Gaussian 09 GINC-KIMIK2022 CBGUSER 000034830 EM64L-G09RevD.01 8-May-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 212.1808999999999 0 1 AuxInfo=1/0/N:15,13,11,8,9,10,6,12,5,7,14,3,4,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25SOOO1C3C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s1s6;s7;s2s9;s11s12;s3s4s8;s2;s8;s8;s9;s10;s11;s13;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20679.inp" -scrdir="/scratch/" chk=000034830.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 000034830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 10 11 11 12 13 15 15 15 7 10 12 15 14 25 14 6 7 9 8 10 11 14 16 17 12 18 19 13 20 13 21 22 23 24 1.7243 1.7045 1.3619 1.4265 1.3592 0.9809 1.2233 1.4354 1.3983 1.4159 1.4845 1.3747 1.4087 1.5187 1.0957 1.0974 1.3974 1.0875 1.0812 1.3961 1.0864 1.3877 1.0851 1.095 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 14 6 6 7 5 5 8 1 1 5 6 6 6 14 14 16 5 5 12 1 1 6 7 7 13 2 2 9 11 11 12 3 3 4 2 2 2 22 22 23 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 10 15 25 7 9 9 8 10 10 5 11 11 14 16 17 16 17 17 12 18 18 6 19 19 13 20 20 9 13 13 12 21 21 4 8 8 22 23 24 23 24 24 92.4866 117.0454 111.8591 111.214 130.5695 118.2165 124.0267 112.902 123.0712 111.3645 127.115 121.5206 113.7268 110.6811 109.4835 108.0336 107.3906 107.2765 120.4025 120.2915 119.3058 112.0329 120.1314 127.8357 118.9024 120.9141 120.1834 119.7552 119.9188 120.326 120.6321 115.6114 123.7565 122.9723 112.1112 124.9164 107.1443 111.5926 111.586 106.9223 106.9119 112.317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 10 10 7 7 15 15 12 12 12 25 25 7 7 9 9 6 6 9 9 6 6 7 7 5 5 5 10 10 10 5 5 8 8 1 1 5 5 6 6 16 16 17 17 5 5 18 18 7 7 20 20 2 2 9 9 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 7 7 10 10 12 12 15 15 15 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 5 11 6 19 9 13 22 23 24 4 8 8 10 8 10 1 11 1 11 12 18 12 18 14 16 17 14 16 17 1 19 1 19 13 20 13 20 3 4 3 4 3 4 2 13 2 13 12 21 12 21 11 21 11 21 0.0088 -179.993 0.0009 179.9467 -179.9859 0.0028 -179.9975 63.2786 -63.2897 0.0211 179.9623 179.9892 0.0168 -0.0122 -179.9845 -0.0158 179.9859 179.9853 -0.013 -179.9917 -0.1781 0.0068 179.8205 90.0256 -31.8022 -149.8544 -90.0048 148.1674 30.1152 -0.0102 -179.9509 -179.9828 0.0764 -179.9861 0.0076 0.0119 -179.9944 177.3516 -2.7084 -59.3636 120.5763 56.0568 -124.0033 179.9888 0.0002 0.1734 -179.8153 -0.0045 179.997 -179.9982 0.0033 -179.99 0.0084 -0.0014 179.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33240 LenC2= 5909 LenP2D= 19793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.14D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00390 0.01318 0.01588 0.01802 0.01852 0.01920 0.01982 0.02032 0.02044 0.02112 0.02162 0.02176 0.02179 0.02208 0.02401 0.03393 0.04251 0.05436 0.06088 0.09489 0.10046 0.10702 0.12446 0.13722 0.15747 0.15991 0.15999 0.16006 0.16023 0.16202 0.16331 0.20340 0.20797 0.22415 0.22893 0.23396 0.23808 0.24317 0.24974 0.25021 0.25971 0.26343 0.31006 0.32014 0.33323 0.33517 0.34152 0.34197 0.34202 0.34243 0.34722 0.35234 0.35384 0.35799 0.36126 0.40281 0.40626 0.40885 0.42363 0.44034 0.45417 0.46176 0.47598 0.50461 0.51341 0.54024 0.55962 0.92494 RFO step: Lambda=-3.81920496D-08. 1 2 0.00118823 0.00000079 0.00000057 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.43525 3.40875 2.65765 2.76590 2.65533 1.88240 2.35731 2.76267 2.70676 2.67637 2.87005 2.60435 2.65550 2.88536 2.08471 2.08488 2.66639 2.06722 2.05864 2.66759 2.06854 2.69311 2.06655 2.07865 2.09335 2.09335 1.55790 2.05468 1.91070 1.96414 2.24102 2.07802 2.15974 1.96781 2.15561 1.94493 2.21479 2.12346 1.95676 1.92965 1.91344 1.89935 1.86775 1.89494 2.08249 2.12037 2.08025 1.98998 2.06392 2.22926 2.07563 2.11519 2.09236 2.00822 2.16193 2.11303 2.09373 2.07849 2.11096 2.13349 1.93998 2.20971 1.83374 1.94542 1.94560 1.91279 1.91240 1.91229 -0.00254 3.13625 -0.00072 3.13388 -3.13722 0.00119 3.13946 1.06913 -1.07375 -0.03110 3.11002 3.12833 -0.00573 -0.01034 3.13878 0.00509 -3.13387 -3.13912 0.00510 3.13231 -0.02349 -0.00620 3.12119 1.29422 -0.82860 -2.91718 -1.85570 2.30466 0.21608 0.00376 -3.13005 -3.13032 0.01905 -3.13961 0.00150 -0.00108 3.14003 -1.85431 1.28679 0.28578 -2.85631 2.33031 -0.81177 -3.14118 0.00349 0.01429 -3.12423 -0.00176 3.14145 3.14031 0.00033 -3.13767 0.00228 0.00056 3.14051 0.00000 -0.00002 -0.00002 -0.00001 0.00005 0.00001 -0.00004 0.00007 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00004 0.00003 -0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00009 -0.00002 -0.00006 0.00001 -0.00002 0.00000 0.00004 