Gaussian 09 GINC-KIMIK2067 CBGUSER 000284524 EM64L-G09RevD.01 29-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 196.18149999999991 0 1 AuxInfo=1/0/N:14,12,13,5,10,11,6,4,8,9,7,2,3,1/E:(2,3)(5,6)(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1/rA:26SO1O1CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1s6;s7;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4634.inp" -scrdir="/scratch/" chk=000284524.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284524 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 2 3 4 7 5 15 16 6 17 18 7 19 20 8 9 21 10 11 12 22 13 23 14 24 14 25 26 1.4513 1.4506 1.7723 1.7479 1.5263 1.106 1.1072 1.5444 1.1092 1.1062 1.4944 1.1096 1.1116 1.3305 1.4787 1.099 1.4028 1.4029 1.3975 1.0892 1.3974 1.0891 1.3988 1.0893 1.3988 1.0892 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 2 2 2 3 3 4 1 1 1 5 5 15 4 4 4 6 6 17 5 5 5 7 7 19 1 1 6 7 7 9 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 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 14 14 14 3 4 7 4 7 7 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 6 8 8 9 21 21 10 11 11 12 22 22 13 23 23 14 24 24 14 25 25 13 26 26 118.1372 109.2392 109.6544 109.6682 109.8586 98.4949 105.7741 112.3995 111.5066 111.4858 111.5358 104.2906 110.1884 110.0121 110.8436 109.8001 110.2575 105.6463 109.8698 110.4065 110.5834 111.1711 109.4835 105.2436 108.9393 124.144 126.9129 123.9584 122.158 113.8835 119.7316 120.114 120.1459 119.7307 120.0704 120.1989 119.745 119.9843 120.2695 120.2115 119.8027 119.9856 120.1989 119.8247 119.9763 119.9677 120.0144 120.0178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 2 2 2 3 3 3 7 7 7 2 2 3 3 4 4 1 1 1 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 1 1 6 6 7 7 21 21 8 8 11 11 8 8 10 10 9 9 22 22 9 9 23 23 10 10 24 24 11 11 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 15 16 5 15 16 5 15 16 6 8 6 8 6 8 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 1 8 1 8 1 8 9 21 9 21 10 11 10 11 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 -127.8185 110.3048 -6.3987 101.249 -20.6278 -137.3313 -13.4678 -135.3445 107.952 112.0102 -67.3308 -116.5818 64.0772 -2.0141 178.6449 24.9414 -96.2584 147.2673 147.4034 26.2035 -90.2708 -96.4595 142.3406 25.8663 -27.624 -150.5927 93.3436 93.7022 -29.2664 -145.3301 -150.2949 86.7365 -29.3272 17.0275 -163.6547 139.5447 -41.1375 -104.5999 74.718 179.9331 0.0755 0.7127 -179.1449 -101.4786 79.5802 78.3896 -100.5515 -179.0874 0.958 -0.1466 179.8988 178.9026 -0.6953 -0.0341 -179.632 0.1889 -179.9657 -179.8566 -0.0112 0.1735 -179.7173 179.7702 -0.1207 -0.0503 179.8007 -179.8955 -0.0444 -0.1319 -179.983 179.7588 -0.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5814 LenP2D= 19440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.05D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00384 0.00628 0.00925 0.01930 0.02038 0.02093 0.02094 0.02108 0.02113 0.02119 0.02124 0.02165 0.02445 0.02722 0.03035 0.03273 0.04617 0.04904 0.05423 0.05575 0.05868 0.07278 0.07755 0.07854 0.08417 0.09248 0.09305 0.10843 0.11304 0.12465 0.15719 0.15970 0.15998 0.16002 0.16032 0.16048 0.20054 0.21206 0.21444 0.22008 0.22423 0.22846 0.23898 0.24012 0.26112 0.28060 0.29111 0.30710 0.32164 0.32558 0.32756 0.32915 0.32998 0.33067 0.33388 0.33919 0.34900 0.34929 0.34948 0.35053 0.35956 0.41158 0.41755 0.43536 0.45763 0.46030 0.48154 0.49010 0.59899 0.63796 0.92460 RFO step: Lambda=-2.32839821D-07. 1 2 3 0.00177847 0.00000146 0.00000000 0.00000212 0.00000188 0.00000188 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 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 A48 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 D69 D70 D71 3.08856 3.09858 3.67350 3.63625 2.89631 2.07621 2.08125 2.96933 2.08614 2.08561 2.84964 2.09039 2.09469 2.56282 2.78295 2.08290 2.69479 2.69523 2.66244 2.07249 2.66356 2.06537 2.67312 2.06977 2.67437 2.07050 2.07001 2.09387 2.01489 1.92984 1.85358 1.93101 1.57030 1.75988 1.85048 1.83772 2.01304 2.00770 1.96487 1.92200 1.89916 1.92804 1.91433 1.91472 1.88513 1.93268 1.90284 1.91682 1.93917 1.89798 1.87341 1.88997 2.01640 2.37251 2.25653 2.01970 2.00667 2.05121 2.16919 2.06279 2.11397 2.07805 2.09116 2.10514 2.10093 2.07703 2.09466 2.09230 2.09622 2.10264 2.08926 2.09128 2.08715 2.09842 2.09761 -2.64445 1.53471 -0.55125 1.27225 -0.83177 -2.91774 -0.67422 -2.77825 1.41897 2.46121 -0.59691 -1.45952 1.76556 0.41385 -2.64426 0.78847 -1.31031 2.90620 2.77254 0.67376 -1.39292 -1.17835 3.00605 0.93937 -0.52523 -2.66386 1.57120 1.56437 -0.57427 -2.62239 -2.65088 1.49367 -0.55445 -0.02512 3.00807 2.09221 -1.15778 -2.13277 0.90043 3.12058 0.00596 0.09307 -3.02155 -3.06741 0.07318 0.04737 -3.09522 3.13541 -0.00443 -0.00524 3.13810 -3.13672 0.01944 0.00387 -3.12315 0.00241 -3.14092 -3.14095 -0.00109 0.00032 -3.13725 3.12754 -0.01003 0.00190 3.13953 -3.13796 -0.00033 -0.00326 -3.14089 3.13431 -0.00333 0.00015 0.00017 -0.00006 -0.00013 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00002 0.00006 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00003 0.00005 -0.00008 -0.00008 0.00005 0.00003 0.00003 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 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 0.00018 0.00022 0.00011 -0.00044 -0.00020 0.00000 0.00000 0.00013 0.00008 -0.00001 -0.00007 0.00004 -0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 0.00009 -0.00028 -0.00004 0.00031 0.00006 -0.00021 -0.00025 -0.00002 -0.00001 -0.00005 0.00028 0.00000 -0.00005 -0.00009 0.00038 -0.00003 0.00001 -0.00022 -0.00008 -0.00008 -0.00004 0.00018 0.00004 -0.00002 -0.00007 0.00016 -0.00003 -0.00017 0.00024 -0.00007 0.00004 -0.00006 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00073 -0.00055 -0.00054 -0.00090 -0.00073 -0.00071 -0.00094 -0.00077 -0.00075 0.00097 0.00033 0.00111 0.00047 0.00138 0.00073 0.00025 0.00038 0.00049 0.00006 0.00018 0.00029 0.00030 0.00043 0.00053 0.00073 0.00060 0.00070 0.00056 0.00044 0.00054 0.00028 0.00015 0.00025 -0.00143 -0.00059 -0.00147 -0.00062 -0.00136 -0.00051 0.00050 0.00053 -0.00038 -0.00035 0.00167 0.00208 0.00165 0.00206 0.00026 0.00004 -0.00013 -0.00035 -0.00007 -0.00022 0.00035 0.00020 -0.00013 -0.00007 0.00009 0.00016 -0.00032 -0.00014 -0.00017 0.00000 0.00018 0.00001 0.00011 -0.00006 0.00005 0.00022 -0.00013 0.00004 0.00017 0.00017 -0.00013 -0.00042 0.00004 0.00004 -0.00003 0.00003 0.00001 -0.00003 0.00009 -0.00006 0.00004 0.00002 0.00019 -0.00004 0.00002 -0.00004 0.00003 0.00003 0.00007 0.00004 0.00007 0.00003 0.00002 0.00003 0.00002 0.00013 -0.00009 0.00007 0.00002 -0.00014 -0.00005 0.00000 0.00008 -0.00032 -0.00001 0.00034 -0.00014 -0.00009 -0.00002 0.00023 0.00009 -0.00013 -0.00008 -0.00008 0.00008 0.00007 0.00016 -0.00009 -0.00013 0.00007 0.00019 -0.00029 -0.00029 0.00011 0.00017 0.00009 -0.00012 0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00006 0.00005 -0.00002 -0.00002 0.00004 -0.00029 -0.00032 -0.00004 -0.00041 -0.00044 -0.00016 -0.00026 -0.00028 -0.00001 0.00027 0.00060 0.00038 0.00071 0.00037 0.00070 0.00004 -0.00001 -0.00003 0.00014 0.00009 0.00007 0.00028 0.00024 0.00021 0.00025 0.00005 0.00013 0.00023 0.00003 0.00010 0.00011 -0.00009 -0.00002 -0.00038 -0.00076 -0.00023 -0.00061 -0.00035 -0.00073 -0.00044 0.00000 -0.00004 0.00041 -0.00010 -0.00045 -0.00054 -0.00089 -0.00009 0.00014 0.00024 0.00047 -0.00017 0.00015 -0.00052 -0.00020 0.00011 -0.00010 -0.00012 -0.00033 0.00045 0.00010 0.00013 -0.00022 -0.00018 -0.00007 0.00003 0.00014 -0.00009 -0.00021 0.00026 0.00015 0.00035 0.00040 -0.00002 -0.00087 -0.00015 0.00004 -0.00003 0.00016 0.00009 -0.00004 0.00002 -0.00003 0.00001 0.00002 0.00019 -0.00005 0.00000 -0.00004 0.00001 0.00001 0.00005 0.00000 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00021 -0.00037 0.00002 0.00034 -0.00007 -0.00025 -0.00025 0.00006 -0.00033 -0.00006 0.00061 -0.00014 -0.00012 -0.00012 0.00060 0.00005 -0.00012 -0.00030 -0.00015 -0.00001 0.00002 0.00034 -0.00005 -0.00015 0.00001 0.00034 -0.00032 -0.00047 0.00035 0.00010 0.00013 -0.00018 0.00005 -0.00002 0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00003 -0.00102 -0.00087 -0.00057 -0.00132 -0.00117 -0.00087 -0.00120 -0.00105 -0.00075 0.00124 0.00093 0.00150 0.00118 0.00175 0.00143 0.00029 0.00038 0.00046 0.00019 0.00028 0.00036 0.00058 0.00066 0.00074 0.00098 0.00065 0.00083 0.00079 0.00047 0.00064 0.00038 0.00006 0.00023 -0.00182 -0.00135 -0.00170 -0.00123 -0.00172 -0.00125 0.00006 0.00053 -0.00041 0.00006 0.00157 0.00164 0.00111 0.00117 0.00018 0.00018 0.00012 0.00012 -0.00024 -0.00006 -0.00017 0.00001 -0.00003 -0.00017 -0.00003 -0.00017 0.00014 -0.00004 -0.00004 -0.00021 -0.00001 -0.00006 0.00013 0.00008 -0.00005 0.00001 0.00013 0.00019 3.08891 3.09897 3.67348 3.63538 2.89615 2.07625 2.08121 2.96949 2.08623 2.08558 