Gaussian 09 GINC-KIMIK2030 CBGUSER 000283850 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 253.61859999999984 0 1 AuxInfo=1/0/N:14,15,12,13,8,9,16,10,11,1,7,6,4,5,3,2/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24ClSOO1O1O1NCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s2;;s2;s7;s3s8;s2;s3s6s7;s10;s10;s12;s13;s1s14s15;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18110.inp" -scrdir="/scratch/" chk=000283850.chk nprocshared=4 mem=7GB #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 000283850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 R25 1 2 2 2 2 3 3 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 4 5 7 10 9 11 11 8 11 9 17 18 19 20 12 13 14 21 15 22 16 23 16 24 1.7217 1.4349 1.4473 1.7497 1.7155 1.4666 1.386 1.2046 1.4902 1.4106 1.5422 1.112 1.1118 1.1019 1.1016 1.4029 1.4009 1.3946 1.0981 1.3982 1.1009 1.4 1.0904 1.3961 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 9 2 2 8 7 7 7 9 9 17 3 3 3 8 8 19 2 2 12 3 3 6 10 10 14 10 10 15 12 12 16 13 13 16 1 1 14 2 2 2 2 2 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 7 10 7 10 10 11 8 11 11 9 17 18 17 18 18 8 19 20 19 20 20 12 13 13 6 7 7 14 21 21 15 22 22 16 23 23 16 24 24 14 15 15 120.2349 106.9194 111.2285 102.8763 110.24 103.6122 110.4614 121.2546 127.5752 110.593 103.1228 110.2358 111.0722 112.6998 112.4018 107.3374 106.0771 105.2058 105.1977 114.1991 114.2185 110.9664 119.1434 120.5762 120.2694 122.3694 109.7268 127.8816 120.2809 120.0735 119.6449 120.1186 120.516 119.3598 118.5089 120.8273 120.6638 118.6351 120.4606 120.9033 118.788 119.0248 122.1871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D60 4 4 5 5 10 10 4 4 5 5 7 7 11 11 11 9 9 2 2 2 11 11 11 2 2 8 8 7 7 7 17 17 17 18 18 18 2 2 13 13 2 2 12 12 10 10 21 21 10 10 22 22 12 12 23 23 13 13 24 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 11 11 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 11 8 11 8 11 12 13 12 13 12 13 8 19 20 6 7 9 17 18 9 17 18 3 6 3 6 3 19 20 3 19 20 3 19 20 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 1 15 1 15 1 14 1 14 108.5108 -61.9276 -19.0384 170.5232 -133.9038 55.6578 -139.5213 39.2771 -3.5507 175.2478 105.9406 -75.261 0.3984 -120.961 121.776 -179.5657 -1.1542 -173.0681 66.3841 -52.4584 -1.1527 -121.7005 119.4571 172.7485 -8.9514 1.4735 179.7736 0.4497 115.8397 -114.9407 119.2984 -125.3116 3.908 -119.2476 -3.8576 125.362 178.7241 -0.9551 -0.0781 -179.7573 -178.7142 2.1506 0.0708 -179.0645 0.0419 -179.9026 179.7224 -0.222 -0.0277 -179.6677 179.1176 -0.5224 179.9927 0.0012 -0.0627 179.9458 -179.9998 -0.0083 -0.3615 179.63 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 144 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= 7260 NPrTT= 36404 LenC2= 6442 LenP2D= 20906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.97D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00285 0.00661 0.01078 0.01309 0.01898 0.02073 0.02096 0.02108 0.02110 0.02121 0.02125 0.02130 0.02136 0.03968 0.04402 0.05335 0.05643 0.06063 0.07723 0.08750 0.10264 0.10441 0.11857 0.12195 0.12804 0.13724 0.15967 0.15986 0.15999 0.16030 0.18039 0.19245 0.21974 0.22076 0.22219 0.23244 0.23600 0.24557 0.24940 0.25000 0.27743 0.29215 0.31070 0.32009 0.32434 0.32556 0.33158 0.33493 0.33561 0.33893 0.34104 0.34645 0.34755 0.37710 0.40007 0.41640 0.42064 0.43350 0.44816 0.45467 0.46002 0.47051 0.48247 0.99388 1.01039 RFO step: Lambda=-2.27936372D-09. 