0.00002 -0.00004 0.00003 -0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00009 0.00006 -0.00015 0.00007 0.00007 0.00009 -0.00006 -0.00007 -0.00006 -0.00035 -0.00022 -0.00022 -0.00010 -0.00005 0.00006 -0.00001 0.00001 -0.00016 -0.00013 -0.00007 -0.00021 0.00010 -0.00003 0.00072 0.00063 0.00070 0.00059 0.00051 0.00057 0.00017 -0.00008 0.00029 0.00004 0.00011 0.00005 0.00008 0.00002 -0.00003 0.00011 0.00005 0.00019 0.00001 0.00014 0.00000 -0.00002 0.00013 0.00012 0.00001 -0.00009 0.00007 -0.00003 -0.00006 0.00004 -0.00004 0.00006 0.00000 -0.00006 -0.00004 -0.00002 0.00005 0.00001 -0.00002 0.00013 0.00001 0.00001 -0.00008 -0.00001 0.00000 0.00005 -0.00004 0.00005 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00008 -0.00004 0.00002 0.00002 -0.00002 -0.00003 0.00005 0.00002 0.00000 -0.00002 0.00011 -0.00008 -0.00001 -0.00011 0.00002 0.00008 -0.00001 0.00003 -0.00002 0.00003 0.00001 -0.00005 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00006 -0.00007 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00002 -0.00010 0.00022 -0.00014 0.00046 0.00057 -0.00051 -0.00055 -0.00051 -0.00005 -0.00026 0.00037 0.00034 0.00012 0.00010 -0.00017 -0.00010 0.00005 0.00013 0.00006 0.00039 -0.00020 0.00012 0.00085 0.00097 0.00093 0.00087 0.00100 0.00096 -0.00036 0.00004 -0.00038 0.00002 0.00011 0.00007 0.00002 -0.00002 0.00068 0.00046 0.00057 0.00035 0.00062 0.00040 0.00024 0.00014 -0.00008 -0.00018 -0.00009 -0.00011 -0.00005 -0.00007 -0.00010 -0.00008 0.00001 0.00003 -0.00001 -0.00008 -0.00004 -0.00003 0.00007 0.00001 -0.00003 0.00017 0.00001 0.00002 -0.00009 -0.00002 -0.00001 0.00009 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00004 0.00010 -0.00005 0.00005 0.00000 0.00006 -0.00005 -0.00001 0.00003 -0.00001 -0.00002 0.00015 -0.00006 -0.00004 -0.00008 0.00000 0.00004 0.00000 0.00002 -0.00001 0.00007 0.00001 -0.00008 0.00003 0.00000 -0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00004 -0.00003 -0.00004 0.00008 -0.00004 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00005 0.00007 -0.00004 0.00007 -0.00007 0.00054 0.00066 -0.00057 -0.00062 -0.00058 -0.00040 -0.00048 0.00015 0.00024 0.00006 0.00016 -0.00019 -0.00008 -0.00011 -0.00001 -0.00001 0.00018 -0.00010 0.00009 0.00157 0.00161 0.00163 0.00146 0.00151 0.00153 -0.00019 -0.00003 -0.00010 0.00006 0.00022 0.00012 0.00009 0.00000 0.00066 0.00057 0.00062 0.00054 0.00063 0.00054 0.00024 0.00012 0.00005 -0.00007 -0.00008 -0.00020 0.00002 -0.00011 -0.00016 -0.00003 -0.00003 0.00009 3.43523 3.40867 2.65761 2.76588 2.65540 1.88240 2.35728 2.76284 2.70677 2.67639 2.86996 2.60433 2.65549 2.88545 2.08470 2.08488 2.66640 2.06722 2.05864 2.66755 2.06854 2.69311 2.06654 2.07863 2.09335 2.09336 1.55789 2.05472 1.91081 1.96409 2.24107 2.07802 2.15980 1.96777 2.15559 1.94496 2.21478 2.12344 1.95691 1.92958 1.91340 1.89928 1.86775 1.89497 2.08249 2.12039 2.08023 1.99005 2.06393 2.22919 2.07566 2.11519 2.09233 2.00825 2.16191 2.11302 2.09373 2.07853 2.11093 2.13345 1.94006 2.20967 1.83375 1.94544 1.94561 1.91282 1.91238 1.91224 -0.00247 3.13621 -0.00066 3.13381 -3.13669 0.00185 3.13890 1.06851 -1.07433 -0.03151 3.10954 3.12848 -0.00549 -0.01027 3.13894 0.00490 -3.13395 -3.13923 0.00510 3.13230 -0.02331 -0.00630 3.12128 1.29579 -0.82699 -2.91556 -1.85423 2.30617 0.21760 0.00357 -3.13008 -3.13042 0.01911 -3.13940 0.00162 -0.00099 3.14003 -1.85366 1.28736 0.28640 -2.85577 2.33094 -0.81123 -3.14095 0.00361 0.01434 -3.12429 -0.00183 3.14125 3.14033 0.00022 -3.13783 0.00225 0.00053 3.14061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.005625 0.001188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.980620e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 10 11 11 12 13 15 15 15 7 10 12 15 14 25 14 6 7 9 8 10 11 14 16 17 12 18 19 13 20 13 21 22 23 24 1.8179 1.8038 1.4064 1.4637 1.4051 0.9961 1.2474 1.4619 1.4324 1.4163 1.5188 1.3782 1.4052 1.5269 1.1032 1.1033 1.411 1.0939 1.0894 1.4116 1.0946 1.4251 1.0936 1.1 1.1078 1.1078 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 12 14 6 6 7 5 5 8 1 1 5 6 6 6 14 14 16 5 5 12 1 1 6 7 7 13 2 2 9 11 11 12 3 3 4 2 2 2 22 22 23 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 10 15 25 7 9 9 8 10 10 5 11 11 14 16 17 16 17 17 12 18 18 6 19 19 13 20 20 9 13 13 12 21 21 4 8 8 22 23 24 23 24 24 89.2609 117.7245 109.4752 112.5369 128.401 119.0619 123.7438 112.7475 123.5072 111.4363 126.8984 121.6651 112.1143 110.5606 109.6322 108.825 107.0141 108.5718 119.3177 121.488 119.1893 114.0174 118.2537 127.7274 118.9249 121.1916 119.8835 115.0626 123.8696 121.0675 119.962 