Gaussian 09 GINC-KIMIK2064 CBGUSER 000294410 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.18759999999986 0 1 AuxInfo=1/0/N:16,14,10,11,8,9,15,7,6,13,12,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:29SOO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s2s3s7;s4s5;s2;s1s13;s14;s8;s9;s10;s11;s5;s14;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10765.inp" -scrdir="/scratch/" chk=000294410.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294410 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 32 16 16 16 14 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 13 14 14 14 15 15 16 16 16 15 29 12 14 12 13 6 13 21 8 9 10 11 12 10 17 11 18 19 20 15 16 22 23 24 25 26 27 28 1.8065 1.3482 1.3788 1.4708 1.2125 1.2096 1.4272 1.4199 1.0221 1.4071 1.4147 1.4064 1.4046 1.4753 1.3914 1.0967 1.391 1.0867 1.0957 1.0947 1.5095 1.5134 1.1037 1.1037 1.1179 1.1037 1.0966 1.0986 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 15 12 6 6 13 5 5 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 2 2 3 4 4 5 2 2 2 16 16 22 1 1 1 13 13 24 14 14 14 26 26 27 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 29 14 13 21 21 8 9 9 11 12 12 10 17 17 11 18 18 8 19 19 9 20 20 3 7 7 5 15 15 16 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 99.2869 116.4018 125.9823 115.4165 118.5991 122.5718 117.0192 120.4091 119.9077 118.4405 121.6518 119.4557 120.5477 119.9966 119.4959 120.9381 119.5659 120.4449 119.352 120.2031 120.2868 119.3623 120.3509 120.783 110.8537 128.3633 122.7493 123.5424 113.7061 103.8395 107.624 107.6223 113.6991 113.6973 109.8388 107.6054 107.0375 113.1526 109.0172 114.5801 105.1281 111.153 111.4038 111.4069 107.9676 107.97 106.74 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 29 29 29 14 14 12 12 12 13 13 21 21 6 6 21 21 5 5 9 9 5 5 8 8 11 11 12 12 10 10 12 12 10 10 11 11 6 6 17 17 6 6 18 18 4 4 4 5 5 5 2 2 2 22 22 22 23 23 23 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 12 12 14 14 14 6 6 6 6 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 24 25 3 7 16 22 23 8 9 8 9 4 15 4 15 10 17 10 17 11 18 11 18 8 19 8 19 9 20 9 20 2 3 2 3 7 19 7 19 7 20 7 20 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 -79.431 163.517 48.182 0.0204 -179.987 179.9955 -59.1674 59.1614 0.6566 -179.341 -178.7993 1.2031 2.7636 -177.76 -177.7961 1.6803 -179.9939 0.0422 0.0036 -179.9602 179.9793 0.039 -0.0184 -179.9587 -0.0302 179.9647 179.9738 -0.0314 0.0151 -179.9889 -179.989 0.007 179.8389 -0.1692 -0.1571 179.8349 0.0206 -179.9741 179.9847 -0.0101 0.0089 -179.987 179.95 -0.0459 -93.6499 22.1042 139.5692 86.8785 -157.3674 -39.9024 -179.9914 -59.5315 59.5436 63.3497 -176.1904 -57.1153 -63.3356 57.1243 176.1994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 174 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 6720 LenP2D= 21731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.41D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00268 0.00589 0.00756 0.01093 0.01331 0.01361 0.01427 0.01721 0.01788 0.01963 0.01972 0.02044 0.02046 0.02097 0.02110 0.02132 0.02135 0.03561 0.05376 0.05532 0.05673 0.05761 0.05820 0.05959 0.06197 0.11132 0.11406 0.13510 0.13830 0.15634 0.15786 0.15980 0.16000 0.16000 0.16003 0.16017 0.16031 0.16142 0.20659 0.21095 0.22014 0.22154 0.22959 0.23295 0.24121 0.24832 0.24986 0.25018 0.25190 0.25528 0.26436 0.26936 0.30461 0.31250 0.31867 0.33264 0.33274 0.33304 0.33714 0.33838 0.34001 0.34088 0.34164 0.34293 0.35134 0.36126 0.36544 0.36723 0.40650 0.41441 0.41671 0.44001 0.44132 0.44858 0.45627 0.47869 0.49535 0.54527 0.88331 0.97928 RFO step: Lambda=-4.29508755D-07. 1 2 3 0.00175193 0.00000211 0.00000000 0.00000154 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.59870 2.62195 2.64697 2.82225 2.37602 2.38509 2.68597 2.64910 1.93401 2.68823 2.69075 2.68054 2.68265 2.81205 2.65744 2.06129 2.65264 2.07471 2.06919 2.06568 2.88880 2.88212 2.08837 2.08850 2.07746 2.08474 2.08873 2.08548 2.08552 1.67895 2.01818 2.24689 2.00771 2.02854 2.14783 2.04542 2.08994 2.08002 2.06803 2.13514 2.08000 2.08602 2.11715 2.10307 2.09204 2.08808 2.11774 2.06616 2.09929 2.09561 2.08208 2.10550 2.13974 1.95713 2.18630 2.16684 2.13777 1.97849 1.86482 1.89078 1.89029 1.96553 1.96514 1.88473 1.96173 1.81288 1.90026 1.89501 1.97802 1.90820 1.91563 1.93672 1.93711 1.89005 1.88999 1.89306 -1.12829 3.10984 1.07810 0.00010 -3.13950 -3.14009 -1.01818 1.02194 0.01544 -3.12710 -3.13638 0.00426 0.03399 -3.09375 -3.09728 0.05818 3.13844 -0.00658 -0.00218 3.13598 -3.13897 0.00288 0.00171 -3.13963 0.00056 -3.14099 -3.14103 0.00061 -0.00105 3.14065 3.14053 -0.00095 3.13930 -0.00024 -0.00228 3.14136 0.00106 -3.14057 -3.13704 0.00451 -0.00007 3.14141 3.14127 -0.00044 -1.51978 0.47573 2.59959 1.60822 -2.67946 -0.55560 -3.13828 -1.04993 1.05637 1.07096 -3.12387 -1.01758 -1.06518 1.02318 3.12948 -0.00014 0.00000 0.00009 -0.00004 0.00015 0.00007 -0.00010 -0.00010 0.00001 0.00000 -0.00002 -0.00004 -0.00002 -0.00016 -0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00003 0.00004 -0.00008 -0.00007 0.00005 0.00001 -0.00006 0.00008 -0.00002 0.00002 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00001 -0.00007 0.00008 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00017 -0.00005 -0.00003 -0.00007 -0.00007 0.00005 -0.00007 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00030 0.00004 0.00016 0.00004 0.00006 0.00007 -0.00010 -0.00016 0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00012 -0.00002 0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00015 0.00005 0.00000 0.00000 -0.00003 0.00006 0.00001 -0.00003 -0.00003 0.00022 -0.00002 0.00004 0.00004 -0.00008 -0.00001 0.00004 -0.00003 0.00000 0.00005 -0.00005 0.00001 0.00002 -0.00002 0.00004 -0.00006 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00012 0.00005 0.00006 0.00006 -0.00019 0.00012 0.00010 0.00002 -0.00001 -0.00001 -0.00002 -0.00007 0.00065 0.00001 0.00017 -0.00043 -0.00044 0.00007 -0.00009 0.00002 0.00001 0.00001 0.00000 0.00005 -0.00138 -0.00120 -0.00135 0.00066 -0.00071 0.00009 0.00014 0.00007 0.00014 0.00018 0.00022 0.00025 0.00025 -0.00036 0.00017 -0.00044 0.00009 0.00011 0.00005 0.00008 -0.00008 -0.00006 -0.00005 -0.00002 0.00002 -0.00005 0.00003 -0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00077 -0.00065 0.00078 -0.00064 -0.00004 0.00003 -0.00007 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00447 -0.00436 -0.00487 -0.00387 -0.00376 -0.00427 -0.00007 -0.00010 -0.00002 -0.00014 -0.00018 -0.00010 -0.00003 -0.00006 0.00002 -0.00030 0.00004 0.00011 -0.00012 0.00014 0.00004 -0.00013 -0.00007 -0.00001 0.00004 0.00001 -0.00005 -0.00002 -0.00029 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00016 -0.00007 0.00001 0.00002 0.00001 0.00004 -0.00001 -0.00004 -0.00003 0.00007 -0.00034 -0.00014 0.00017 -0.00003 -0.00011 0.00018 -0.00007 0.00006 0.00006 -0.00012 0.00004 0.00000 -0.00003 0.00006 -0.00012 0.00005 -0.00003 0.00001 0.00002 -0.00005 0.00002 0.00002 0.00004 -0.00012 0.00008 0.00000 -0.00014 0.00014 -0.00013 -0.00006 -0.00005 0.00011 0.00010 0.00002 0.00042 -0.00022 0.00004 -0.00024 -0.00011 0.00009 -0.00041 0.00006 0.00008 0.00007 0.00007 0.00014 -0.00058 -0.00037 -0.00039 0.00013 -0.00001 -0.00022 -0.00020 -0.00024 -0.00014 -0.00058 -0.00016 -0.00060 -0.00068 -0.00073 -0.00066 -0.00072 -0.00031 -0.00039 0.00014 0.00006 0.00031 0.00021 -0.00011 -0.00021 -0.00035 0.00000 -0.00014 0.00021 0.00038 0.00023 0.00016 0.00001 -0.00018 -0.00032 0.00004 -0.00011 0.00009 -0.00027 0.00018 -0.00018 -0.00015 0.00000 -0.00005 0.00010 0.00278 0.00260 0.00247 0.00284 0.00266 0.00253 -0.00007 -0.00021 0.00006 0.00003 -0.00011 0.00016 -0.00015 -0.00029 -0.00002 -0.00060 0.00008 0.00027 -0.00008 0.00020 0.00011 -0.00023 -0.00023 0.00001 0.00004 -0.00001 -0.00007 -0.00002 -0.00041 -0.00001 0.00000 -0.00006 -0.00001 -0.00001 -0.00001 0.00031 -0.00002 0.00001 0.00002 -0.00002 0.00010 0.00000 -0.00007 -0.00006 0.00029 -0.00036 -0.00010 0.00021 -0.00012 -0.00012 0.00022 -0.00010 0.00005 0.00011 -0.00016 0.00004 0.00002 -0.00006 0.00010 -0.00017 0.00007 -0.00003 0.00002 0.00001 -0.00006 0.00004 0.00002 -0.00007 -0.00007 0.00014 0.00006 -0.00032 0.00027 -0.00003 -0.00004 -0.00006 0.00009 0.00008 -0.00005 0.00107 -0.00021 0.00022 -0.00067 -0.00055 0.00016 -0.00050 0.00008 0.00009 0.00008 0.00007 0.00019 -0.00196 -0.00157 -0.00174 0.00079 -0.00072 -0.00013 -0.00006 -0.00017 0.00000 -0.00041 0.00006 -0.00034 -0.00043 -0.00109 -0.00049 -0.00116 -0.00022 -0.00028 0.00019 0.00014 0.00023 0.00015 -0.00016 -0.00024 -0.00033 -0.00005 -0.00011 0.00017 0.00036 0.00024 0.00014 0.00002 0.00059 -0.00097 0.00081 -0.00075 0.00005 -0.00023 0.00011 -0.00018 -0.00012 0.00000 -0.00004 0.00008 -0.00169 -0.00175 -0.00240 -0.00103 -0.00110 -0.00174 -0.00013 -0.00031 0.00004 -0.00011 -0.00029 0.00007 -0.00018 -0.00035 0.00000 3.59810 2.62203 2.64724 2.82217 2.37621 2.38520 2.68574 2.64887 1.93402 2.68827 2.69074 2.68046 2.68263 2.81164 2.65743 2.06128 2.65257 2.07470 2.06917 2.06567 2.88911 2.88211 2.08838 2.08851 2.07744 2.08483 2.08873 2.08541 2.08546 1.67924 2.01782 2.24680 2.00792 2.02843 2.14771 2.04564 2.08983 2.08007 2.06814 2.13498 2.08005 2.08604 2.11710 2.10317 2.09187 2.08815 2.11771 2.06618 2.09930 2.09554 2.08212 2.10552 2.13967 1.95707 2.18644 2.16690 2.13745 1.97875 1.86478 1.89074 1.89023 1.96563 1.96522 1.88468 1.96280 1.81267 1.90047 1.89434 1.97747 1.90836 1.91513 1.93679 1.93720 1.89012 1.89006 1.89325 -1.13025 3.10827 1.07636 0.00090 -3.14022 -3.14022 -1.01824 1.02176 0.01544 -3.12751 -3.13632 0.00392 0.03356 -3.09484 -3.09777 0.05702 3.13822 -0.00686 -0.00199 3.13612 -3.13874 0.00303 0.00155 -3.13987 0.00023 -3.14104 -3.14114 0.00077 -0.00069 3.14089 3.14067 -0.00094 3.13989 -0.00121 -0.00147 3.14061 0.00111 -3.14081 -3.13693 0.00434 -0.00020 3.14141 3.14122 -0.00036 -1.52146 0.47398 2.59720 1.60719 -2.68056 -0.55734 -3.13842 -1.05024 1.05641 1.07085 -3.12416 -1.01751 -1.06535 1.02283 3.12948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000041 0.009542 