1 2 0.00022355 0.00000002 0.00000046 0.00000046 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 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 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 D60 3.42974 3.05456 3.06820 3.54879 3.55370 2.83242 2.68050 2.34590 2.80056 2.66639 2.93459 2.07844 2.09019 2.07719 2.08431 2.65405 2.65382 2.66866 2.06818 2.66920 2.06543 2.66661 2.06574 2.66619 2.06529 2.11575 1.91971 1.92364 1.77799 1.90556 1.78897 1.88981 2.08239 2.10891 1.96750 1.73133 1.94560 1.94708 1.96839 1.95988 1.90727 1.83609 1.87389 1.87772 1.98226 1.95214 1.93432 2.03995 2.06997 2.17246 2.16889 1.87179 2.24226 2.05392 2.10861 2.12047 2.04927 2.11595 2.11786 2.07355 2.10448 2.10515 2.07812 2.09997 2.10508 2.07117 2.07297 2.13904 1.74141 -0.84754 -0.52406 -3.11302 -2.49601 1.19821 -2.55276 0.54762 -0.18824 2.91215 1.68748 -1.49533 -0.35624 -2.47296 1.72742 -3.02736 0.09213 -3.05975 1.14604 -0.99153 -0.42876 -2.50615 1.63946 2.85364 -0.31129 0.23134 -2.93359 0.45191 2.49622 -1.58145 2.51227 -1.72661 0.47890 -1.60671 0.43760 2.64311 3.10246 -0.01907 0.00476 -3.11677 -3.10256 0.05514 -0.00556 -3.13104 0.00075 -3.13696 3.12214 -0.01558 0.00084 -3.13442 3.12630 -0.00896 3.14043 -0.00532 -0.00504 3.13239 -3.14125 0.00450 -0.00601 3.13975 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00007 0.00005 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00005 -0.00001 0.00007 0.00001 0.00009 0.00022 0.00021 0.00019 0.00017 0.00018 0.00016 -0.00010 -0.00011 -0.00011 0.00004 0.00005 -0.00002 0.00001 -0.00002 -0.00008 -0.00005 -0.00008 -0.00005 -0.00004 0.00002 0.00003 0.00011 0.00009 0.00012 0.00008 0.00007 0.00009 0.00011 0.00009 0.00012 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 0.00001 0.00005 0.00002 0.00007 0.00015 0.00015 0.00014 0.00013 0.00014 0.00013 0.00002 0.00002 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00005 0.00003 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00003 0.00001 0.00004 -0.00003 0.00005 -0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00004 -0.00004 0.00003 0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00006 0.00007 -0.00001 -0.00002 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00007 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00010 0.00000 0.00012 0.00003 0.00015 0.00038 0.00036 0.00032 0.00030 0.00032 0.00029 -0.00008 -0.00009 -0.00008 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00010 -0.00009 -0.00010 -0.00007 -0.00009 0.00006 0.00004 0.00010 0.00010 0.00010 0.00008 0.00009 0.00008 0.00013 0.00013 0.00012 0.00002 -0.00004 0.00004 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.42976 3.05456 3.06824 3.54874 3.55377 2.83240 2.68048 2.34590 2.80059 2.66643 2.93458 2.07843 2.09019 2.07719 2.08432 2.65405 2.65382 2.66866 2.06818 2.66920 2.06543 2.66660 2.06574 2.66619 2.06529 2.11571 1.91974 1.92366 1.77799 1.90552 1.78898 1.88980 2.08232 2.10895 1.96746 1.73130 1.94559 1.94707 1.96839 1.95989 1.90729 1.83608 1.87389 1.87772 1.98227 1.95214 1.93431 2.03991 2.07001 2.17246 2.16889 1.87179 2.24226 2.05392 2.10861 2.12048 2.04927 2.11596 2.11784 2.07355 2.10448 2.10515 2.07812 2.09996 2.10508 2.07117 2.07297 2.13904 1.74139 -0.84744 -0.52407 -3.11290 -2.49598 1.19837 -2.55238 0.54798 -0.18791 2.91245 1.68779 -1.49503 -0.35632 -2.47305 1.72734 -3.02733 0.09214 -3.05976 1.14604 -0.99154 -0.42885 -2.50624 1.63936 2.85357 -0.31138 0.23139 -2.93356 0.45202 2.49633 -1.58135 2.51235 -1.72652 0.47898 -1.60658 0.43773 2.64323 3.10248 -0.01911 0.00480 -3.11679 -3.10257 0.05516 -0.00559 -3.13105 0.00072 -3.13699 3.12217 -0.01554 0.00085 -3.13441 3.12629 -0.00897 3.14044 -0.00531 -0.00504 3.13240 -3.14125 0.00450 -0.00601 3.13974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000858 0.000224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.519921e-09 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 1 2 2 2 2 3 3 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 4 5 7 10 9 11 11 8 11 9 17 18 19 20 12 13 14 21 15 22 16 23 16 24 1.8149 1.6164 1.6236 1.8779 1.8805 1.4989 1.4185 1.2414 1.482 1.411 1.5529 1.0999 1.1061 1.0992 1.103 1.4045 1.4043 1.4122 1.0944 1.4125 1.093 1.4111 1.0931 1.4109 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 7 9 2 2 8 7 7 7 9 9 17 3 3 3 8 8 19 2 2 12 3 3 6 10 10 14 10 10 15 12 12 16 13 13 16 1 1 14 2 2 2 2 2 2 3 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 4 4 5 5 10 10 4 4 5 5 7 7 11 11 11 9 9 2 2 2 11 11 11 2 2 8 8 7 7 7 17 17 17 18 18 18 2 2 13 13 2 2 12 12 10 10 21 21 10 10 22 22 12 12 23 23 13 13 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 11 