2.84966 2.09036 2.09470 2.56284 2.78314 2.08285 2.69478 2.69519 2.66245 2.07250 2.66361 2.06537 2.67316 2.06978 2.67435 2.07051 2.07002 2.09409 2.01452 1.92986 1.85392 1.93093 1.57005 1.75964 1.85055 1.83738 2.01298 2.00831 1.96473 1.92188 1.89904 1.92864 1.91439 1.91460 1.88483 1.93252 1.90284 1.91684 1.93951 1.89792 1.87326 1.88998 2.01674 2.37219 2.25606 2.02005 2.00678 2.05133 2.16901 2.06284 2.11396 2.07807 2.09116 2.10510 2.10096 2.07703 2.09465 2.09233 2.09621 2.10266 2.08921 2.09130 2.08714 2.09840 2.09763 -2.64547 1.53384 -0.55183 1.27094 -0.83294 -2.91861 -0.67542 -2.77930 1.41822 2.46245 -0.59598 -1.45802 1.76674 0.41560 -2.64283 0.78877 -1.30993 2.90665 2.77273 0.67403 -1.39257 -1.17777 3.00671 0.94011 -0.52425 -2.66321 1.57202 1.56516 -0.57380 -2.62175 -2.65050 1.49373 -0.55422 -0.02694 3.00672 2.09051 -1.15901 -2.13449 0.89918 3.12064 0.00649 0.09266 -3.02149 -3.06584 0.07482 0.04848 -3.09405 3.13559 -0.00425 -0.00513 3.13822 -3.13696 0.01938 0.00370 -3.12315 0.00238 -3.14109 -3.14098 -0.00126 0.00046 -3.13729 3.12750 -0.01024 0.00189 3.13947 -3.13782 -0.00025 -0.00330 -3.14088 3.13444 -0.00314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000029 0.005812 0.001779 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.258968e-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 1 1 1 1 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 2 3 4 7 5 15 16 6 17 18 7 19 20 8 9 21 10 11 12 22 13 23 14 24 14 25 26 1.6344 1.6397 1.9439 1.9242 1.5327 1.0987 1.1013 1.5713 1.1039 1.1037 1.508 1.1062 1.1085 1.3562 1.4727 1.1022 1.426 1.4263 1.4089 1.0967 1.4095 1.0929 1.4146 1.0953 1.4152 1.0957 1.0954 -DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A48 2 2 2 3 3 4 1 1 1 5 5 15 4 4 4 6 6 17 5 5 5 7 7 19 1 1 6 7 7 9 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 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 14 14 14 3 4 7 4 7 7 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 6 8 8 9 21 21 10 11 11 12 22 22 13 23 23 14 24 24 14 25 25 13 26 26 119.9702 115.445 110.5718 106.2024 110.6386 89.9715 100.834 106.025 105.2934 115.3388 115.0325 112.5788 110.1226 108.8138 110.4684 109.6833 109.7054 108.0098 110.7342 109.0248 109.8254 111.1062 108.7461 107.3384 108.2873 115.5314 135.935 129.2897 115.7203 114.974 117.5254 124.2853 118.1893 121.1216 119.0635 119.8147 120.6158 120.3742 119.0049 120.0151 119.8801 120.1048 120.4724 119.7057 119.8214 119.585 120.2306 120.184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-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 D68 D69 D70 2 2 2 3 3 3 7 7 7 2 2 3 3 4 4 1 1 1 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 1 1 6 6 7 7 21 21 8 8 11 11 8 8 10 10 9 9 22 22 9 9 23 23 10 10 24 24 11 11 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 15 16 5 15 16 5 15 16 6 8 6 8 6 8 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 1 8 1 8 1 8 9 21 9 21 10 11 10 11 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 -151.5156 87.9324 -31.5845 72.8948 -47.6572 -167.1741 -38.6301 -159.1821 81.301 141.0167 -34.2003 -83.6241 101.1589 23.7121 -151.5049 45.1763 -75.0751 166.5128 158.8549 38.6035 -79.8086 -67.5148 172.2339 53.8218 -30.0934 -152.6282 90.023 89.6318 -32.903 -150.2518 -151.8841 85.5811 -31.7678 -1.4396 172.3497 119.8749 -66.3359 -122.1987 51.5906 178.796 0.3414 5.3326 -173.122 -175.7499 4.1929 2.7142 -177.343 179.646 -0.2537 -0.3004 179.8 -179.7209 1.1141 0.2215 -178.9435 0.1378 -179.9613 -179.9633 -0.0624 0.0184 -179.7509 179.1947 -0.5747 0.1089 179.8819 -179.7917 -0.0187 -0.1866 -179.9598 179.5825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.18149999999991 AuxInfo=1/0/N:14,12,13,5,10,11,6,4,8,9,7,2,3,1/E:(2,3)(5,6)(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1/rA:26SO1O1CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1s6;s7;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451252 0.000000 1.450619 2.489177 0.000000 1.772287 2.634801 2.641192 0.000000 2.634647 3.688831 3.458932 1.526315 0.000000 2.642689 3.566199 3.607581 2.518293 1.544395 0.000000 1.747877 2.620603 2.623354 2.666698 2.487408 1.494386 0.000000 2.726860 3.288958 3.268810 3.967641 3.761633 2.528174 1.330482 0.000000 4.121782 4.670710 4.658858 5.104220 4.523181 3.054179 2.480825 1.478663 0.000000 5.001428 5.220482 5.749697 5.948594 5.390719 3.858783 3.427675 2.492343 1.402815 0.000000 4.905348 5.728796 5.177919 