Gaussian 09 GINC-KIMIK2064 CBGUSER 000282815 EM64L-G09RevD.01 26-Mar-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 206.22109999999992 0 1 AuxInfo=1/0/N:12,11,13,8,7,9,6,10,5,3,4,1,2/CRV:1.3,2.3,3.3,6.3,8.3,11.1/rA:24SSOO1NCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s6;s1;s2s8;s3s4s6;s9;s11;s2s12;s6;s7;s7;s8;s8;s5;s5;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9284.inp" -scrdir="/scratch/" chk=000282815.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 000282815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 11 11 12 12 13 7 8 9 13 10 24 10 6 19 20 7 10 14 15 16 9 17 18 11 12 21 13 22 23 1.8139 1.8302 1.7538 1.7399 1.3757 0.9946 1.2057 1.4919 1.0181 1.0147 1.5275 1.5323 1.1271 1.1078 1.1097 1.4658 1.1167 1.1101 1.3649 1.4453 1.0818 1.3603 1.082 1.0756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 10 6 6 19 5 5 5 7 7 10 1 1 1 6 6 15 1 1 1 9 9 17 2 2 8 3 3 4 9 9 12 11 11 13 2 2 12 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 13 24 19 20 20 7 10 14 10 14 14 6 15 16 15 16 16 9 17 18 17 18 18 8 11 11 4 6 6 12 21 21 13 22 22 12 23 23 103.8028 92.9935 112.9483 110.6174 111.4319 108.0668 110.698 104.6038 113.0318 109.9897 110.3995 107.9078 108.4425 107.6403 111.9138 111.3879 111.1397 106.2795 104.8544 110.3375 109.9662 113.6609 111.8667 106.1993 120.3781 109.7227 129.8984 120.2058 108.6125 131.1806 113.4077 124.9317 121.6603 113.6914 121.318 124.9906 110.184 121.1841 128.6319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 13 13 9 9 24 24 19 19 19 20 20 20 5 5 5 10 10 10 14 14 14 5 5 7 7 14 14 1 1 17 17 18 18 2 2 8 8 9 9 21 21 11 11 22 22 1 1 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 7 7 7 8 8 8 9 9 13 13 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 6 15 16 9 17 18 8 11 12 23 4 6 7 10 14 7 10 14 1 15 16 1 15 16 1 15 16 3 4 3 4 3 4 2 11 2 11 2 11 12 21 12 21 13 22 13 22 2 23 2 23 -104.3443 135.0295 18.6071 173.4295 50.6703 -66.1512 -179.5573 0.1488 -0.2378 179.7796 1.5068 -178.8354 163.559 -78.0111 39.121 43.3178 161.7477 -81.1203 -176.8183 -58.5448 59.7634 68.0784 -173.6481 -55.3399 -50.8929 67.3805 -174.3112 80.0318 -100.3611 -161.058 18.549 -40.571 139.036 -111.0967 69.2639 9.4856 -170.1537 129.7531 -49.8863 -0.0261 179.7687 179.6434 -0.5618 -0.1589 179.885 -179.9613 0.0826 0.265 -179.7541 -179.7808 0.2001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 5886 NPrTT= 28745 LenC2= 5261 LenP2D= 16868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.16D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00155 0.00248 0.00428 0.00783 0.01130 0.01558 0.01841 0.01917 0.02020 0.02136 0.02287 0.03700 0.04033 0.04370 0.04753 0.04929 0.05531 0.06184 0.06397 0.06782 0.07379 0.11169 0.11640 0.13388 0.13979 0.14423 0.15562 0.16000 0.16031 0.16080 0.16450 0.17127 0.18348 0.20193 0.21689 0.22323 0.22722 0.24044 0.24181 0.25058 0.25584 0.26078 0.28509 0.29591 0.29864 0.30440 0.30971 0.31784 0.32578 0.32621 0.32833 0.33469 0.35671 0.35772 0.36094 0.36679 0.38645 0.41186 0.44092 0.45187 0.48668 0.48775 0.49062 0.52019 0.98246 RFO step: Lambda=-7.77973972D-08. 1 2 3 0.00183596 0.00000250 0.00000000 0.00000191 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.58116 3.65004 3.42802 3.38752 2.64831 1.88139 2.35802 2.80036 1.93661 1.93569 2.91020 2.89424 2.10901 2.08544 2.08201 2.81409 2.08113 2.08248 2.62732 2.72602 2.06625 2.61890 2.06479 2.05714 1.75254 1.57914 1.91308 1.98484 1.98124 1.97172 1.91727 1.86237 1.98680 1.94291 1.89316 1.86125 1.96234 1.85437 1.90300 1.91124 1.93403 1.89621 1.93095 1.83555 1.86967 1.97694 1.92164 1.92456 2.11002 1.92497 2.24814 2.12682 1.91877 2.23729 1.99414 2.13227 2.15677 1.97670 2.15857 2.14791 1.94978 2.07922 2.25419 -1.87771 2.31501 0.27431 2.88108 0.74045 -1.30735 3.13869 0.00707 -0.00392 3.13751 0.00836 -3.10882 -3.05040 -0.94215 1.10606 0.94631 3.05456 -1.18041 -2.90253 -0.84541 1.24609 1.32172 -2.90435 -0.81286 -0.72088 1.33623 -2.85546 1.10717 -2.00804 -3.08423 0.08375 -1.02231 2.14567 -1.38280 1.74679 0.67312 -2.48048 2.83705 -0.31654 -0.00861 3.13178 -3.13923 0.00117 0.00585 -3.13514 -3.13452 0.00767 -0.00013 -3.14154 3.14087 -0.00054 -0.00005 0.00010 -0.00001 -0.00005 0.00002 0.00001 -0.00004 -0.00005 0.00000 0.00000 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00008 0.00001 -0.00002 -0.00003 -0.00006 -0.00003 0.00000 -0.00013 -0.00003 -0.00002 -0.00012 0.00012 -0.00007 0.00002 0.00003 0.00001 0.00003 0.00000 0.00002 0.00006 0.00001 0.00003 