11 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 11 8 11 8 11 12 13 12 13 12 13 8 19 20 6 7 9 17 18 9 17 18 3 6 3 6 3 19 20 3 19 20 3 19 20 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 1 15 1 15 1 14 1 99.7757 -48.5607 -30.0267 -178.3631 -143.011 68.6526 -146.2623 31.3765 -10.7852 166.8536 96.6853 -85.6759 -20.4111 -141.6904 98.9738 -173.4547 5.2784 -175.311 65.6633 -56.8108 -24.5661 -143.5918 93.9342 163.5018 -17.8355 13.2547 -168.0826 25.8927 143.0231 -90.6106 143.9423 -98.9273 27.4389 -92.0577 25.0727 151.4389 177.7578 -1.0926 0.2725 -178.5779 -177.7638 3.1595 -0.3186 -179.3953 0.0432 -179.7346 178.8853 -0.8924 0.0482 -179.5892 179.1238 -0.5136 179.9333 -0.3048 -0.289 179.4729 -179.9805 0.2579 -0.3442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.61859999999984 AuxInfo=1/0/N:14,15,12,13,8,9,16,10,11,1,7,6,4,5,3,2/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24ClSOO1O1O1NCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s2;;s2;s7;s3s8;s2;s3s6s7;s10;s10;s12;s13;s1s14s15;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.207181 0.000000 7.973226 3.986264 0.000000 6.856823 1.434945 4.463336 0.000000 6.830419 1.447265 4.747372 2.499023 0.000000 6.288505 3.251597 2.271493 3.461687 4.519976 0.000000 6.858593 1.749715 2.287078 2.565532 2.506932 2.351077 0.000000 8.057524 2.826291 2.404545 3.642065 2.883013 3.557378 1.490209 0.000000 8.696488 4.062733 1.466561 4.702493 4.381871 3.491227 2.375423 1.542192 0.000000 4.491982 1.715544 4.597500 2.604779 2.599148 3.270466 2.723509 3.989258 4.994681 0.000000 6.870805 2.839290 1.386008 3.294836 3.866687 1.204571 1.410622 2.385231 2.343707 3.317978 0.000000 3.982037 2.693587 5.527430 3.781596 2.903574 4.456088 3.665658 4.643118 5.734242 1.402910 4.393784 0.000000 3.985792 2.711203 4.749860 3.071695 3.891138 2.855887 3.371688 4.812034 5.514943 1.400891 3.408376 2.431452 0.000000 2.691815 3.994555 6.435085 4.945728 4.295092 5.148648 4.837347 5.867142 6.802979 2.426129 5.312742 1.394587 2.812265 0.000000 2.691840 4.008457 5.778003 4.425144 5.022148 3.839115 4.619035 6.004731 6.619941 2.425543 4.527754 2.809664 1.398213 2.447752 0.000000 1.721719 4.485526 6.521479 5.179068 5.157310 4.869042 5.203978 6.431926 7.171464 2.770265 5.343819 2.401796 2.403152 1.399997 1.396122 0.000000 7.902893 3.133506 3.178931 4.234217 2.775862 4.258907 2.145631 1.112038 2.222299 4.072174 3.146748 4.384216 5.084703 5.576303 6.147803 6.333081 0.000000 8.823725 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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 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|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 -100.73003 -88.36064 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74382 1.22404 0.97445 1.00986 1.09032 0.92426 1.78643 1.79972 1.80266 0.22802 0.22759 0.22679 0.72282 0.88461 0.92834 0.58456 0.89922 0.91931 0.74090 1.22758 0.97496 1.00619 1.15682 0.38027 1.79993 1.79816 1.80126 0.20820 0.20901 0.20684 0.75326 0.72029 0.77016 0.45785 0.43639 0.20363 1.13240 0.85926 0.95803 0.87661 1.12956 1.20427 1.09128 0.29982 0.39646 0.26482 1.13254 0.85901 0.96166 1.01659 1.21045 1.09183 1.10922 0.41455 0.33444 0.35604 1.13252 0.85904 0.95758 1.02143 1.23876 1.21521 0.96211 0.46094 0.44471 0.26321 1.13243 0.85923 0.97253 0.83128 1.13447 1.19845 1.08715 0.34413 0.41081 0.24856 1.15928 0.83098 0.81164 0.78812 1.05398 1.03175 0.98399 0.36537 0.33462 0.21748 1.17433 0.81431 0.73623 0.61038 0.84413 0.91625 0.86940 0.09671 0.12970 0.10582 1.17439 0.81418 0.75082 0.61773 0.93186 0.93633 0.73035 0.14842 0.14170 0.06313 1.17417 0.81393 0.74798 0.51323 0.85580 0.88569 0.95342 -0.03911 0.19839 0.00779 1.17446 0.81441 0.80184 0.08295 0.81807 0.81067 0.87331 0.07387 0.12287 0.07387 1.17438 0.81402 0.75561 0.54463 0.89696 0.76432 0.95538 -0.03864 0.18413 0.19102 1.17440 0.81400 0.76229 0.52047 0.93246 0.74613 0.92947 0.05131 0.16233 0.03818 1.17434 0.81408 0.75330 0.50972 0.92253 0.79514 0.91581 0.09741 0.19165 0.00441 1.17435 0.81407 