Gaussian 09 GINC-KIMIK2024 CBGUSER 000210924 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.18759999999986 0 1 AuxInfo=1/0/N:14,15,11,12,16,13,7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27SOO1O1NCC3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1s2;;s7;s3s6s7;s4s6s8;s7;s8;s1;s11;s12s14;s5s13;s13;s13;s11;s12;s2;s14;s15;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21158.inp" -scrdir="/scratch/" chk=000210924.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 000210924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 11 11 12 12 13 13 13 14 14 15 16 16 6 13 6 21 9 10 16 26 27 9 10 8 9 11 10 12 14 19 15 20 16 17 18 15 22 23 24 25 1.8078 1.8158 1.3958 0.998 1.1982 1.1979 1.4946 1.0166 1.0156 1.5586 1.553 1.4178 1.4921 1.3849 1.4961 1.3848 1.4097 1.0913 1.4098 1.0914 1.5267 1.1103 1.1117 1.3939 1.0914 1.0914 1.1139 1.1166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 6 16 16 26 1 1 1 2 2 9 8 8 9 7 7 10 3 3 6 4 4 6 7 7 14 8 8 15 1 1 1 16 16 17 11 11 15 12 12 14 5 5 5 13 13 24 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 13 21 26 27 27 2 9 10 9 10 10 9 11 11 10 12 12 6 7 7 6 8 8 14 19 19 15 20 20 16 17 18 17 18 18 15 22 22 14 23 23 13 24 25 24 25 25 104.8113 110.0198 110.5151 110.2097 106.9461 112.7834 105.2507 110.0149 113.158 109.29 106.076 110.6932 120.9813 128.3241 111.2033 120.8959 127.8991 124.843 129.0727 106.0451 126.1902 127.9903 105.762 118.1456 120.9142 120.9402 118.1798 120.8965 120.9237 110.2477 110.9123 106.3882 111.3423 111.1648 106.6221 120.8909 119.1949 119.9142 120.9063 119.1865 119.9072 107.953 108.0497 113.2951 110.5181 110.038 106.977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 13 13 13 6 6 6 21 21 21 26 26 26 27 27 27 1 1 2 2 10 10 1 1 2 2 9 9 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 19 19 8 8 20 20 1 1 1 17 17 17 18 18 18 11 11 22 22 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 6 6 6 13 13 13 6 6 6 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 2 9 10 16 17 18 1 9 10 13 24 25 13 24 25 3 7 3 7 3 7 4 8 4 8 4 8 10 12 10 12 3 6 3 6 14 19 14 19 4 6 4 6 15 20 15 20 15 22 15 22 14 23 14 23 5 24 25 5 24 25 5 24 25 12 23 12 23 65.2415 -170.9351 -57.0574 -71.1085 52.6859 168.2535 65.6742 -53.664 -171.6205 -69.1824 171.2729 52.9351 172.8241 53.2795 -65.0584 -70.2168 111.8856 53.3686 -124.5291 173.1828 -4.7149 68.21 -109.2063 -56.133 126.4506 -178.4417 4.142 -0.9986 179.4395 179.4066 -0.1554 -174.1549 3.6225 5.4023 -176.8203 0.1261 -179.8798 -179.3907 0.6033 -179.4274 -2.0732 0.0962 177.4504 0.0394 -179.974 -179.443 0.5436 0.0133 179.9879 -179.9807 -0.0062 0.0999 -179.9404 -179.8866 0.0731 -175.6042 -57.6334 60.2938 60.8508 178.8216 -63.2512 -57.8747 60.096 178.0233 -0.1284 179.9122 179.8973 -0.0622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6785 LenP2D= 22326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.18D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00257 0.00415 0.00635 0.01036 0.01062 0.01545 0.01655 0.01723 0.01866 0.02024 0.02060 0.02073 0.02127 0.02159 0.02175 0.02960 0.03374 0.04460 0.04694 0.05404 0.05609 0.06191 0.08442 0.08502 0.10393 0.11585 0.12074 0.12881 0.13938 0.15245 0.15943 0.15995 0.16000 0.16008 0.16039 0.16122 0.18216 0.21130 0.21999 0.22409 0.22848 0.22863 0.24443 0.24536 0.24871 0.24921 0.25222 0.25785 0.27080 0.29757 0.31473 0.31857 0.32227 0.32306 0.32509 0.32663 0.33022 0.34652 0.34654 0.34659 0.34683 0.38142 0.41254 0.41528 0.43703 0.44391 0.45028 0.45548 0.46248 0.46936 0.47818 0.48215 0.88779 1.05843 RFO step: Lambda=-4.31659029D-07. 1 2 3 0.00213602 0.00000346 0.00000000 0.00000170 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.66189 3.59836 2.69865 1.88233 2.37623 2.37510 2.78304 1.93158 1.92870 2.93740 2.91702 2.68776 2.80704 2.66250 2.82764 2.66034 2.67313 2.06802 2.67420 2.06808 2.91516 2.08462 2.08516 2.68742 2.06977 2.07000 2.08856 2.09680 1.77628 1.87647 2.01191 2.02972 1.98143 1.99346 1.81785 1.86606 1.97691 1.97410 1.81975 1.91219 2.11564 2.25506 1.93003 2.11156 2.24118 2.15966 2.24762 1.87455 2.21110 2.21111 1.86093 2.05801 2.10329 2.12189 2.05932 2.10123 2.12263 1.97326 1.88542 1.82471 1.93816 1.93440 1.90334 2.10985 2.09095 2.08237 2.11198 2.08960 2.08160 1.89140 1.89634 1.99294 1.90613 1.89932 1.87647 1.15423 -2.96357 -1.04340 -1.31637 0.83563 2.86106 1.24878 -0.82873 -2.89458 -1.36960 2.84435 0.75020 2.53076 0.46152 -1.63263 -1.44821 1.74486 0.72782 -2.36230 2.88112 -0.20900 1.42245 -1.70946 -0.78676 2.36452 -2.94188 0.20939 0.00479 3.11797 -3.11314 0.00005 -2.95451 0.13217 0.16096 -3.03555 -0.00482 3.13808 -3.11763 0.02527 3.01112 -0.14015 -0.09939 3.03252 0.00351 -3.13315 3.11117 -0.02549 0.00605 -3.14048 -3.13687 -0.00021 -0.00227 -3.13943 3.13433 -0.00284 -3.10357 -1.04055 1.00316 