119.0887 120.9492 122.2402 111.1527 126.607 105.0656 111.4644 111.4749 109.5948 109.5724 109.5663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 10 10 7 7 15 15 12 12 12 25 25 7 7 9 9 6 6 9 9 6 6 7 7 5 5 5 10 10 10 5 5 8 8 1 1 5 5 6 6 16 16 17 17 5 5 18 18 7 7 20 20 2 2 9 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 7 7 10 10 12 12 15 15 15 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 5 11 6 19 9 13 22 23 24 4 8 8 10 8 10 1 11 1 11 12 18 12 18 14 16 17 14 16 17 1 19 1 19 13 20 13 20 3 4 3 4 3 4 2 13 2 13 12 21 12 21 11 21 11 -0.1455 179.694 -0.0414 179.5581 -179.7497 0.0683 179.8781 61.2564 -61.5215 -1.7822 178.191 179.2404 -0.3281 -0.5924 179.8391 0.2917 -179.5576 -179.8583 0.2925 179.4682 -1.3458 -0.3551 178.8309 74.1536 -47.4753 -167.1423 -106.3237 132.0474 12.3804 0.2153 -179.3387 -179.3544 1.0917 -179.8865 0.0859 -0.062 179.9103 -106.2443 73.7275 16.374 -163.6543 133.5171 -46.5112 -179.9766 0.1998 0.8185 -179.0051 -0.1008 179.9916 179.9265 0.0189 -179.7753 0.1306 0.0322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.1808999999999 AuxInfo=1/0/N:15,13,11,8,9,10,6,12,5,7,14,3,4,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25SOOO1C3C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s1s6;s7;s2s9;s11s12;s3s4s8;s2;s8;s8;s9;s10;s11;s13;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.860278 0.000000 6.078560 6.791504 0.000000 4.665929 5.943114 2.270204 0.000000 2.585570 3.682418 4.637200 3.515228 0.000000 2.559894 4.972108 3.708949 2.839218 1.435398 0.000000 1.724306 4.146224 5.855927 4.447027 1.398293 2.338406 0.000000 3.993896 5.474303 2.389113 2.435154 2.578564 1.484527 3.755662 0.000000 3.925554 2.386742 4.869755 3.972322 1.415882 2.590107 2.414969 3.190715 0.000000 1.704510 6.023597 4.548919 3.500145 2.342186 1.374666 2.476614 2.514101 3.720651 0.000000 2.808798 3.659450 7.016537 5.529876 2.449385 3.673062 1.408750 5.005118 2.804617 3.873171 0.000000 4.499723 1.361917 6.201861 5.141431 2.441306 3.822634 2.784307 4.580032 1.397388 4.753318 2.418479 0.000000 4.062599 2.380304 7.145907 5.808205 2.814701 4.236510 2.415524 5.320927 2.415919 4.810612 1.396086 1.387706 0.000000 4.799490 5.945170 1.359185 1.223349 3.428272 2.514898 4.569003 1.518720 3.850471 3.370262 5.746806 5.178186 5.982946 0.000000 6.675132 1.426477 8.190523 7.205771 4.818841 6.194757 4.961470 6.834749 3.671555 7.114745 4.098967 2.378313 2.703529 7.305064 0.000000 4.649025 4.963265 2.636029 3.114335 2.747229 2.133833 4.074129 1.095683 2.899958 3.355167 5.152784 4.267798 5.212654 2.130098 6.363037 0.000000 4.305563 6.458752 2.602187 3.124878 3.414173 2.120106 4.422173 1.097401 4.166003 2.664404 5.746803 5.536923 6.195491 2.122986 7.808204 1.766069 0.000000 4.762022 2.616081 4.265347 3.792305 2.177292 2.901894 3.406928 2.961862 1.087473 4.216162 3.891938 2.150096 3.394787 3.482131 4.033913 2.388501 3.959972 0.000000 2.434084 7.067083 4.595752 3.781868 3.387860 2.209585 3.529329 2.874572 4.728472 1.081249 4.907093 5.817706 5.887865 3.586912 8.185841 3.834949 2.637233 5.110653 0.000000 3.039817 4.535199 7.961734 6.370085 3.433725 4.514433 2.176573 5.922626 3.891021 4.441158 1.086418 3.401418 2.157428 6.659100 4.718893 6.150976 6.585924 4.978299 5.388346 0.000000 4.911929 2.684405 8.184441 6.804935 3.897980 5.314839 3.372549 6.402482 3.422677 5.824415 2.106220 2.185545 1.085099 7.032454 2.398699 6.260792 7.277303 4.321907 6.892774 2.411675 0.000000 7.695742 2.038343 8.637660 7.819857 5.689231 7.006707 5.973250 7.483978 4.424700 8.020345 5.179218 3.273322 3.783324 7.878760 1.095031 6.906393 8.466134 4.562088 9.076752 5.813779 3.476540 0.000000 6.673588 2.093929 8.475147 7.231200 5.040352 6.433751 5.010793 7.178762 4.035156 7.251983 4.027038 2.719251 2.715091 7.509806 1.095319 6.845816 8.189780 4.514231 8.323869 4.513367 2.220255 1.759845 0.000000 6.673707 2.093894 8.760903 7.820057 5.040547 6.434024 5.010956 7.178996 4.035266 7.252186 4.027194 2.719260 2.715144 7.839651 1.095378 6.700856 8.073805 4.515539 8.324259 4.513514 2.220221 1.759773 1.819553 0.000000 6.703710 7.281128 0.980929 2.393007 5.312740 4.455453 6.486893 3.262267 5.490052 5.232180 7.601834 6.756444 7.700899 1.949980 8.647979 3.542899 3.515034 4.877714 5.246646 8.530626 8.709225 9.051864 8.852604 9.304197 0.000000 0.7301204 0.3724079 0.2627732 -9.96119 -9.94833 -9.92409 -9.92197 -9.92124 -9.91438 -9.91402 -9.91246 -9.90214 -9.90124 -7.71432 -5.73607 -5.73062 -5.72526 -1.03769 -0.99242 -0.95008 -0.83945 -0.76833 -0.73632 -0.69346 -0.68199 -0.65144 -0.62649 -0.57877 -0.56887 -0.52992 -0.51379 -0.47077 -0.45846 -0.44856 -0.44432 -0.42655 -0.42246 -0.41402 -0.40103 -0.38948 -0.38315 -0.36726 -0.36539 -0.34619 -0.33758 -0.33602 -0.32275 -0.32153 -0.30035 -0.28198 -0.27680 -0.26671 -0.24727 -0.23216 -0.20279 -0.18096 -0.05748 -0.04215 -0.01956 0.01278 0.02648 0.04043 0.05398 0.06985 0.09001 0.10753 0.11677 0.11872 0.12650 0.14448 0.15928 0.16577 0.16677 0.17391 0.17845 0.18384 0.18620 0.20029 0.21690 0.22526 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AuxInfo=1/0/N:15,13,11,8,9,10,6,12,5,7,14,3,4,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25SOOO1C3C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s1s6;s7;s2s9;s11s12;s3s4s8;s2;s8;s8;s9;s10;s11;s13;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.008324 0.000000 5.913260 4.885357 0.000000 5.268896 6.439388 2.323935 0.000000 2.694336 3.685845 3.716890 4.077297 0.000000 2.678957 4.967575 3.393837 3.205096 1.461941 0.000000 1.817854 4.207334 5.082461 5.111274 1.432354 2.407092 0.000000 4.147090 5.425550 2.419532 2.481737 2.628807 1.518763 3.851624 0.000000 4.042240 2.376969 3.396357 4.492080 1.416276 2.591400 2.455256 3.189015 0.000000 1.803833 6.050785 4.616632 3.833417 2.365318 1.378164 2.544369 2.552830 3.732524 0.000000 2.889067 3.769120 5.962395 6.247483 2.477813 3.733445 1.405232 5.087556 2.858310 3.940869 0.000000 4.609959 1.406369 4.597227 5.743286 2.440030 3.838878 2.803038 4.593963 1.410995 4.782492 2.456244 0.000000 4.164240 2.498568 5.758745 6.516698 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7.114767 3.473714 4.589984 2.183151 6.022323 3.952917 4.529830 1.094623 3.448339 2.175004 6.633118 4.948583 6.280609 6.728660 5.046367 5.488129 0.000000 5.050486 2.780822 6.703347 7.531963 3.933517 5.382749 3.414166 6.467752 3.461532 5.919201 2.165544 2.197697 1.093569 6.842153 2.570581 6.412961 7.420659 4.354639 6.998421 2.488671 0.000000 7.903062 2.046746 6.573529 8.282264 5.716462 7.014274 6.085212 7.410943 4.423324 8.080869 5.363193 3.331819 3.956853 7.409268 1.099972 6.967471 8.493224 4.483419 9.132101 6.045761 3.664310 0.000000 6.921073 2.134475 6.642593 7.916104 5.127277 6.531345 5.154271 7.229543 4.091546 7.397361 4.214949 2.783017 2.869771 7.212690 1.107752 7.035869 8.305195 4.517783 8.473830 4.736079 2.366404 1.803978 0.000000 6.927229 2.134607 6.986334 8.439506 5.131351 6.533184 5.160037 7.225576 4.095396 7.401041 4.220254 2.785050 2.872652 7.540029 1.107753 6.830462 8.251274 4.527387 8.478894 4.741685 2.367360 1.803731 1.810014 0.000000 6.568669 5.298859 0.996121 2.405711 4.448951 4.185463 5.738504 3.289217 4.069173 5.328527 6.544858 5.132829 6.284965 1.974836 6.636062 3.412097 3.987366 3.291717 5.768359 7.565672 7.170417 6.831457 6.876922 7.431785 0.000000 0.6378846 0.4190418 0.2670646 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33240 LenC2= 5925 LenP2D= 19754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.09D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1047.63410835018 -1047.60920234711 0.024906003070 -1047.86645189495 -0.257249547842 -1047.66314791206 0.203303982892 -1047.94263832391 -0.279490411851 -1047.97650349499 -0.033865171081 -1047.97910508904 -0.002601594045 -1047.97928566613 -0.000180577091 -1047.97930386091 -0.000018194784 -1047.97930567089 -0.000001809975 -1047.97923575551 0.000069915377 -1047.97923590052 -0.000000145003 -1047.97923590968 -0.000000009165 -1047.97923607900 -0.000000169321 -1047.97923608906 -0.000000010063 -1047.97923608957 -0.000000000507 -1047.97923608964 -0.000000000070 -1047.97923608964 0.000000000000 -1047.97923609 18 1.045025010519e+03 -4.564411011721e+03 1.421589870379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.33520189e-01 2.18723857e-01 3.71611426e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.010115480 -0.068798635 -0.016952031 -0.007308574 0.033486381 0.008583077 -0.015423205 0.014982005 0.023571051 0.005331466 -0.004714454 -0.040838469 0.004492237 0.019324487 0.001970879 -0.010456568 0.007352185 0.003749942 0.035520039 0.002924954 -0.006140244 -0.007740369 0.003153502 0.004830184 -0.010446265 0.008379053 0.004245996 -0.021355072 0.021330544 0.009592652 -0.008841025 -0.004575558 0.000778712 -0.012638071 -0.003678103 0.001759676 0.010192004 -0.036458535 -0.009567357 0.014114949 -0.012501564 0.017410748 0.015413503 0.013246068 -0.000225517 0.000221718 0.005193581 0.005477450 -0.004615989 0.001895837 0.004894227 -0.000863405 0.005483775 0.000900679 -0.004430466 -0.001111583 0.000495129 0.002494232 -0.004903641 -0.001548724 0.004695292 0.003948390 -0.000139308 -0.001900916 0.006000476 0.001608168 0.002831377 -0.006435934 -0.005992656 0.004345713 -0.008035364 0.001542428 -0.003748085 0.004512131 -0.010006694 0.068798635 0.014483790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1048.00067833846 -1048.00098916852 -0.000310830055 -1048.00098619833 0.000002970187 -1048.00099112765 -0.000004929318 -1048.00100883970 -0.000017712048 -1048.00100757025 0.000001269450 -1048.00100924694 -0.000001676691 -1048.00100921819 0.000000028747 -1048.00100928431 -0.000000066119 -1048.00100928675 -0.000000002440 -1048.00100928684 -0.000000000094 -1048.00100928685 -0.000000000010 -1048.00100928685 0.000000000004 -1048.00100929 13 1.043902150786e+03 -4.538874693171e+03 1.409481976304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.113965 -18.817591 -18.793071 -18.772641 -10.045279 -9.967584 -9.953235 -9.937551 -9.934330 -9.930985 -9.929596 -9.924624 -9.920155 -9.913995 -9.905394 -7.715399 -5.737590 -5.733034 -5.726165 -1.022116 -0.968629 -0.942821 -0.818309 -0.760409 -0.730228 -0.692176 -0.673537 -0.647101 -0.622912 -0.571168 -0.560513 -0.531574 -0.510833 -0.465101 -0.455368 -0.447796 -0.432808 -0.419234 -0.414874 -0.414388 -0.393882 -0.390502 -0.385275 -0.364409 -0.359502 -0.351784 -0.344135 -0.336557 -0.320630 -0.314135 -0.305480 -0.282973 -0.281145 -0.267575 -0.249697 -0.236817 -0.204353 -0.186086 -0.067986 -0.053954 -0.029671 -0.005329 0.006353 0.030942 0.040526 0.049945 0.088436 0.104331 0.105670 0.108807 0.125189 0.128142 0.139226 0.146751 0.155375 0.159420 0.165948 0.167768 0.178375 0.188843 0.208052 0.220561 0.228607 0.232014 0.238828 0.254244 0.270402 0.278877 0.282486 0.290414 0.297428 0.302525 0.318632 0.330285 0.342918 0.353527 0.361292 0.366609 0.370172 0.376196 0.388665 0.397859 0.403191 0.407732 0.414510 0.419310 0.444404 0.449250 0.451058 0.469864 0.486524 0.497773 0.500825 0.514254 0.525950 0.549481 0.573136 0.585441 0.595412 0.597930 0.619944 0.636294 0.665328 0.699643 0.719776 0.733503 0.745753 0.756731 0.768893 0.787694 0.794406 0.803141 0.816094 0.845422 0.864661 0.892351 0.906376 0.954995 0.955997 0.968753 0.972553 0.995693 1.024980 1.041767 1.054881 1.079072 1.113117 1.120258 1.140534 1.150834 1.176767 1.262073 1.290628 1.299539 1.353473 1.453195 1.589252 1.661400 1.780234 5.094148 5.126327 5.232249 7.459040 22.267069 22.421077 22.493321 22.511605 22.557231 22.594472 22.622293 22.649309 22.717110 22.734202 22.792493 41.439579 41.514696 41.557277 191.723176 121.095955 29.116301 29.116555 29.117052 15.957937 15.956863 15.958330 15.953034 15.954078 15.955203 15.955126 15.952987 15.955038 15.954983 15.953050 18.392254 17.453980 17.459794 17.471289 2.515602 2.535642 2.860157 1.605216 1.608646 1.712969 1.620622 1.794263 1.762033 1.852189 1.591258 1.825045 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-0.06483 0.22223 -0.16433 0.18658 -0.00575 -0.10146 0.09940 0.20417 -0.02879 -0.05532 -0.06283 0.04963 -0.09169 -0.06588 -0.04781 0.06662 -0.06831 0.07920 -0.33044 -0.25300 0.21561 0.50383 -1.01605 -0.15590 -0.14188 -1.07992 0.73099 -0.20924 -0.20049 -1.10446 -0.02672 0.16298 -0.30812 0.61952 -0.32151 0.03283 -0.00709 -0.11192 0.01388 -0.03737 0.03673 0.07779 -0.03139 -0.13919 0.05508 -0.10645 -0.51816 -0.03798 0.09239 0.38839 0.21730 0.00561 -0.00533 0.00382 -0.00019 -0.00378 -0.01734 0.02034 -0.01150 0.00164 0.00222 0.02628 -0.05100 0.00939 -0.00596 0.00254 0.00279 -0.01040 0.00873 0.00036 -0.00095 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74105 1.22733 0.97810 1.00698 1.09050 0.84890 1.79063 1.79773 1.80708 0.21164 0.21046 0.20956 0.60440 0.69768 0.80939 0.33918 0.51627 0.84672 1.13233 0.85936 0.94500 0.90247 1.02369 1.10151 1.30390 0.20172 0.32756 0.47285 1.13239 0.85936 0.95621 0.88644 1.23269 1.03122 1.17608 0.48067 0.25726 0.40411 1.13255 0.85914 0.98033 0.84323 1.03164 1.26036 1.08081 0.31657 0.43905 0.27038 1.17434 0.81379 0.75217 0.44753 0.90063 0.91016 0.80419 -0.06778 -0.37521 0.17355 1.17434 0.81399 0.75263 0.32268 0.88485 0.89116 0.82274 -0.16067 -0.18862 0.17174 1.17435 0.81383 0.73205 0.74372 0.91898 0.83460 0.84264 0.08377 0.02165 0.26931 1.17419 0.81417 0.72293 0.72122 0.92498 0.90032 0.88473 0.18395 0.15379 0.14158 1.17428 0.81398 0.74354 0.59033 0.90311 0.93693 0.80351 0.13707 0.18612 0.24849 1.17441 0.81403 0.74313 0.78287 0.89411 0.88951 0.81274 0.24848 0.09093 0.29145 1.17435 0.81408 0.74863 0.54696 0.90682 0.93036 0.78405 0.01415 0.12510 0.21980 1.17446 0.81398 0.77485 0.31598 0.91404 0.79325 0.82155 -0.11856 -0.02013 0.18780 1.17432 0.81415 0.74589 0.53710 0.92980 0.89306 0.81196 0.16685 0.02887 0.27265 1.17473 0.81393 0.81257 0.24564 