5.711075 4.898481 3.558913 3.281132 2.497197 1.402868 2.431576 0.000000 6.328339 6.606227 7.031828 7.155516 6.412043 4.870740 4.679484 3.773799 2.421832 1.397481 2.800386 0.000000 6.253604 7.013734 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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6.2737 14.2190 -3637.4333 -644.8649 -437.1314 -148.6486 -19.9303 -67.2993 23.3916 -29.6308 -6.4438 -815.2836 -751.0052 -179.5586 -21.1967 4.2930 -42.5411 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 0 196.18149999999991 AuxInfo=1/0/N:14,12,13,5,10,11,6,4,8,9,7,2,3,1/E:(2,3)(5,6)(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1/rA:26SO1O1CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1s6;s7;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634394 0.000000 1.639697 2.835022 0.000000 1.943935 3.029888 2.871636 0.000000 2.692204 4.118172 3.253408 1.532660 0.000000 2.792411 4.077811 3.573421 2.544618 1.571303 0.000000 1.924221 2.929849 2.935206 2.734553 2.533909 1.507965 0.000000 2.791304 3.201039 3.755884 3.968227 3.876928 2.655597 1.356187 0.000000 4.241885 4.600389 5.122715 5.205664 4.852089 3.375054 2.556843 1.472671 0.000000 5.200971 5.192186 6.064234 6.380915 6.198612 4.769575 3.780395 2.478577 1.426021 0.000000 5.038954 5.682099 5.841963 5.599196 4.887320 3.316555 3.138593 2.563070 1.426253 2.447300 0.000000 6.559458 6.584505 7.393382 7.619566 7.296551 5.785155 5.009362 3.787701 2.468886 1.408902 2.828431 0.000000 6.430113 6.975649 7.210496 6.977190 6.220277 4.658695 4.542227 3.840117 2.463427 2.818057 1.409494 2.445510 0.000000 7.089828 7.369097 7.897721 7.882229 7.310754 5.744520 5.322154 4.324388 2.853554 2.445371 2.452073 1.414553 1.415214 0.000000 2.482976 3.446739 2.944520 1.098683 2.235503 3.516341 3.696226 4.916965 6.218758 7.363684 6.644545 8.637526 8.032605 8.936513 0.000000 2.474117 3.042914 3.757192 1.101348 2.233943 2.914487 3.033357 4.084211 5.229707 6.323964 5.643581 7.524610 6.961892 7.806504 1.830100 0.000000 2.964862 4.548004 2.921757 2.158476 1.103939 2.203676 3.030852 4.353840 5.352667 6.694284 5.379604 7.799170 6.703812 7.808411 2.453665 3.114270 0.000000 3.710867 5.012420 4.315906 2.179481 1.103660 2.203755 3.433719 4.716845 5.523245 6.896942 5.345086 7.892575 6.579454 7.760194 2.719958 2.556004 1.786096 0.000000 3.547097 4.935167 3.931814 3.447481 2.196779 1.106185 2.167707 3.077690 3.507560 4.919651 3.155438 5.794833 4.395123 5.584275 4.289790 3.962915 2.378217 2.704501 0.000000 3.546067 4.563006 4.576355 3.046778 2.208872 1.108462 2.139396 2.969743 3.367205 4.727246 3.085093 5.598864 4.301857 5.428530 4.085955 3.038203 3.070500 2.388340 1.784142 0.000000 2.765648 2.669402 3.700682 4.304862 4.544410 3.559355 2.086044 1.102223 2.180439 2.611133 3.500718 4.019246 4.643474 4.856822 5.135069 4.387777 4.970348 5.460829 4.055258 3.932428 0.000000 5.077062 4.775600 5.927761 6.473697 6.527540 5.238976 4.014338 2.662128 2.180772 1.096712 3.440859 2.173541 3.914769 3.438286 7.382894 6.402344 7.003650 7.316092 5.512993 5.304321 2.317711 0.000000 4.803662 5.706789 5.538053 5.054276 4.120810 2.589570 2.894157 2.821869 2.192065 3.445967 1.092947 3.921144 2.162206 3.434150 6.076966 5.178819 4.586656 4.469305 2.271968 2.338773 3.896575 4.355272 0.000000 7.356327 7.204055 8.177031 8.524464 8.299478 6.815465 5.938962 4.651386 3.457689 2.173057 3.923701 1.095277 3.440108 2.180556 9.521568 8.395423 8.800230 8.923706 6.856520 6.640100 4.683404 2.499837 5.016406 0.000000 7.154752 7.835336 7.885100 7.488355 6.564014 5.058220 5.232928 4.730523 3.453185 3.913707 2.172031 3.438439 1.095661 2.178422 8.533574 7.488218 7.019143 6.776633 4.657886 4.616534 5.619628 5.010415 2.482419 4.346154 0.000000 8.184018 8.447357 8.975781 8.938377 8.320931 6.753393 6.403927 5.419639 3.948952 3.438987 3.443732 2.182007 2.182104 1.095401 9.999456 8.840655 8.813991 8.714059 6.537734 6.383034 5.928746 4.344081 4.334797 2.515439 2.510834 0.000000 1.3690561 0.3066334 0.2681903 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5748 LenP2D= 19028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.14D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -973.275631985861 -973.261549171244 0.014082814617 -973.653341029038 -0.391791857794 -973.726636481277 -0.073295452238 -973.785053189634 -0.058416708357 -973.785979023656 -0.000925834023 -973.786274504769 -0.000295481113 -973.786312269633 -0.000037764864 -973.786314638624 -0.000002368992 -973.786264994612 0.000049644012 -973.786265135221 -0.000000140609 -973.786265113624 0.000000021597 -973.786265237650 -0.000000124026 -973.786265253581 -0.000000015931 -973.786265254346 -0.000000000765 -973.786265254337 0.000000000009 -973.786265254352 -0.000000000015 -973.786265254 17 9.717419771042e+02 -4.265533166917e+03 1.330687729788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29141052e+00 -2.12093458e+00 -6.02744534e-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 16 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.035622585 -0.087173562 -0.029255963 0.038510898 0.132593110 -0.132735176 0.040402406 0.039553212 0.183969902 0.034856295 -0.057927216 -0.021318112 0.000420508 -0.021143125 0.004993874 -0.014969449 -0.014141761 -0.008240149 -0.037328178 -0.034433059 -0.006907330 -0.008961810 0.022046779 0.007371076 0.008582355 0.000570345 -0.000123612 0.001253529 0.004235479 -0.005356081 0.002553136 -0.003451398 0.005394878 -0.006071698 0.002882797 -0.008585909 -0.005017987 -0.005970674 0.007650726 -0.010346634 -0.003125221 -0.000732062 -0.006030454 0.007998749 0.004733838 -0.007707726 0.008502279 0.000739687 -0.000955389 0.003454665 -0.001222733 -0.000472242 0.002188361 0.000543306 0.002604780 0.002574053 -0.001786181 0.001769672 0.000580629 0.001242923 0.006475425 0.000827017 -0.000640696 0.002269332 0.002499377 -0.002773498 0.002755550 -0.000552570 0.003651700 -0.002387437 0.001094663 -0.003514897 -0.001953543 -0.002390042 0.003239142 -0.004628755 -0.001292889 -0.000338650 0.183969902 0.034650728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -973.876776891885 -973.876814584410 -0.000037692526 -973.876803376828 0.000011207583 -973.876815226972 -0.000011850145 -973.876815624836 -0.000000397864 -973.876815730573 -0.000000105737 -973.876815737627 -0.000000007054 -973.876815737909 -0.000000000282 -973.876815737940 -0.000000000031 -973.876815737959 -0.000000000019 -973.876815738 10 9.699410161638e+02 -4.184702602669e+03 1.291697611076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.274383 -18.754397 -18.748303 -9.956346 -9.954166 -9.943955 -9.939632 -9.939169 -9.937308 -9.925541 -9.924636 -9.924212 -9.923539 -9.922809 -7.867305 -5.887234 -5.885540 -5.883829 -0.952791 -0.860960 -0.801539 -0.787260 -0.738903 -0.695016 -0.690198 -0.675082 -0.625480 -0.569667 -0.563517 -0.554335 -0.507025 -0.474518 -0.464861 -0.453024 -0.441394 -0.418973 -0.414189 -0.399592 -0.397863 -0.391795 -0.381277 -0.373954 -0.357929 -0.351829 -0.346243 -0.336138 -0.325084 -0.315034 -0.286895 -0.244404 -0.235963 -0.234506 -0.227997 -0.220144 -0.213714 -0.094113 -0.067697 -0.054763 -0.031893 -0.015571 0.004278 0.035455 0.066408 0.073141 0.081868 0.086116 0.100887 0.113217 0.118855 0.121889 0.124613 0.138873 0.152169 0.157883 0.166572 0.169955 0.183719 0.198362 0.210351 0.217396 0.221721 0.240082 0.246577 0.256639 0.262206 0.269931 0.278542 0.284111 0.295911 0.303468 0.313886 0.320800 0.330099 0.345789 0.355678 0.359604 0.361582 0.369331 0.375967 0.381492 0.391561 0.401712 0.403900 0.415987 0.420327 0.434418 0.453999 0.462112 0.474435 0.490965 0.521362 0.543779 0.548779 0.565666 0.592984 0.605792 0.611264 0.625417 0.639521 0.649689 0.667661 0.694567 0.721997 0.729895 0.756750 0.771555 0.797414 0.814925 0.849090 0.885693 0.895755 0.904936 0.911588 0.936526 0.960596 0.970192 0.984224 1.029469 1.036701 1.056250 1.084342 1.096125 1.115533 1.136672 1.162635 1.174709 1.198377 1.271393 1.302897 1.365027 1.395108 1.412326 1.469117 1.490286 5.093998 5.111753 5.153348 7.389740 22.282613 22.455846 22.505348 22.537244 22.557460 22.588929 22.621225 22.639410 22.671998 22.754845 22.762832 41.426063 41.442456 191.630624 121.097830 29.119451 29.119933 15.953772 15.955171 15.957113 15.955124 15.957617 15.953437 15.954398 15.955742 15.955751 15.954550 15.955736 18.404620 17.467180 17.471836 17.475608 2.572000 2.845779 1.518092 1.549368 1.538157 1.582284 1.619696 1.907853 1.894353 1.481395 1.487143 1.711412 1.526538 1.282046 1.086619 1.377736 1.287739 1.475514 1.331294 1.588572 1.371208 1.222716 1.881018 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15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74104 1.22736 0.97793 1.00543 1.12899 0.63487 1.79826 1.79697 1.79631 0.20963 0.20936 0.20817 0.71011 0.69697 0.70213 0.53242 0.44289 0.30145 1.13288 