1.05704 3.12006 -1.11942 -1.06142 1.00160 3.04531 -0.00257 3.13461 -3.13925 -0.00207 0.00009 0.00007 -0.00015 0.00000 -0.00018 -0.00013 0.00006 0.00000 -0.00001 -0.00004 -0.00010 0.00004 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00008 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00004 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00011 0.00007 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00003 -0.00004 -0.00004 0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00006 -0.00002 -0.00006 0.00003 -0.00001 -0.00001 0.00005 -0.00001 0.00005 -0.00005 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00005 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00005 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00041 0.00010 0.00023 0.00006 0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00013 -0.00013 0.00012 -0.00006 -0.00002 0.00010 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00012 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00022 -0.00018 0.00002 0.00007 -0.00007 -0.00003 0.00023 -0.00051 -0.00011 0.00034 0.00006 -0.00006 0.00002 0.00005 -0.00002 -0.00008 0.00011 -0.00010 0.00011 0.00005 0.00000 0.00003 -0.00005 0.00002 -0.00008 0.00006 0.00004 -0.00005 0.00001 -0.00034 0.00023 0.00000 0.00008 -0.00010 0.00016 -0.00002 0.00008 -0.00005 0.00002 0.00007 -0.00008 0.00016 0.00010 0.00002 -0.00014 -0.00010 -0.00004 -0.00181 -0.00180 -0.00183 -0.00149 -0.00146 -0.00118 0.00047 0.00028 0.00003 -0.00041 -0.00039 -0.00041 -0.00041 -0.00039 -0.00041 0.00050 -0.00051 0.00055 -0.00045 0.00095 -0.00006 -0.00079 0.00000 -0.00059 0.00020 -0.00070 0.00009 0.00008 0.00049 -0.00027 0.00014 -0.00109 -0.00002 -0.00070 0.00036 -0.00001 -0.00005 -0.00043 -0.00048 0.00069 -0.00010 0.00024 -0.00055 -0.00013 -0.00025 0.00035 0.00024 -0.00013 0.00000 -0.00008 0.00004 0.00000 -0.00012 0.00011 0.00000 -0.00115 -0.00102 -0.00121 -0.00126 -0.00113 -0.00132 -0.00144 -0.00131 -0.00150 0.00014 0.00025 0.00001 0.00012 0.00085 0.00036 -0.00049 -0.00001 -0.00014 -0.00006 0.00011 -0.00004 -0.00004 -0.00011 -0.00027 0.00004 0.00004 -0.00003 0.00005 -0.00003 0.00001 0.00000 0.00004 0.00000 -0.00024 0.00006 -0.00006 -0.00003 0.00000 0.00000 -0.00005 0.00011 -0.00008 0.00016 -0.00008 -0.00012 -0.00012 -0.00008 -0.00038 -0.00052 0.00043 0.00039 0.00007 -0.00010 0.00000 0.00009 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00009 0.00000 0.00010 -0.00011 0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00004 -0.00028 -0.00007 0.00013 0.00012 0.00002 0.00009 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00012 -0.00024 0.00053 -0.00006 -0.00010 -0.00002 -0.00034 -0.00012 -0.00039 0.00166 0.00158 0.00171 0.00020 0.00043 -0.00025 0.00254 0.00282 0.00267 0.00297 0.00326 0.00311 -0.00154 -0.00155 -0.00164 -0.00164 -0.00086 -0.00086 0.00069 0.00145 0.00091 0.00167 0.00010 0.00086 0.00003 -0.00002 0.00025 0.00020 0.00052 0.00052 0.00028 0.00027 -0.00024 0.00002 0.00003 0.00029 0.00019 -0.00058 0.00024 -0.00052 -0.00001 -0.00019 -0.00007 -0.00025 0.00011 0.00019 -0.00016 -0.00007 -0.00013 -0.00004 0.00005 0.00014 0.00054 0.00014 0.00003 0.00074 0.00034 0.00023 0.00053 0.00014 0.00002 0.00008 -0.00001 -0.00001 -0.00010 0.00044 0.00046 -0.00026 0.00004 -0.00013 -0.00008 0.00008 -0.00006 -0.00006 -0.00024 -0.00041 0.00016 -0.00002 -0.00005 0.00015 -0.00003 -0.00002 0.00001 0.00003 0.00000 -0.00012 0.00001 -0.00007 -0.00003 0.00000 0.00000 -0.00006 0.00007 -0.00030 -0.00002 -0.00006 -0.00005 -0.00019 -0.00011 -0.00015 -0.00103 0.00032 0.00073 0.00014 -0.00016 0.00002 0.00014 -0.00002 -0.00008 0.00011 -0.00009 0.00019 -0.00004 0.00001 0.00014 -0.00016 0.00002 -0.00005 0.00003 0.00003 -0.00008 0.00005 -0.00062 0.00015 0.00013 0.00020 -0.00008 0.00024 -0.00001 0.00007 -0.00005 0.00002 0.00008 -0.00010 0.00004 -0.00014 0.00054 -0.00021 -0.00020 -0.00006 -0.00215 -0.00192 -0.00222 0.00017 0.00012 0.00053 0.00067 0.00071 -0.00022 0.00212 0.00243 0.00226 0.00257 0.00287 0.00270 -0.00105 -0.00205 -0.00109 -0.00210 0.00009 -0.00092 -0.00010 0.00146 0.00031 0.00187 -0.00060 0.00095 0.00011 0.00047 -0.00002 0.00034 -0.00057 0.00050 -0.00043 0.00064 -0.00025 -0.00003 -0.00040 -0.00019 0.00087 -0.00068 0.00049 -0.00107 -0.00014 -0.00043 0.00028 -0.00001 -0.00003 0.00019 -0.00024 -0.00003 -0.00013 -0.00015 0.00016 0.00014 -0.00062 -0.00088 -0.00118 -0.00052 -0.00078 -0.00109 -0.00091 -0.00117 -0.00147 0.00022 0.00024 0.00000 0.00003 3.66233 3.59882 2.69839 1.88238 2.37610 2.37502 2.78311 1.93152 1.92864 2.93716 2.91661 2.68792 2.80703 2.66245 2.82779 2.66031 2.67311 2.06803 2.67423 2.06808 2.91504 2.08463 2.08508 2.68738 2.06977 2.07000 2.08851 2.09687 1.77597 1.87645 2.01185 2.02967 1.98124 1.99336 1.81770 1.86503 1.97723 1.97482 1.81988 1.91203 