0.75385 0.51903 0.89453 0.79445 0.94415 -0.02496 0.20298 0.13520 1.17442 0.81395 0.76169 0.60608 0.81819 0.80923 0.95967 -0.02406 0.20983 0.01370 0.50900 0.23426 0.50922 0.22919 0.51408 0.23945 0.51466 0.24078 0.50630 0.20725 0.50021 0.19330 0.51127 0.21946 0.51024 0.21682 0.2704 2.2083 3.3959 4.0597 -93.6735 -117.9441 -105.5724 -4.8808 -8.3381 8.7016 12.0565 -12.2141 0.1576 -4.8808 -8.3381 8.7016 -191.1463 -2.9986 -24.7864 -38.7242 1.6444 37.9472 -27.3119 3.4158 4.0558 -18.0022 -4385.0063 -926.6867 -845.7294 -19.3107 287.1826 -2.9289 138.4209 304.1553 152.2194 -924.8608 -833.1237 -313.4735 76.2299 76.0885 -1.5136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.61859999999984 AuxInfo=1/0/N:14,15,12,13,8,9,16,10,11,1,7,6,4,5,3,2/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24ClSOO1O1O1NCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s2;;s2;s7;s3s8;s2;s3s6s7;s10;s10;s12;s13;s1s14s15;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.439089 0.000000 8.400326 4.053520 0.000000 7.155243 1.616404 4.548589 0.000000 7.116562 1.623623 4.953773 2.823083 0.000000 6.696709 3.233731 2.352888 3.385123 4.696047 0.000000 7.128703 1.877940 2.278083 2.866172 2.723471 2.389864 0.000000 8.414390 2.906542 2.424592 3.821612 3.044324 3.606639 1.481994 0.000000 8.922284 4.129805 1.498851 4.916232 4.528575 3.560133 2.311618 1.552918 0.000000 4.559509 1.880537 4.824081 2.872284 2.859866 3.410077 2.931188 4.230121 5.138343 0.000000 7.238035 2.869433 1.418461 3.359328 4.056596 1.241399 1.410995 2.408963 2.364777 3.502580 0.000000 4.096751 2.810199 5.684782 4.059616 3.072929 4.589548 3.742144 4.794962 5.740023 1.404463 4.513713 0.000000 4.099786 2.834965 5.081284 3.210638 4.132684 3.118545 3.646656 5.097829 5.757674 1.404341 3.698915 2.485444 0.000000 2.782554 4.128181 6.660311 5.212493 4.472616 5.360748 4.947963 6.065055 6.843346 2.410299 5.494794 1.412195 2.856878 0.000000 2.783825 4.143291 6.153781 4.583884 5.253046 4.174749 4.874641 6.304770 6.856558 2.407044 4.848767 2.851246 1.412479 2.474802 0.000000 1.814942 4.624289 6.838477 5.396303 5.362712 5.162049 5.388070 6.690544 7.311154 2.744567 5.607301 2.430205 2.433536 1.411108 1.410885 0.000000 8.394215 3.195333 3.334255 4.388381 2.810523 4.444408 2.144633 1.099862 2.223491 4.369471 3.284708 4.611938 5.446791 5.881729 6.552723 6.710858 0.000000 9.166561 3.127182 2.973428 3.655251 3.168515 4.081072 2.150448 1.106080 2.222184 4.768374 2.976256 5.444372 5.605563 6.784345 6.912622 7.392609 1.799004 0.000000 10.009894 4.961505 2.106723 5.557492 5.269638 4.344325 3.237340 2.232758 1.099202 6.142025 3.208322 6.780534 6.740265 7.920201 7.884548 8.387784 2.865150 2.452121 0.000000 8.733551 4.637305 2.112354 5.656467 4.915935 4.036012 2.839268 2.214275 1.102972 5.342642 2.923345 5.725488 6.003302 6.706344 6.942385 7.231887 2.437681 3.100717 1.812998 0.000000 4.974759 2.910420 5.862173 4.331766 2.572151 5.160662 3.798838 4.551092 5.633939 2.178321 4.831542 1.094431 3.466551 2.192465 3.945180 3.435607 4.141393 5.171756 6.626199 5.580247 0.000000 4.973593 2.960164 4.774493 2.838523 4.480647 2.579332 3.623365 5.087372 5.649702 2.181426 3.391190 3.468277 1.092976 3.949578 2.189932 3.435728 5.637922 5.462406 6.539417 6.051210 4.356204 0.000000 2.912401 4.991513 7.479154 6.167050 5.059055 6.356491 5.764169 6.741034 7.523296 3.411996 6.399323 2.181712 3.949875 1.093140 3.460275 2.181137 6.404753 7.494014 8.597630 7.275209 2.540085 5.042659 0.000000 2.914489 5.013414 6.666158 5.216505 6.241572 4.522925 5.649749 7.114076 7.539148 3.407714 5.398056 3.944032 2.179019 3.460078 1.092907 2.180700 7.460202 7.695067 8.534603 7.648801 5.038054 2.532774 4.355157 0.000000 0.8049415 0.2241541 0.2069241 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= 185 185 185 185 185 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 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= 7260 NPrTT= 36404 LenC2= 6369 LenP2D= 20480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.46D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 