Gaussian 09 GINC-KIMIK2035 CBGUSER 000167753 EM64L-G09RevD.01 9-Sep-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 198.17749999999995 0 1 AuxInfo=1/0/N:12,14,11,9,10,7,8,6,5,13,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6s7;s6s8;s1;s11;s2s3s4;s4;s7;s8;s9;s10;s11;s11;s12;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21109.inp" -scrdir="/scratch/" chk=000167753.chk nprocshared=4 mem=7GB #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 000167753 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 6 7 7 8 8 9 10 11 11 11 12 12 12 14 14 14 5 11 6 13 13 13 14 24 7 8 9 10 9 15 10 16 17 18 12 19 20 21 22 23 25 26 27 1.7821 1.8153 1.361 1.4084 1.2275 1.3797 1.4445 1.0153 1.3949 1.395 1.3947 1.395 1.3948 1.087 1.3949 1.0873 1.0867 1.0866 1.5169 1.0942 1.0947 1.0954 1.0954 1.0951 1.0924 1.0927 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 1 1 7 2 2 9 5 5 9 5 5 10 6 6 7 6 6 8 1 1 1 12 12 19 11 11 11 21 21 22 2 2 3 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 11 13 14 24 24 7 8 8 9 10 10 9 15 15 10 16 16 7 17 17 8 18 18 12 19 20 19 20 20 21 22 23 22 23 23 3 4 4 25 26 27 26 27 27 101.733 114.9471 123.5665 118.2198 118.2137 119.9847 120.0209 119.9943 119.9956 119.9992 120.0052 120.0088 121.3348 118.654 119.9962 121.0511 118.9527 119.9975 120.3632 119.6392 119.998 120.3649 119.6372 110.5586 109.8878 109.175 109.1712 109.826 108.1841 111.5362 111.5385 109.9099 108.5569 107.564 107.5725 123.6484 110.7485 125.603 111.4228 108.1728 108.1817 109.8548 109.8486 109.3088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 11 11 5 5 5 13 13 6 6 14 14 24 24 13 13 13 24 24 24 1 1 8 8 1 1 7 7 2 2 10 10 2 2 9 9 5 5 15 15 5 5 16 16 1 1 1 19 19 19 20 20 20 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 5 5 11 11 11 6 6 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 7 8 12 19 20 9 10 3 4 2 3 2 3 25 26 27 25 26 27 9 15 9 15 10 16 10 16 7 17 7 17 8 18 8 18 6 17 6 17 6 18 6 18 21 22 23 21 22 23 21 22 23 60.0002 -120.007 -179.9979 -59.424 59.0758 90.0001 -89.9929 -0.1264 -179.9955 -179.9933 0.1407 -0.0473 -179.9133 -0.0038 -120.8538 120.8443 -179.9498 59.2002 -59.1017 179.9992 0.562 0.0064 -179.4308 -179.9933 0.0195 -0.0005 -179.9877 -179.9817 -0.0866 0.0113 179.9064 179.9875 -0.0421 -0.0054 179.9649 -0.0118 -179.9076 179.4404 -0.4554 0.0 -179.9706 179.9874 0.0169 -60.6662 60.9062 -179.8739 178.3333 -60.0944 59.1256 59.8723 -178.5553 -59.3354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 162 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= 5683 LenP2D= 18427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.48D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00539 0.00606 0.01104 0.01433 0.01584 0.01900 0.01960 0.02099 0.02151 0.02156 0.02156 0.02158 0.02159 0.02170 0.02180 0.02286 0.04755 0.05197 0.05584 0.05750 0.06856 0.07327 0.07863 0.10480 0.13518 0.14889 0.15673 0.15997 0.15999 0.15999 0.16000 0.16000 0.16005 0.16086 0.16101 0.16402 0.17341 0.20976 0.22003 0.22023 0.22874 0.23543 0.24591 0.24976 0.25005 0.25035 0.26383 0.26462 0.27650 0.30268 0.34168 0.34203 0.34230 0.34237 0.34306 0.34437 0.34505 0.34623 0.35104 0.35149 0.35203 0.35268 0.39500 0.42263 0.42448 0.44290 0.45168 0.46139 0.46468 0.46574 0.47503 0.49253 0.50850 0.89379 RFO step: Lambda=-5.06807807D-07. 1 2 3 0.00182217 0.00000238 0.00000000 0.00000202 0.00000164 0.00000164 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 D50 D51 D52 3.48429 3.60844 2.69902 2.71463 2.36334 2.59555 2.76838 1.92785 2.67650 2.67558 2.66363 2.66135 2.66660 2.06936 2.66950 2.06819 2.06793 2.06787 2.90068 2.08372 2.08326 2.08699 2.08744 2.08923 2.08165 2.08931 2.08926 1.75576 2.05533 2.13069 2.04617 2.10633 2.11724 2.07384 2.09122 2.08081 2.08286 2.11786 2.09815 2.09561 2.08927 2.09806 2.08755 2.09757 2.08064 2.08978 2.11263 2.08017 2.09083 2.11212 1.89640 1.88668 1.87356 1.94419 1.95365 1.90679 1.94134 1.94215 1.91889 1.88837 1.88586 1.88535 2.17643 1.87633 2.23042 1.88448 1.94228 1.94243 1.89587 1.89595 1.90169 1.01736 -2.16942 3.09068 -1.08024 0.97475 1.59581 -1.60674 -0.00030 -3.14120 3.14000 -0.00086 -0.00011 -3.14098 0.00076 -2.07836 2.08008 3.14082 1.06170 -1.06305 3.11370 -0.00856 0.01774 -3.10452 -3.09673 0.05012 0.00037 -3.13597 3.08104 -0.07804 0.00167 3.12578 -3.06309 0.06636 0.01621 -3.13753 -0.01871 3.14060 3.10362 -0.02025 -0.01711 3.13678 3.11919 -0.01010 -1.05645 1.05046 3.13854 -3.13294 -1.02604 1.06204 1.00958 3.11648 -1.07862 -0.00022 0.00002 0.00006 0.00005 -0.00022 0.00006 0.00004 0.00000 0.00005 0.00007 0.00001 0.00004 0.00005 0.00001 0.00000 0.00001 0.00004 0.00004 -0.00007 0.00002 0.00002 0.00001 0.00003 0.00006 -0.00002 0.00004 0.00004 0.00001 -0.00002 0.00008 0.00004 -0.00012 0.00002 0.00007 -0.00009 0.00007 0.00000 -0.00007 0.00004 0.00003 -0.00007 