2.11566 2.25520 1.93001 2.11148 2.24129 2.15957 2.24781 1.87451 2.21111 2.21125 1.86077 2.05802 2.10323 2.12193 2.05935 2.10115 2.12268 1.97264 1.88558 1.82484 1.93836 1.93432 1.90358 2.10984 2.09102 2.08232 2.11199 2.08968 2.08150 1.89144 1.89620 1.99348 1.90592 1.89912 1.87640 1.15209 -2.96549 -1.04562 -1.31620 0.83575 2.86158 1.24945 -0.82802 -2.89480 -1.36748 2.84678 0.75245 2.53332 0.46439 -1.62993 -1.44926 1.74281 0.72672 -2.36440 2.88120 -0.20992 1.42236 -1.70800 -0.78644 2.36639 -2.94248 0.21034 0.00490 3.11845 -3.11315 0.00039 -2.95507 0.13266 0.16054 -3.03491 -0.00507 3.13804 -3.11803 0.02508 3.01200 -0.14083 -0.09890 3.03145 0.00337 -3.13358 3.11145 -0.02550 0.00602 -3.14029 -3.13711 -0.00024 -0.00240 -3.13959 3.13449 -0.00270 -3.10419 -1.04143 1.00198 1.05652 3.11928 -1.12050 -1.06233 1.00043 3.04384 -0.00235 3.13485 -3.13925 -0.00204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000036 0.007794 0.002137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.906073e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 11 11 12 12 13 13 13 14 14 15 16 16 6 13 6 21 9 10 16 26 27 9 10 8 9 11 10 12 14 19 15 20 16 17 18 15 22 23 24 25 1.9378 1.9042 1.4281 0.9961 1.2574 1.2568 1.4727 1.0221 1.0206 1.5544 1.5436 1.4223 1.4854 1.4089 1.4963 1.4078 1.4146 1.0944 1.4151 1.0944 1.5426 1.1031 1.1034 1.4221 1.0953 1.0954 1.1052 1.1096 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 6 16 16 26 1 1 1 2 2 9 8 8 9 7 7 10 3 3 6 4 4 6 7 7 14 8 8 15 1 1 1 16 16 17 11 11 15 12 12 14 5 5 5 13 13 24 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 13 21 26 27 27 2 9 10 9 10 10 9 11 11 10 12 12 6 7 7 6 8 8 14 19 19 15 20 20 16 17 18 17 18 18 15 22 22 14 23 23 13 24 25 24 25 25 101.7733 107.5136 115.274 116.2943 113.5277 114.217 104.1553 106.9171 113.2689 113.1074 104.2638 109.5606 121.2172 129.2056 110.5823 120.9836 128.4104 123.7393 128.7793 107.4041 126.6869 126.6872 106.6233 117.915 120.5094 121.5756 117.9902 120.3915 121.6177 113.0594 108.0268 104.5482 111.0485 110.833 109.0532 120.8857 119.8027 119.311 121.0073 119.7251 119.2671 108.3694 108.6521 114.1871 109.2131 108.8231 107.5135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 13 13 13 6 6 6 21 21 21 26 26 26 27 27 27 1 1 2 2 10 10 1 1 2 2 9 9 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 19 19 8 8 20 20 1 1 1 17 17 17 18 18 18 11 11 22 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 6 6 6 13 13 13 6 6 6 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 2 9 10 16 17 18 1 9 10 13 24 25 13 24 25 3 7 3 7 3 7 4 8 4 8 4 8 10 12 10 12 3 6 3 6 14 19 14 19 4 6 4 6 15 20 15 20 15 22 15 22 14 23 14 23 5 24 25 5 24 25 5 24 25 12 23 12 66.1327 -169.7999 -59.7825 -75.4225 47.8783 163.9264 71.5499 -47.4826 -165.8474 -78.4721 162.9691 42.9832 145.0019 26.4431 -93.5428 -82.9763 99.9733 41.7008 -135.3496 165.0758 -11.9746 81.5006 -97.9447 -45.0778 135.4769 -168.5576 11.9971 0.2742 178.6467 -178.3695 0.003 -169.2807 7.5727 9.2224 -173.9242 -0.2764 179.7987 -178.6271 1.448 172.5247 -8.03 -5.6946 173.7507 0.2013 -179.5162 178.2568 -1.4607 0.3465 -179.9364 -179.7294 -0.0123 -0.1302 -179.8763 179.5836 -0.1625 -177.8216 -59.619 57.4769 60.5637 178.7663 -64.1378 -60.815 57.3876 174.4835 -0.1473 179.5999 -179.8658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.18759999999986 AuxInfo=1/0/N:14,15,11,12,16,13,7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27SOO1O1NCC3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1s2;;s7;s3s6s7;s4s6s8;s7;s8;s1;s11;s12s14;s5s13;s13;s13;s11;s12;s2;s14;s15;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.677810 0.000000 3.199915 2.983910 0.000000 3.300011 2.942275 4.767577 0.000000 4.073845 4.428123 6.783668 4.375829 0.000000 1.807818 1.395771 2.449258 2.458430 4.713087 0.000000 3.598404 3.484156 2.432208 3.560394 7.006474 2.437453 0.000000 3.635215 3.452786 3.554218 2.424815 6.409146 2.431582 1.417832 0.000000 2.679527 2.467504 1.198178 3.649539 6.209415 1.558623 1.492083 2.394087 0.000000 2.757163 2.406704 3.640645 1.197916 4.948451 1.553021 2.404799 1.496124 2.486314 0.000000 4.808759 4.786075 3.111433 4.812019 8.372239 3.796231 1.384858 2.439167 2.589755 3.715617 0.000000 4.865453 4.740066 4.810819 3.087717 7.351903 3.789028 2.438108 1.384825 3.705782 2.588728 2.841782 0.000000 1.815786 3.279588 4.876807 3.055520 2.443615 2.871165 4.924780 4.475124 4.213003 3.206994 6.224012 5.503134 0.000000 5.796115 5.785387 4.495046 5.167573 9.117612 4.778458 2.397294 2.779827 3.830995 4.263356 1.409734 2.439090 7.000518 0.000000 5.819568 5.766456 5.177627 4.474549 8.675432 4.775569 2.778736 2.397744 4.256980 3.832846 2.438854 1.409791 6.698093 1.393898 0.000000 2.747114 3.112585 5.310257 3.671594 1.494593 3.370521 5.741150 5.343656 4.808389 3.922872 7.100342 