183 183 184 184 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1559.65568127344 -1559.36917495089 0.286506322550 -1560.03387528051 -0.664700329615 -1560.04608730987 -0.012212029364 -1560.20956060591 -0.163473296038 -1560.24487977032 -0.035319164407 -1560.24973968863 -0.004859918320 -1560.25020891415 -0.000469225512 -1560.25029633432 -0.000087420171 -1560.25029924343 -0.000002909112 -1560.25025839744 0.000040845994 -1560.25025798718 0.000000410253 -1560.25025868076 -0.000000693572 -1560.25025887901 -0.000000198253 -1560.25025890683 -0.000000027822 -1560.25025890882 -0.000000001989 -1560.25025890896 -0.000000000142 -1560.25025890895 0.000000000011 -1560.25025890895 0.000000000005 -1560.25025891 19 1.556727383423e+03 -6.440149634361e+03 1.943231887317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06365004e-01 8.68803795e-01 1.33604022e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.039891401 0.015127748 -0.010573823 0.028051510 0.114063470 -0.026863659 -0.003656007 0.007291525 -0.005938244 -0.062093837 -0.131868905 -0.135315733 -0.002507721 -0.040937949 0.177519212 0.030742242 -0.000797510 -0.054643085 -0.039665413 0.046427471 0.005078419 0.006805844 -0.014101032 0.016551362 -0.006762293 0.007151711 -0.001331810 0.058401632 0.023197396 -0.014766512 -0.011965691 -0.008704010 0.036007249 -0.005769779 -0.002795777 0.017896957 -0.012235537 -0.004758404 -0.016955584 0.001164938 -0.000424244 0.003657256 -0.004220261 -0.000866243 -0.005063919 -0.017992367 -0.006781707 0.006654974 -0.003195605 -0.000917383 -0.004291990 0.002534752 0.003921659 -0.001527375 -0.000401654 -0.000981511 0.006202514 -0.002331793 -0.002783401 0.005029658 -0.000613613 -0.000221198 -0.002000929 0.004224127 -0.000407560 0.004258834 0.001341559 0.000084360 0.001155261 0.000253568 0.000081494 -0.000739032 0.177519212 0.038144505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1560.32967617330 -1560.32969247512 -0.000016301819 -1560.32969203372 0.000000441398 -1560.32969252116 -0.000000487436 -1560.32969259199 -0.000000070828 -1560.32969260321 -0.000000011227 -1560.32969260678 -0.000000003562 -1560.32969260687 -0.000000000098 -1560.32969260688 -0.000000000010 -1560.32969260688 0.000000000003 -1560.32969261 10 1.554846394792e+03 -6.335692738959e+03 1.892537090210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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 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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 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74384 1.22401 0.97473 1.01022 1.09149 0.92798 1.78489 1.79996 1.80251 0.22863 0.22788 0.22712 0.69682 0.88390 0.92250 0.61252 0.92186 0.94003 0.74106 1.22734 0.97818 1.00468 1.14828 0.57939 1.79753 1.79535 1.79713 0.20954 0.20988 0.20757 0.70177 0.67221 0.71746 0.50659 0.45631 0.26031 1.13249 0.85919 0.96274 0.89267 1.12795 1.21963 1.04176 0.33097 0.41166 0.24830 1.13290 0.85883 0.98582 1.01560 1.19931 1.04260 1.01055 0.46544 0.38221 0.37715 1.13286 0.85887 0.98194 1.01423 1.23200 1.20269 0.82801 0.49772 0.48009 0.28992 1.13253 0.85915 0.97740 0.85084 1.13296 1.17621 1.07237 0.36443 0.41261 0.25351 1.15951 0.83077 0.83209 0.80205 1.03950 0.97074 0.97539 0.33089 0.35062 0.17022 1.17433 0.81430 0.73932 0.62120 0.82892 0.91157 0.89467 0.10009 0.11534 0.13871 1.17443 0.81418 0.75039 0.62795 0.97130 0.92073 0.68754 0.18374 0.11634 0.04593 1.17445 0.81392 0.75290 0.55770 0.77837 0.85123 0.94460 -0.00475 0.21093 -0.04077 1.17454 0.81433 0.80158 0.12670 0.79686 0.79957 0.86744 0.10224 0.12196 0.05613 1.17439 0.81406 0.75730 0.54430 0.88650 0.76706 0.95872 -0.01805 0.18023 0.17741 1.17441 0.81404 0.76259 0.53298 0.92018 0.75626 0.92989 0.04747 0.17800 0.05691 1.17438 0.81410 0.75553 0.52065 0.90946 0.78730 0.91774 0.08722 0.20164 0.01249 1.17439 0.81409 0.75613 0.52729 0.88449 0.78346 0.94641 -0.01773 0.19908 0.12888 1.17453 0.81399 0.75648 0.63576 0.77815 0.80171 0.94623 -0.00808 0.21332 -0.01139 0.50995 0.22190 0.51133 0.22935 