0.00005 0.00001 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00001 -0.00005 0.00006 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00006 0.00004 0.00002 -0.00004 -0.00004 -0.00004 0.00005 0.00003 -0.00008 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00049 -0.00017 -0.00015 -0.00016 -0.00015 -0.00001 -0.00011 0.00004 -0.00005 -0.00003 -0.00004 0.00000 0.00003 -0.00005 -0.00002 -0.00005 -0.00001 -0.00001 -0.00022 -0.00006 -0.00004 -0.00003 -0.00002 -0.00005 -0.00013 -0.00004 -0.00004 -0.00003 -0.00033 0.00016 0.00022 -0.00038 -0.00004 0.00007 -0.00003 0.00011 0.00006 -0.00015 -0.00001 0.00015 -0.00014 0.00000 0.00013 -0.00013 0.00010 0.00003 -0.00012 0.00009 0.00003 -0.00013 0.00010 0.00010 -0.00003 -0.00010 -0.00005 -0.00001 0.00017 0.00012 -0.00002 0.00001 -0.00011 -0.00019 0.00028 -0.00022 -0.00003 0.00014 -0.00013 -0.00013 0.00011 0.00010 -0.00008 0.00029 0.00034 0.00069 0.00068 0.00071 -0.00042 -0.00008 0.00014 -0.00003 0.00012 -0.00006 0.00014 -0.00004 0.00003 -0.00012 0.00016 0.00001 -0.00014 0.00014 -0.00005 -0.00005 -0.00010 -0.00010 0.00014 -0.00027 0.00019 -0.00023 0.00037 0.00056 0.00002 0.00021 -0.00028 -0.00058 0.00007 -0.00023 0.00000 -0.00020 0.00000 -0.00019 -0.00017 0.00013 0.00024 0.00054 -0.00021 0.00001 -0.00016 -0.00033 -0.00011 -0.00028 -0.00022 0.00000 -0.00017 -0.00058 0.00026 0.00021 0.00026 -0.00019 0.00017 0.00016 -0.00005 0.00011 0.00017 0.00000 0.00006 0.00006 0.00006 -0.00001 0.00005 0.00012 0.00011 -0.00013 0.00007 0.00008 0.00005 0.00009 0.00021 0.00004 0.00013 0.00013 0.00005 0.00002 0.00031 0.00017 -0.00048 0.00012 0.00023 -0.00037 0.00024 -0.00007 -0.00017 0.00019 0.00014 -0.00034 0.00021 0.00006 -0.00027 0.00008 0.00018 -0.00025 0.00006 0.00011 -0.00018 0.00024 -0.00031 -0.00022 0.00020 0.00013 -0.00008 0.00032 0.00018 0.00008 -0.00015 -0.00023 -0.00024 -0.00007 0.00040 -0.00033 0.00014 0.00013 0.00013 -0.00007 -0.00006 -0.00027 0.00205 0.00175 -0.00351 -0.00331 -0.00368 -0.00222 -0.00235 0.00007 0.00013 0.00001 0.00007 0.00008 0.00014 0.00010 0.00002 0.00018 0.00003 -0.00005 0.00011 -0.00048 -0.00010 -0.00019 0.00019 0.00017 0.00035 -0.00011 0.00007 -0.00011 0.00022 0.00002 0.00035 -0.00020 -0.00045 -0.00032 -0.00057 0.00023 -0.00010 -0.00013 -0.00047 0.00036 0.00061 0.00018 0.00043 -0.00058 -0.00042 -0.00055 -0.00047 -0.00031 -0.00044 -0.00061 -0.00045 -0.00059 -0.00107 0.00008 0.00006 0.00010 -0.00034 0.00016 0.00005 -0.00001 0.00006 0.00014 -0.00004 0.00006 0.00009 0.00000 -0.00003 0.00001 0.00011 0.00010 -0.00035 0.00002 0.00004 0.00002 0.00007 0.00016 -0.00009 0.00009 0.00009 0.00002 -0.00031 0.00048 0.00039 -0.00086 0.00008 0.00031 -0.00040 0.00035 -0.00001 -0.00032 0.00018 0.00030 -0.00048 0.00021 0.00019 -0.00040 0.00018 0.00020 -0.00037 0.00016 0.00014 -0.00031 0.00033 -0.00021 -0.00025 0.00010 0.00008 -0.00008 0.00050 0.00030 0.00006 -0.00013 -0.00034 -0.00043 0.00021 0.00017 -0.00038 0.00028 0.00000 -0.00001 0.00004 0.00004 -0.00034 0.00234 0.00208 -0.00283 -0.00264 -0.00297 -0.00264 -0.00243 0.00021 0.00010 0.00014 0.00002 0.00022 0.00010 0.00012 -0.00010 0.00034 0.00004 -0.00019 0.00025 -0.00053 -0.00016 -0.00029 0.00008 0.00031 0.00008 0.00008 -0.00016 0.00026 0.00078 0.00004 0.00056 -0.00049 -0.00103 -0.00025 -0.00079 0.00023 -0.00030 -0.00013 -0.00067 0.00019 0.00074 0.00043 0.00097 -0.00078 -0.00041 -0.00071 -0.00080 -0.00042 -0.00073 -0.00083 -0.00046 -0.00076 3.48322 3.60852 2.69908 2.71473 2.36300 2.59570 2.76843 1.92784 2.67655 2.67572 2.66359 2.66141 2.66668 2.06936 2.66946 2.06819 2.06804 2.06798 2.90033 2.08374 2.08331 2.08701 2.08750 2.08939 2.08156 2.08940 2.08936 1.75577 2.05503 2.13116 2.04656 2.10547 2.11732 2.07415 2.09082 2.08116 2.08284 2.11754 2.09833 2.09590 2.08878 2.09827 2.08774 2.09717 2.08081 2.08999 2.11226 2.08033 2.09097 2.11181 1.89674 1.88647 1.87332 1.94429 1.95374 1.90671 1.94184 1.94245 1.91895 1.88824 1.88552 1.88493 2.17664 1.87650 2.23005 1.88477 1.94228 1.94243 1.89591 1.89599 1.90135 1.01970 -2.16734 3.08786 -1.08287 0.97178 1.59317 -1.60918 -0.00009 -3.14110 3.14014 -0.00085 0.00012 -3.14087 0.00089 -2.07846 2.08042 3.14086 1.06151 -1.06280 3.11317 -0.00871 0.01745 -3.10443 -3.09641 0.05020 0.00044 -3.13613 3.08130 -0.07725 0.00171 3.12634 -3.06358 0.06532 0.01596 -3.13832 -0.01848 3.14030 3.10349 -0.02092 -0.01693 3.13751 3.11962 -0.00913 -1.05723 1.05005 3.13783 -3.13374 -1.02646 1.06132 1.00875 3.11603 -1.07938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000045 0.005001 0.001823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.016395e-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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 14 14 14 5 11 6 13 13 13 14 24 7 8 9 10 9 15 10 16 17 18 12 19 20 21 22 23 25 26 27 1.8438 1.9095 1.4283 1.4365 