0.00001 0.00002 -0.00002 0.00003 0.00007 0.00002 0.00017 0.00014 0.00004 -0.00023 0.00003 -0.00016 0.00008 0.00024 -0.00020 -0.00007 0.00001 0.00017 0.00004 0.00006 -0.00001 0.00007 0.00008 -0.00006 0.00002 -0.00009 -0.00003 -0.00001 0.00004 0.00019 -0.00014 -0.00006 -0.00001 0.00009 -0.00008 0.00000 -0.00009 0.00009 -0.00002 0.00001 0.00001 -0.00049 -0.00054 -0.00058 -0.00063 -0.00059 -0.00056 0.00001 -0.00002 -0.00019 -0.00004 -0.00010 0.00036 -0.00142 -0.00173 -0.00157 -0.00181 -0.00212 -0.00196 -0.00096 -0.00106 -0.00086 -0.00060 -0.00070 -0.00049 -0.00085 -0.00095 -0.00074 0.00166 0.00215 0.00147 0.00196 0.00162 0.00211 0.00049 0.00053 0.00053 0.00058 0.00039 0.00043 0.00023 0.00009 0.00019 0.00005 -0.00038 -0.00017 -0.00024 -0.00003 0.00035 0.00018 0.00014 -0.00003 -0.00008 0.00024 -0.00001 -0.00007 0.00000 0.00005 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00011 -0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00005 -0.00003 0.00005 0.00025 0.00017 -0.00001 0.00009 -0.00013 0.00004 -0.00010 0.00008 0.00000 -0.00001 0.00015 -0.00002 0.00003 -0.00016 0.00002 0.00005 -0.00015 -0.00013 0.00011 -0.00005 0.00015 0.00009 0.00001 -0.00010 -0.00005 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00005 0.00008 -0.00013 -0.00012 -0.00025 -0.00035 0.00108 0.00101 0.00097 0.00024 -0.00001 0.00006 0.00010 0.00016 0.00026 -0.00147 -0.00161 -0.00168 -0.00186 -0.00200 -0.00207 -0.00102 -0.00083 -0.00087 -0.00086 -0.00067 -0.00071 -0.00085 -0.00066 -0.00071 0.00148 0.00159 0.00145 0.00156 0.00150 0.00161 0.00075 0.00105 0.00066 0.00096 0.00090 0.00120 -0.00004 0.00002 -0.00032 -0.00025 0.00009 -0.00006 0.00002 -0.00013 -0.00009 -0.00014 0.00006 0.00001 -0.00001 0.00025 -0.00003 -0.00010 -0.00006 0.00001 -0.00002 -0.00012 -0.00004 -0.00003 -0.00011 0.00024 -0.00010 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00001 0.00011 0.00027 0.00033 0.00014 0.00012 -0.00036 0.00007 -0.00026 0.00016 0.00024 -0.00022 0.00008 -0.00001 0.00020 -0.00012 0.00009 0.00004 -0.00008 -0.00005 0.00005 -0.00002 0.00006 0.00006 0.00001 -0.00006 0.00014 -0.00010 -0.00005 -0.00001 0.00010 -0.00009 -0.00003 -0.00010 0.00013 0.00003 0.00009 -0.00012 -0.00062 -0.00079 -0.00093 0.00045 0.00042 0.00041 0.00026 -0.00003 -0.00013 0.00006 0.00006 0.00062 -0.00289 -0.00335 -0.00325 -0.00367 -0.00413 -0.00403 -0.00198 -0.00189 -0.00173 -0.00146 -0.00137 -0.00121 -0.00170 -0.00161 -0.00145 0.00314 0.00374 0.00292 0.00353 0.00312 0.00372 0.00124 0.00158 0.00120 0.00154 0.00129 0.00164 0.00018 0.00011 -0.00013 -0.00020 -0.00029 -0.00023 -0.00022 -0.00016 0.00026 0.00004 0.00020 -0.00002 3.58115 3.65029 3.42799 3.38742 2.64826 1.88140 2.35800 2.80024 1.93657 1.93566 2.91009 2.89447 2.10891 2.08548 2.08202 2.81408 2.08114 2.08247 2.62732 2.72606 2.06626 2.61892 2.06479 2.05714 1.75248 1.57915 1.91319 1.98511 1.98157 1.97186 1.91740 1.86201 1.98687 1.94266 1.89332 1.86149 1.96213 1.85445 1.90299 1.91144 1.93391 1.89630 1.93099 1.83547 1.86962 1.97699 1.92162 1.92462 2.11008 1.92498 2.24808 2.12696 1.91867 2.23724 1.99413 2.13238 2.15668 1.97667 2.15847 2.14805 1.94981 2.07931 2.25407 -1.87833 2.31423 0.27339 2.88153 0.74087 -1.30693 3.13895 0.00704 -0.00406 3.13757 0.00842 -3.10820 -3.05329 -0.94550 1.10281 0.94264 3.05044 -1.18444 -2.90451 -0.84730 1.24436 1.32026 -2.90572 -0.81406 -0.72258 1.33463 -2.85690 1.11031 -2.00429 -3.08130 0.08727 -1.01919 2.14939 -1.38156 1.74837 0.67431 -2.47894 2.83835 -0.31490 -0.00843 3.13189 -3.13936 0.00097 0.00556 -3.13537 -3.13474 0.00751 0.00013 -3.14150 3.14107 -0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000018 0.009938 0.001836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.703143e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 11 11 12 12 13 7 8 9 13 10 24 10 6 19 20 7 10 14 15 16 9 17 18 11 12 21 13 22 23 1.8951 1.9315 1.814 1.7926 1.4014 0.9956 1.2478 1.4819 1.0248 1.0243 1.54 1.5316 1.116 1.1036 1.1018 1.4892 1.1013 1.102 1.3903 1.4425 1.0934 1.3859 1.0926 1.0886 -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 = -0.0001|-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 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 7 9 10 6 6 19 5 5 5 7 7 10 1 1 1 6 6 15 1 1 1 9 9 17 2 2 8 3 3 4 9 9 12 11 11 13 2 2 12 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 13 24 19 20 20 7 10 14 10 14 14 6 15 16 15 16 16 9 17 18 17 18 18 8 11 11 4 6 6 12 21 21 13 22 22 12 23 23 100.4132 90.4783 109.6112 113.7228 