0.001752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.256680e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 13 14 14 14 15 15 16 16 16 15 29 12 14 12 13 6 13 21 8 9 10 11 12 10 17 11 18 19 20 15 16 22 23 24 25 26 27 28 1.9043 1.3875 1.4007 1.4935 1.2573 1.2621 1.4214 1.4018 1.0234 1.4225 1.4239 1.4185 1.4196 1.4881 1.4063 1.0908 1.4037 1.0979 1.095 1.0931 1.5287 1.5252 1.1051 1.1052 1.0993 1.1032 1.1053 1.1036 1.1036 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 15 12 6 6 13 5 5 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 2 2 3 4 4 5 2 2 2 16 16 22 1 1 1 13 13 24 14 14 14 26 26 27 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 29 14 13 21 21 8 9 9 11 12 12 10 17 17 11 18 18 8 19 19 9 20 20 3 7 7 5 15 15 16 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 96.1967 115.6332 128.7376 115.0331 116.2269 123.0615 117.194 119.7446 119.1761 118.4892 122.3347 119.1755 119.5203 121.304 120.4969 119.8651 119.6381 121.3375 118.382 120.2805 120.0694 119.2944 120.6362 122.5983 112.1355 125.266 124.1509 122.4852 113.359 106.8461 108.3339 108.3055 112.6168 112.5942 107.9869 112.3988 103.8705 108.8766 108.5762 113.3322 109.332 109.7575 110.9657 110.9883 108.2916 108.2884 108.4645 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 29 29 29 14 14 12 12 12 13 13 21 21 6 6 21 21 5 5 9 9 5 5 8 8 11 11 12 12 10 10 12 12 10 10 11 11 6 6 17 17 6 6 18 18 4 4 4 5 5 5 2 2 2 22 22 22 23 23 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 12 12 14 14 14 6 6 6 6 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 24 25 3 7 16 22 23 8 9 8 9 4 15 4 15 10 17 10 17 11 18 11 18 8 19 8 19 9 20 9 20 2 3 2 3 7 19 7 19 7 20 7 20 1 24 25 1 24 25 26 27 28 26 27 28 26 27 -64.6461 178.1808 61.7705 0.0059 -179.8803 -179.9138 -58.3374 58.5526 0.8846 -179.1698 -179.7013 0.2443 1.9473 -177.2585 -177.4609 3.3332 179.8193 -0.3772 -0.125 179.6785 -179.8498 0.1648 0.0977 -179.8877 0.0319 -179.9657 -179.9675 0.0349 -0.0604 179.946 179.939 -0.0547 179.8686 -0.0139 -0.1307 179.9867 0.0609 -179.9415 -179.7389 0.2586 -0.0042 179.9894 179.9813 -0.0251 -87.0767 27.2572 148.9456 92.1441 -153.522 -31.8335 -179.8104 -60.1565 60.5254 61.3614 -178.9847 -58.3028 -61.0301 58.6239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.18759999999986 AuxInfo=1/0/N:16,14,10,11,8,9,15,7,6,13,12,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:29SOO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s2s3s7;s4s5;s2;s1s13;s14;s8;s9;s10;s11;s5;s14;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.354246 0.000000 9.405529 2.254428 0.000000 3.409412 7.549195 7.025879 0.000000 3.363199 6.332493 6.511099 2.310285 0.000000 4.609561 4.955052 5.096628 2.916484 1.427217 0.000000 7.258551 2.350729 2.422222 5.209817 4.222064 2.796020 0.000000 5.288492 4.778825 4.301244 2.802471 2.485788 1.407094 2.428395 0.000000 5.509833 4.095795 4.841145 4.311051 2.423401 1.414713 2.424590 2.448781 0.000000 6.602245 3.650258 2.911708 4.138472 3.742545 2.416929 1.406379 1.391427 2.807427 0.000000 6.780400 2.704824 3.660296 5.272572 3.703042 2.423673 1.404611 2.811829 1.391022 2.433255 0.000000 8.690571 1.378801 1.212496 6.563152 5.697283 4.270893 1.475321 3.762054 3.785935 2.476037 2.514828 0.000000 2.681722 7.467448 7.309796 1.209618 1.419869 2.536574 5.215580 3.019210 3.773367 4.408516 4.953255 6.660500 0.000000 10.792739 1.470785 2.667633 8.921164 7.795068 6.406654 3.716456 6.125448 5.564217 4.891133 4.173747 2.422351 8.902510 0.000000 1.806484 8.774438 8.774369 2.399942 2.453188 3.826773 6.599742 4.507461 4.851524 5.889357 6.155703 8.065188 1.509527 10.231358 0.000000 11.386329 2.349112 4.130826 9.831364 8.417243 7.112820 4.678082 7.095240 6.039844 5.999315 4.715203 3.646402 9.649214 1.513363 10.868784 0.000000 5.024395 5.759378 4.976585 2.089585 2.745041 2.179782 3.422073 1.096740 3.445460 2.159811 3.908568 4.635235 2.719681 7.045345 4.214459 8.098359 0.000000 5.435066 4.721738 5.781233 4.840917 2.643621 2.182414 3.406400 3.437436 1.086656 3.894068 2.146497 4.659002 4.063093 6.152236 4.849645 6.389150 4.349827 0.000000 7.294411 4.016011 2.612354 4.579789 4.641394 3.414588 2.165460 2.161166 3.903045 1.095720 3.421991 2.668125 5.086381 5.028018 6.593992 6.314383 2.490963 4.989652 0.000000 7.577631 2.338525 3.944737 6.316879 4.583379 3.421722 2.163107 3.906385 2.161488 3.421359 1.094656 2.732261 5.908205 3.707747 7.011066 3.932038 5.003110 2.480329 4.318668 0.000000 3.334014 6.621511 7.108397 3.199386 1.022054 2.081747 4.723926 3.365893 2.531224 4.498450 3.918551 6.179803 2.109484 8.091589 2.562491 8.541367 3.749129 2.305852 5.476318 4.616574 0.000000 11.261734 2.089108 2.618576 9.116974 8.146664 6.747235 4.028285 6.342813 6.014988 5.060895 4.647886 2.673398 9.184628 1.103712 10.553010 2.202535 7.195264 6.665864 5.058782 4.299196 8.507195 0.000000 10.971435 2.089094 2.618730 9.130670 8.146623 6.747068 4.028094 6.341696 6.015737 5.059457 4.648920 2.673331 9.186647 1.103723 10.545108 2.202521 7.193506 6.667415 5.056280 4.301408 8.503583 1.806442 0.000000 2.386708 9.587454 9.402948 2.573248 3.364475 