1.2506 1.3735 1.465 1.0202 1.4163 1.4159 1.4095 1.4083 1.4111 1.0951 1.4126 1.0944 1.0943 1.0943 1.535 1.1027 1.1024 1.1044 1.1046 1.1056 1.1016 1.1056 1.1056 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 6 13 13 14 1 1 7 2 2 9 5 5 9 5 5 10 6 6 7 6 6 8 1 1 1 12 12 19 11 11 11 21 21 22 2 2 3 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 11 13 14 24 24 7 8 8 9 10 10 9 15 15 10 16 16 7 17 17 8 18 18 12 19 20 19 20 20 21 22 23 22 23 23 3 4 4 25 26 27 26 27 27 100.5974 117.7619 122.0793 117.2369 120.6837 121.3088 118.8225 119.8183 119.2218 119.3388 121.3445 120.2153 120.0694 119.7061 120.2098 119.6077 120.1819 119.2117 119.7358 121.0448 119.1852 119.7957 121.0154 108.6559 108.0987 107.3473 111.3939 111.9359 109.251 111.2309 111.2771 109.9445 108.1958 108.0517 108.0228 124.7004 107.5058 127.7937 107.973 111.2845 111.2932 108.6252 108.63 108.9588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 11 11 5 5 5 13 13 6 6 14 14 24 24 13 13 13 24 24 24 1 1 8 8 1 1 7 7 2 2 10 10 2 2 9 9 5 5 15 15 5 5 16 16 1 1 1 19 19 19 20 20 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 5 5 11 11 11 6 6 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 7 8 12 19 20 9 10 3 4 2 3 2 3 25 26 27 25 26 27 9 15 9 15 10 16 10 16 7 17 7 17 8 18 8 18 6 17 6 17 6 18 6 18 21 22 23 21 22 23 21 22 58.2906 -124.2986 177.0832 -61.8931 55.8488 91.4332 -92.0596 -0.0174 -179.9776 179.909 -0.0495 -0.0061 -179.9647 0.0436 -119.0814 119.1795 179.9559 60.8308 -60.9082 178.402 -0.4903 1.0166 -177.8756 -177.4293 2.8718 0.021 -179.6779 176.5307 -4.4711 0.0958 179.094 -175.5021 3.8019 0.9287 -179.7673 -1.0721 179.9433 177.8242 -1.1604 -0.9806 179.7242 178.7165 -0.5787 -60.53 60.1869 179.8252 -179.5045 -58.7876 60.8507 57.8444 178.5613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:12,14,11,9,10,7,8,6,5,13,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6s7;s6s8;s1;s11;s2s3s4;s4;s7;s8;s9;s10;s11;s11;s12;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.932930 0.000000 6.329283 2.325043 0.000000 7.989767 2.294266 2.319890 0.000000 1.782143 4.150787 4.717420 6.232608 0.000000 4.571912 1.361018 2.670979 3.532475 2.789770 0.000000 2.758008 3.658291 4.297315 5.678970 1.394915 2.415780 0.000000 2.758568 3.658614 4.298839 5.679316 1.394996 2.416104 2.416064 0.000000 4.058304 2.386545 3.302781 4.366758 2.416088 1.394718 1.394819 2.789889 0.000000 4.058670 2.386850 3.304540 4.367042 2.416061 1.395021 2.789695 1.394885 2.416048 0.000000 1.815250 6.547802 7.406186 8.751255 2.790495 5.250860 3.253418 3.857846 4.525120 4.977473 0.000000 2.744089 8.055721 8.813073 10.246174 4.167061 6.746279 4.687311 5.180167 6.003685 6.395936 1.516899 0.000000 6.650488 1.408354 1.227455 1.379665 4.913496 2.335116 4.412254 4.412553 3.181883 3.182093 7.501483 8.977056 0.000000 9.087812 3.677108 2.900194 1.444465 7.378717 4.810804 6.827663 6.827944 5.564886 5.565063 9.975202 11.446203 2.488714 0.000000 2.916500 4.524237 5.045539 6.431779 2.168971 3.391588 1.087011 3.409959 2.140372 3.876463 3.071177 4.363038 5.210476 7.525636 0.000000 2.912395 4.527911 5.055025 6.437813 2.166322 3.394302 3.408398 1.087301 3.877058 2.143903 4.130108 5.258681 5.216582 7.532788 4.321335 0.000000 4.908730 2.635491 3.492381 4.265884 3.398412 2.158331 2.150723 3.876568 1.086696 3.403279 5.179244 6.616845 3.276046 5.398450 2.453502 4.963752 0.000000 4.909247 2.635847 3.496643 4.266878 3.398324 2.158540 3.876278 2.150680 3.403150 1.086598 5.871726 7.241663 3.277113 5.399590 4.963060 2.458572 4.304993 0.000000 2.417357 6.343185 7.217077 8.493612 2.962873 5.111158 2.923155 4.205592 4.149367 5.134160 1.094155 2.142016 7.281864 9.706093 2.436201 4.714811 4.604513 6.122511 0.000000 2.408106 6.330468 7.484053 8.602699 2.949056 5.097889 3.488794 3.724138 4.562558 4.744987 1.094728 2.150777 7.422494 9.902498 3.539385 3.935714 5.263445 5.542483 1.772908 0.000000 2.960670 8.470988 9.209844 10.671539 4.504355 7.147301 5.285517 5.295384 6.582806 6.590779 2.172703 1.095350 9.391148 11.870673 5.136863 5.146593 7.310411 7.322679 3.066255 2.508137 0.000000 2.962853 8.470940 8.982966 10.573099 4.505559 7.147537 4.921408 5.637037 6.293920 6.868022 2.172754 1.095380 9.269728 11.695957 4.440062 5.758350 6.841422 7.763068 2.499422 3.072827 1.778575 0.000000 3.719728 8.584786 9.528091 10.807818 4.941779 7.330963 5.294100 5.956376 6.533574 7.080908 2.152143 1.095133 9.592771 12.055747 4.885583 6.090580 7.045805 7.931565 2.468769 2.480299 1.767227 1.767347 0.000000 8.319900 2.396214 3.195204 1.015313 6.538781 3.752546 5.965369 5.965448 4.609751 4.609715 8.911824 10.425280 2.063753 2.122270 6.719531 6.723914 4.465271 4.465219 8.641908 8.655096 10.855625 10.835022 10.906782 0.000000 8.848425 3.983617 2.519150 2.105380 7.221302 4.895787 6.715658 6.715876 5.568911 