0.75199 0.79674 0.85913 0.13470 0.08493 0.11549 1.17435 0.81431 0.74814 0.68678 0.70441 0.97579 0.95489 0.06281 0.23239 0.18412 0.50641 0.24110 0.50697 0.24976 0.50814 0.19982 0.50839 0.21691 0.51449 0.24476 0.51519 0.24038 0.51297 0.24173 0.51179 0.26818 0.51180 0.26827 0.47252 0.14790 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O C C C C C C C C C C C H H H H H H H H H H 0.266390 -0.270395 -0.416432 -0.214071 0.466628 0.515148 -0.434906 -0.621856 -0.537355 -0.741649 -0.264321 0.342771 -0.374634 0.210155 -0.537995 0.252484 0.243272 0.292036 0.274701 0.240755 0.244436 0.245296 0.220028 0.219937 0.379578 0.00000 1.01451752e+00 4.15454963e-01 2.87369944e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5786 1.0560 0.7304 2.8806 -79.9325 -89.0238 -98.1803 1.2230 -9.7679 -2.7197 9.1131 0.0217 -9.1348 1.2230 -9.7679 -2.7197 100.2038 94.2877 0.8965 -8.2362 35.1109 19.6997 3.5192 31.4967 -18.7152 7.8761 -2765.5438 -1892.2151 -246.5266 29.6506 -126.7341 -148.2604 -37.4475 7.0820 4.8010 -672.9850 -569.2203 -373.7770 -9.4809 20.4450 -43.8681 0 -1048.0010093 6.015E-9 2.186E-5 6.7753476,0.0161377,-6.7914853,0.9092564,-7.2622235,-2.0219992 C01 [X(C11H10O3S1)] 1.0145175 0.415455 0.2873699 @ -0.000008202 0.000005793 0.000000212 0.000010358 -0.000027260 0.000031410 -0.000006278 0.000043096 -0.000004497 0.000019748 0.000013395 0.000028112 0.000074480 0.000008669 0.000003678 -0.000106562 -0.000017543 0.000017833 -0.000003429 -0.000006023 -0.000010499 0.000026314 -0.000052321 -0.000007075 -0.000009312 0.000001567 -0.000009660 0.000038214 0.000007917 -0.000003704 -0.000008020 0.000024597 0.000002955 0.000003715 0.000024199 -0.000016541 0.000003752 -0.000020214 -0.000003809 -0.000051562 -0.000032624 -0.000016173 -0.000014575 0.000021714 -0.000010158 0.000005717 -0.000001172 -0.000006385 0.000004685 -0.000010100 -0.000003273 0.000006229 -0.000001969 0.000008631 -0.000000045 0.000001943 -0.000006108 0.000004018 0.000003779 -0.000007677 -0.000002889 0.000008062 0.000004289 -0.000003135 -0.000003761 0.000003689 0.000002867 -0.000003749 0.000005375 0.000001918 0.000002198 0.000002626 0.000011995 0.000009806 -0.000003251 212.1808999999999 AuxInfo=1/0/N:15,13,11,8,9,10,6,12,5,7,14,3,4,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25SOOO1C3C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s1s6;s7;s2s9;s11s12;s3s4s8;s2;s8;s8;s9;s10;s11;s13;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000034830 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.1808999999999 0 1 AuxInfo=1/0/N:15,13,11,8,9,10,6,12,5,7,14,3,4,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25SOOO1C3C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s1s6;s7;s2s9;s11s12;s3s4s8;s2;s8;s8;s9;s10;s11;s13;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17421.inp" -scrdir="/scratch/" chk=000034830-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 000034830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000172 0.000045 0.156703 0.034383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.899239e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1037.4895113734 178 412 178 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1808999999999 AuxInfo=1/0/N:15,13,11,8,9,10,6,12,5,7,14,3,4,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25SOOO1C3C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s1s6;s7;s2s9;s11s12;s3s4s8;s2;s8;s8;s9;s10;s11;s13;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.008324 0.000000 5.913261 4.885357 0.000000 5.268896 6.439388 2.323936 0.000000 2.694335 3.685846 3.716890 4.077296 0.000000 2.678957 4.967575 3.393838 3.205096 1.461941 0.000000 1.817855 4.207333 5.082461 5.111274 1.432353 2.407092 0.000000 4.147091 5.425549 2.419532 2.481737 2.628807 1.518763 3.851624 0.000000 4.042240 2.376969 3.396356 4.492080 1.416277 2.591400 2.455256 3.189015 0.000000 1.803834 6.050785 4.616633 3.833417 2.365318 1.378164 2.544370 2.552830 3.732524 0.000000 2.889067 3.769120 5.962395 6.247483 2.477813 3.733446 1.405232 5.087556 2.858311 3.940870 0.000000 4.609959 1.406369 4.597228 5.743287 2.440030 3.838879 2.803038 4.593964 1.410995 4.782493 2.456244 0.000000 4.164240 2.498568 5.758746 6.516698 2.839951 4.290504 2.426153 5.386421 2.469270 4.873724 1.411627 1.425131 0.000000 4.992312 5.534257 1.405139 1.247438 3.313966 2.526643 4.559014 1.526866 3.559469 3.518890 5.671803 4.893349 5.808518 0.000000 6.916749 1.463654 6.300681 7.800216 4.895371 6.269663 5.103992 6.850971 3.719335 7.237264 4.294928 2.456708 2.883713 6.954780 0.000000 4.765533 5.062397 2.427650 3.316528 2.869899 