113.5166 112.9713 109.8515 106.706 113.8351 111.3207 108.4701 106.642 112.4339 106.2474 109.0337 109.506 110.8118 108.645 110.6352 105.1691 107.1242 113.2704 110.102 110.2692 120.8954 110.2928 128.8088 121.8581 109.9374 128.1872 114.2561 122.1703 123.5737 113.2566 123.6772 123.0662 111.7141 119.1303 129.1555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 7 13 13 9 9 24 24 19 19 19 20 20 20 5 5 5 10 10 10 14 14 14 5 5 7 7 14 14 1 1 17 17 18 18 2 2 8 8 9 9 21 21 11 11 22 1 1 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 7 7 7 8 8 8 9 9 13 13 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 6 15 16 9 17 18 8 11 12 23 4 6 7 10 14 7 10 14 1 15 16 1 15 16 1 15 16 3 4 3 4 3 4 2 11 2 11 2 11 12 21 12 21 13 22 13 22 2 23 2 -107.585 132.6405 15.717 165.0739 42.4249 -74.9054 179.834 0.4052 -0.2248 179.7658 0.4791 -178.1221 -174.775 -53.9811 63.3726 54.2196 175.0135 -67.6328 -166.3025 -48.4386 71.3955 75.7288 -166.4072 -46.5732 -41.3035 76.5604 -163.6055 63.4363 -115.0521 -176.7133 4.7983 -58.5739 122.9377 -79.2287 100.0837 38.5668 -142.1209 162.5511 -18.1365 -0.4935 179.4378 -179.8644 0.0669 0.3354 -179.6303 -179.5948 0.4395 -0.0074 -179.9968 179.9585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.22109999999992 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0.05502 -0.03537 0.03444 0.00486 -0.04395 -0.00483 0.00557 0.01508 -0.04059 0.01109 -0.00398 0.00269 0.00145 0.01620 0.00167 0.10208 -0.01487 -0.00268 0.06627 0.04353 0.03477 0.01775 -0.07332 -0.10216 -0.06165 0.07550 -0.02745 -0.04386 -0.06139 -0.10860 0.02182 0.06551 -0.22236 0.10196 0.04287 0.00445 -0.05284 -0.19849 0.09413 0.09489 -0.21435 0.26210 0.02469 -0.53873 -0.05458 0.01189 -0.19062 -0.27449 -0.07601 0.06596 0.44689 -0.41604 -0.00820 0.18596 0.27144 0.03058 0.76457 0.13987 0.10746 0.23881 -0.12134 0.14292 0.21907 -0.10559 0.13859 -0.34125 -0.35955 -0.39534 0.00295 0.00292 -0.00059 -0.00015 0.00483 -0.01030 -0.00565 0.00374 -0.00139 -0.01400 0.00033 0.00056 -0.00024 0.00072 0.00054 -0.00096 0.00129 -0.02377 0.01359 0.00123 0.00009 0.00000 0.00004 0.00036 -0.00009 -0.00017 -0.00033 0.00167 0.00002 0.00045 0.00014 -0.00001 0.00001 -0.00002 0.00002 0.00059 0.00007 0.00008 0.00007 -0.00023 0.00009 0.00011 0.01025 -0.00304 -0.01033 0.00006 -0.00535 0.01183 -0.00119 0.03666 -0.04407 -0.05666 -0.07377 -0.00004 0.00076 0.02378 0.00796 -0.01008 0.01566 -0.03811 0.00709 0.00420 0.00558 0.01252 -0.00650 -0.02364 0.03639 0.11379 0.00397 -0.02305 0.00295 -0.00346 0.00282 -0.01433 0.00085 -0.00886 -0.04509 -0.01697 -0.03971 0.01352 0.11961 -0.00723 0.64958 1.10819 0.42110 -0.20691 -0.14756 -0.12026 0.12417 -0.13419 -0.15898 0.18688 -0.39197 0.22056 -0.37997 0.30879 -0.02498 -0.55658 -0.07717 0.23174 0.27962 -0.39353 0.21270 0.05671 -0.16543 -0.02075 -0.00623 0.06254 -0.12967 -0.00812 -0.01824 0.11413 0.53173 -0.06267 -0.10847 0.33581 0.04658 -0.08492 -0.08516 0.22918 -0.06759 0.14411 -0.28468 -0.19168 0.05660 -0.10279 0.11920 0.15563 0.11712 -0.23550 0.00622 0.06305 -0.02303 0.04946 0.01387 0.19523 -0.23027 0.28962 0.02827 -0.17621 0.44174 -0.56824 0.10687 1.65925 -0.11198 0.20571 0.45908 0.72343 -0.04115 -0.20008 -0.67928 0.07667 0.14771 -0.41048 -0.05291 0.06205 -0.04211 -0.21520 0.33941 0.57427 -0.04359 0.06338 -0.31581 -0.11480 0.08126 -0.21134 0.29025 0.39092 -0.00924 -0.00615 -0.01388 -0.00825 -0.01029 0.01574 0.02897 -0.03316 -0.00166 -0.01057 0.00468 -0.06775 0.02497 -0.03855 -0.02067 -0.00146 0.01467 -0.00135 0.00187 -0.00848 -0.00336 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74104 1.22736 0.97755 1.00836 1.07199 0.85601 1.79166 1.80958 1.79535 0.21207 0.20917 0.21174 0.61277 0.84322 0.65712 0.38916 0.84741 0.51043 0.74103 1.22737 0.97731 1.00760 1.09167 0.84156 1.79632 1.79710 1.80412 0.21039 0.21036 0.20953 0.68308 0.69228 0.77879 0.44684 0.46822 0.73597 1.13231 0.85944 0.95031 0.87651 1.24191 1.02112 1.20459 0.47790 0.23048 0.42546 1.13243 0.85924 0.97179 0.83429 1.05780 1.27914 1.08204 0.31580 0.44218 0.24304 1.15939 0.83101 0.84133 0.80296 0.89813 0.95752 1.20408 0.16867 0.16469 0.54523 1.17440 0.81408 0.73580 0.57198 0.80321 0.87861 0.90212 0.01989 0.08868 0.17332 1.17424 0.81422 0.71207 0.80196 0.83568 0.89347 0.95593 0.12248 0.17485 0.27997 1.17420 0.81413 0.70900 0.86392 0.88175 0.95135 0.86648 0.11377 0.29070 0.13227 1.17432 0.81401 0.74761 0.53877 0.92386 0.83180 0.86678 -0.02275 -0.06021 0.21708 1.17465 0.81391 0.81601 0.19509 0.75171 0.82333 0.86887 