5.568993 9.883623 11.309144 2.609672 1.092442 7.383610 7.391614 5.457756 5.459077 9.633968 9.915686 11.721552 11.472423 11.988958 3.008813 0.000000 9.725407 4.248220 3.640549 2.065197 8.012371 5.420682 7.303276 7.592696 5.994379 6.343644 10.497908 11.973841 3.180626 1.092710 7.893857 8.374359 5.634504 6.279689 10.127991 10.443314 12.474578 12.200282 12.526110 2.461407 1.788382 0.000000 9.725589 4.248220 3.641672 2.065265 8.012404 5.420692 7.592405 7.303581 6.343428 5.994570 10.647938 12.122828 3.180632 1.092650 8.367818 7.901352 6.278638 5.635639 10.455730 10.503153 12.477756 12.426743 12.743732 2.460956 1.788266 1.782549 0.000000 2.5871303 0.2083566 0.2054547 -9.96260 -9.93251 -9.92758 -9.91622 -9.90849 -9.90761 -9.90698 -9.90648 -9.88876 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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 -88.06913 -18.80642 -18.74497 -14.03296 -10.04716 -9.96260 -9.93251 -9.92758 -9.91622 -9.90849 -9.90761 -9.90698 -9.90648 -9.88876 -7.67311 -5.69647 -5.69101 -5.68160 -1.03605 -0.95254 -0.86164 -0.79601 -0.74402 -0.69930 -0.68895 -0.66544 -0.62569 -0.57434 -0.56504 -0.54214 -0.52971 -0.51362 -0.44283 -0.44208 -0.43673 -0.41671 -0.41209 -0.40855 -0.39608 -0.38361 -0.37612 -0.37130 -0.36635 -0.35517 -0.34595 -0.32653 -0.32184 -0.31519 -0.30606 -0.27508 -0.25847 -0.23625 -0.23394 -0.22573 -0.22131 -0.18150 -0.04254 -0.03900 -0.00086 0.03449 0.05448 0.05764 0.08183 0.09380 0.10398 0.11074 0.11525 0.12526 0.14256 0.14615 0.15013 0.15583 0.16088 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3.602104 4.300241 3.449420 2.171268 2.186640 3.924777 1.094303 3.441479 5.306741 6.787992 3.347951 5.464821 2.518208 5.019164 0.000000 5.001642 2.669272 3.626843 4.312124 3.449890 2.170802 3.925092 2.187689 3.442101 1.094272 6.058359 7.404449 3.363410 5.483471 5.019654 2.526736 4.334465 0.000000 2.483998 6.542081 7.569009 8.691616 3.050794 5.261080 3.014593 4.341466 4.277592 5.306073 1.102659 2.192446 7.551713 9.963013 2.473277 4.823016 4.748435 6.316525 0.000000 2.473223 6.432429 7.784338 8.691184 2.982138 5.167902 3.495796 3.824518 4.597572 4.864671 1.102415 2.199037 7.611490 10.055499 3.502731 4.036757 5.300852 5.700577 1.797985 0.000000 2.996838 8.603735 9.580615 10.831221 4.563715 7.233366 5.372638 5.361741 6.683061 6.681614 2.191706 1.104386 9.636456 12.119670 5.216036 5.173818 7.437964 7.431891 3.112825 2.547952 0.000000 2.994378 8.677179 9.395693 10.822259 4.598790 7.291026 5.066515 5.729376 6.460659 6.997736 2.192469 1.104625 9.579484 12.033210 4.585954 5.793757 7.050625 7.901289 2.546521 3.117887 1.789342 0.000000 3.805085 8.805235 9.939365 11.027542 5.060743 7.506697 5.434012 6.106186 6.702219 7.268273 2.176277 1.105571 9.899996 12.345715 5.001374 6.202872 7.239935 8.142258 2.539841 2.553824 1.788479 1.788345 0.000000 8.400787 2.319192 3.223008 1.020177 6.557315 3.747237 5.973824 5.975715 4.602894 4.604607 8.972129 10.500480 2.051796 2.170756 6.751438 6.758786 4.438237 4.442575 8.729097 8.610819 10.870735 10.956188 10.995828 0.000000 9.151889 3.932301 2.468088 2.086974 7.438244 4.953249 6.885436 6.903358 5.661865 5.671328 10.160497 11.620087 2.536980 1.101562 7.575343 7.624388 5.486162 5.510516 9.888424 10.085511 12.001603 11.825943 12.295775 3.018944 0.000000 10.035256 4.288743 3.682360 2.131758 8.243071 5.554407 7.501689 7.801896 6.142377 6.499101 10.768256 12.278107 3.212347 1.105617 8.115176 8.616163 5.731525 6.392537 10.395950 10.598074 12.736217 12.559989 12.827032 2.578231 1.792699 0.000000 10.031317 4.290051 3.682956 2.131845 8.246003 5.556018 7.792701 7.516718 6.494341 6.151703 10.937042 12.430690 3.212980 1.105590 8.586531 8.153248 6.377347 5.751848 10.741888 10.690359 12.740468 12.772988 13.056187 2.578760 1.792731 1.799716 0.000000 2.5292587 0.1968161 0.1935568 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= 166 166 166 166 166 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 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= 5620 LenP2D= 18156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.61D-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= 166 166 166 166 166 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -990.948794829159 -990.883064764710 0.065730064450 -991.154577426612 -0.271512661902 -991.091285266903 0.063292159709 -991.237003330741 -0.145718063838 -991.274215046687 -0.037211715946 -991.274675384571 -0.000460337884 -991.274826865896 -0.000151481325 -991.274836969600 -0.000010103704 -991.274875228026 -0.000038258426 -991.274875050801 0.000000177225 -991.274875437575 -0.000000386775 -991.274875487759 -0.000000050184 -991.274875501011 -0.000000013252 -991.274875502096 -0.000000001085 -991.274875502134 -0.000000000038 -991.274875502175 -0.000000000041 -991.274875502175 0.000000000000 -991.274875502 18 9.882462887917e+02 -4.211047933560e+03 1.291334389645e+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= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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. -7.84013345e-01 6.61736385e-01 1.20442906e+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 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 0.011482236 -0.025471017 -0.027893627 -0.038837114 0.008560099 0.023086716 0.008419499 -0.009282700 -0.035133585 0.022645609 0.000214664 0.008205630 0.001693555 0.002567918 0.002585402 0.035184749 -0.005242322 -0.007066814 -0.002970050 0.010245978 -0.000616071 -0.000790785 -0.010591856 0.002415771 -0.001365397 0.011341470 -0.000001064 -0.004918367 -0.008817092 0.002944145 0.007637038 0.016517719 0.017294576 0.005805144 -0.001122089 -0.001797840 -0.029055835 0.006132792 0.015423347 -0.003425205 0.001144495 0.003434976 0.004303171 0.002750726 -0.002942527 0.004486812 -0.003289066 -0.000017552 -0.004398516 0.004386700 -0.000222721 -0.004853910 -0.003352973 0.001841281 -0.003679043 0.005826953 -0.000303417 -0.002622768 -0.001167413 0.005753092 0.002413121 -0.005764276 -0.000136926 0.001500042 0.000679391 -0.006093113 0.003020015 0.004141648 0.004254803 0.002346450 0.000958060 0.004713352 0.003567194 -0.001080254 -0.003337762 -0.008336878 0.005879324 -0.004679525 -0.009250767 -0.006166879 -0.001710545 0.038837114 0.011068961 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -991.289078608463 -991.289374234696 -0.000295626233 -991.289372022244 0.000002212452 -991.289375962295 -0.000003940051 -991.289343135814 0.000032826481 -991.289343206993 -0.000000071179 -991.289343217110 -0.000000010117 -991.289343359129 -0.000000142019 -991.289343377216 -0.000000018088 -991.289343377552 -0.000000000336 -991.289343377574 -0.000000000022 -991.289343377584 -0.000000000010 -991.289343378 12 9.873066975167e+02 -4.168558075517e+03 1.270701460977e+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= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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. (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 -88.075992 -18.803200 -18.747371 -14.036660 -10.047562 -9.968796 -9.937241 -9.936443 -9.926920 -9.916269 -9.915101 -9.914825 -9.914411 -9.895615 -7.677032 -5.700515 -5.695714 -5.685727 -1.008359 -0.934181 -0.858196 -0.787758 -0.729257 -0.692536 -0.686542 -0.659428 -0.621179 -0.566601 -0.561683 -0.542210 -0.527571 -0.507016 -0.437780 -0.432703 -0.431402 -0.412108 -0.409826 -0.406109 -0.392636 -0.384620 -0.373785 -0.365703 -0.361230 -0.351901 -0.343016 -0.326449 -0.320088 -0.317037 -0.302761 -0.277813 -0.255366 -0.237324 -0.234382 -0.225305 -0.223925 -0.185362 -0.048350 -0.044853 -0.005940 0.012270 0.031188 0.049489 0.072482 0.083959 0.098101 0.104405 0.107797 0.115866 0.139114 0.140971 0.143947 0.145700 0.149641 0.165823 0.169638 0.170571 0.175179 0.186977 0.192876 0.213751 0.217998 0.224804 0.227265 0.243168 0.254170 0.254644 0.266727 0.283450 0.287845 0.293046 0.297732 0.306669 0.313063 0.327913 0.334703 0.342281 0.346074 0.364243 0.375725 0.390699 0.395942 0.398771 0.403746 0.414044 0.422323 0.435619 0.441612 0.445692 0.469526 0.488588 0.502953 0.527417 0.539467 0.555427 0.564185 0.597991 0.607126 0.612500 0.626219 0.633313 0.652398 0.673157 0.719953 0.739471 0.743933 0.778402 0.806758 0.826454 0.847749 0.882626 0.884807 0.893247 0.904788 0.912632 0.937263 0.949076 0.953706 0.969927 1.019590 1.031377 1.044710 1.056827 1.062005 1.067483 1.083592 1.090499 1.105976 1.181788 1.216595 1.247036 1.266324 1.325839 1.364551 1.455732 1.661548 1.746896 5.150126 5.177841 5.265568 7.436475 22.286531 22.349170 22.495589 22.520459 22.537088 22.567662 22.623639 22.628343 22.677142 22.769530 31.453821 41.530992 41.550699 191.684120 121.096202 29.115753 29.117513 22.046475 15.960287 15.957135 15.956331 15.958317 15.958527 15.955094 15.954442 15.955098 15.954812 15.957505 18.392719 17.452580 17.460274 17.473406 2.430860 2.751210 2.059997 1.566143 1.690846 1.607336 1.616698 1.649367 1.917301 1.642424 1.557915 1.603881 1.656973 1.410683 1.432094 1.387727 1.678348 1.129578 1.272703 1.250632 1.638643 1.179767 1.647274 1.424850 1.345295 1.330711 1.547752 1.380103 1.389624 1.103413 1.676398 1.721342 2.363293 1.995038 1.172033 1.941955 1.927773 1.832900 1.539246 1.456748 2.412095 1.827490 2.251765 1.908150 1.793328 1.525144 1.351727 1.196588 1.115119 1.645325 1.418116 1.131738 1.180355 1.386289 1.292840 1.311196 1.036892 1.288697 1.110267 1.225925 1.253079 1.421026 1.304061 1.634385 1.342708 1.680995 1.395799 1.464075 1.293291 1.345963 1.984071 1.174778 1.509620 1.412501 1.530479 1.471277 2.456133 1.619750 1.907017 1.576990 1.726844 1.599686 1.914497 2.018754 1.955779 1.839005 2.523563 