4.646567 7.345797 5.108156 5.778935 6.495540 7.032518 8.786357 2.151283 11.026636 1.117868 11.740745 4.613145 5.856631 7.078450 7.935727 3.601246 11.274614 11.333802 0.000000 2.459529 8.906190 9.131836 3.243141 2.672905 4.079276 6.856504 4.984160 4.871227 6.318556 6.231060 8.327709 2.209699 10.373204 1.103669 10.888357 4.867211 4.664018 7.119232 6.979522 2.416647 10.690948 10.785333 1.763995 0.000000 12.465351 3.334371 4.816330 10.871589 9.504592 8.187917 5.684816 8.112211 7.134019 6.961342 5.801559 4.535907 10.722804 2.165758 11.956995 1.096593 9.089685 7.481641 7.179404 5.028339 9.637793 2.583657 2.583549 12.820587 11.982629 0.000000 11.018515 2.596054 4.542603 9.765697 8.228260 6.983658 4.746496 7.093418 5.839134 6.098062 4.591787 3.909641 9.500951 2.170407 10.654881 1.098600 8.123827 6.087282 6.516665 3.727875 8.277573 3.112896 2.550476 11.586135 10.674047 1.775584 0.000000 11.300959 2.596196 4.542607 9.753374 8.228483 6.983995 4.746815 7.094561 5.838565 6.099380 4.590944 3.909812 9.499227 2.170435 10.662698 1.098585 8.125509 6.085808 6.518697 3.725566 8.281380 2.550485 3.112910 11.529812 10.581144 1.775599 1.763252 0.000000 1.348172 8.761431 9.111958 4.021090 3.128123 4.293640 6.856300 5.237571 4.880620 6.450758 6.167108 8.273290 3.048222 10.198095 2.422190 10.641728 5.253279 4.606862 7.278293 6.826666 2.769902 10.754295 10.409136 3.342116 2.653533 11.720166 10.190878 10.535078 0.000000 1.5358658 0.1504912 0.1417205 -10.02637 -10.01765 -9.96917 -9.95355 -9.95165 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2.860425 7.579506 7.368761 1.262133 1.401842 2.545400 5.282879 3.076255 3.777220 4.477687 4.988562 6.742458 0.000000 11.120487 1.493470 2.739290 9.123378 7.901699 6.516776 3.771484 6.208066 5.673736 4.944046 4.270036 2.449988 9.027851 0.000000 1.904350 8.869858 8.837624 2.449974 2.449774 3.834286 6.659151 4.575315 4.835799 5.964465 6.169702 8.139779 1.528689 10.344862 0.000000 11.818919 2.424201 4.231789 10.128257 8.637291 7.328705 4.810491 7.268419 6.263805 6.126738 4.911694 3.724407 9.874054 1.525154 11.080006 0.000000 5.271369 5.837889 4.974250 2.206732 2.746113 2.177751 3.455832 1.090786 3.447632 2.182054 3.932861 4.679498 2.784933 7.122268 4.304480 8.260069 0.000000 5.607960 4.821273 5.847200 4.904965 2.638682 2.188535 3.439360 3.456415 1.097889 3.912419 2.167950 4.712171 4.037306 6.286384 4.787072 6.648684 4.353908 0.000000 7.570582 4.045325 2.558751 4.731530 4.667000 3.437746 2.165095 2.174707 3.909300 1.094966 3.431433 2.671084 5.173203 5.046677 6.695450 6.392365 2.525164 5.007177 0.000000 7.798457 2.415477 4.022955 6.434884 4.602037 3.449371 2.174559 3.935206 2.174657 3.435869 1.093109 2.767123 5.931964 3.825283 7.004468 4.159802 5.025943 2.503713 4.327993 0.000000 3.527543 6.703560 7.137943 3.227536 1.023436 2.073338 4.749487 3.378118 2.527997 4.512916 3.929035 6.219228 2.068971 8.197003 2.508518 8.767837 3.750138 2.286939 5.494887 4.622722 0.000000 11.587258 2.118975 2.675098 9.312676 8.248810 6.852191 4.080681 6.416580 6.122122 5.106327 4.744055 2.700472 9.307736 1.105117 10.670543 2.200847 7.262093 6.799507 5.067022 4.418233 8.608782 0.000000 11.293264 2.118658 2.677749 9.322071 8.244720 6.849325 4.079929 6.414668 6.119676 5.105299 4.742609 2.701624 9.306387 1.105184 10.655706 2.200620 7.261219 6.796962 5.066775 4.417423 8.603391 1.788023 0.000000 2.416373 9.676473 9.471318 2.604606 3.327283 4.635047 7.402691 5.174751 5.739430 6.577474 7.031350 8.862903 2.148529 11.133851 1.099343 11.935126 4.716071 5.761781 7.199749 7.909998 3.507314 11.384752 11.445311 0.000000 2.490579 8.903296 9.126425 3.315939 2.612450 4.016073 6.831336 4.999998 4.757711 6.328999 6.144726 8.316436 2.211290 10.393340 1.103195 11.001152 4.924589 4.486257 7.164345 6.862059 2.267246 10.732113 10.797518 1.796820 0.000000 12.891580 3.396376 4.868763 11.141362 9.715016 8.388873 5.792065 8.254316 7.355907 7.052525 5.991990 4.583607 10.932153 2.165065 12.161113 1.105306 9.214717 7.753950 7.209382 5.263534 9.865960 2.550591 2.548185 13.004907 12.097450 0.000000 11.490935 2.678604 4.659448 10.104312 8.493772 7.242206 4.908877 7.307769 6.104764 6.260358 4.822160 4.005812 9.767842 2.179103 10.904535 1.103589 8.327550 6.389540 6.628010 3.986572 8.551321 3.115120 2.550593 11.819999 10.811671 1.790333 0.000000 11.785229 2.682025 4.659309 10.099856 8.502544 7.249516 4.913271 7.313394 6.112183 6.264632 4.828349 4.007706 9.773734 2.179402 10.923896 1.103609 8.332053 6.397531 6.630911 3.992656 8.561819 2.549279 3.115237 11.766015 10.751300 1.790312 1.790905 0.000000 1.387476 8.799054 9.046343 3.948259 3.179367 4.283266 6.832758 5.188364 4.904849 6.393716 6.171842 8.248298 3.030248 10.246421 2.474279 10.834292 5.177981 4.667635 7.204165 6.841670 2.915811 10.806905 10.418764 3.369894 2.728235 11.907933 10.422643 10.816094 0.000000 1.5027513 0.1431590 0.1351714 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= 182 182 183 183 183 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 6658 LenP2D= 