6.449648 1.526693 7.970019 7.694003 0.000000 2.443184 3.520016 5.277407 2.298073 2.716209 3.014011 4.804634 4.054723 4.404444 2.775520 6.094960 4.883411 1.110323 6.672029 6.164037 2.190308 0.000000 2.381607 4.326303 5.576653 3.981467 2.689769 3.815558 5.678215 5.277952 4.996273 4.143517 6.894515 6.226562 1.111705 7.646547 7.360530 2.189122 1.781824 0.000000 5.214949 5.230736 2.966157 5.716076 8.974044 4.326460 2.159091 3.433359 2.880342 4.563076 1.091310 3.933091 6.801848 2.181807 3.429765 7.621043 6.821890 7.428207 0.000000 5.307509 5.156600 5.710049 2.931372 7.223151 4.315714 3.432532 2.158916 4.552096 2.874653 3.933140 1.091359 5.596719 3.429876 2.181725 6.519040 4.798526 6.299815 5.024449 0.000000 2.882923 0.998021 2.710585 3.908660 4.773538 1.974336 3.905851 4.178061 2.620081 3.288213 5.102134 5.517326 3.705343 6.251205 6.421550 3.379450 4.184480 4.645836 5.350096 6.035269 0.000000 6.771985 6.796874 5.241082 6.252476 10.192406 5.808120 3.385469 3.871180 4.738878 5.353739 2.163198 3.425546 8.039347 1.091380 2.156708 9.028120 7.730766 8.644917 2.503236 4.328727 7.200777 0.000000 6.808022 6.768072 6.263157 5.214778 9.480377 5.803952 3.870102 3.385745 5.347250 4.738758 3.425327 2.163168 7.566909 2.156644 1.091393 8.591298 6.939505 8.191316 4.328698 2.502913 7.462864 2.482338 0.000000 2.927004 3.447557 5.286215 4.615977 2.122777 3.781871 6.159154 5.994646 5.027195 4.663985 7.471412 7.199424 2.182571 8.475354 8.359187 1.113880 3.114979 2.541677 7.850630 7.388124 3.388024 9.497462 9.312500 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74103 1.22736 0.97758 1.00800 1.06849 0.85085 1.79628 1.80376 1.79708 0.21126 0.20994 0.21142 0.67257 0.76980 0.67902 0.50318 0.69850 0.51077 1.13229 0.85946 0.94232 0.90313 1.24985 1.04482 1.16833 0.43936 0.26010 0.37279 1.13245 0.85918 0.97814 0.83608 1.33518 1.09018 0.97917 0.39373 0.19396 0.31037 1.13244 0.85918 0.97628 0.83681 1.25848 1.15651 0.99356 0.32663 0.28086 0.30422 1.15943 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0.20956 0.51274 0.20948 0.47218 0.15067 0.51608 0.23885 0.51610 0.23905 0.51204 0.27363 0.50860 0.22606 0.50980 0.22850 0.51118 0.22136 3.1329 0.9222 1.1947 3.4775 -82.4162 -100.9599 -105.9266 9.6289 -6.0861 -1.1854 14.0180 -4.5257 -9.4923 9.6289 -6.0861 -1.1854 142.9381 14.7596 58.0865 30.5566 -15.5045 54.3313 24.3849 3.3591 35.5372 2.5207 -3831.8430 -927.7220 -515.1779 161.0047 -399.5662 39.7110 -135.4022 -90.9668 -118.6512 -798.4963 -781.4524 -247.2209 40.2633 -33.8533 -23.1433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.18759999999986 AuxInfo=1/0/N:14,15,11,12,16,13,7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27SOO1O1NCC3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1s2;;s7;s3s6s7;s4s6s8;s7;s8;s1;s11;s12s14;s5s13;s13;s13;s11;s12;s2;s14;s15;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.839829 0.000000 3.402686 2.949801 0.000000 3.474324 3.003703 4.817081 0.000000 4.182559 4.593718 6.978695 4.491772 0.000000 1.937790 1.428062 2.483661 2.506114 4.831836 0.000000 3.546234 3.597801 2.475359 3.605168 7.066372 2.450289 0.000000 3.557622 3.588608 3.591209 2.462889 6.428808 2.437883 1.422301 0.000000 2.764859 2.491863 1.257449 3.664790 6.327593 1.554407 1.485423 2.375734 0.000000 2.806884 2.480395 3.645283 1.256848 5.033053 1.543618 2.399642 1.496322 2.445671 0.000000 4.733254 4.928119 3.169916 4.877716 8.432216 3.831900 1.408934 2.466828 2.614840 3.736740 0.000000 4.750508 4.914817 4.872237 3.125078 7.328579 3.815627 2.462998 1.407792 3.712961 2.615028 2.877249 0.000000 1.904168 3.418590 5.084959 3.193573 2.445517 2.981047 4.923555 4.418704 4.312985 3.253952 6.212799 5.390836 0.000000 5.670439 5.953562 4.554820 5.228498 9.130012 4.811817 2.419127 2.808537 3.850291 4.289885 1.414557 2.469502 6.926833 0.000000 5.677386 5.947180 5.244532 4.516300 8.646063 4.804661 2.804295 2.419590 4.272277 3.856769 2.467526 1.415123 6.577582 1.422119 0.000000 2.882132 3.354445 5.557012 3.880570 1.472719 3.562287 5.876345 5.449310 4.993733 4.087351 7.235792 6.525478 1.542637 8.069532 7.764043 0.000000 2.478474 3.525459 5.355729 2.353138 2.715371 3.000706 4.725821 3.926748 4.387572 2.730131 6.021099 4.718869 1.103133 6.553036 6.002216 2.195224 0.000000 2.428776 4.467130 5.814980 4.075047 2.714286 3.908030 5.599928 5.119759 5.081400 4.132895 6.785494 5.969395 1.103418 7.436259 7.081955 2.192715 1.796982 0.000000 5.157277 5.344034 3.018155 5.778922 9.049854 4.357462 2.179047 3.458487 2.911029 4.577362 1.094350 3.971542 6.816290 2.195389 3.466957 7.763354 6.769188 7.365010 0.000000 5.187524 5.322377 5.763272 2.950219 7.162579 4.332993 3.454810 2.176788 4.551015 2.900236 3.971560 1.094380 5.449520 3.468766 2.196368 6.563836 4.606591 5.996233 5.065807 0.000000 3.054000 0.996088 