1.799778 2.038458 1.888910 2.017680 2.664562 1.791359 2.492117 2.368335 2.122739 2.812319 2.402772 2.221597 3.181419 2.336264 2.939318 2.321014 2.156885 2.401091 2.548200 2.662228 2.650302 2.645610 2.642211 2.978433 2.810943 2.824359 2.990037 2.868008 2.905002 2.871528 2.961541 2.844057 3.050517 3.017294 2.885106 2.995919 2.622120 2.662242 2.526897 2.560750 2.589209 2.615823 2.528477 2.679191 3.040505 2.599060 2.670308 3.700372 2.953619 5.112475 5.398016 13.870649 13.850053 13.880589 29.747003 57.405099 57.397511 57.406887 57.405338 57.393374 57.408002 57.389328 57.384449 57.395504 57.382873 80.073940 105.844045 105.845108 495.218535 9.873066975167D+02 PT850.700S Sat Sep 9 09:48:40 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 0.234998 -0.316463 -0.240458 -0.371534 -0.224578 0.401268 -0.162855 -0.237369 -0.360862 -0.345344 -0.634546 -0.655455 0.257246 -0.611546 0.248193 0.258758 0.247262 0.248049 0.251568 0.266637 0.231533 0.230157 0.223697 0.326081 0.273515 0.230944 0.231106 0.00000 -9.96880 -9.93724 -9.93644 -9.92692 -9.91627 -9.91510 -9.91482 -9.91441 -9.89561 -7.67703 -5.70052 -5.69571 -5.68573 -1.00836 -0.93418 -0.85820 -0.78776 -0.72926 -0.69254 -0.68654 -0.65943 -0.62118 -0.56660 -0.56168 -0.54221 -0.52757 -0.50702 -0.43778 -0.43270 -0.43140 -0.41211 -0.40983 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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 0.74105 1.22734 0.97786 1.00821 1.07162 0.88370 1.78878 1.80308 1.80330 0.21241 0.21041 0.21070 0.57642 0.75656 0.75507 0.31642 0.72356 0.75683 1.13232 0.85939 0.94097 0.90454 0.97503 1.30471 1.16031 0.19781 0.49079 0.39515 1.13253 0.85917 0.97612 0.84733 1.27350 1.07403 1.03418 0.43050 0.39140 0.23451 1.15908 0.83132 0.82053 0.68485 0.94453 1.19245 0.99275 0.08731 0.47218 0.18568 1.17445 0.81405 0.74174 0.63568 0.84096 0.92119 0.80165 0.03184 0.01910 0.22147 1.17445 0.81403 0.77290 0.32343 0.74716 0.94940 0.83076 -0.05741 -0.12947 0.15675 1.17440 0.81408 0.75533 0.51215 0.90384 0.92026 0.78441 -0.00443 0.07512 0.22698 1.17441 0.81407 0.75582 0.53057 0.90344 0.93140 0.76989 -0.01384 0.16310 0.20308 1.17438 0.81407 0.75439 0.53701 0.90865 0.92692 0.78346 0.07009 0.16619 0.21970 1.17438 0.81407 0.75501 0.53274 0.91411 0.91614 0.78804 0.08844 0.11769 0.24010 1.17438 0.81427 0.72254 0.74874 0.86275 0.87154 0.88670 0.09395 0.19628 0.21786 1.17423 0.81441 0.72409 0.68184 0.85026 0.92991 0.92954 0.10426 0.22135 0.21843 1.17456 0.81443 0.80091 0.13509 0.82848 0.78932 0.84028 0.10092 0.15403 0.09366 1.17424 0.81446 0.73208 0.69655 0.81022 0.95326 0.92748 0.09940 0.20487 0.18941 0.51464 0.24360 0.51336 0.23177 0.51169 0.24119 0.51152 0.24050 0.51279 0.23963 0.51064 0.22487 0.50863 0.25966 0.50833 0.26191 0.50830 0.26956 0.49025 0.17707 0.50467 0.22307 0.51129 0.25846 0.51128 0.25819 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 0.176680 -0.361006 -0.253272 -0.370685 -0.202124 0.417992 -0.162152 -0.231964 -0.354861 -0.340734 -0.588998 -0.648323 0.268312 -0.601973 0.241759 0.254871 0.247121 0.247974 0.247578 0.264489 0.231712 0.229759 0.222140 0.332678 0.272255 0.230244 0.230526 0.00000 -5.74161916e-01 6.96249539e-01 1.28040595e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4594 1.7697 3.2545 3.9816 -62.6956 -84.5529 -96.7880 2.5625 -3.5412 -2.7971 18.6499 -3.2074 -15.4425 2.5625 -3.5412 -2.7971 -186.1384 9.2139 32.1507 -31.6589 40.4577 50.5410 -33.7277 6.3626 8.6219 -1.6812 -5534.5990 -397.6024 -305.9825 73.3811 21.6786 29.5515 -21.0990 8.9746 -4.9129 -1175.4455 -1171.1285 -124.1681 -6.0202 6.2898 6.4125 0 -991.2893434 5.741E-9 7.844E-5 13.8657443,-2.3846208,-11.4811235,1.9051868,-2.6327727,-2.0795607 C01 [X(C10H13N1O2S1)] -0.5741619 0.6962495 1.280406 @ -0.000248818 0.000058099 0.000029774 -0.000037847 -0.000078789 0.000073060 -0.000085287 0.000061458 0.000200790 0.000069393 -0.000025142 -0.000054162 0.000373662 -0.000055904 -0.000083705 -0.000037777 0.000094533 -0.000006836 0.000023058 -0.000018119 0.000017352 -0.000061706 0.000019023 0.000020585 -0.000024644 -0.000078224 -0.000028556 0.000040778 0.000005005 -0.000037106 0.000143026 -0.000009678 -0.000028579 -0.000215603 -0.000043451 0.000013355 0.000144395 -0.000023482 -0.000234725 0.000035931 -0.000003028 -0.000003115 -0.000037968 0.000039536 0.000003343 -0.000030613 -0.000025305 -0.000016750 0.000019106 0.000056153 0.000017882 0.000011196 -0.000044637 0.000030875 -0.000017558 0.000013099 0.000009513 -0.000022113 -0.000012419 0.000016956 0.000052570 0.000005415 0.000000605 0.000044281 0.000017545 -0.000012639 0.000051666 0.000031726 0.000020688 -0.000084426 -0.000001564 0.000001561 -0.000017610 0.000009834 0.000016824 -0.000042473 0.000019431 0.000017702 -0.000044618 -0.000011115 0.000015304 198.17749999999995 