0.51252 0.24341 0.51341 0.24368 0.50497 0.20125 0.50212 0.18641 0.50907 0.21981 0.50861 0.21763 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 Cl S O O O O N C C C C C C C C C H H H H H H H H -0.020890 0.989417 -0.227355 -0.470411 -0.518337 -0.232017 -0.461765 -0.338438 -0.292530 -0.038567 0.338651 -0.241918 -0.172747 -0.180504 -0.196484 -0.100691 0.268147 0.259322 0.244071 0.242912 0.293787 0.311465 0.271120 0.273760 0.00000 1.67641761e-01 9.45725208e-01 1.46456424e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4261 2.4038 3.7226 4.4516 -96.7217 -118.1909 -105.3908 -5.0342 -10.5840 9.6534 10.0461 -11.4231 1.3770 -5.0342 -10.5840 9.6534 -199.7160 3.4556 -18.8236 -41.4807 0.3338 48.4934 -25.6739 5.9633 3.6174 -17.6493 -4852.6540 -958.9172 -886.7759 -33.3067 279.8922 -25.3428 119.9529 312.1335 138.3720 -1000.0760 -895.4079 -331.2366 87.6459 83.2870 -10.5199 0 -1560.3296926 4.253E-9 7.121E-6 7.4690281,-8.4928118,1.0237837,-3.7428146,-7.8689351,7.1770516 C01 [X(C9H8Cl1N1O4S1)] 0.1676418 0.9457252 1.4645642 @ 0.000003262 0.000002349 -0.000012637 -0.000011973 0.000008961 -0.000009594 0.000009739 -0.000013350 0.000004145 0.000000930 -0.000006010 0.000010442 0.000004433 0.000000056 0.000023788 -0.000002388 -0.000006775 0.000000043 0.000017802 -0.000007331 -0.000000826 -0.000004092 -0.000003443 0.000013203 0.000001899 0.000000685 -0.000004013 0.000005501 0.000003721 -0.000003604 -0.000023984 0.000014336 -0.000001465 0.000003974 -0.000002756 -0.000001717 -0.000003199 -0.000001350 0.000001135 0.000002640 0.000005240 -0.000006789 -0.000000891 -0.000002109 -0.000005919 -0.000009265 -0.000002547 -0.000003895 0.000004552 0.000004761 0.000002091 0.000003377 0.000001270 0.000006228 0.000000738 0.000000119 0.000003942 0.000000497 0.000001828 -0.000000763 0.000002988 0.000006604 -0.000001186 -0.000002799 -0.000004883 0.000000079 0.000001948 0.000005764 -0.000007359 -0.000005686 -0.000005140 -0.000005328 253.61859999999984 AuxInfo=1/0/N:14,15,12,13,8,9,16,10,11,1,7,6,4,5,3,2/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24ClSOO1O1O1NCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s2;;s2;s7;s3s8;s2;s3s6s7;s10;s10;s12;s13;s1s14s15;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000283850 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H8ClNO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.61859999999984 0 1 AuxInfo=1/0/N:14,15,12,13,8,9,16,10,11,1,7,6,4,5,3,2/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24ClSOO1O1O1NCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s2;;s2;s7;s3s8;s2;s3s6s7;s10;s10;s12;s13;s1s14s15;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19040.inp" -scrdir="/scratch/" chk=000283850-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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| 0.000138 0.000048 0.087713 0.024980 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.039231e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1327.9795238061 192 440 192 67 67 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 0 253.61859999999984 AuxInfo=1/0/N:14,15,12,13,8,9,16,10,11,1,7,6,4,5,3,2/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24ClSOO1O1O1NCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s2;;s2;s7;s3s8;s2;s3s6s7;s10;s10;s12;s13;s1s14s15;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.439088 0.000000 8.400326 4.053521 0.000000 7.155243 1.616404 4.548589 0.000000 7.116562 1.623623 4.953774 2.823084 0.000000 6.696708 3.233731 2.352888 3.385123 4.696047 0.000000 7.128702 1.877941 2.278084 2.866172 2.723471 2.389864 0.000000 8.414390 2.906542 2.424593 3.821612 3.044325 3.606639 1.481994 0.000000 8.922284 4.129805 1.498851 4.916231 4.528576 3.560133 2.311618 1.552918 0.000000 4.559508 1.880537 4.824081 2.872284 2.859866 3.410076 2.931188 4.230121 5.138343 0.000000 7.238034 2.869433 1.418461 3.359328 4.056597 1.241398 1.410995 2.408964 2.364777 3.502580 0.000000 4.096751 2.810198 5.684783 4.059616 3.072928 4.589548 3.742143 4.794962 5.740023 1.404463 