Gaussian 09 GINC-KIMIK2028 CBGUSER 000103788 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.1179 0 1 AuxInfo=1/0/N:6,4,7,5,3,2,1/CRV:4.3,6.1/rA:17SO1CCC3CCHHHHHHHHHH/rB:;s1;s3;s2s3;s5;s1;s3;s4;s4;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18253.inp" -scrdir="/scratch/" chk=000103788.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000103788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 3 7 5 4 5 8 9 10 11 6 12 13 14 15 16 17 1.8183 1.807 1.2315 1.5227 1.5201 1.0956 1.0963 1.0941 1.0968 1.5086 1.0929 1.0937 1.0925 1.0932 1.0928 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 9 9 10 2 2 3 5 5 5 12 12 13 1 1 1 15 15 16 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 4 5 8 5 8 8 9 10 11 10 11 11 3 6 6 12 13 14 13 14 14 15 16 17 16 17 17 98.2604 110.3557 108.1636 109.626 111.6646 109.0677 107.9139 112.3217 112.3165 110.0197 108.7304 106.7031 106.4302 122.326 120.7755 116.8814 109.5792 109.5962 110.0088 108.5885 110.2235 108.8191 111.1311 111.0208 108.6461 110.2504 108.0542 107.6108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 3 3 1 1 1 5 5 5 8 8 8 1 1 4 4 8 8 2 2 2 3 3 3 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 3 3 3 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 5 8 15 16 17 9 10 11 9 10 11 9 10 11 2 6 2 6 2 6 12 13 14 12 13 14 57.5829 -179.9961 -62.5653 47.366 -75.7306 166.1218 51.8141 -71.1256 170.5172 -68.527 168.5332 50.176 172.2976 49.3579 -68.9993 -90.3194 88.1868 31.2976 -150.1962 151.1545 -30.3393 -122.432 -3.3701 116.2369 59.0371 178.0991 -62.2939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 102 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 17 17 17 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= 2211 NPrTT= 10616 LenC2= 2154 LenP2D= 7540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.89D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00321 0.00342 0.00422 0.00462 0.02847 0.04052 0.04802 0.05613 0.05724 0.06993 0.07242 0.08087 0.09679 0.10209 0.13966 0.15010 0.15743 0.15922 0.15990 0.16077 0.16242 0.16398 0.16855 0.17501 0.18709 0.21579 0.24920 0.25260 0.26775 0.28607 0.30423 0.31901 0.33276 0.34121 0.34173 0.34332 0.34376 0.34423 0.34487 0.34542 0.34736 0.35078 0.35344 0.88047 RFO step: Lambda=-9.31938420D-08. 1 2 3 0.00169780 0.00000161 0.00000000 0.00000126 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.65628 3.56112 2.38054 2.89364 2.90665 2.08905 2.08343 2.08396 2.09027 2.88079 2.09418 2.08067 2.08605 2.08248 2.08155 2.08188 1.74900 1.92246 1.84927 1.82201 1.98622 1.95691 1.91676 1.92912 1.93191 1.92422 1.90216 1.87179 1.90339 2.11330 2.12832 2.04150 1.90753 1.92084 1.94578 1.89335 1.88071 1.91447 1.93796 1.92712 1.85195 1.92783 1.90658 1.91072 2.19849 -1.92911 0.09449 1.10402 -1.04043 -3.10938 1.08308 -1.02614 -3.13368 -0.99052 -3.09974 1.07592 3.10389 0.99467 -1.11287 -1.78146 1.37199 0.33348 -2.79626 2.54343 -0.58630 -1.79281 0.28473 2.41317 1.33681 -2.86883 -0.74039 0.00006 -0.00010 -0.00001 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00010 0.00005 -0.00005 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00005 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00010 -0.00001 -0.00012 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00009 -0.00001 -0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00012 0.00016 -0.00028 -0.00011 0.00015 0.00010 -0.00006 -0.00004 0.00000 0.00001 -0.00005 0.00009 -0.00001 -0.00002 0.00018 -0.00016 0.00008 0.00009 -0.00023 0.00008 0.00002 -0.00002 -0.00014 0.00001 -0.00005 0.00004 0.00008 0.00005 -0.00087 -0.00077 -0.00101 0.00104 0.00107 0.00103 -0.00003 0.00006 0.00006 0.00012 0.00021 0.00021 -0.00001 0.00008 0.00009 0.00077 0.00083 0.00087 0.00093 0.00107 0.00114 -0.00184 -0.00164 -0.00177 -0.00190 -0.00171 -0.00183 0.00026 -0.00027 -0.00001 0.00012 -0.00004 -0.00003 -0.00004 -0.00001 0.00001 0.00008 -0.00002 0.00001 0.00000 0.00006 0.00000 0.00001 -0.00032 0.00023 -0.00020 -0.00020 0.00007 -0.00002 0.00008 -0.00006 0.00009 -0.00004 0.00003 0.00002 -0.00004 0.00005 -0.00006 0.00001 0.00000 0.00002 -0.00019 0.00014 0.00003 0.00001 -0.00012 0.00020 0.00013 -0.00003 -0.00017 0.00001 -0.00106 -0.00096 -0.00104 -0.00180 -0.00181 -0.00199 0.00126 0.00120 0.00122 0.00130 0.00125 0.00126 0.00114 0.00109 0.00110 0.00051 0.00043 0.00071 0.00062 0.00081 0.00072 -0.00132 -0.00114 -0.00124 -0.00123 -0.00105 -0.00115 0.00028 -0.00016 -0.00002 0.00000 -0.00006 -0.00004 -0.00005 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00004 -0.00002 0.00000 -0.00044 0.00039 -0.00048 -0.00032 0.00022 0.00008 0.00002 -0.00010 0.00009 -0.00004 -0.00002 0.00011 -0.00004 0.00003 0.00012 -0.00015 0.00008 0.00010 -0.00043 0.00022 0.00005 -0.00001 -0.00026 0.00020 0.00008 0.00001 -0.00009 0.00006 -0.00193 -0.00173 -0.00205 -0.00076 -0.00074 -0.00096 0.00123 0.00126 0.00128 0.00142 0.00145 0.00147 0.00114 0.00117 0.00119 0.00129 0.00126 0.00158 0.00155 0.00188 0.00186 -0.00316 -0.00278 -0.00301 -0.00314 -0.00276 -0.00298 3.65656 3.56095 2.38052 2.89363 2.90659 2.08901 2.08338 2.08396 2.09026 2.88079 2.09415 2.08065 2.08607 2.08252 2.08153 2.08188 1.74856 1.92285 1.84879 1.82169 1.98644 1.95699 1.91678 1.92902 1.93200 1.92419 1.90213 1.87190 1.90335 2.11333 2.12845 2.04135 1.90761 1.92095 1.94535 1.89357 1.88076 1.91446 1.93770 1.92733 1.85203 1.92784 1.90648 1.91078 2.19656 -1.93084 0.09244 1.10326 -1.04116 -3.11034 1.08430 -1.02488 -3.13239 -0.98910 -3.09829 1.07739 3.10502 0.99584 -1.11167 -1.78017 1.37325 0.33506 -2.79470 2.54531 -0.58445 -1.79597 0.28195 2.41016 1.33367 -2.87159 -0.74338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000026 0.004627 0.001698 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.974071e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 3 7 5 4 5 8 9 10 11 6 12 13 14 15 16 17 1.9348 1.8845 1.2597 1.5312 1.5381 1.1055 1.1025 1.1028 1.1061 1.5245 1.1082 1.101 1.1039 1.102 1.1015 1.1017 -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 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 3 1 1 1 4 4 5 3 3 3 9 9 10 2 2 3 5 5 5 12 12 13 1 1 1 15 15 16 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 4 5 8 5 8 8 9 10 11 10 11 11 3 6 6 12 13 14 13 14 14 15 16 17 16 17 17 100.2102 110.1489 105.9556 104.3932 113.8022 112.1224 109.8223 110.5306 110.6905 110.25 108.9856 107.2457 109.0563 121.0831 121.944 116.9693 109.2933 110.0561 111.4849 108.4811 107.7568 109.691 111.0368 110.416 106.1091 110.4563 109.2388 109.4764 -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 = 