2.168062 4.196577 1.103181 3.048652 3.330199 5.286169 4.416578 5.373063 2.152992 6.502705 0.000000 4.437015 6.504950 3.207562 2.718129 3.509831 2.156338 4.551136 1.103270 4.241796 2.662977 5.877999 5.632851 6.330425 2.129399 7.923146 1.791506 0.000000 4.888171 2.560243 2.591851 4.172897 2.195673 2.903671 3.460333 2.942450 1.093927 4.225825 3.951840 2.166363 3.451879 3.106247 4.020990 2.578505 4.028716 0.000000 2.510181 7.093198 5.094960 3.941802 3.419895 2.218887 3.603504 2.911523 4.744392 1.089384 4.983624 5.852935 5.959576 3.836069 8.309541 3.772399 2.589482 5.120727 0.000000 3.106952 4.666533 7.006571 7.114767 3.473714 4.589984 2.183151 6.022323 3.952917 4.529831 1.094623 3.448339 2.175004 6.633119 4.948583 6.280609 6.728661 5.046367 5.488129 0.000000 5.050486 2.780822 6.703347 7.531964 3.933517 5.382750 3.414166 6.467752 3.461532 5.919201 2.165544 2.197697 1.093569 6.842153 2.570581 6.412961 7.420660 4.354639 6.998421 2.488672 0.000000 7.903062 2.046746 6.573529 8.282264 5.716463 7.014274 6.085211 7.410943 4.423324 8.080870 5.363193 3.331819 3.956852 7.409268 1.099972 6.967471 8.493224 4.483419 9.132100 6.045761 3.664309 0.000000 6.921073 2.134476 6.642593 7.916105 5.127278 6.531346 5.154272 7.229544 4.091546 7.397362 4.214949 2.783017 2.869771 7.212691 1.107752 7.035869 8.305195 4.517783 8.473830 4.736079 2.366404 1.803978 0.000000 6.927229 2.134608 6.986334 8.439507 5.131352 6.533184 5.160037 7.225577 4.095397 7.401042 4.220254 2.785051 2.872652 7.540029 1.107754 6.830462 8.251274 4.527387 8.478894 4.741685 2.367360 1.803731 1.810014 0.000000 6.568669 5.298859 0.996121 2.405712 4.448951 4.185463 5.738504 3.289217 4.069172 5.328528 6.544858 5.132830 6.284965 1.974837 6.636062 3.412097 3.987367 3.291718 5.768359 7.565673 7.170417 6.831457 6.876923 7.431785 0.000000 C11H10O3S 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 0 212.1808999999999 AuxInfo=1/0/N:15,13,11,8,9,10,6,12,5,7,14,3,4,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25SOOO1C3C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s1s6;s7;s2s9;s11s12;s3s4s8;s2;s8;s8;s9;s10;s11;s13;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6378846 0.4190418 0.2670646 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= 33240 LenC2= 5925 LenP2D= 19754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.09D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1047.68135115881 -1047.65204574125 0.029305417567 -1047.89506308825 -0.243017347003 -1047.69709909575 0.197963992502 -1047.96643099042 -0.269331894676 -1047.99765391152 -0.031222921094 -1048.00075566016 -0.003101748649 -1048.00095615403 -0.000200493867 -1048.00097420464 -0.000018050606 -1048.00097651053 -0.000002305889 -1048.00101591038 -0.000039399850 -1048.00101591709 -0.000000006718 -1048.00101602623 -0.000000109136 -1048.00101617528 -0.000000149049 -1048.00101619104 -0.000000015762 -1048.00101619160 -0.000000000558 -1048.00101619169 -0.000000000091 -1048.00101619168 0.000000000016 -1048.00101619171 -0.000000000030 -1048.00101619 19 1.043902158750e+03 -4.538874736326e+03 1.409482050010e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781482. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.92D-15 1.28D-09 XBig12= 4.10D+02 1.13D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 1.21D+02 1.82D+00. 75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 1.08D+00 9.10D-02. 75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 7.30D-04 3.42D-03. 63 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 1.89D-07 4.17D-05. 14 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 2.02D-11 4.02D-07. 3 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 2.79D-15 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 380 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.728 -21.094 163.309 7.138 8.581 78.731 363.466 -60.807 348.645 10.983 40.695 137.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1221.100S Mon May 8 16:59:11 2017 -88.11396 -18.81759 -18.79307 -18.77264 -10.04529 -9.96757 -9.95323 -9.93755 -9.93433 -9.93100 -9.92960 -9.92462 -9.92016 -9.91399 -9.90539 -7.71540 -5.73759 -5.73303 -5.72617 -1.02212 -0.96862 -0.94282 -0.81831 -0.76041 -0.73023 -0.69217 -0.67354 -0.64710 -0.62291 -0.57117 -0.56051 -0.53157 -0.51083 -0.46510 -0.45537 -0.44780 -0.43281 -0.41924 -0.41487 -0.41439 -0.39388 -0.39050 -0.38527 -0.36441 -0.35950 -0.35178 -0.34413 -0.33656 -0.32063 -0.31413 -0.30548 -0.28297 -0.28114 -0.26757 -0.24970 -0.23682 -0.20435 -0.18608 -0.06799 -0.05395 -0.02966 -0.00532 0.00635 0.03095 0.04053 0.04995 0.08845 0.10434 