AuxInfo=1/0/N:12,14,11,9,10,7,8,6,5,13,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6s7;s6s8;s1;s11;s2s3s4;s4;s7;s8;s9;s10;s11;s11;s12;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000167753 EM64L-G09RevD.01 9-Sep-2017 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:12,14,11,9,10,7,8,6,5,13,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6s7;s6s8;s1;s11;s2s3s4;s4;s7;s8;s9;s10;s11;s11;s12;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21576.inp" -scrdir="/scratch/" chk=000167753-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000167753 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| 0.000367 0.000085 0.115065 0.029797 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.286254e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 919.2605399353 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:12,14,11,9,10,7,8,6,5,13,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6s7;s6s8;s1;s11;s2s3s4;s4;s7;s8;s9;s10;s11;s11;s12;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.081810 0.000000 6.696340 2.381840 0.000000 8.194540 2.266522 2.357096 0.000000 1.843807 4.238380 5.022231 6.369276 0.000000 4.654864 1.428259 2.823618 3.598497 2.811883 0.000000 2.849515 3.734993 4.556855 5.792250 1.416341 2.432982 0.000000 2.814494 3.735769 4.576156 5.799974 1.415858 2.432936 2.450508 0.000000 4.162175 2.447927 3.492286 4.443475 2.451291 1.409533 1.411102 2.830614 0.000000 4.139256 2.448353 3.501943 4.447950 2.452134 1.408328 2.830940 1.412636 2.456702 0.000000 1.909504 6.726223 7.786067 8.941156 2.888046 5.384132 3.345182 3.995741 4.641773 5.139311 0.000000 2.806696 8.244147 9.213167 10.455683 4.262608 6.884371 4.809564 5.293096 6.147155 6.540324 1.534975 0.000000 6.910790 1.436523 1.250625 1.373503 5.111801 2.452530 4.582524 4.593275 3.311560 3.317385 7.774245 9.266024 0.000000 9.380215 3.673414 2.928891 1.464961 7.592890 4.911647 7.006172 7.019060 5.686723 5.694006 10.238191 11.736867 2.483924 0.000000 2.989790 4.617579 5.308443 6.564939 2.181605 3.425679 1.095057 3.443491 2.172981 3.925585 3.117449 4.468485 5.391718 7.725296 0.000000 2.922544 4.622183 5.359104 6.587359 2.175685 3.428281 3.440069 1.094438 3.924971 2.178960 4.243529 5.330438 5.421103 7.761126 4.345163 0.000000 5.035882 2.667440 3.602105 4.300241 3.449420 2.171268 2.186640 3.924777 1.094304 3.441480 5.306741 6.787992 3.347952 5.464822 2.518208 5.019164 0.000000 5.001641 2.669271 3.626843 4.312125 3.449889 2.170801 3.925092 2.187689 3.442100 1.094271 6.058360 7.404449 3.363410 5.483470 5.019655 2.526735 4.334465 0.000000 2.483999 6.542082 7.569009 8.691616 3.050795 5.261080 3.014592 4.341467 4.277592 5.306073 1.102659 2.192446 7.551714 9.963013 2.473277 4.823016 4.748434 6.316525 0.000000 2.473223 6.432428 7.784338 8.691184 2.982138 5.167902 3.495796 3.824518 4.597572 4.864670 1.102416 2.199038 7.611489 10.055499 3.502731 4.036757 5.300851 5.700577 1.797986 0.000000 2.996838 8.603735 9.580616 10.831222 4.563715 7.233366 5.372638 5.361741 6.683061 6.681614 2.191706 1.104386 9.636457 12.119670 5.216037 5.173818 7.437964 7.431891 3.112825 2.547953 0.000000 2.994378 8.677179 9.395693 10.822259 4.598790 7.291026 5.066514 5.729376 6.460659 6.997736 2.192468 1.104625 9.579484 12.033210 4.585954 5.793757 7.050624 7.901289 2.546521 3.117887 1.789342 0.000000 3.805086 8.805235 9.939366 11.027543 5.060743 7.506697 5.434012 6.106186 6.702219 7.268273 2.176276 1.105571 9.899996 12.345715 5.001375 6.202872 7.239934 8.142258 2.539841 2.553825 1.788479 1.788345 0.000000 8.400787 2.319192 3.223008 1.020177 6.557315 3.747238 5.973824 5.975715 4.602894 4.604608 8.972129 10.500480 2.051795 2.170755 6.751438 6.758786 4.438237 4.442575 8.729097 8.610819 10.870736 10.956188 10.995828 0.000000 9.151889 3.932301 2.468087 2.086973 7.438244 4.953249 6.885437 6.903357 5.661865 5.671328 10.160497 11.620087 2.536980 1.101563 7.575343 7.624387 5.486163 5.510516 9.888424 10.085511 12.001603 11.825942 12.295775 3.018944 0.000000 10.035256 4.288743 3.682360 2.131757 8.243071 5.554406 7.501689 7.801895 6.142377 6.499101 10.768257 12.278107 3.212346 1.105617 8.115176 8.616162 5.731525 6.392536 10.395949 10.598073 12.736218 12.559988 12.827032 2.578230 1.792700 0.000000 10.031318 4.290052 3.682957 2.131845 8.246003 5.556018 7.792702 7.516718 6.494341 6.151704 10.937043 12.430691 3.212980 1.105590 8.586532 8.153247 6.377348 5.751848 10.741888 10.690359 12.740469 12.772989 13.056187 2.578760 1.792731 1.799716 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:12,14,11,9,10,7,8,6,5,13,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6s7;s6s8;s1;s11;s2s3s4;s4;s7;s8;s9;s10;s11;s11;s12;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5292583 0.1968161 0.1935568 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= 5620 LenP2D= 