0.85890 0.97929 1.02014 1.22499 1.04613 0.98347 0.51430 0.41156 0.38684 1.13288 0.85893 0.97709 1.02329 1.16759 1.20976 0.87583 0.48298 0.49846 0.32784 1.17439 0.81410 0.72781 0.73742 0.93006 0.76446 0.92981 0.22234 0.08375 0.18457 1.17427 0.81424 0.72180 0.64033 0.84269 0.90518 0.91742 0.06979 0.19006 0.16197 1.17425 0.81420 0.72208 0.65937 0.87964 0.85955 0.93949 0.12768 0.10187 0.22608 1.17449 0.81384 0.74276 0.56325 0.83290 0.86795 0.83300 -0.03875 -0.05718 0.23463 1.17437 0.81390 0.75025 0.60513 0.91048 0.94498 0.76054 -0.08505 0.19406 0.21434 1.17438 0.81393 0.75892 0.41913 0.89875 0.90598 0.79300 -0.11546 -0.24850 0.15272 1.17441 0.81402 0.75484 0.55687 0.92442 0.91413 0.76618 0.07054 0.17598 0.23373 1.17438 0.81399 0.75247 0.56460 0.93117 0.90503 0.77523 0.06253 0.13996 0.23593 1.17441 0.81413 0.75460 0.53996 0.92617 0.91086 0.76925 0.05341 0.07382 0.22335 1.17441 0.81410 0.75457 0.53282 0.91688 0.91784 0.77077 -0.00266 0.13877 0.22826 1.17443 0.81415 0.75737 0.53545 0.94139 0.89405 0.76176 0.14159 0.00221 0.20920 0.50517 0.20512 0.50533 0.22143 0.50921 0.22387 0.50985 0.25024 0.50769 0.24181 0.50703 0.24911 0.50661 0.22945 0.51486 0.24580 0.52057 0.24057 0.51537 0.25051 0.51562 0.25494 0.51525 0.24999 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 S O O C C C C C C C C C C C H H H H H H H H H H H H 0.879713 -0.558518 -0.554649 -0.568702 -0.437746 -0.504213 0.033105 -0.282994 0.447151 -0.385118 -0.355302 -0.239971 -0.245767 -0.231602 0.289708 0.273246 0.266926 0.239914 0.250508 0.243852 0.263941 0.239342 0.238864 0.234118 0.229444 0.234751 0.00000 -1.46067639e+00 -2.34353203e+00 -2.69902636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7127 -5.9567 -0.6860 7.0524 -87.0546 -87.4561 -98.8094 -19.4444 -3.1762 -1.6985 4.0521 3.6506 -7.7027 -19.4444 -3.1762 -1.6985 -135.7062 -26.7542 34.0012 -49.3637 -60.0379 -12.8063 -30.3174 -17.1813 14.1444 12.5893 -3897.1674 -836.8776 -320.2423 -161.3000 -81.6313 -37.4530 76.0857 -32.3625 86.5588 -854.4260 -848.8482 -208.5962 -3.2957 10.8851 -33.8661 0 -973.8768157 5.538E-9 5.097E-5 3.0126108,2.7141341,-5.7267449,-14.4564445,-2.3614626,-1.2628032 C01 [X(C11H12O2S1)] -1.4606764 -2.343532 -0.2699026 @ -0.000120367 -0.000224532 0.000006536 -0.000004104 0.000086387 -0.000133242 0.000047958 0.000038863 0.000151022 -0.000119678 0.000004907 -0.000028930 0.000056784 0.000036463 0.000001997 -0.000035115 -0.000016197 0.000028787 0.000177430 0.000076477 -0.000042298 0.000054685 0.000043313 -0.000004729 -0.000071894 -0.000037274 0.000017328 0.000003610 -0.000002186 -0.000006120 0.000047443 0.000015500 -0.000002212 0.000000303 0.000015503 -0.000009453 -0.000028117 0.000013224 0.000015261 -0.000011394 -0.000031284 0.000006327 0.000007228 0.000008746 -0.000004460 0.000022865 0.000043172 -0.000008208 0.000016983 -0.000008063 0.000004803 -0.000019118 -0.000002399 0.000034399 0.000004532 -0.000026063 -0.000031216 -0.000013430 -0.000004205 0.000002224 -0.000016042 -0.000006959 -0.000008402 -0.000002845 0.000003604 -0.000007044 0.000012380 -0.000012713 0.000003892 -0.000009072 0.000002592 0.000007173 0.000005916 -0.000014956 0.000001391 -0.000006942 -0.000001920 0.000005176 196.18149999999991 AuxInfo=1/0/N:14,12,13,5,10,11,6,4,8,9,7,2,3,1/E:(2,3)(5,6)(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1/rA:26SO1O1CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1s6;s7;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000284524 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.18149999999991 0 1 AuxInfo=1/0/N:14,12,13,5,10,11,6,4,8,9,7,2,3,1/E:(2,3)(5,6)(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1/rA:26SO1O1CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1s6;s7;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28145.inp" -scrdir="/scratch/" chk=000284524-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 000284524 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000225 0.000058 0.048964 0.017156 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.904208e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 949.1871372901 172 396 172 55 55 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 26 26 26 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 0 196.18149999999991 AuxInfo=1/0/N:14,12,13,5,10,11,6,4,8,9,7,2,3,1/E:(2,3)(5,6)(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1/rA:26SO1O1CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1s6;s7;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634395 