0.10566 0.10880 0.12519 0.12815 0.13922 0.14675 0.15537 0.15942 0.16595 0.16776 0.17839 0.18885 0.20804 0.22057 0.22862 0.23199 0.23884 0.25427 0.27040 0.27883 0.28249 0.29040 0.29745 0.30263 0.31864 0.33030 0.34292 0.35357 0.36131 0.36662 0.37016 0.37622 0.38866 0.39788 0.40321 0.40775 0.41450 0.41934 0.44440 0.44925 0.45110 0.46989 0.48654 0.49779 0.50086 0.51427 0.52594 0.54949 0.57314 0.58544 0.59543 0.59793 0.61996 0.63631 0.66537 0.69967 0.71981 0.73351 0.74580 0.75673 0.76890 0.78769 0.79442 0.80319 0.81610 0.84543 0.86467 0.89233 0.90638 0.95500 0.95599 0.96875 0.97248 0.99567 1.02497 1.04177 1.05490 1.07907 1.11311 1.12025 1.14053 1.15080 1.17671 1.26205 1.29062 1.29952 1.35348 1.45321 1.58929 1.66140 1.78024 5.09417 5.12635 5.23229 7.45906 22.26707 22.42107 22.49333 22.51160 22.55724 22.59448 22.62228 22.64931 22.71711 22.73421 22.79250 41.43958 41.51469 41.55728 191.72318 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O C C C C C C C C C C C H H H H H H H H H H 0.266370 -0.270416 -0.416383 -0.214052 0.466773 0.515106 -0.434895 -0.621895 -0.537315 -0.741656 -0.264366 0.342916 -0.374717 0.210050 -0.538001 0.252530 0.243300 0.292008 0.274695 0.240743 0.244411 0.245287 0.220030 0.219924 0.379554 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O C C C C C C C C C C C 0.266370 -0.270416 -0.036829 -0.214052 0.466773 0.515106 -0.434895 -0.126065 -0.245307 -0.466961 -0.023623 0.342916 -0.130306 0.210050 0.147240 0.00000 1.07216253e+00 -2.19435870e-01 -2.94252778e-01 1.91727965e+02 -2.10936870e+01 1.63308931e+02 7.13764852e+00 8.58071429e+00 7.87307253e+01 -6.5520 -4.3442 -0.0019 -0.0019 -0.0010 5.5128 19.8573 50.9247 72.0028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5139 50.8966 71.9978 76.9611 125.9268 152.9874 186.2837 233.3878 237.3357 268.6495 335.0950 343.6707 371.6555 402.7815 427.3967 469.2460 508.2059 527.6258 536.9890 554.8121 605.6709 628.4805 655.6985 702.6440 720.0714 750.3154 778.7742 796.1416 799.2738 853.5188 866.6343 893.9611 930.0206 931.2169 1001.4260 1019.4976 1051.9922 1080.9742 1112.1395 1141.6537 1165.4550 1168.7346 1184.3681 1213.4732 1263.5939 1275.0734 1318.2376 1337.9199 1391.7622 1427.9569 1448.1193 1451.2263 1453.7133 1468.2944 1475.7193 1544.3168 1574.3290 1617.4963 1672.1596 2957.3143 3026.3163 3044.1204 3092.8334 3123.6011 3145.5727 3165.2617 3170.7818 3222.5046 3507.3440 9.2770 6.7844 4.7350 4.1110 5.2217 4.1554 4.9994 1.7804 1.9949 3.9072 5.5995 8.4474 5.2779 2.4428 3.1302 3.8364 3.7855 6.7691 4.4111 3.8793 5.1443 2.2784 2.0045 4.6416 4.3057 5.3591 1.5163 2.0344 2.2339 5.0508 4.3247 1.6616 1.6838 1.5942 4.2096 6.2916 2.1119 2.5768 1.2581 1.4554 1.3807 1.2446 1.4434 2.4033 1.4097 1.5898 1.8177 2.7425 8.1132 1.5712 1.3107 2.1308 2.0032 1.0504 1.1128 5.9156 7.8739 7.0302 8.7252 1.0331 1.0588 1.1039 1.1036 1.0991 1.0886 1.0924 1.0952 1.0961 1.0639 0.0021 0.0104 0.0145 0.0143 0.0488 0.0573 0.1022 0.0571 0.0662 0.1661 0.3705 0.5878 0.4295 0.2335 0.3369 0.4977 0.5760 1.1103 0.7494 0.7035 1.1119 0.5302 0.5078 1.3502 1.3154 1.7776 0.5418 0.7598 0.8408 2.1679 1.9137 0.7824 0.8581 0.8145 2.4873 3.8529 1.3771 1.7741 0.9168 1.1177 1.1049 1.0017 1.1929 2.0851 1.3261 1.5228 1.8610 2.8924 9.2591 1.8876 1.6194 2.6440 2.4942 1.3343 1.4278 8.3123 11.4982 10.8369 14.3741 5.3235 5.7135 6.0269 6.2197 6.3181 6.3462 6.4485 6.4877 6.7063 7.7111 1.4930 0.4837 4.9040 1.5409 2.0547 2.1383 0.4008 1.2047 1.4845 0.3735 5.0339 0.5103 0.9976 3.2232 5.4900 8.5006 5.4363 1.9005 13.1178 36.8396 22.1860 70.3306 104.7193 7.4279 8.4339 2.0913 41.4591 31.2750 10.6865 2.4925 9.9845 33.6718 7.9418 6.2330 72.6475 10.1517 183.2451 55.1449 0.1985 3.7487 30.2225 11.6703 15.9683 120.6744 39.0164 11.2084 39.1377 24.4819 11.0336 72.7595 45.6889 12.9786 36.1723 13.0082 18.4017 22.0395 22.7569 62.1580 230.8183 74.9050 13.1950 50.5917 4.0888 25.3304 3.5033 0.3306 13.4154 1.2519 21.5061 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.01 0.06 -0.07 -0.09 -0.03 0.09 -0.11 -0.17 -0.38 0.46 -0.01 0.26 -0.04 0.03 0.01 -0.04 0.05 0.01 -0.02 0.03 -0.03 -0.06 0.05 0.05 -0.06 0.01 0.04 -0.02 0.07 -0.03 -0.02 0.01 -0.03 -0.06 -0.01 0.05 -0.04 -0.01 0.02 0.14 -0.04 0.01 -0.09 -0.06 0.11 -0.16 0.11 -0.06 -0.11 0.04 0.21 -0.08 0.01 0.04 -0.02 0.08 -0.03 0.00 0.01 -0.05 -0.04 -0.03 0.02 -0.11 -0.07 0.15 -0.10 -0.04 0.10 -0.06 -0.09 0.10 0.01 -0.24 -0.42 0.04 0.07 -0.04 -0.10 -0.06 0.05 0.37 0.19 -0.01 -0.05 -0.31 -0.06 -0.04 0.03 0.02 -0.05 0.06 0.07 0.00 0.03 -0.04 -0.10 0.08 0.07 -0.07 0.00 0.03 -0.01 0.08 0.05 0.02 0.00 -0.09 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