18156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.61D-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= 166 166 166 166 166 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -990.978960456925 -990.875858604203 0.103101852722 -991.160757890527 -0.284899286324 -991.125962120577 0.034795769950 -991.250310480466 -0.124348359889 -991.287853212363 -0.037542731897 -991.289123386594 -0.001270174231 -991.289292170925 -0.000168784332 -991.289334963283 -0.000042792358 -991.289289349919 0.000045613364 -991.289287122663 0.000002227257 -991.289289851017 -0.000002728355 -991.289289817648 0.000000033369 -991.289289894103 -0.000000076456 -991.289289895046 -0.000000000942 -991.289289895117 -0.000000000071 -991.289289895134 -0.000000000017 -991.289289895128 0.000000000006 -991.289289895 18 9.873068875629e+02 -4.168558443840e+03 1.270701726447e+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= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595634. 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= 3.27D+02 7.36D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 6.11D+01 2.15D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 2.74D-01 6.82D-02. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 1.54D-04 1.12D-03. 56 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 2.34D-08 1.88D-05. 6 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 1.35D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 4.38D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 389 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.558 -0.617 114.806 9.082 -3.113 91.353 328.946 6.181 227.207 33.942 -4.512 173.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1045.099S Sat Sep 9 09:53:13 2017 -88.07598 -18.80320 -18.74736 -14.03666 -10.04755 -9.96880 -9.93723 -9.93644 -9.92692 -9.91627 -9.91510 -9.91482 -9.91441 -9.89562 -7.67702 -5.70051 -5.69571 -5.68572 -1.00836 -0.93418 -0.85819 -0.78775 -0.72926 -0.69254 -0.68654 -0.65943 -0.62118 -0.56660 -0.56168 -0.54221 -0.52757 -0.50701 -0.43778 -0.43270 -0.43140 -0.41211 -0.40982 -0.40611 -0.39263 -0.38462 -0.37378 -0.36570 -0.36123 -0.35190 -0.34302 -0.32645 -0.32009 -0.31704 -0.30276 -0.27781 -0.25536 -0.23732 -0.23438 -0.22530 -0.22392 -0.18536 -0.04835 -0.04485 -0.00594 0.01227 0.03119 0.04949 0.07248 0.08396 0.09810 0.10441 0.10780 0.11587 0.13912 0.14098 0.14395 0.14570 0.14963 0.16583 0.16965 0.17058 0.17518 0.18698 0.19288 0.21375 0.21800 0.22480 0.22728 0.24319 0.25419 0.25462 0.26673 0.28345 0.28783 0.29305 0.29773 0.30669 0.31304 0.32791 0.33471 0.34225 0.34607 0.36423 0.37572 0.39072 0.39593 0.39875 0.40376 0.41402 0.42233 0.43563 0.44162 0.44570 0.46953 0.48859 0.50295 0.52744 0.53947 0.55540 0.56419 0.59802 0.60714 0.61250 0.62621 0.63332 0.65238 0.67325 0.71999 0.73949 0.74394 0.77840 0.80677 0.82645 0.84775 0.88262 0.88479 0.89324 0.90478 0.91263 0.93725 0.94907 0.95371 0.96992 1.01960 1.03139 1.04472 1.05683 1.06200 1.06748 1.08359 1.09050 1.10597 1.18179 1.21657 1.24704 1.26632 1.32585 1.36455 1.45573 1.66156 1.74690 5.15014 5.17785 5.26554 7.43647 22.28653 22.34917 22.49559 22.52046 22.53709 22.56766 22.62364 22.62834 22.67714 22.76953 31.45382 41.53100 41.55070 191.68413 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 0.176660 -0.361026 -0.253320 -0.370700 -0.202032 0.417899 -0.162158 -0.231945 -0.355085 -0.340550 -0.588942 -0.648315 0.268431 -0.601932 0.241736 0.254868 0.247170 0.247957 0.247553 0.264472 0.231703 0.229755 0.222137 0.332678 0.272231 0.230236 0.230517 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 0.176660 -0.361026 -0.253320 -0.038022 -0.202032 0.417899 0.079578 0.022923 -0.107916 -0.092593 -0.076916 0.035281 0.268431 0.131052 0.00000 -5.87524128e-01 -8.42254284e-01 -1.18285161e+00 2.26557670e+02 -6.17213970e-01 1.14805602e+02 9.08173839e+00 -3.11302230e+00 9.13532089e+01 -47.7157 -26.1139 -16.0653 -6.9946 -3.4283 -0.0024 -0.0021 -0.0020 34.4136 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 -47.7082 -26.0220 34.3356 39.3414 50.0827 87.3860 95.2332 152.2905 169.3215 220.8893 236.5084 251.0368 280.5392 314.6749 360.9760 397.6963 409.4673 463.3283 496.5378 587.3210 615.3830 628.8748 643.3408 654.0518 685.6881 721.0665 785.3963 793.1119 822.8619 840.5873 880.7380 948.4048 962.1770 993.1286 1001.2447 1025.2960 1063.4786 1066.7850 1074.0150 1097.8446 1126.8792 1145.5370 1158.3963 1174.5589 1215.0914 1235.3370 1270.8638 1282.1731 1358.2538 1392.4066 1395.8096 1430.7123 1456.3837 1456.8593 1469.6795 1471.7172 1483.2059 1483.3076 1514.7472 1585.0719 1595.5105 1708.4471 2980.6501 2986.8208 3025.1063 3059.0946 3080.0284 3082.3282 3109.1255 3112.4027 3142.0987 3149.4655 3166.8836 3171.9576 3576.3942 4.4606 2.8398 2.6078 4.3075 4.5604 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