2.574094 3.968850 5.058754 1.971723 3.920472 4.229506 2.567573 3.313508 5.134921 5.609528 3.912199 6.311436 6.507156 3.717886 4.242699 4.874958 5.351666 6.133419 0.000000 6.643114 6.973124 5.314717 6.314902 10.201186 5.849873 3.417098 3.903640 4.773668 5.384450 2.177312 3.452777 7.962717 1.095277 2.178788 9.126186 7.612854 8.424065 2.532018 4.364784 7.267537 0.000000 6.654462 6.963733 6.332544 5.264075 9.433640 5.839957 3.899540 3.416769 5.366719 4.775761 3.451007 2.177085 7.426205 2.178410 1.095399 8.649773 6.770536 7.871682 4.363220 2.532067 7.564353 2.493833 0.000000 3.056685 3.780466 5.634447 4.835109 2.105123 4.030403 6.327364 6.114558 5.286248 4.845859 7.632545 7.274000 2.173332 8.582409 8.426819 1.105219 3.098276 2.505384 8.029380 7.422303 3.863814 9.602312 9.358393 0.000000 3.032796 2.504508 5.060694 3.510642 2.176949 3.082818 5.507754 5.120763 4.540693 3.690032 6.900451 6.269328 2.171505 7.783611 7.514487 1.109580 2.548548 3.095291 7.414008 6.351968 2.913245 8.851397 8.434251 1.786269 0.000000 4.628796 4.688146 7.265787 4.124705 1.022148 4.959924 7.112554 6.311873 6.505562 4.890832 8.489196 7.094541 2.862549 9.079456 8.466835 2.121105 2.730360 3.272165 9.193416 6.802549 5.303977 10.164973 9.191799 2.986831 2.469264 0.000000 4.937668 5.266492 7.650534 5.467537 1.020623 5.647175 7.953361 7.388115 7.112011 5.979797 9.321125 8.328042 3.314854 10.076918 9.637187 2.131258 3.715302 3.450534 9.884683 8.177941 5.607178 11.144391 10.440903 2.325652 2.763695 1.708612 0.000000 0.9411477 0.3009137 0.2619831 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6759 LenP2D= 22124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.56D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -1102.92310145573 -1102.41906373228 0.504037723451 -1103.01822835249 -0.599164620214 -1103.21242341306 -0.194195060574 -1103.22453815635 -0.012114743289 -1103.24701993106 -0.022481774705 -1103.24821467863 -0.001194747570 -1103.24831129650 -0.000096617871 -1103.24834860999 -0.000037313494 -1103.24835152877 -0.000002918780 -1103.24841544657 -0.000063917800 -1103.24841559704 -0.000000150472 -1103.24841571010 -0.000000113058 -1103.24841583917 -0.000000129067 -1103.24841587252 -0.000000033347 -1103.24841587328 -0.000000000763 -1103.24841587336 -0.000000000082 -1103.24841587335 0.000000000013 -1103.24841587336 -0.000000000007 -1103.24841587 19 1.099875694965e+03 -5.014951709509e+03 1.601238430451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23259540e+00 3.62839002e-01 4.70019667e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.006198665 -0.007375814 -0.049013577 -0.012503701 -0.023647716 0.028166582 0.002536665 -0.083360719 -0.027810466 -0.048967575 0.062911576 0.038404970 0.005875420 -0.007573501 -0.004068972 0.014928493 0.008790992 0.006461093 -0.013804826 -0.000506308 0.001869877 -0.009988381 -0.007690319 -0.003487302 0.001454133 0.084560023 0.030912029 0.052859981 -0.064195792 -0.036306869 0.013969373 -0.006228032 -0.004453808 0.005984925 0.013436023 0.004680077 -0.014472767 0.017923011 0.003899340 0.010116490 -0.012661321 -0.007484129 -0.000812619 0.015936324 0.007365956 -0.012815359 0.000552682 0.006575720 -0.000978452 -0.004485240 -0.000651676 0.000916836 -0.004403343 0.003574040 0.000323581 -0.002094600 -0.001044352 -0.001322786 0.001764459 0.000902770 0.000626862 0.003418256 0.000034352 0.002779237 0.000300757 -0.000334625 0.002314786 0.001578823 0.000456459 0.002238727 0.005078840 0.000184830 0.000028161 0.002405607 -0.004521505 0.005399612 0.011922193 0.004199157 -0.012885483 -0.006356860 0.001490030 0.084560023 0.021982753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1103.27151580884 -1103.27172577097 -0.000209962128 -1103.27172324964 0.000002521331 -1103.27172716334 -0.000003913699 -1103.27162471743 0.000102445907 -1103.27162397975 0.000000737683 -1103.27162506345 -0.000001083707 -1103.27162513556 -0.000000072111 -1103.27162518653 -0.000000050965 -1103.27162518817 -0.000000001645 -1103.27162518823 -0.000000000052 -1103.27162518828 -0.000000000053 -1103.27162518828 0.000000000003 -1103.27162519 13 1.098866554164e+03 -4.971368882062e+03 1.580187917552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74109 1.22727 0.97880 1.00752 1.07659 0.87204 1.79644 1.80369 1.79361 0.21169 0.21032 0.21263 0.66722 0.76315 0.62458 0.58203 0.73496 0.53094 1.13236 0.85940 0.94783 0.91508 1.24532 1.02702 1.16656 0.44780 0.24786 0.39258 1.13256 0.85910 0.98116 0.86338 1.32757 1.05974 0.97079 0.41707 0.21278 0.33676 1.13255 0.85910 0.98005 0.86517 1.23621 1.13749 0.98638 0.35219 0.31530 0.30375 1.15923 0.83135 0.82463 0.74514 0.92825 1.06016 1.10667 0.17311 0.36099 0.39997 1.17449 0.81380 0.71271 0.76270 0.83506 0.86834 0.79720 0.09331 0.13545 0.15849 1.17435 0.81377 0.75567 