0.12256 0.07059 0.10719 1.17435 0.81415 0.75250 0.48252 0.87383 0.92019 0.84154 0.02998 0.20174 0.17218 1.17439 0.81422 0.75911 0.42970 0.90944 0.87889 0.83909 0.15481 -0.01497 0.19164 1.17433 0.81420 0.75716 0.61655 0.84789 0.95419 0.84679 0.12635 0.18571 0.21972 0.50423 0.23779 0.50877 0.22173 0.50165 0.21176 0.49486 0.17916 0.50558 0.21564 0.50545 0.21156 0.50806 0.21616 0.51637 0.21468 0.51691 0.23615 0.51209 0.21406 0.47102 0.15211 -1.4249 0.3379 -1.2656 1.9355 -77.3474 -81.8983 -96.0298 -1.6330 4.3657 -5.1459 7.7444 3.1935 -10.9380 -1.6330 4.3657 -5.1459 -60.6930 -20.3342 17.1120 -27.3914 -13.8878 -39.1828 -24.3004 -2.5060 15.0183 17.3018 -3576.3689 -699.2728 -440.6171 137.1856 46.3408 224.0128 92.8085 32.3113 128.2106 -678.0530 -728.0234 -192.4706 -53.1514 -0.7436 93.3717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.22109999999992 AuxInfo=1/0/N:12,11,13,8,7,9,6,10,5,3,4,1,2/CRV:1.3,2.3,3.3,6.3,8.3,11.1/rA:24SSOO1NCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s6;s1;s2s8;s3s4s6;s9;s11;s2s12;s6;s7;s7;s8;s8;s5;s5;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.775827 0.000000 4.621341 5.707316 0.000000 3.499158 4.286301 2.316685 0.000000 4.172321 6.922473 2.830025 3.406273 0.000000 2.861882 5.487962 2.402806 2.503144 1.481885 0.000000 1.895068 5.160399 3.764200 2.900380 2.473372 1.540013 0.000000 1.931518 2.877920 5.112767 3.206702 5.162432 3.910066 2.940277 0.000000 2.824121 1.814028 5.976183 4.180361 6.447605 5.083441 4.274265 1.489151 0.000000 3.438674 4.911882 1.401426 1.247811 2.417956 1.531563 2.536230 3.818509 4.843352 0.000000 3.791543 2.640661 7.358069 5.540171 7.669720 6.330830 5.359291 2.597248 1.390320 6.207030 0.000000 4.891162 2.640511 8.106330 6.427735 8.765990 7.359028 6.558432 3.825312 2.379455 7.101619 1.442549 0.000000 4.982762 1.792601 7.491755 6.020184 8.569159 7.120991 6.598370 4.019227 2.560939 6.669508 2.362269 1.385864 0.000000 2.872363 5.423655 2.614295 3.181809 2.185906 1.116041 2.169377 4.264244 5.217333 2.137821 6.429292 7.329994 7.005991 0.000000 2.445278 6.062828 4.562747 3.965849 2.630104 2.173578 1.103565 3.738413 5.042553 3.475743 5.971553 7.217421 7.381812 2.609162 0.000000 2.483338 5.270685 4.032321 2.666639 2.831107 2.188876 1.101752 2.768139 4.238186 2.695889 5.302501 6.578708 6.693081 3.081271 1.791408 0.000000 2.461060 3.023065 4.353446 2.239953 4.713109 3.530044 2.871222 1.101287 2.173988 3.078163 3.426783 4.502235 4.449522 4.048394 3.854631 2.509207 0.000000 2.489707 3.795261 5.883663 3.883432 5.518619 4.448030 3.211393 1.102004 2.135419 4.517195 2.759935 4.156582 4.653813 4.935345 3.802297 2.804579 1.807794 0.000000 4.960128 7.382326 2.488623 3.714165 1.024812 2.113804 3.395247 5.914046 7.121289 2.619746 8.401271 9.415346 9.091051 2.561977 3.621338 3.742967 5.363831 6.366941 0.000000 4.389783 7.529946 3.793625 4.299884 1.024322 2.111059 2.686027 5.591040 6.903201 3.348456 8.032182 9.183172 9.093811 2.584122 2.400434 3.151015 5.307290 5.830369 1.708460 0.000000 4.037554 3.697208 7.955425 6.063717 7.911397 6.667260 5.497583 2.915258 2.178844 6.710233 1.093415 2.240765 3.391458 6.841250 5.957711 5.365840 3.851671 2.658272 8.728800 8.169116 0.000000 5.820583 3.695841 9.195485 7.502006 9.784314 8.387292 7.517723 4.795750 3.406012 8.179967 2.241172 1.092642 2.183314 8.343507 8.107740 7.528281 5.522779 4.982530 10.460512 10.158378 2.653111 0.000000 5.923411 2.509648 8.075711 6.766513 9.384737 7.926688 7.531912 5.049736 3.620655 7.391716 3.419224 2.238491 1.088591 7.736626 8.335761 7.666564 5.393018 5.727335 9.834378 9.944910 4.407063 2.670342 0.000000 5.220938 5.686274 0.995589 2.397319 3.709674 3.278625 4.499866 5.402775 6.144164 1.972760 7.533040 8.184345 7.469916 3.536774 5.387437 4.610739 4.526484 6.203745 3.336268 4.706644 8.200275 9.276092 7.979102 0.000000 1.3144173 0.2930296 0.2562336 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 28745 LenC2= 5196 LenP2D= 16556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.07D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1311.55481759865 -1311.54978579587 0.005031802779 -1311.84344885257 -0.293663056705 -1311.76895796738 0.074490885192 -1311.91040971671 -0.141451749323 -1311.91632358858 -0.005913871879 -1311.91680973326 -0.000486144675 -1311.91686508036 -0.000055347103 -1311.91687198935 -0.000006908987 -1311.91708767323 -0.000215683880 -1311.91708755353 0.000000119695 -1311.91708782223 -0.000000268694 -1311.91708800718 -0.000000184950 -1311.91708803573 -0.000000028555 -1311.91708803712 -0.000000001390 -1311.91708803730 -0.000000000181 -1311.91708803730 0.000000000005 -1311.91708803730 -0.000000000001 -1311.91708804 18 1.308236748228e+03 -5.088009858220e+03 1.472691987084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.60589366e-01 1.32925956e-01 -4.97924277e-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 16 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009395087 -0.002219185 -0.030274034 -0.020608645 -0.029302625 0.024147115 -0.017464613 -0.019972890 -0.012585358 0.037428453 0.018954364 0.055901535 0.003529938 -0.004270313 -0.003112258 -0.009454152 0.002360858 0.002151092 -0.019247747 0.013350877 0.005884944 -0.006041148 0.008328375 0.030429783 0.003864509 0.001696649 0.009138064 -0.023615295 -0.011698861 -0.047555338 0.022291155 0.002231235 -0.012117072 0.002831366 0.025652747 -0.013943632 0.007977635 -0.010382488 0.000220356 0.002217404 0.005242226 0.008271967 -0.001731510 -0.003108356 -0.000138583 0.000894308 -0.004792762 -0.002019063 0.004610898 0.002414863 -0.008600525 0.000725185 -0.001844796 -0.003656731 -0.007162627 -0.008648775 0.003100654 -0.000609067 0.013567151 -0.003019059 -0.002340387 0.007229215 -0.002167328 0.007233023 -0.000996392 -0.003152799 0.003809061 -0.007524855 0.001517051 0.001467168 0.003733737 0.001579221 0.055901535 0.014871445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1311.93742254210 -1311.93748019714 -0.000057655038 -1311.93747976172 0.000000435420 -1311.93763989474 -0.000160133016 -1311.93763804570 0.000001849036 -1311.93764040182 -0.000002356122 -1311.93764036925 0.000000032570 -1311.93764040832 -0.000000039066 -1311.93764040923 -0.000000000914 -1311.93764040938 -0.000000000148 -1311.93764040937 0.000000000008 -1311.93764040939 -0.000000000020 -1311.93764041 12 1.307363056639e+03 -5.035287963035e+03 1.446922568330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 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 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 -88.110321 -88.071064 -18.823435 -18.781668 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57.404575 57.403541 57.402414 57.383407 57.387418 57.385750 80.072899 105.854906 105.841925 495.156830 495.257637 1.307363056639D+03 PT2014.700S 2018-03-26T11:19:51.000+02:00 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 S S O O N C C C C C C C C H H H H H H H H H H H 0.228022 0.280457 -0.420015 -0.217753 -0.573023 -0.162103 -0.764860 -0.797588 -0.031279 0.256105 -0.262980 -0.136327 -0.542886 0.257976 0.269500 0.286592 0.325983 0.278788 0.282998 0.275781 0.268947 0.246941 0.273852 0.376873 0.00000 -10.04935 -9.96123 -9.93609 -9.92897 -9.92820 -9.92531 -9.90839 -9.90735 -7.71191 -7.67146 -5.73373 -5.72897 -5.72367 -5.69509 -5.69033 -5.68015 -1.03025 -0.95034 -0.82560 -0.80190 -0.72825 -0.69345 -0.66672 -0.65033 -0.61617 -0.56941 -0.52674 -0.50410 -0.48124 -0.47199 -0.44824 -0.44590 -0.44448 -0.42024 -0.39235 -0.38458 -0.37289 -0.36999 -0.35739 -0.35181 -0.34474 -0.33488 -0.32651 -0.31461 -0.29965 -0.28920 -0.27024 -0.24961 -0.22259 -0.20213 -0.19393 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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 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 -88.11032 -88.07106 -18.82344 -18.78167 -13.99087 -10.04935 -9.96123 -9.93609 -9.92897 -9.92820 -9.92531 -9.90839 -9.90735 -7.71191 -7.67146 -5.73373 -5.72897 -5.72367 -5.69509 -5.69033 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0.04521 0.03482 0.00575 0.03992 -0.28640 -0.20021 -0.03224 0.04529 0.01696 -0.44487 0.59794 0.55104 1.26800 -0.24329 0.80105 -0.35225 -0.78593 0.20429 0.11931 -0.45803 0.50056 0.03715 -0.59687 -0.02969 -0.05033 0.30531 0.36932 -0.14559 0.48174 -0.05236 -0.11388 -0.40146 -0.08900 -0.12704 -0.26069 0.22773 0.35201 0.00033 -0.00365 -0.01095 0.00781 0.02245 0.01017 -0.05409 0.02548 -0.00205 -0.00857 0.00153 -0.07479 -0.01973 -0.04419 -0.01731 -0.00108 0.00567 -0.00678 0.00114 -0.01139 0.00347 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74107 1.22731 0.97820 1.00845 1.07289 0.87967 1.78911 1.81062 1.79450 0.21277 0.20952 0.21236 0.57515 0.84946 0.63858 0.37600 0.91985 0.54868 0.74106 1.22732 0.97806 1.00725 1.09355 0.86390 1.79493 1.79470 1.80579 0.21066 0.21085 0.20970 0.66374 0.65922 0.79339 0.43704 0.44044 0.83000 1.13236 0.85938 0.95313 0.89224 1.20170 1.06785 1.17672 0.44134 0.29812 0.40266 1.13253 