0.000000 1.639697 2.835022 0.000000 1.943934 3.029887 2.871635 0.000000 2.692203 4.118172 3.253407 1.532660 0.000000 2.792411 4.077812 3.573421 2.544618 1.571303 0.000000 1.924221 2.929849 2.935205 2.734553 2.533909 1.507965 0.000000 2.791304 3.201039 3.755883 3.968227 3.876928 2.655597 1.356187 0.000000 4.241885 4.600390 5.122715 5.205665 4.852090 3.375055 2.556843 1.472672 0.000000 5.200971 5.192187 6.064234 6.380914 6.198612 4.769576 3.780395 2.478578 1.426020 0.000000 5.038955 5.682099 5.841963 5.599196 4.887320 3.316555 3.138593 2.563071 1.426254 2.447300 0.000000 6.559459 6.584506 7.393382 7.619566 7.296551 5.785156 5.009362 3.787701 2.468886 1.408903 2.828431 0.000000 6.430114 6.975650 7.210497 6.977191 6.220277 4.658696 4.542227 3.840118 2.463428 2.818058 1.409495 2.445510 0.000000 7.089829 7.369098 7.897721 7.882229 7.310755 5.744521 5.322155 4.324389 2.853554 2.445371 2.452073 1.414553 1.415214 0.000000 2.482975 3.446738 2.944519 1.098682 2.235502 3.516340 3.696226 4.916964 6.218758 7.363683 6.644544 8.637526 8.032605 8.936513 0.000000 2.474117 3.042913 3.757192 1.101348 2.233943 2.914487 3.033357 4.084211 5.229708 6.323963 5.643581 7.524610 6.961892 7.806504 1.830100 0.000000 2.964862 4.548004 2.921757 2.158477 1.103939 2.203676 3.030853 4.353841 5.352668 6.694285 5.379604 7.799171 6.703812 7.808412 2.453665 3.114271 0.000000 3.710867 5.012420 4.315906 2.179482 1.103660 2.203755 3.433720 4.716845 5.523245 6.896942 5.345086 7.892575 6.579454 7.760195 2.719958 2.556004 1.786096 0.000000 3.547098 4.935167 3.931814 3.447482 2.196779 1.106185 2.167708 3.077691 3.507560 4.919651 3.155438 5.794833 4.395123 5.584276 4.289789 3.962916 2.378217 2.704501 0.000000 3.546067 4.563006 4.576355 3.046778 2.208872 1.108463 2.139397 2.969744 3.367206 4.727246 3.085094 5.598865 4.301858 5.428531 4.085954 3.038202 3.070501 2.388340 1.784143 0.000000 2.765648 2.669402 3.700682 4.304862 4.544409 3.559356 2.086044 1.102222 2.180440 2.611133 3.500718 4.019246 4.643474 4.856823 5.135069 4.387776 4.970348 5.460829 4.055258 3.932429 0.000000 5.077063 4.775601 5.927761 6.473697 6.527540 5.238977 4.014338 2.662128 2.180772 1.096712 3.440859 2.173541 3.914769 3.438286 7.382894 6.402344 7.003651 7.316092 5.512994 5.304322 2.317711 0.000000 4.803663 5.706789 5.538053 5.054277 4.120810 2.589571 2.894158 2.821870 2.192065 3.445967 1.092946 3.921144 2.162206 3.434150 6.076966 5.178820 4.586656 4.469305 2.271969 2.338773 3.896575 4.355272 0.000000 7.356327 7.204056 8.177031 8.524465 8.299478 6.815466 5.938962 4.651387 3.457689 2.173057 3.923702 1.095277 3.440109 2.180557 9.521568 8.395423 8.800230 8.923707 6.856521 6.640101 4.683405 2.499837 5.016406 0.000000 7.154753 7.835336 7.885100 7.488355 6.564014 5.058221 5.232929 4.730524 3.453185 3.913707 2.172031 3.438439 1.095661 2.178422 8.533574 7.488219 7.019144 6.776633 4.657886 4.616535 5.619628 5.010415 2.482419 4.346154 0.000000 8.184018 8.447357 8.975781 8.938377 8.320931 6.753394 6.403927 5.419639 3.948952 3.438987 3.443732 2.182006 2.182104 1.095400 9.999456 8.840655 8.813991 8.714059 6.537734 6.383035 5.928746 4.344081 4.334797 2.515439 2.510834 0.000000 C11H12O2S 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 0 196.18149999999991 AuxInfo=1/0/N:14,12,13,5,10,11,6,4,8,9,7,2,3,1/E:(2,3)(5,6)(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1/rA:26SO1O1CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1s6;s7;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3690562 0.3066334 0.2681903 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= 6328 NPrTT= 31704 LenC2= 5748 LenP2D= 19028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.14D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -973.331616140876 -972.883873802842 0.447742338034 -973.501149992051 -0.617276189209 -973.349090800724 0.152059191327 -973.757281125036 -0.408190324312 -973.785097567793 -0.027816442757 -973.873510375834 -0.088412808041 -973.875794044176 -0.002283668342 -973.876609458694 -0.000815414518 -973.876780265552 -0.000170806858 -973.876813190909 -0.000032925356 -973.876816321596 -0.000003130688 -973.876794699552 0.000021622045 -973.876794568693 0.000000130859 -973.876794868381 -0.000000299688 -973.876794940199 -0.000000071818 -973.876794974480 -0.000000034281 -973.876794978775 -0.000000004295 -973.876794979473 -0.000000000698 -973.876794979553 -0.000000000080 -973.876794979580 -0.000000000027 -973.876794980 21 9.699410486087e+02 -4.184702624824e+03 1.291697643946e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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=113281453. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.94D-15 1.23D-09 XBig12= 5.75D+02 1.65D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.94D-15 1.23D-09 XBig12= 1.23D+02 3.09D+00. 78 vectors produced by pass 2 Test12= 7.94D-15 1.23D-09 XBig12= 5.35D-01 9.88D-02. 78 vectors produced by pass 3 Test12= 7.94D-15 1.23D-09 XBig12= 3.03D-04 2.54D-03. 54 vectors produced by pass 4 Test12= 7.94D-15 1.23D-09 XBig12= 8.08D-08 2.69D-05. 7 vectors produced by pass 5 Test12= 7.94D-15 1.23D-09 XBig12= 1.29D-11 3.77D-07. 3 vectors produced by pass 6 Test12= 7.94D-15 1.23D-09 XBig12= 2.44D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 376 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.864 -7.322 148.681 -3.210 3.161 87.773 422.006 -19.640 331.772 -29.770 24.048 196.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1173.100S 2018-03-29T18:34:50.000+02:00 -88.27439 -18.75441 -18.74830 -9.95634 -9.95416 -9.94396 -9.93963 -9.93917 -9.93730 -9.92554 -9.92463 -9.92421 -9.92354 -9.92281 -7.86731 -5.88724 -5.88554 -5.88383 -0.95279 -0.86096 -0.80154 -0.78726 -0.73890 -0.69502 -0.69020 -0.67508 -0.62548 -0.56967 -0.56352 -0.55434 -0.50702 -0.47452 -0.46486 -0.45302 -0.44139 -0.41897 -0.41419 -0.39959 -0.39786 -0.39180 -0.38128 -0.37395 -0.35793 -0.35183 -0.34624 -0.33614 -0.32508 -0.31503 -0.28689 -0.24441 -0.23596 -0.23451 -0.22800 -0.22014 -0.21371 -0.09412 -0.06770 -0.05476 -0.03189 -0.01558 0.00429 0.03545 0.06640 0.07314 0.08187 0.08612 0.10089 0.11321 0.11886 0.12189 0.12461 0.13887 0.15217 0.15788 0.16657 0.16996 0.18372 0.19836 0.21035 0.21739 0.22172 0.24009 0.24658 0.25664 0.26221 0.26993 0.27854 0.28410 0.29592 0.30347 0.31389 0.32078 0.33010 0.34579 0.35571 0.35960 0.36159 0.36934 0.37594 0.38151 0.39156 0.40173 0.40390 0.41601 0.42035 0.43442 0.45402 0.46212 0.47443 0.49097 0.52136 0.54378 0.54878 0.56568 0.59299 0.60578 0.61128 0.62541 0.63949 0.64965 0.66771 0.69456 0.72202 0.72991 0.75673 0.77154 0.79743 0.81493 0.84907 0.88569 0.89576 0.90495 0.91158 0.93653 0.96060 0.97021 0.98422 1.02946 1.03670 1.05626 1.08433 1.09615 1.11553 1.13667 1.16263 1.17471 1.19837 1.27139 1.30290 1.36502 1.39511 1.41233 1.46912 1.49030 5.09401 5.11175 5.15333 7.38973 22.28262 22.45585 22.50535 22.53724 22.55746 22.58893 22.62123 22.63941 22.67200 22.75485 22.76284 41.42607 41.44245 191.63062 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 S O O C C C C C C C C C C C H H H H H H H H H H H H 0.879673 -0.558498 -0.554667 -0.568693 -0.437648 -0.504262 0.033190 -0.283073 0.447048 -0.385084 -0.355250 -0.239952 -0.245742 -0.231624 0.289705 0.273246 0.266914 0.239892 0.250535 0.243863 0.263939 0.239316 0.238864 0.234118 0.229424 0.234767 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 S O O C C C C C C C C C C C 0.879673 -0.558498 -0.554667 -0.005742 0.069157 -0.009864 0.033190 -0.019133 0.447048 -0.145768 -0.116386 -0.005834 -0.016318 0.003143 0.00000 1.44216366e+00 2.21865338e+00 -8.34709056e-01 2.36864408e+02 -7.32221256e+00 1.48681061e+02 -3.20967790e+00 3.16050725e+00 8.77731315e+01 -9.2573 -1.9916 -0.0020 -0.0004 0.0012 4.3576 24.5589 62.5937 91.6497 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 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 24.4653 62.5888 91.6404 96.4929 158.1546 164.1545 171.3725 239.1363 258.8214 293.1625 320.1235 346.2924 404.7402 431.0474 449.1980 499.8506 517.8626 543.0936 591.5574 613.8904 696.4112 703.7281 769.0822 787.7319 803.9789 840.4683 847.9199 862.2906 891.8841 901.1841 913.7452 939.4229 980.0402 983.7580 990.0229 1000.8021 1006.5402 1028.3010 1059.7530 1090.5219 1096.5044 1148.4782 1175.8051 1196.7843 1212.7168 1228.2361 1247.4510 1293.8504 1317.4903 1343.1048 1363.1067 1393.6853 1417.5733 1441.0705 1446.2870 1460.2932 1485.3967 1582.4500 1609.9719 1667.5500 2972.9453 3022.9236 3033.5460 3058.4040 3068.7119 3088.7792 3127.3763 3134.1481 3148.0405 3162.0177 3164.4172 3178.8759 4.0175 5.3732 5.0035 3.9511 5.4612 4.2082 3.5508 2.5547 5.5970 4.6905 4.7404 7.2599 2.7921 3.3616 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