0.46353 0.91709 0.89639 0.80013 -0.06684 -0.16966 0.15255 1.17436 0.81374 0.75609 0.47967 0.89949 0.90976 0.79635 -0.04145 -0.13219 0.11331 1.17460 0.81367 0.78757 0.32893 0.91184 0.86261 0.69455 0.17434 0.06725 0.18490 1.17460 0.81370 0.78765 0.32098 0.88921 0.85374 0.72625 0.11202 0.11982 0.12267 1.17439 0.81401 0.75660 0.55756 0.90534 0.92777 0.77376 0.06370 0.18016 0.20535 1.17439 0.81401 0.75622 0.55850 0.90790 0.92441 0.77655 0.07255 0.16611 0.21035 1.17444 0.81406 0.72864 0.76505 0.81455 0.86454 0.93405 0.11654 0.18168 0.21921 1.17444 0.81413 0.75999 0.53124 0.93721 0.88711 0.76800 0.15401 -0.01450 0.19731 1.17445 0.81413 0.76066 0.53193 0.91746 0.90992 0.76282 0.05193 0.09703 0.18589 1.17435 0.81434 0.73339 0.60434 0.83064 0.85974 0.93008 0.06754 0.12943 0.20344 0.50616 0.20516 0.50703 0.22758 0.51081 0.21152 0.51050 0.21094 0.47315 0.14852 0.51395 0.24332 0.51399 0.24356 0.51503 0.27376 0.51188 0.22788 0.50018 0.21973 0.50117 0.21578 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O N C C C C C C C C C C C H H H H H H H H H H H 0.165421 -0.381818 -0.160905 -0.168201 -0.589484 -0.351542 0.263011 0.230848 -0.000261 0.079358 -0.358643 -0.360972 -0.612756 -0.208950 -0.206221 -0.347288 0.288679 0.265392 0.277667 0.278561 0.378332 0.242724 0.242454 0.211210 0.260240 0.280084 0.283058 0.00000 8.49700894e-01 5.38736709e-01 -5.64047788e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1597 1.3693 -0.1434 2.5613 -72.0426 -102.6686 -106.9269 9.0773 -2.4022 -0.6567 21.8368 -8.7892 -13.0475 9.0773 -2.4022 -0.6567 53.6475 25.4514 40.6761 31.5701 2.5571 18.0003 23.2671 2.1430 29.0070 -0.1220 -3230.2870 -1014.3666 -536.1742 83.6873 -226.0323 77.7700 -105.0316 -52.3974 -93.2459 -827.3526 -784.4363 -261.1345 46.6771 -29.9967 -26.0820 0 -1103.2716252 4.471E-9 6.286E-5 16.2350984,-6.5345892,-9.7005092,6.7487616,-1.7859792,-0.4882168 C01 [X(C11H11N1O3S1)] 0.8497009 0.5387367 -0.0564048 @ 0.000036268 0.000001312 -0.000113004 0.000066474 0.000072398 -0.000131664 -0.000020384 0.000186652 0.000005496 0.000023914 -0.000068635 -0.000136718 -0.000045203 0.000067737 -0.000051507 0.000020758 -0.000069599 0.000299390 0.000069185 -0.000037020 -0.000098884 -0.000027931 0.000078006 -0.000018942 -0.000036743 -0.000167032 0.000027239 -0.000058604 -0.000053316 0.000144720 -0.000023257 0.000009510 0.000032884 -0.000003100 -0.000016027 0.000001896 -0.000070266 0.000081809 0.000074425 0.000000324 0.000011313 0.000016399 0.000013959 -0.000002961 -0.000010921 0.000057161 -0.000030716 0.000013341 -0.000045154 0.000009218 -0.000006033 -0.000001421 -0.000036968 -0.000015297 -0.000000841 -0.000002566 -0.000001806 -0.000011884 0.000002620 -0.000005867 -0.000019286 0.000005398 -0.000002502 0.000002692 0.000006458 0.000002950 0.000006986 -0.000005356 -0.000003578 0.000029401 0.000020468 -0.000009102 0.000026976 -0.000046955 -0.000034436 -0.000003557 -0.000008179 -0.000002034 0.000013533 -0.000007567 0.000023554 226.18759999999986 AuxInfo=1/0/N:14,15,11,12,16,13,7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27SOO1O1NCC3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1s2;;s7;s3s6s7;s4s6s8;s7;s8;s1;s11;s12s14;s5s13;s13;s13;s11;s12;s2;s14;s15;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000210924 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H11NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.18759999999986 0 1 AuxInfo=1/0/N:14,15,11,12,16,13,7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27SOO1O1NCC3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1s2;;s7;s3s6s7;s4s6s8;s7;s8;s1;s11;s12s14;s5s13;s13;s13;s11;s12;s2;s14;s15;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4984.inp" -scrdir="/scratch/" chk=000210924-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 000210924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000438 0.000085 0.091899 0.030311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.863287e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1189.0427374538 190 440 190 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.18759999999986 AuxInfo=1/0/N:14,15,11,12,16,13,7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27SOO1O1NCC3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1s2;;s7;s3s6s7;s4s6s8;s7;s8;s1;s11;s12s14;s5s13;s13;s13;s11;s12;s2;s14;s15;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.839830 0.000000 3.402687 2.949802 0.000000 3.474324 3.003704 4.817081 0.000000 4.182558 4.593718 6.978695 4.491771 0.000000 1.937790 1.428063 2.483661 2.506114 4.831836 0.000000 3.546235 3.597802 2.475359 3.605168 7.066372 2.450289 0.000000 3.557622 3.588608 3.591208 2.462889 6.428808 2.437883 1.422301 0.000000 2.764860 2.491864 1.257449 3.664790 6.327593 1.554407 1.485422 2.375733 0.000000 2.806885 2.480395 