21466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.84D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1104.15133301656 -1104.03507200566 0.116261010904 -1104.35884929179 -0.323777286134 -1104.40643427725 -0.047584985458 -1104.48337476844 -0.076940491185 -1104.48780158830 -0.004426819860 -1104.48881635403 -0.001014765729 -1104.48898494264 -0.000168588612 -1104.48899967694 -0.000014734305 -1104.48892533182 0.000074345118 -1104.48892475186 0.000000579965 -1104.48892565654 -0.000000904680 -1104.48892566730 -0.000000010758 -1104.48892568622 -0.000000018918 -1104.48892568862 -0.000000002402 -1104.48892568867 -0.000000000052 -1104.48892568870 -0.000000000034 -1104.48892568872 -0.000000000018 -1104.48892569 18 1.100923776673e+03 -4.823721479501e+03 1.504521154273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.89581340e-02 -2.31112604e+00 5.48741188e-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 26 27 28 29 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029557491 0.003200103 -0.030736117 0.002174233 -0.018529647 0.001786166 -0.017686599 0.066866688 -0.007055503 -0.000660580 0.074964841 -0.005007081 0.000070538 0.006619822 -0.001351245 0.016553090 -0.010649719 0.001318897 -0.004799835 0.007751653 -0.000898136 0.009459232 0.015942165 -0.001312330 0.001410337 0.001616917 -0.000022997 -0.005237769 0.005942987 -0.000766640 -0.007215888 -0.011217033 0.000689969 0.018637268 -0.046871703 0.005295133 -0.012174994 -0.069042657 0.016906783 0.001695457 -0.001381933 0.000239591 0.006700990 0.007657001 0.030172706 -0.006412408 -0.005326685 0.000127418 -0.002715705 -0.005252801 0.000499699 0.003345499 -0.006294540 0.000761526 -0.000831496 -0.000920955 0.000032787 0.000551455 0.001464947 -0.000122700 0.001758775 0.000096563 0.000537875 -0.004009733 0.001150506 -0.001335528 -0.004111593 0.001333702 0.000668302 -0.008136498 -0.004179230 -0.007169301 -0.003195462 -0.002450841 -0.002494421 -0.005775243 0.000772283 -0.000380048 0.001295063 -0.000134225 -0.004067995 0.000845466 0.000620598 0.004151499 -0.011091090 -0.013748808 -0.000468313 0.074964841 0.016366351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1104.50600737370 -1104.50609207057 -0.000084696867 -1104.50608862903 0.000003441541 -1104.50609368988 -0.000005060853 -1104.50607147537 0.000022214512 -1104.50607112690 0.000000348466 -1104.50607163895 -0.000000512046 -1104.50607169466 -0.000000055707 -1104.50607174296 -0.000000048306 -1104.50607174406 -0.000000001098 -1104.50607174410 -0.000000000034 -1104.50607174415 -0.000000000053 -1104.50607174 12 1.100063102173e+03 -4.781756244613e+03 1.483991911316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.102725 -18.802895 -18.759260 -18.755346 -14.067402 -10.030071 -10.025861 -9.976769 -9.958227 -9.956761 -9.929135 -9.928184 -9.925401 -9.920144 -9.915042 -9.897832 -7.704139 -5.727661 -5.723161 -5.712036 -1.002621 -0.973873 -0.924905 -0.886791 -0.793389 -0.746256 -0.715712 -0.697136 -0.691304 -0.642211 -0.605734 -0.589416 -0.565086 -0.538683 -0.516264 -0.505762 -0.473139 -0.458887 -0.435193 -0.425552 -0.417181 -0.411623 -0.406620 -0.395578 -0.388984 -0.381416 -0.374075 -0.366095 -0.365835 -0.353412 -0.342514 -0.338478 -0.321479 -0.319334 -0.310235 -0.299748 -0.284296 -0.255058 -0.242863 -0.235026 -0.225866 -0.216127 -0.213571 -0.094298 -0.060291 -0.052604 -0.014505 0.003805 0.020287 0.033683 0.054395 0.083103 0.088193 0.101796 0.104881 0.114565 0.116873 0.124390 0.142599 0.149666 0.159847 0.161451 0.169484 0.172419 0.178360 0.186175 0.188144 0.200274 0.202928 0.216891 0.238504 0.242724 0.255148 0.263145 0.265917 0.268592 0.270183 0.276900 0.288915 0.292718 0.293919 0.302122 0.312974 0.316709 0.325880 0.339647 0.342246 0.350699 0.355341 0.367427 0.372074 0.380634 0.387285 0.403868 0.423983 0.427946 0.436258 0.440220 0.445019 0.462313 0.481539 0.484904 0.493243 0.502548 0.509001 0.528759 0.537755 0.554212 0.571945 0.599900 0.607852 0.617755 0.644552 0.661682 0.679376 0.701068 0.712392 0.723410 0.752852 0.774160 0.795370 0.818217 0.819946 0.838067 0.843409 0.864568 0.870312 0.914147 0.922361 0.939353 0.944455 0.952398 0.970025 0.977544 1.006973 1.032826 1.047888 1.062299 1.067806 1.078305 1.080339 1.105703 1.143626 1.180338 1.196809 1.231539 1.260142 1.303766 1.377125 1.408969 1.462785 1.663310 1.677320 1.756764 5.095378 5.124222 5.130247 7.302354 22.267028 22.397132 22.481987 22.492845 22.561219 22.571742 22.576854 22.615355 22.652493 22.714491 22.769231 31.471400 41.517056 41.526072 41.558701 191.523874 121.096294 29.115753 29.117217 29.117156 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74106 1.22734 0.97755 1.00918 1.08247 0.87988 1.79853 1.80412 1.79256 0.21110 0.21032 0.21242 0.69974 0.77077 0.61823 0.67656 0.78296 0.47342 1.13240 0.85928 0.94947 0.90334 0.99708 1.15939 1.25779 0.19958 0.36215 0.47176 1.13253 0.85916 0.97480 0.85896 1.27762 1.07663 1.02136 0.41678 0.25613 0.38283 1.13253 0.85917 0.97602 0.86197 1.32691 1.03455 1.01296 0.44211 0.20858 0.37331 1.15916 0.83110 0.82563 0.74718 0.97226 0.98750 1.15526 0.11496 