0.85917 0.97575 0.85761 1.06464 1.22776 1.08670 0.29946 0.43670 0.29717 1.15929 0.83120 0.82851 0.79334 0.89815 1.01138 1.16888 0.17894 0.26170 0.48759 1.17438 0.81411 0.73683 0.55587 0.80905 0.87651 0.90440 0.00149 0.07813 0.15162 1.17434 0.81420 0.71543 0.79570 0.81286 0.88550 0.94177 0.13259 0.17880 0.25240 1.17430 0.81413 0.71047 0.88136 0.87395 0.94007 0.83853 0.14311 0.25209 0.16249 1.17445 0.81404 0.74937 0.54094 0.92528 0.79987 0.83753 -0.06237 -0.10294 0.28567 1.17473 0.81391 0.81746 0.22683 0.76463 0.79510 0.84463 0.09937 0.09554 0.12543 1.17440 0.81418 0.75484 0.49241 0.88615 0.93444 0.79285 0.01835 0.17093 0.22854 1.17441 0.81426 0.75914 0.44341 0.92963 0.88636 0.79450 0.13607 -0.05342 0.24028 1.17444 0.81421 0.75643 0.63503 0.81303 0.95967 0.82043 0.08322 0.15862 0.30117 0.50890 0.24016 0.51057 0.23222 0.50592 0.21241 0.50034 0.17173 0.50920 0.21907 0.49570 0.20300 0.50034 0.21961 0.51165 0.23488 0.51137 0.24535 0.50759 0.23059 0.47098 0.14675 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 S S O O N C C C C C C C C H H H H H H H H H H H 0.155799 0.238395 -0.425498 -0.237492 -0.618975 -0.102382 -0.703597 -0.790486 0.038157 0.242361 -0.267086 -0.124641 -0.516251 0.250946 0.257214 0.281678 0.327937 0.271738 0.301298 0.280049 0.253468 0.243277 0.261822 0.382270 0.00000 -6.63192722e-01 6.13709678e-03 -8.54347399e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6857 0.0156 -0.2172 1.6997 -72.4491 -83.2894 -96.8752 1.2605 2.5316 -3.8503 11.7555 0.9151 -12.6706 1.2605 2.5316 -3.8503 -50.2357 -17.9704 58.5111 -14.4804 -10.7124 -11.9059 -37.1305 -6.7359 25.3895 25.9309 -3728.4825 -745.9691 -430.5347 163.3926 82.4034 207.4942 84.2483 99.6245 105.3177 -739.6045 -789.9109 -196.2060 -53.8573 12.3286 85.0607 0 -1311.9376404 4.234E-9 4.174E-5 8.7399201,0.6803833,-9.4203034,0.9371214,1.8821785,-2.8626372 C01 [X(C8H11N1O2S2)] -0.6631927 0.0061371 -0.0854347 @ -0.000105418 0.000019391 -0.000059125 0.000062616 0.000019935 -0.000014075 -0.000019260 -0.000013131 -0.000024228 -0.000029586 0.000005979 -0.000033877 0.000064439 -0.000062680 -0.000009982 -0.000076804 0.000081747 -0.000038726 0.000111427 -0.000032455 -0.000034949 0.000084731 0.000004199 0.000149280 -0.000014873 -0.000042448 -0.000050167 0.000060268 -0.000018092 0.000070730 -0.000008345 0.000016255 0.000054959 0.000027908 -0.000017633 -0.000026407 -0.000101723 -0.000020097 0.000041904 -0.000017112 -0.000009268 0.000014999 -0.000009724 0.000010021 0.000002836 -0.000021112 0.000003515 0.000012701 -0.000013129 0.000001858 -0.000016463 -0.000003774 0.000001756 -0.000029755 -0.000016478 0.000017845 -0.000015964 -0.000004719 0.000007993 0.000007803 0.000008892 -0.000003332 0.000006315 -0.000007221 0.000013009 -0.000003265 0.000025391 0.000018492 -0.000005513 0.000003605 -0.000002861 0.000000968 206.22109999999992 AuxInfo=1/0/N:12,11,13,8,7,9,6,10,5,3,4,1,2/CRV:1.3,2.3,3.3,6.3,8.3,11.1/rA:24SSOO1NCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s6;s1;s2s8;s3s4s6;s9;s11;s2s12;s6;s7;s7;s8;s8;s5;s5;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000282815 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H11NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.22109999999992 0 1 AuxInfo=1/0/N:12,11,13,8,7,9,6,10,5,3,4,1,2/CRV:1.3,2.3,3.3,6.3,8.3,11.1/rA:24SSOO1NCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s6;s1;s2s8;s3s4s6;s9;s11;s2s12;s6;s7;s7;s8;s8;s5;s5;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10180.inp" -scrdir="/scratch/" chk=000282815-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 000282815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000285 0.000069 0.114419 0.034863 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.261103e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 969.0647199714 168 380 168 57 57 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 24 24 24 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 0 206.22109999999992 AuxInfo=1/0/N:12,11,13,8,7,9,6,10,5,3,4,1,2/CRV:1.3,2.3,3.3,6.3,8.3,11.1/rA:24SSOO1NCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s6;s1;s2s8;s3s4s6;s9;s11;s2s12;s6;s7;s7;s8;s8;s5;s5;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.775827 0.000000 4.621341 5.707316 0.000000 3.499157 4.286301 2.316685 0.000000 4.172321 6.922472 2.830025 3.406273 0.000000 2.861882 5.487962 2.402805 2.503144 1.481885 0.000000 1.895068 5.160398 3.764200 2.900380 2.473372 1.540013 0.000000 1.931518 2.877919 