3.645283 1.256848 5.033053 1.543618 2.399642 1.496322 2.445671 0.000000 4.733254 4.928119 3.169916 4.877716 8.432216 3.831900 1.408934 2.466828 2.614840 3.736740 0.000000 4.750509 4.914817 4.872237 3.125078 7.328579 3.815627 2.462998 1.407792 3.712960 2.615027 2.877249 0.000000 1.904167 3.418590 5.084959 3.193573 2.445516 2.981047 4.923555 4.418704 4.312985 3.253953 6.212799 5.390836 0.000000 5.670440 5.953563 4.554820 5.228499 9.130012 4.811817 2.419127 2.808538 3.850292 4.289886 1.414558 2.469503 6.926834 0.000000 5.677386 5.947180 5.244532 4.516301 8.646062 4.804661 2.804295 2.419590 4.272277 3.856769 2.467526 1.415124 6.577582 1.422119 0.000000 2.882131 3.354444 5.557012 3.880570 1.472720 3.562286 5.876345 5.449310 4.993733 4.087351 7.235792 6.525477 1.542636 8.069532 7.764043 0.000000 2.478474 3.525459 5.355729 2.353138 2.715371 3.000706 4.725821 3.926748 4.387572 2.730132 6.021099 4.718869 1.103133 6.553037 6.002215 2.195224 0.000000 2.428775 4.467130 5.814980 4.075047 2.714285 3.908030 5.599928 5.119759 5.081400 4.132896 6.785494 5.969395 1.103419 7.436260 7.081956 2.192715 1.796982 0.000000 5.157277 5.344034 3.018154 5.778922 9.049854 4.357461 2.179047 3.458487 2.911028 4.577362 1.094351 3.971543 6.816290 2.195390 3.466957 7.763353 6.769188 7.365010 0.000000 5.187525 5.322378 5.763272 2.950219 7.162579 4.332993 3.454811 2.176788 4.551016 2.900236 3.971560 1.094380 5.449521 3.468767 2.196368 6.563836 4.606591 5.996233 5.065808 0.000000 3.054001 0.996088 2.574094 3.968850 5.058754 1.971723 3.920471 4.229505 2.567573 3.313508 5.134920 5.609527 3.912199 6.311436 6.507155 3.717885 4.242699 4.874957 5.351666 6.133419 0.000000 6.643114 6.973124 5.314716 6.314902 10.201186 5.849872 3.417097 3.903640 4.773667 5.384450 2.177311 3.452778 7.962717 1.095276 2.178787 9.126185 7.612854 8.424065 2.532018 4.364784 7.267536 0.000000 6.654463 6.963734 6.332544 5.264076 9.433640 5.839957 3.899540 3.416770 5.366719 4.775761 3.451007 2.177086 7.426206 2.178410 1.095399 8.649773 6.770537 7.871683 4.363220 2.532068 7.564353 2.493833 0.000000 3.056685 3.780466 5.634447 4.835108 2.105122 4.030403 6.327363 6.114557 5.286248 4.845859 7.632545 7.273999 2.173331 8.582409 8.426818 1.105219 3.098275 2.505383 8.029380 7.422303 3.863814 9.602311 9.358393 0.000000 3.032797 2.504508 5.060694 3.510642 2.176949 3.082818 5.507754 5.120763 4.540694 3.690033 6.900451 6.269328 2.171504 7.783612 7.514487 1.109579 2.548548 3.095291 7.414008 6.351968 2.913246 8.851396 8.434252 1.786269 0.000000 4.628796 4.688146 7.265787 4.124705 1.022147 4.959924 7.112554 6.311873 6.505562 4.890833 8.489196 7.094541 2.862549 9.079457 8.466835 2.121105 2.730360 3.272164 9.193416 6.802550 5.303977 10.164973 9.191800 2.986830 2.469264 0.000000 4.937668 5.266492 7.650534 5.467536 1.020624 5.647175 7.953361 7.388115 7.112012 5.979798 9.321125 8.328042 3.314854 10.076919 9.637187 2.131259 3.715302 3.450534 9.884683 8.177941 5.607179 11.144391 10.440903 2.325652 2.763695 1.708612 0.000000 C11H11NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.18759999999986 AuxInfo=1/0/N:14,15,11,12,16,13,7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27SOO1O1NCC3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1s2;;s7;s3s6s7;s4s6s8;s7;s8;s1;s11;s12s14;s5s13;s13;s13;s11;s12;s2;s14;s15;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9411476 0.3009137 0.2619831 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= 7503 NPrTT= 38043 LenC2= 6759 LenP2D= 22124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.56D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -1102.92971501021 -1102.28810438003 0.641610630186 -1102.80072772934 -0.512623349309 -1101.72347095383 1.077256775504 -1103.24658296382 -1.523112009987 -1103.25045440991 -0.003871446090 -1103.26890726331 -0.018452853399 -1103.27149634812 -0.002589084808 -1103.27161384036 -0.000117492246 -1103.27163644051 -0.000022600144 -1103.27164218432 -0.000005743812 -1103.27164423814 -0.000002053826 -1103.27166389816 -0.000019660014 -1103.27166393404 -0.000000035880 -1103.27166422180 -0.000000287767 -1103.27166431378 -0.000000091974 -1103.27166437061 -0.000000056830 -1103.27166437215 -0.000000001539 -1103.27166437229 -0.000000000144 -1103.27166437230 -0.000000000008 -1103.27166437 20 1.098866418661e+03 -4.971368400737e+03 1.580187580250e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121580. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.45D-15 1.19D-09 XBig12= 7.06D+02 1.20D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.45D-15 1.19D-09 XBig12= 1.57D+02 1.97D+00. 81 vectors produced by pass 2 Test12= 9.45D-15 1.19D-09 XBig12= 4.76D-01 8.08D-02. 81 vectors produced by pass 3 Test12= 9.45D-15 1.19D-09 XBig12= 5.34D-04 1.88D-03. 