4.513713 0.000000 4.099786 2.834966 5.081285 3.210639 4.132684 3.118545 3.646656 5.097829 5.757674 1.404341 3.698915 2.485444 0.000000 2.782553 4.128182 6.660312 5.212494 4.472616 5.360748 4.947963 6.065056 6.843347 2.410299 5.494795 1.412195 2.856878 0.000000 2.783824 4.143291 6.153782 4.583884 5.253046 4.174749 4.874642 6.304771 6.856558 2.407044 4.848767 2.851246 1.412479 2.474802 0.000000 1.814942 4.624289 6.838477 5.396303 5.362711 5.162048 5.388069 6.690544 7.311154 2.744566 5.607301 2.430205 2.433536 1.411107 1.410884 0.000000 8.394215 3.195333 3.334255 4.388381 2.810524 4.444407 2.144632 1.099861 2.223490 4.369471 3.284708 4.611939 5.446791 5.881730 6.552723 6.710858 0.000000 9.166561 3.127182 2.973428 3.655250 3.168516 4.081072 2.150448 1.106081 2.222184 4.768374 2.976256 5.444372 5.605563 6.784345 6.912623 7.392609 1.799004 0.000000 10.009894 4.961506 2.106724 5.557492 5.269639 4.344325 3.237340 2.232758 1.099202 6.142025 3.208322 6.780534 6.740266 7.920202 7.884548 8.387784 2.865150 2.452121 0.000000 8.733551 4.637305 2.112355 5.656467 4.915935 4.036012 2.839267 2.214275 1.102972 5.342642 2.923345 5.725488 6.003302 6.706344 6.942385 7.231887 2.437680 3.100717 1.812998 0.000000 4.974759 2.910420 5.862173 4.331767 2.572151 5.160661 3.798838 4.551092 5.633939 2.178322 4.831542 1.094431 3.466551 2.192466 3.945179 3.435606 4.141393 5.171756 6.626199 5.580247 0.000000 4.973594 2.960164 4.774493 2.838523 4.480647 2.579332 3.623365 5.087372 5.649703 2.181426 3.391190 3.468277 1.092977 3.949579 2.189933 3.435729 5.637922 5.462406 6.539418 6.051210 4.356205 0.000000 2.912401 4.991512 7.479154 6.167050 5.059054 6.356490 5.764168 6.741034 7.523296 3.411995 6.399323 2.181712 3.949875 1.093139 3.460274 2.181137 6.404753 7.494014 8.597630 7.275208 2.540085 5.042659 0.000000 2.914488 5.013414 6.666159 5.216505 6.241572 4.522925 5.649749 7.114076 7.539148 3.407714 5.398057 3.944032 2.179019 3.460079 1.092907 2.180701 7.460203 7.695067 8.534603 7.648801 5.038054 2.532775 4.355157 0.000000 C9H8ClNO4S 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 0 253.61859999999984 AuxInfo=1/0/N:14,15,12,13,8,9,16,10,11,1,7,6,4,5,3,2/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24ClSOO1O1O1NCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s2;;s2;s7;s3s8;s2;s3s6s7;s10;s10;s12;s13;s1s14s15;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8049414 0.2241541 0.2069241 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= 7260 NPrTT= 36404 LenC2= 6369 LenP2D= 20480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.46D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 185 185 185 185 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1559.68142491857 -1558.90326156935 0.778163349225 -1559.81606780164 -0.912806232289 -1559.44237145474 0.373696346897 -1560.16632566364 -0.723954208902 -1560.25671527247 -0.090389608828 -1560.32482042081 -0.068105148338 -1560.32871370989 -0.003893289079 -1560.32931132355 -0.000597613668 -1560.32954669219 -0.000235368634 -1560.32955388204 -0.000007189848 -1560.32965028898 -0.000096406945 -1560.32964966773 0.000000621251 -1560.32965030003 -0.000000632298 -1560.32965049263 -0.000000192598 -1560.32965065703 -0.000000164405 -1560.32965066036 -0.000000003325 -1560.32965066106 -0.000000000701 -1560.32965066111 -0.000000000054 -1560.32965066111 0.000000000000 -1560.32965066110 0.000000000006 -1560.32965066 21 1.554846682920e+03 -6.335693311207e+03 1.892537453820e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378894. IVT= 131806 IEndB= 131806 NGot= 939524096 MDV= 767739635 LenX= 767739635 LenY= 767702330 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= 18528 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254472. 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= 18528 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= 1.12D-14 1.33D-09 XBig12= 3.58D+02 7.79D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.12D-14 1.33D-09 XBig12= 2.11D+02 2.42D+00. 