5.112766 3.206701 5.162431 3.910066 2.940276 0.000000 2.824122 1.814028 5.976183 4.180361 6.447605 5.083441 4.274265 1.489151 0.000000 3.438674 4.911882 1.401426 1.247811 2.417956 1.531563 2.536230 3.818509 4.843352 0.000000 3.791543 2.640661 7.358068 5.540171 7.669719 6.330830 5.359291 2.597248 1.390320 6.207030 0.000000 4.891163 2.640511 8.106330 6.427734 8.765990 7.359028 6.558431 3.825312 2.379454 7.101618 1.442549 0.000000 4.982763 1.792601 7.491755 6.020184 8.569160 7.120992 6.598369 4.019227 2.560939 6.669508 2.362269 1.385864 0.000000 2.872362 5.423654 2.614295 3.181809 2.185906 1.116040 2.169377 4.264243 5.217332 2.137821 6.429291 7.329993 7.005990 0.000000 2.445279 6.062828 4.562747 3.965849 2.630103 2.173579 1.103566 3.738414 5.042553 3.475743 5.971553 7.217422 7.381813 2.609161 0.000000 2.483338 5.270685 4.032321 2.666639 2.831106 2.188876 1.101752 2.768139 4.238187 2.695889 5.302502 6.578708 6.693082 3.081271 1.791408 0.000000 2.461060 3.023064 4.353446 2.239953 4.713109 3.530044 2.871222 1.101287 2.173988 3.078163 3.426783 4.502234 4.449522 4.048393 3.854632 2.509207 0.000000 2.489708 3.795261 5.883662 3.883431 5.518618 4.448030 3.211393 1.102004 2.135419 4.517195 2.759935 4.156582 4.653814 4.935344 3.802297 2.804578 1.807794 0.000000 4.960127 7.382326 2.488623 3.714165 1.024812 2.113803 3.395247 5.914046 7.121288 2.619746 8.401271 9.415345 9.091051 2.561976 3.621338 3.742967 5.363831 6.366941 0.000000 4.389783 7.529945 3.793625 4.299884 1.024322 2.111059 2.686027 5.591040 6.903200 3.348456 8.032182 9.183172 9.093811 2.584122 2.400433 3.151015 5.307290 5.830368 1.708460 0.000000 4.037554 3.697209 7.955425 6.063716 7.911396 6.667260 5.497583 2.915258 2.178845 6.710233 1.093415 2.240765 3.391458 6.841249 5.957711 5.365841 3.851670 2.658272 8.728800 8.169115 0.000000 5.820583 3.695841 9.195485 7.502005 9.784314 8.387292 7.517723 4.795750 3.406012 8.179966 2.241171 1.092642 2.183313 8.343506 8.107740 7.528281 5.522779 4.982530 10.460511 10.158378 2.653111 0.000000 5.923412 2.509649 8.075712 6.766513 9.384737 7.926689 7.531912 5.049736 3.620656 7.391716 3.419224 2.238491 1.088592 7.736626 8.335762 7.666565 5.393018 5.727336 9.834378 9.944911 4.407063 2.670342 0.000000 5.220937 5.686274 0.995589 2.397319 3.709674 3.278624 4.499866 5.402774 6.144163 1.972760 7.533039 8.184345 7.469916 3.536773 5.387437 4.610739 4.526484 6.203744 3.336267 4.706644 8.200275 9.276092 7.979103 0.000000 C8H11NO2S2 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 0 206.22109999999992 AuxInfo=1/0/N:12,11,13,8,7,9,6,10,5,3,4,1,2/CRV:1.3,2.3,3.3,6.3,8.3,11.1/rA:24SSOO1NCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s6;s1;s2s8;s3s4s6;s9;s11;s2s12;s6;s7;s7;s8;s8;s5;s5;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3144174 0.2930296 0.2562336 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= 5886 NPrTT= 28745 LenC2= 5196 LenP2D= 16556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.07D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1311.57706032439 -1311.51691354151 0.060146782886 -1311.83928830757 -0.322374766066 -1311.65110055514 0.188187752432 -1311.90587219570 -0.254771640555 -1311.93519092398 -0.029318728286 -1311.93732877770 -0.002137853721 -1311.93745232038 -0.000123542682 -1311.93747313530 -0.000020814918 -1311.93747558746 -0.000002452162 -1311.93756606126 -0.000090473800 -1311.93756621226 -0.000000150998 -1311.93756620342 0.000000008840 -1311.93756627815 -0.000000074723 -1311.93756629385 -0.000000015707 -1311.93756629462 -0.000000000771 -1311.93756629467 -0.000000000046 -1311.93756629468 -0.000000000008 -1311.93756629468 -0.000000000005 -1311.93756629 19 1.307363350245e+03 -5.035288699804e+03 1.446923063293e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 402653184 MDV= 301777317 LenX= 301777317 LenY= 301748652 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190878. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.44D-15 1.33D-09 XBig12= 3.21D+02 9.92D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.44D-15 1.33D-09 XBig12= 9.72D+01 2.16D+00. 72 vectors produced by pass 2 Test12= 8.44D-15 1.33D-09 XBig12= 6.11D-01 8.20D-02. 72 vectors produced by pass 3 Test12= 8.44D-15 1.33D-09 XBig12= 2.56D-04 1.59D-03. 53 vectors produced by pass 4 Test12= 8.44D-15 1.33D-09 XBig12= 3.99D-08 1.94D-05. 9 vectors produced by pass 5 Test12= 8.44D-15 1.33D-09 XBig12= 3.26D-12 1.81D-07. 