61 vectors produced by pass 4 Test12= 9.45D-15 1.19D-09 XBig12= 8.12D-08 2.34D-05. 16 vectors produced by pass 5 Test12= 9.45D-15 1.19D-09 XBig12= 8.10D-12 2.86D-07. 3 vectors produced by pass 6 Test12= 9.45D-15 1.19D-09 XBig12= 1.79D-15 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 404 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.923 -1.720 156.957 7.020 -4.012 96.120 426.137 -22.612 378.858 22.457 -26.280 194.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1465.800S 2017-11-20T11:03:35.000+01:00 -88.09037 -18.79310 -18.78701 -18.77971 -13.97211 -10.01505 -10.01292 -10.00737 -9.94942 -9.94891 -9.94632 -9.94571 -9.94495 -9.94356 -9.91939 -9.91907 -7.69075 -5.71415 -5.70904 -5.70038 -0.98982 -0.97395 -0.95911 -0.82799 -0.79713 -0.76765 -0.71686 -0.71599 -0.67320 -0.61538 -0.61276 -0.57803 -0.54201 -0.53499 -0.52458 -0.48565 -0.45778 -0.45454 -0.44397 -0.43350 -0.41885 -0.40715 -0.40512 -0.39561 -0.38911 -0.38289 -0.36850 -0.36462 -0.35531 -0.34352 -0.33880 -0.33331 -0.31943 -0.30712 -0.29391 -0.26674 -0.26375 -0.26210 -0.22881 -0.22151 -0.20630 -0.17439 -0.13066 -0.11398 -0.04621 -0.03078 0.00465 0.02521 0.04778 0.07636 0.08422 0.09102 0.10388 0.10662 0.11504 0.12193 0.13000 0.13199 0.14524 0.14630 0.16393 0.16957 0.18157 0.18528 0.19604 0.20458 0.21472 0.21831 0.23172 0.24177 0.26242 0.26496 0.27296 0.27395 0.28871 0.29119 0.30070 0.30934 0.31650 0.32385 0.33385 0.34131 0.34393 0.34542 0.34998 0.36079 0.36921 0.37342 0.38808 0.40865 0.41042 0.41699 0.42674 0.42782 0.43839 0.44966 0.45895 0.47501 0.50346 0.50434 0.51384 0.52841 0.54498 0.54893 0.57449 0.58790 0.58905 0.60782 0.63176 0.64913 0.65693 0.66748 0.67509 0.69474 0.71349 0.73405 0.76432 0.78214 0.80385 0.81799 0.82754 0.83494 0.86464 0.88694 0.90083 0.91391 0.94096 0.94443 0.95349 0.96782 0.97376 0.99227 1.00349 1.05114 1.07701 1.08665 1.09921 1.14213 1.14985 1.16737 1.19709 1.21848 1.23286 1.26903 1.27906 1.39714 1.43067 1.65283 1.68396 1.71612 5.15324 5.17016 5.27588 7.44302 22.25218 22.46339 22.51144 22.54156 22.54482 22.55173 22.63044 22.63842 22.66351 22.66916 22.75630 31.45862 41.50065 41.51757 41.54511 191.68088 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O N C C C C C C C C C C C H H H H H H H H H H H 0.165308 -0.381833 -0.160879 -0.168243 -0.589441 -0.351563 0.262876 0.231006 -0.000355 0.079518 -0.358532 -0.360985 -0.612819 -0.208956 -0.206237 -0.347285 0.288682 0.265425 0.277642 0.278544 0.378330 0.242747 0.242454 0.211212 0.260255 0.280076 0.283050 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O N C C C C C C C C C C C 0.165308 -0.003503 -0.160879 -0.168243 -0.026314 -0.351563 0.262876 0.231006 -0.000355 0.079518 -0.080890 -0.082441 -0.058711 0.033791 0.036217 0.124183 0.00000 -8.52398815e-01 -4.87166699e-01 -2.27019529e-01 2.44922617e+02 -1.71994914e+00 1.56957437e+02 7.02019206e+00 -4.01180323e+00 9.61196544e+01 -7.8536 -0.0018 -0.0017 -0.0012 6.8746 11.3645 31.6292 43.2879 73.3711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0856 43.2160 73.2706 87.9602 114.3137 135.4413 158.4485 160.9339 192.4349 218.2269 234.0203 238.4675 253.7718 289.6950 331.7631 381.7316 407.7753 410.1007 442.4441 450.1757 519.5173 536.5754 536.8665 579.8467 653.2125 669.5660 689.2160 696.9335 753.9230 758.4885 796.8439 822.1603 849.0769 909.4079 928.8375 931.4659 971.4280 982.0098 1011.1761 1014.8647 1034.9177 1080.1332 1089.5274 1100.9695 1129.4102 1174.3301 1182.1808 1224.0691 1244.0044 1282.2897 1283.9685 1315.7445 1329.8468 1370.4552 1407.8562 1429.7295 1452.0550 1453.5211 1486.8006 1591.9467 1597.4433 1626.3182 1635.1953 1653.1533 2967.3703 3026.7173 3049.9560 3106.9256 3139.3195 3153.1891 3164.9810 3174.1795 3495.4514 3497.6583 3629.7358 4.5600 5.9102 6.2169 2.0519 4.1593 6.3511 1.1234 9.3486 4.8486 3.5193 4.2874 6.0904 4.5899 5.9202 6.8294 4.5994 3.9557 1.5485 4.4757 4.5973 7.3008 1.3674 8.2694 7.6831 4.9449 5.2074 6.2257 6.6128 1.3335 1.4665 3.8989 3.2880 5.6875 1.4651 1.4435 8.5438 3.8348 1.4310 1.3638 2.0782 3.1358 2.4327 1.4536 2.5219 3.3089 1.1479 2.0279 1.3191 3.1197 1.4173 1.4443 1.1142 1.7266 1.3117 7.2849 1.0875 2.6260 2.5054 1.0810 7.7694 7.4556 9.1956 1.1136 11.7923 1.0650 1.0576 1.0981 1.1075 1.0866 1.0904 1.0956 1.1004 1.0649 1.0449 1.0997 0.0024 0.0065 0.0197 0.0094 0.0320 0.0686 0.0166 0.1427 0.1058 0.0987 0.1383 0.2041 0.1742 0.2927 0.4429 0.3949 0.3875 0.1534 0.5162 0.5489 1.1610 0.2320 1.4043 1.5220 1.2431 1.3755 1.7424 1.8924 0.4466 0.4971 1.4586 1.3094 2.4158 0.7139 0.7338 4.3675 2.1321 0.8131 0.8216 1.2611 1.9788 1.6722 1.0167 1.8010 2.4868 0.9327 1.6698 1.1645 2.8445 1.3730 1.4029 1.1364 1.7991 1.4514 8.5073 1.3098 3.2622 3.1186 1.4080 11.6009 11.2094 14.3299 1.7544 18.9878 5.5250 5.7085 6.0182 6.2988 6.3092 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