0.16804 0.48323 1.17442 0.81409 0.76918 0.30455 0.81371 0.95273 0.79485 -0.10376 -0.21092 0.19019 1.17432 0.81392 0.75208 0.46835 0.88744 0.92266 0.80872 -0.06209 -0.23269 0.23022 1.17434 0.81406 0.75064 0.56084 0.94513 0.91736 0.76565 0.07401 0.10618 0.23099 1.17433 0.81410 0.74547 0.55486 0.91918 0.91386 0.79834 0.10947 0.14352 0.26642 1.17441 0.81396 0.75426 0.58474 0.92130 0.95248 0.72845 0.04790 0.15600 0.21972 1.17440 0.81400 0.75441 0.56258 0.93456 0.93349 0.73776 0.07246 0.11973 0.21682 1.17460 0.81385 0.80323 0.23577 0.89896 0.81621 0.73680 0.06324 0.10035 0.17552 1.17456 0.81415 0.79111 0.23260 0.87520 0.85849 0.74159 0.03398 0.02138 0.16861 1.17444 0.81422 0.75060 0.59771 0.66302 0.93409 0.97677 0.02682 0.08458 0.19773 1.17431 0.81416 0.71218 0.85929 0.89684 0.93847 0.82063 0.19110 0.29516 0.15623 1.17422 0.81436 0.72598 0.68232 0.91173 0.87424 0.93410 0.19148 0.13777 0.22901 0.50469 0.18324 0.51505 0.26407 0.50957 0.21827 0.51158 0.21699 0.49736 0.19400 0.51281 0.25727 0.51280 0.25735 0.50347 0.17961 0.50927 0.22845 0.50728 0.27936 0.50885 0.26237 0.50887 0.26240 0.49549 0.41196 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O N C C C C C C C C C C C H H H H H H H H H H H H H 0.031785 -0.292247 -0.256813 -0.228121 -0.444323 0.500970 0.237073 -0.339196 -0.439547 -0.353223 -0.320210 0.181468 0.288337 -0.219984 -0.858360 -0.675210 0.312070 0.220889 0.272165 0.271433 0.308643 0.229929 0.229849 0.316915 0.262278 0.213361 0.228783 0.228735 0.092551 0.00000 -3.35430864e-01 -2.34493938e+00 5.20590160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8526 -5.9602 1.3232 6.1646 -97.5983 -102.0589 -102.5781 -5.0628 7.1265 -0.1204 3.1468 -1.3138 -1.8330 -5.0628 7.1265 -0.1204 -294.6521 12.7202 23.0550 -27.1508 -58.0930 56.4432 -42.3011 8.5065 9.8582 -4.0561 -8864.9036 -800.7180 -291.0949 217.9643 479.4791 108.3605 -32.2506 152.0567 -18.6396 -1756.0564 -1536.7039 -179.3158 -1.0653 38.4792 14.0978 0 -1104.5060717 9.536E-9 6.625E-5 2.3395822,-0.9767731,-1.3628092,-3.7641021,5.2983892,-0.0894826 C01 [X(C11H13N1O3S1)] -0.3354309 -2.3449394 0.5205902 @ -0.000011425 0.000024347 0.000156200 -0.000075945 -0.000103566 0.000063749 -0.000079825 0.000135794 0.000060019 0.000019540 0.000074890 0.000016945 -0.000039582 0.000094932 -0.000008133 0.000105250 -0.000078034 0.000057828 -0.000090559 0.000075083 0.000061241 -0.000014017 -0.000006487 -0.000000713 -0.000071857 0.000038135 -0.000016351 -0.000007841 -0.000017694 -0.000014489 -0.000007513 -0.000009107 -0.000009149 0.000273977 -0.000105533 -0.000155350 -0.000167197 -0.000141441 0.000027659 -0.000029294 0.000011970 0.000003758 0.000135479 -0.000039847 -0.000204440 0.000062907 -0.000089448 0.000010363 0.000005302 0.000005547 0.000004809 0.000013987 0.000016541 -0.000009209 0.000000626 -0.000003193 0.000015981 0.000002849 0.000001313 -0.000006051 0.000023421 -0.000003164 -0.000006346 0.000008591 0.000006717 0.000001015 0.000012712 0.000013829 0.000000781 -0.000019386 0.000036021 -0.000027039 -0.000041013 -0.000021709 0.000012160 0.000009032 0.000043777 -0.000005213 -0.000014158 0.000027099 0.000009531 -0.000010497 0.000013389 -0.000022737 0.000006437 -0.000000162 -0.000016820 226.18759999999986 AuxInfo=1/0/N:16,14,10,11,8,9,15,7,6,13,12,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:29SOO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s2s3s7;s4s5;s2;s1s13;s14;s8;s9;s10;s11;s5;s14;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000294410 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.18759999999986 0 1 AuxInfo=1/0/N:16,14,10,11,8,9,15,7,6,13,12,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:29SOO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s2s3s7;s4s5;s2;s1s13;s14;s8;s9;s10;s11;s5;s14;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11343.inp" -scrdir="/scratch/" chk=000294410-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294410 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 32 16 16 16 14 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 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 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| 0.000289 0.000076 0.119545 0.031688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.031598e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1093.1951717302 194 448 194 63 63 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.18759999999986 AuxInfo=1/0/N:16,14,10,11,8,9,15,7,6,13,12,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:29SOO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s2s3s7;s4s5;s2;s1s13;s14;s8;s9;s10;s11;s5;s14;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.665649 0.000000 9.664494 2.332498 0.000000 3.555294 7.746078 7.147066 0.000000 3.580887 6.422934 6.538786 2.354704 0.000000 4.834615 5.051510 5.131910 3.000699 1.421355 0.000000 7.527642 2.397324 2.440450 5.359411 4.257423 2.837612 0.000000 5.543508 4.859903 4.304930 2.922174 2.499999 1.422549 2.462618 0.000000 5.725161 4.180593 4.884693 4.400307 2.428476 1.423883 2.445929 