2 vectors produced by pass 6 Test12= 8.44D-15 1.33D-09 XBig12= 5.98D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 352 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.147 -4.769 123.239 -2.095 -9.920 84.243 324.290 -0.706 234.798 -10.026 -31.142 163.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT846.300S 2018-03-26T11:23:31.000+02:00 -88.11033 -88.07101 -18.82344 -18.78166 -13.99086 -10.04934 -9.96123 -9.93611 -9.92896 -9.92819 -9.92532 -9.90840 -9.90736 -7.71192 -7.67142 -5.73374 -5.72898 -5.72368 -5.69505 -5.69029 -5.68010 -1.03025 -0.95034 -0.82559 -0.80190 -0.72824 -0.69345 -0.66673 -0.65033 -0.61617 -0.56941 -0.52674 -0.50410 -0.48124 -0.47199 -0.44824 -0.44590 -0.44447 -0.42023 -0.39235 -0.38458 -0.37289 -0.36999 -0.35739 -0.35181 -0.34474 -0.33488 -0.32651 -0.31461 -0.29966 -0.28920 -0.27022 -0.24960 -0.22259 -0.20213 -0.19392 -0.18499 -0.06638 -0.05510 0.00301 0.00794 0.01388 0.02755 0.04612 0.05501 0.08346 0.09448 0.11565 0.11921 0.12470 0.13036 0.13716 0.14848 0.15707 0.16802 0.17894 0.19387 0.19982 0.20029 0.22356 0.23497 0.25283 0.26082 0.27572 0.27970 0.29831 0.29923 0.30212 0.32385 0.34312 0.34977 0.35830 0.36714 0.37732 0.38420 0.38851 0.39964 0.40311 0.42046 0.42334 0.43465 0.44984 0.46565 0.47732 0.48641 0.49598 0.51201 0.52459 0.55261 0.57842 0.59370 0.60073 0.61540 0.61863 0.64361 0.64762 0.65939 0.67041 0.71824 0.72874 0.75906 0.78208 0.81098 0.82291 0.85893 0.86500 0.87641 0.88848 0.89685 0.92304 0.94207 0.96244 0.96976 0.99691 1.05204 1.07554 1.11907 1.13555 1.14547 1.20911 1.24462 1.26532 1.31606 1.36097 1.41298 1.56730 1.69818 5.08972 5.12084 5.16285 5.17399 5.21395 5.27958 7.39076 7.43583 22.34571 22.36665 22.46790 22.54143 22.58547 22.62413 22.66800 22.73040 31.45837 41.43892 41.52352 191.62844 191.69008 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 S S O O N C C C C C C C C H H H H H H H H H H H 0.155896 0.238477 -0.425478 -0.237501 -0.619045 -0.102264 -0.703704 -0.790421 0.037942 0.242299 -0.267022 -0.124636 -0.516266 0.250952 0.257234 0.281670 0.327910 0.271749 0.301287 0.280050 0.253471 0.243281 0.261823 0.382293 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O O N C C C C C C C C 0.155896 0.238477 -0.043185 -0.237501 -0.037708 0.148689 -0.164799 -0.190762 0.037942 0.242299 -0.013551 0.118646 -0.254443 0.00000 6.56352674e-01 8.79200553e-03 -1.26896737e-01 1.92147188e+02 -4.76915674e+00 1.23238898e+02 -2.09484263e+00 -9.91977172e+00 8.42430970e+01 -11.1417 -5.6285 0.0014 0.0033 0.0034 3.8486 14.9908 24.1335 36.5161 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9590 23.9110 36.4213 50.1351 91.8516 108.7710 147.8086 193.4912 237.8699 251.3793 258.1846 291.6643 304.4132 382.8546 464.7128 467.6876 542.4389 557.2252 573.9225 582.3090 619.7834 636.7444 657.9478 687.0660 698.5138 703.8194 734.2911 764.9019 821.9683 834.0705 897.1273 907.9844 918.3080 993.2260 1035.5609 1051.2078 1078.2419 1087.7290 1112.4361 1153.9056 1196.4576 1210.2542 1237.6622 1242.1423 1252.6565 1263.2340 1305.2785 1344.4062 1391.6278 1430.8020 1464.0255 1474.0004 1553.2333 1628.3029 1673.7443 2900.6385 3029.0573 3030.3906 3107.2285 3108.5106 3165.7414 3184.6947 3236.5047 3462.0331 3514.6064 3594.6184 7.4415 6.3066 5.4673 8.6520 6.6528 5.3342 7.1232 4.0253 1.2318 3.8303 4.2900 2.4526 2.7611 5.3998 5.0430 4.6026 3.5521 3.7182 6.3449 1.3283 4.9379 1.4643 4.4799 3.6722 1.2083 6.1471 4.3311 2.7616 4.2868 1.3375 1.5199 1.4477 1.9114 3.1446 1.7090 2.3004 1.2333 2.4870 1.2191 1.1339 2.1461 1.4565 1.3124 1.2083 1.1858 1.6634 1.3539 2.2477 1.9186 1.0961 1.1397 5.7959 6.0536 1.0952 8.8898 1.0811 1.0570 1.0594 1.1089 1.1052 1.0905 1.0971 1.1003 1.0446 1.0640 1.0985 0.0010 0.0021 0.0043 0.0128 0.0331 0.0372 0.0917 0.0888 0.0411 0.1426 0.1685 0.1229 0.1508 0.4663 0.6417 0.5932 0.6158 0.6802 1.2314 0.2654 1.1176 0.3498 1.1426 1.0213 0.3474 1.7941 1.3759 0.9520 1.7065 0.5482 0.7207 0.7032 0.9497 1.8277 1.0798 1.4977 0.8448 1.7337 0.8889 0.8895 1.8101 1.2570 1.1845 1.0985 1.0963 1.5639 1.3591 2.3936 2.1892 1.3221 1.4393 7.4193 8.6047 1.7108 14.6730 5.3591 5.7141 5.7322 6.3079 6.2920 6.4391 6.5558 6.7905 7.3767 7.7438 8.3632 0.1671 1.1729 2.4733 2.4749 2.2203 3.3908 2.0871 1.3850 43.8984 0.1663 4.4791 17.6964 1.0262 12.5266 11.3933 30.2996 11.6192 0.1212 10.6733 37.9340 2.8136 308.6194 30.4855 42.6662 117.6192 5.9363 9.9753 2.4080 8.8654 11.6676 2.4035 0.4630 9.4182 20.5754 40.7645 296.1915 5.8680 25.0296 3.4444 3.9168 3.2263 1.4825 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