72 vectors produced by pass 2 Test12= 1.12D-14 1.33D-09 XBig12= 7.64D-01 1.36D-01. 72 vectors produced by pass 3 Test12= 1.12D-14 1.33D-09 XBig12= 1.19D-03 5.03D-03. 66 vectors produced by pass 4 Test12= 1.12D-14 1.33D-09 XBig12= 5.47D-07 7.22D-05. 14 vectors produced by pass 5 Test12= 1.12D-14 1.33D-09 XBig12= 7.59D-11 6.92D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.33D-09 XBig12= 1.44D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 371 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.359 -13.974 120.188 1.065 -15.742 122.063 343.727 -42.640 257.840 -0.610 -67.176 306.124 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1276.400S 2018-03-26T22:42:05.000+02:00 -100.72851 -88.33522 -18.82443 -18.79525 -18.79400 -18.77318 -14.07436 -10.06972 -10.00272 -9.99130 -9.98699 -9.97835 -9.96242 -9.95871 -9.95690 -9.95459 -9.20749 -7.92552 -7.03340 -7.01957 -7.01896 -5.94513 -5.94424 -5.94260 -1.03715 -1.00602 -0.96282 -0.91180 -0.87142 -0.84675 -0.80130 -0.73367 -0.72982 -0.71780 -0.66302 -0.61435 -0.60314 -0.58378 -0.54924 -0.51027 -0.49056 -0.48877 -0.46684 -0.45859 -0.44893 -0.43600 -0.42765 -0.42049 -0.41755 -0.39480 -0.39276 -0.38768 -0.38475 -0.37300 -0.35907 -0.33666 -0.32538 -0.29295 -0.29098 -0.27784 -0.27575 -0.27208 -0.26761 -0.26629 -0.25864 -0.25423 -0.24651 -0.12334 -0.10165 -0.08374 -0.05271 -0.03895 -0.03730 -0.02289 -0.00191 0.01109 0.05657 0.07267 0.08284 0.08679 0.09679 0.11320 0.12176 0.12719 0.12885 0.15126 0.16596 0.17298 0.18321 0.19447 0.20707 0.21650 0.22338 0.22982 0.24867 0.25872 0.26968 0.27723 0.29000 0.29851 0.30119 0.30140 0.31153 0.31422 0.32226 0.33346 0.34616 0.35716 0.36289 0.36551 0.37698 0.38077 0.38177 0.40456 0.41472 0.44247 0.45499 0.46078 0.47272 0.48742 0.51275 0.55937 0.56843 0.57236 0.57567 0.59225 0.59968 0.61787 0.63430 0.65161 0.66855 0.67471 0.70070 0.71891 0.72830 0.74804 0.75436 0.76485 0.77980 0.80473 0.81276 0.81487 0.84277 0.84643 0.86498 0.90694 0.91587 0.92181 0.94823 0.95573 0.96687 0.98983 1.00900 1.01986 1.03285 1.05685 1.08642 1.14195 1.15193 1.19640 1.23288 1.29383 1.31374 1.40833 1.42025 1.54860 1.61886 1.70541 5.03158 5.08086 5.12118 5.85012 5.88249 5.88474 7.35291 8.78077 22.22569 22.33114 22.45220 22.46873 22.52605 22.55084 22.58285 22.64830 22.73012 31.42420 41.40683 41.42826 41.46874 41.53059 191.59587 217.68010 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 Cl S O O O O N C C C C C C C C C H H H H H H H H -0.020893 0.989352 -0.227346 -0.470410 -0.518353 -0.232069 -0.461770 -0.338285 -0.292722 -0.038364 0.338709 -0.241867 -0.172861 -0.180568 -0.196464 -0.100708 0.268131 0.259310 0.244102 0.242962 0.293753 0.311475 0.271136 0.273752 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 Cl S O O O O N C C C C C C C C C -0.020893 0.989352 -0.227346 -0.470410 -0.518353 -0.232069 -0.461770 0.189157 0.194342 -0.038364 0.338709 0.051885 0.138613 0.090568 0.077287 -0.100708 0.00000 -7.99146094e-02 1.10676300e-01 -1.74610797e+00 2.09359361e+02 -1.39741611e+01 1.20188218e+02 1.06452737e+00 -1.57423278e+01 1.22062757e+02 -5.9265 -0.0034 -0.0015 -0.0014 1.6486 4.9418 29.1953 36.0378 60.9697 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 29.0646 35.9057 60.9625 79.6843 115.7539 127.9608 152.3726 178.2022 192.7991 211.7958 222.0947 236.5853 277.7235 295.7537 371.9777 389.2472 407.9722 418.4697 489.9027 511.2170 513.6637 610.0417 642.9032 676.6484 685.3169 695.7328 703.7701 815.9613 820.6537 833.3395 846.2395 894.7312 937.6149 949.9335 961.5921 969.3093 979.2266 986.7649 1034.4044 1046.2947 1067.5934 1100.7575 1111.2180 1145.6565 1179.7089 1181.5435 1207.3367 1287.6085 1329.3915 1342.0614 1381.3654 1384.1512 1450.6944 1476.7259 1491.2263 1565.5231 1593.2344 1694.7917 3007.5428 3040.1181 3105.7793 3132.6085 3160.3286 3174.2249 3180.9599 3190.2860 6.1471 5.2255 5.9203 6.1581 10.0297 9.4354 3.7770 3.5810 5.3278 13.6461 11.1126 8.7050 8.1808 7.6976 6.5847 13.9781 2.9750 8.7025 4.9527 9.3129 5.6530 7.1334 4.1785 10.0843 5.9671 4.3438 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