2.461905 0.000000 6.868429 3.704360 2.899000 4.279584 3.763818 2.439591 1.418478 1.406257 2.814530 0.000000 7.018740 2.776888 3.714293 5.397855 3.725628 2.454899 1.419599 2.842148 1.403715 2.447580 0.000000 8.971861 1.400718 1.257333 6.725849 5.745278 4.324947 1.488076 3.804287 3.825063 2.498025 2.547430 0.000000 2.860426 7.579507 7.368760 1.262133 1.401842 2.545400 5.282879 3.076254 3.777219 4.477686 4.988562 6.742458 0.000000 11.120487 1.493470 2.739290 9.123378 7.901698 6.516775 3.771484 6.208066 5.673736 4.944046 4.270036 2.449987 9.027850 0.000000 1.904350 8.869858 8.837623 2.449973 2.449774 3.834286 6.659150 4.575314 4.835798 5.964465 6.169702 8.139779 1.528688 10.344862 0.000000 11.818920 2.424201 4.231790 10.128257 8.637290 7.328704 4.810491 7.268420 6.263806 6.126739 4.911694 3.724407 9.874054 1.525154 11.080006 0.000000 5.271370 5.837889 4.974250 2.206732 2.746113 2.177751 3.455832 1.090785 3.447632 2.182054 3.932861 4.679499 2.784933 7.122267 4.304480 8.260070 0.000000 5.607960 4.821273 5.847200 4.904965 2.638682 2.188535 3.439359 3.456415 1.097888 3.912418 2.167950 4.712171 4.037305 6.286383 4.787071 6.648684 4.353908 0.000000 7.570582 4.045325 2.558751 4.731531 4.667000 3.437746 2.165095 2.174707 3.909300 1.094966 3.431433 2.671084 5.173203 5.046676 6.695450 6.392365 2.525164 5.007176 0.000000 7.798458 2.415477 4.022954 6.434884 4.602036 3.449371 2.174559 3.935206 2.174658 3.435868 1.093110 2.767122 5.931964 3.825282 7.004468 4.159802 5.025943 2.503713 4.327993 0.000000 3.527544 6.703560 7.137943 3.227536 1.023435 2.073338 4.749486 3.378118 2.527997 4.512916 3.929035 6.219228 2.068972 8.197002 2.508518 8.767836 3.750138 2.286939 5.494887 4.622722 0.000000 11.587258 2.118975 2.675098 9.312677 8.248810 6.852191 4.080682 6.416580 6.122123 5.106327 4.744055 2.700472 9.307736 1.105118 10.670543 2.200848 7.262093 6.799507 5.067022 4.418233 8.608783 0.000000 11.293263 2.118658 2.677749 9.322071 8.244720 6.849325 4.079929 6.414668 6.119676 5.105299 4.742609 2.701623 9.306387 1.105184 10.655706 2.200621 7.261218 6.796962 5.066775 4.417422 8.603390 1.788023 0.000000 2.416374 9.676474 9.471317 2.604606 3.327283 4.635047 7.402691 5.174750 5.739429 6.577474 7.031349 8.862903 2.148529 11.133851 1.099343 11.935126 4.716071 5.761781 7.199749 7.909998 3.507314 11.384752 11.445311 0.000000 2.490579 8.903297 9.126425 3.315938 2.612451 4.016074 6.831336 4.999997 4.757712 6.328999 6.144726 8.316437 2.211290 10.393340 1.103195 11.001152 4.924589 4.486257 7.164345 6.862060 2.267246 10.732113 10.797518 1.796819 0.000000 12.891580 3.396375 4.868763 11.141362 9.715015 8.388873 5.792065 8.254316 7.355907 7.052524 5.991990 4.583606 10.932153 2.165064 12.161112 1.105306 9.214716 7.753950 7.209381 5.263533 9.865960 2.550590 2.548185 13.004907 12.097450 0.000000 11.490935 2.678604 4.659448 10.104312 8.493772 7.242205 4.908877 7.307769 6.104764 6.260358 4.822160 4.005812 9.767842 2.179103 10.904534 1.103589 8.327550 6.389540 6.628010 3.986571 8.551321 3.115120 2.550592 11.819998 10.811671 1.790333 0.000000 11.785229 2.682025 4.659309 10.099856 8.502544 7.249516 4.913271 7.313395 6.112183 6.264632 4.828349 4.007705 9.773734 2.179403 10.923896 1.103609 8.332053 6.397531 6.630911 3.992655 8.561818 2.549280 3.115237 11.766015 10.751300 1.790312 1.790905 0.000000 1.387476 8.799054 9.046343 3.948258 3.179367 4.283267 6.832758 5.188364 4.904849 6.393715 6.171842 8.248298 3.030248 10.246421 2.474278 10.834291 5.177982 4.667635 7.204165 6.841670 2.915812 10.806905 10.418764 3.369894 2.728235 11.907933 10.422643 10.816094 0.000000 C11H13NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.18759999999986 AuxInfo=1/0/N:16,14,10,11,8,9,15,7,6,13,12,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:29SOO1O1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s2s3s7;s4s5;s2;s1s13;s14;s8;s9;s10;s11;s5;s14;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5027513 0.1431590 0.1351714 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= 8001 NPrTT= 40277 LenC2= 6658 LenP2D= 21466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.84D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1104.16513532178 -1103.94521492686 0.219920394917 -1104.35919304973 -0.413978122869 -1104.42065489656 -0.061461846837 -1104.49726294292 -0.076608046355 -1104.50409280133 -0.006829858410 -1104.50580737284 -0.001714571509 -1104.50609193438 -0.000284561546 -1104.50611560787 -0.000023673486 -1104.50611698009 -0.000001372220 -1104.50607994833 0.000037031757 -1104.50607986360 0.000000084734 -1104.50608006506 -0.000000201465 -1104.50608015527 -0.000000090206 -1104.50608018490 -0.000000029628 -1104.50608018641 -0.000000001512 -1104.50608018644 -0.000000000033 -1104.50608018647 -0.000000000030 -1104.50608018649 -0.000000000019 -1104.50608019 19 1.100062992993e+03 -4.781755976676e+03 1.483991731767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614134. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.17D-15 1.11D-09 XBig12= 5.68D+02 1.98D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.17D-15 1.11D-09 XBig12= 1.46D+02 2.20D+00. 87 vectors produced by pass 2 Test12= 9.17D-15 1.11D-09 XBig12= 5.96D-01 9.84D-02. 87 vectors produced by pass 3 Test12= 9.17D-15 1.11D-09 XBig12= 4.91D-04 1.82D-03. 66 vectors produced by pass 4 Test12= 9.17D-15 1.11D-09 XBig12= 5.74D-08 2.93D-05. 12 vectors produced by pass 5 Test12= 9.17D-15 1.11D-09 XBig12= 8.64D-12 3.71D-07. 2 vectors produced by pass 6 Test12= 9.17D-15 1.11D-09 XBig12= 1.72D-15 5.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 428 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.615 -1.804 143.177 2.952 4.026 90.745 423.532 -5.213 320.286 11.317 20.189 149.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1295.900S 2018-04-23T02:49:37.000+02:00 -88.10273 -18.80290 -18.75926 -18.75535 -14.06741 -10.03007 -10.02586 -9.97677 -9.95823 -9.95676 -9.92914 -9.92819 -9.92541 -9.92015 -9.91505 -9.89783 -7.70414 -5.72766 -5.72316 -5.71204 -1.00262 -0.97387 -0.92491 -0.88679 -0.79339 -0.74626 -0.71571 -0.69714 -0.69131 -0.64221 -0.60573 -0.58942 -0.56509 -0.53869 -0.51626 -0.50577 -0.47314 -0.45889 -0.43519 -0.42555 -0.41718 -0.41163 -0.40662 -0.39558 -0.38899 -0.38142 -0.37408 -0.36610 -0.36584 -0.35341 -0.34251 -0.33848 -0.32148 -0.31934 -0.31024 -0.29975 -0.28430 -0.25506 -0.24287 -0.23502 -0.22587 -0.21613 -0.21357 -0.09430 -0.06029 -0.05261 -0.01451 0.00380 0.02029 0.03368 0.05439 0.08309 0.08819 0.10180 0.10488 0.11456 0.11688 0.12438 0.14260 0.14966 0.15984 0.16145 0.16949 0.17242 0.17836 0.18618 0.18815 0.20027 0.20291 0.21689 0.23849 0.24268 0.25514 0.26313 0.26590 0.26859 0.27017 0.27689 0.28892 0.29270 0.29390 0.30211 0.31297 0.31671 0.32588 0.33964 0.34224 0.35067 0.35533 0.36740 0.37209 0.38063 0.38727 0.40386 0.42394 0.42795 0.43626 0.44021 0.44504 0.46231 0.48154 0.48490 0.49323 0.50255 0.50899 0.52876 0.53776 0.55422 0.57193 0.59990 0.60785 0.61775 0.64457 0.66167 0.67937 0.70108 0.71239 0.72341 0.75285 0.77416 0.79537 0.81821 0.81994 0.83807 0.84341 0.86457 0.87031 0.91414 0.92236 0.93935 0.94446 0.95240 0.97005 0.97755 1.00696 1.03282 1.04788 1.06230 1.06780 1.07831 1.08034 1.10567 1.14361 1.18032 1.19679 1.23153 1.26014 1.30373 1.37711 1.40897 1.46278 1.66331 1.67732 1.75676 5.09534 5.12422 5.13024 7.30234 22.26702 22.39713 22.48198 22.49284 22.56121 22.57174 22.57685 22.61535 22.65249 22.71448 22.76923 31.47139 41.51705 41.52607 41.55870 191.52387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O N C C C C C C C C C C C H H H H H H H H H H H H H 0.031802 -0.292234 -0.256813 -0.228141 -0.444340 0.500996 0.237039 -0.339133 -0.439607 -0.353185 -0.320232 0.181454 0.288385 -0.219969 -0.858418 -0.675222 0.312069 0.220884 0.272158 0.271437 0.308646 0.229922 0.229845 0.316932 0.262290 0.213361 0.228785 0.228734 0.092553 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O N C C C C C C C C C C C 0.124355 -0.292234 -0.256813 -0.228141 -0.135694 0.500996 0.237039 -0.027063 -0.218723 -0.081027 -0.048795 0.181454 0.288385 0.239798 -0.279196 -0.004342 0.00000 2.99997066e-01 -2.30403154e+00 -6.95310336e-01 2.71614557e+02 -1.80409776e+00 1.43176757e+02 2.95225897e+00 4.02575842e+00 9.07452703e+01 -10.1931 -3.4893 -1.7261 -0.0013 -0.0006 0.0003 18.2126 34.7215 35.3203 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8909 34.7148 35.2351 59.4023 75.5990 82.6417 100.0566 119.9732 137.0718 162.4316 202.5416 242.5707 251.8383 263.8174 328.8012 334.8521 354.0444 404.6093 413.5045 480.3196 512.4350 541.9393 603.1348 630.3066 642.2426 679.7224 690.4574 724.5118 760.4905 782.9874 790.7767 798.4198 831.6417 839.4152 848.3722 888.2511 934.9965 969.5404 975.2019 1004.4188 1014.1436 1023.5785 1063.4645 1112.5086 1122.8969 1126.0986 1136.7143 1183.9965 1228.7676 1247.7259 1249.8287 1255.3528 1265.0213 1305.6917 1359.2005 1370.8060 1399.8985 1419.8177 1439.3178 1464.1381 1473.9353 1486.9802 1491.6228 1509.4147 1583.5694 1619.0904 1620.5764 1632.6722 2418.3136 2994.8914 3009.4782 3034.6244 3067.1670 3091.7370 3105.7476 3113.4923 3136.0811 3158.0468 3178.1569 3200.0681 3517.4615 4.9181 6.3801 4.0236 3.3729 3.4154 5.9834 3.0897 1.4720 3.9960 3.0881 4.9866 4.9353 1.3895 3.7066 5.2173 6.4399 3.6711 3.8711 2.9758 4.9798 3.1573 4.2036 7.2477 6.7959 1.2021 4.1574 6.1656 2.5573 4.2467 2.5675 2.9716 1.1045 3.6424 1.4319 4.5063 1.4800 6.4547 1.6526 1.3679 3.3414 1.3332 2.2744 4.7976 2.2154 1.3609 1.3336 1.4688 1.1538 2.1967 2.6320 1.1396 1.2094 2.1764 1.3931 1.4181 4.8742 1.2708 4.2467 1.1514 1.0405 1.0595 1.0985 1.9460 2.7684 6.0410 6.7477 7.5891 5.9908 1.0385 1.0357 1.0581 1.0632 1.1064 1.0985 1.1026 1.0904 1.1020 1.0911 1.0944 1.0951 1.0763 0.0009 0.0045 0.0029 0.0070 0.0115 0.0241 0.0182 0.0125 0.0442 0.0480 0.1205 0.1711 0.0519 0.1520 0.3323 0.4254 0.2711 0.3734 0.2998 0.6769 0.4885 0.7274 1.5534 1.5908 0.2921 1.1317 1.7318 0.7909 1.4471 0.9274 1.0948 0.4149 1.4843 0.5944 1.9109 0.6880 3.3247 0.9153 0.7664 1.9861 0.8078 1.4040 3.1968 1.6155 1.0110 0.9964 1.1182 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