0.0001|-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 7 7 7 3 3 3 1 1 1 5 5 5 8 8 8 1 1 4 4 8 8 2 2 2 3 3 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 3 3 3 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 4 5 8 15 16 17 9 10 11 9 10 11 9 10 11 2 6 2 6 2 6 12 13 14 12 13 125.9643 -110.5301 5.4139 63.2557 -59.6121 -178.1542 62.0557 -58.7938 -179.5464 -56.7525 -177.6019 61.6454 177.8396 56.9901 -63.7625 -102.0701 78.6095 19.1067 -160.2137 145.7277 -33.5928 -102.7205 16.314 138.2643 76.5937 -164.3718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.1179 AuxInfo=1/0/N:6,4,7,5,3,2,1/CRV:4.3,6.1/rA:17SO1CCC3CCHHHHHHHHHH/rB:;s1;s3;s2s3;s5;s1;s3;s4;s4;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.409659 0.000000 1.818348 2.414428 0.000000 2.747914 2.842640 1.522651 0.000000 2.709327 1.231513 1.520115 2.517576 0.000000 3.509463 2.386171 2.580785 3.841788 1.508616 0.000000 1.807023 4.856781 2.741509 3.049335 4.118476 4.938858 0.000000 2.417645 3.224705 1.095604 2.146807 2.129704 2.631303 2.923193 0.000000 2.899984 2.786499 2.188210 1.096274 2.868170 4.344263 3.341763 3.075373 0.000000 3.069605 3.925596 2.186492 1.094114 3.474123 4.662073 2.688626 2.450134 1.780231 0.000000 3.719974 2.856619 2.159847 1.096815 2.690969 3.916632 4.082133 2.541491 1.759544 1.754692 0.000000 4.040085 3.102155 2.833150 3.991113 2.139000 1.092880 5.173782 2.476784 4.710832 4.671726 3.899354 0.000000 4.390762 2.506486 3.501481 4.603295 2.139859 1.093741 5.932247 3.669832 4.967003 5.523428 4.543216 1.775591 0.000000 3.219839 3.073545 2.863819 4.317293 2.144137 1.092488 4.701573 2.874132 4.780177 5.030613 4.623842 1.792590 1.777836 0.000000 2.425824 5.162795 2.802768 3.167539 4.256817 4.895332 1.093171 2.565928 3.769424 2.641857 4.039286 4.897958 5.957859 4.705645 0.000000 2.424074 4.993233 3.070281 2.823752 4.462655 5.522638 1.092772 3.423708 2.906319 2.286211 3.855726 5.770086 6.461182 5.444982 1.793355 0.000000 2.392822 5.712754 3.712129 4.118388 4.979886 5.673428 1.093799 3.864179 4.302441 3.751387 5.166811 5.963258 6.652026 5.258531 1.769904 1.764598 0.000000 3.5828745 1.4103479 1.2088738 -9.89654 -9.88937 -7.68294 -5.70661 -5.70119 -5.69087 -0.97335 -0.77018 -0.69753 -0.67302 -0.60826 -0.55556 -0.47245 -0.43585 -0.42584 -0.40363 -0.38981 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-0.15061 -0.73230 0.18698 0.31958 -0.06094 0.10258 -0.52989 0.18157 0.20544 0.15276 -0.12349 -0.25855 -0.06824 -0.37058 -0.36707 0.10501 0.08323 0.21196 0.00311 0.26249 -0.20225 -0.00432 0.02731 -0.00003 0.73112 -1.24142 0.57944 -0.19535 0.29960 0.16548 -0.48675 -0.25543 1.94789 -0.37664 -0.89258 -0.58210 -0.57350 -0.11139 -0.32367 -0.04471 0.05398 0.09004 0.06014 0.20373 -0.02585 -0.04541 -0.15305 0.09406 -0.00618 0.02004 0.00458 -0.00451 -0.00003 0.00002 -0.00008 0.00003 -0.00050 -0.00004 -0.00003 -0.00042 0.00014 -0.00003 -0.00022 0.00002 0.03626 0.06471 0.04080 0.07722 -0.07905 -0.00197 0.04617 -0.07375 0.09442 -0.18488 -0.06046 0.05150 0.04691 0.09897 -0.02236 0.05372 0.00553 0.03949 -0.00677 0.09929 0.00013 -0.02033 0.00298 -0.03307 0.00626 0.03463 -0.01147 0.10891 0.02256 0.07093 -0.00500 -0.04007 0.01412 -0.03482 0.00145 0.08967 -0.02051 0.02229 0.00165 0.06054 -0.02759 -0.05586 0.04589 0.03365 0.04232 0.04382 0.04580 -0.10135 -0.07642 0.05887 -0.03735 0.03409 -0.01051 -0.09714 0.03436 0.10733 -0.10720 0.08552 -0.05351 0.06368 0.01560 0.06158 0.23643 0.07766 0.54435 -1.03208 0.04331 -0.05065 -0.12928 -0.39744 -0.37583 -0.53013 -0.27874 -0.35730 -0.03568 0.02352 0.01323 -0.01735 0.03719 0.00743 0.02185 -0.01236 0.00215 -0.00440 -0.00220 0.00718 0.00008 -0.00015 -0.00020 -0.00067 0.00448 0.00015 -0.00006 0.00119 -0.00120 0.00062 0.00156 0.00274 -0.01076 -0.01222 -0.01083 0.00964 -0.02252 -0.00292 0.02967 -0.05149 0.04390 -0.10649 -0.02503 0.01510 0.00813 0.08674 -0.02868 0.04608 -0.01342 0.06980 -0.00993 0.15865 0.02340 -0.22847 0.31369 -0.87905 0.01892 0.49832 0.22516 1.58116 0.28138 0.47702 -0.28104 -0.17911 0.42067 -0.22814 0.07464 0.82858 -0.21986 0.06641 0.02140 0.34499 -0.03688 -0.67105 0.39272 0.24852 0.24655 0.30415 0.25587 -0.24995 -0.20611 0.13980 -0.07464 0.11371 -0.02789 -0.19709 0.27586 0.04134 0.05512 -0.12641 0.65421 -1.15072 0.27578 0.06513 0.17806 0.39114 -1.13579 1.65843 -0.28159 0.40322 0.29023 1.20945 0.55996 0.42706 0.40508 0.48651 0.13964 -0.14340 -0.03175 0.15111 -0.08728 -0.01408 -0.16681 0.09131 -0.02784 0.03126 0.01379 -0.01664 -0.00001 0.00001 -0.00016 -0.00007 -0.00044 -0.00004 -0.00001 -0.00011 0.00001 0.00000 -0.00001 0.00015 0.03340 0.06797 0.04741 0.07381 -0.09038 0.02292 0.03202 0.06108 -0.06910 0.05092 -0.10785 -0.18155 -0.12517 -0.00865 0.00423 0.04242 -0.03390 -0.05854 -0.02059 -0.02998 0.03168 0.03593 0.03308 -0.02943 0.01759 -0.01683 0.06867 -0.03510 -0.09319 -0.08062 -0.04662 -0.01338 -0.02201 -0.03368 -0.01312 -0.00613 -0.00377 0.01942 -0.07455 0.04028 0.02637 0.09674 0.04307 0.02697 0.08007 0.09174 0.02813 -0.08858 -0.02233 0.02896 -0.10497 0.01084 -0.01774 -0.01950 0.00658 0.01788 -0.03485 0.02771 0.11308 0.12289 -0.08677 0.12004 -0.10094 -0.18605 -0.54632 -0.16699 0.69537 0.67832 0.27532 0.50236 0.24259 -0.63356 -0.30660 -0.19864 -0.02188 0.00096 0.00073 0.00232 0.00934 0.01239 0.01874 -0.01032 0.00015 -0.00040 -0.00087 0.00214 -0.00008 0.00005 0.00095 0.00057 0.00319 0.00041 0.00002 -0.00115 0.00038 0.00016 0.00008 -0.00032 -0.00619 -0.00098 -0.00596 0.02548 -0.01408 -0.01123 0.00918 0.01677 -0.03716 0.02133 -0.06886 -0.13057 -0.11437 -0.00839 0.01179 0.02987 -0.04816 -0.04954 -0.02860 -0.03945 0.06646 0.00724 0.18402 -0.57948 0.07009 -0.19126 0.53915 -0.41412 -1.01049 -1.06987 -0.86520 0.00924 -0.13817 -0.56396 -0.78092 0.22167 0.32058 0.18741 -0.10141 0.26118 -0.19366 0.74646 0.46666 0.03236 0.64820 0.81237 0.34052 -1.12152 -0.67528 0.90370 -0.82297 -0.27313 0.11465 -0.56960 -0.37673 -0.36512 0.17439 -0.45970 0.97570 -0.94883 0.29863 -0.05683 0.59352 0.36171 0.82073 -0.02969 -1.57003 -1.33350 -0.51547 -0.77613 -0.61741 1.35011 0.90929 0.53040 -0.04278 -0.01851 0.00468 -0.02118 0.08523 -0.07469 -0.11846 0.06358 -0.00977 -0.00465 -0.00345 0.01748 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 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74102 1.22740 0.97696 1.00914 1.07152 0.85421 1.78862 1.80703 1.80146 0.21238 0.20996 0.21076 0.57614 0.80624 0.73612 0.28298 0.79973 0.64343 1.13251 0.85916 0.97864 0.85102 1.26049 1.12068 1.00025 0.37300 0.31844 0.27765 1.17428 0.81405 0.71524 0.73356 0.86573 0.88771 0.90136 0.08698 0.13365 0.21061 1.17421 0.81433 0.72503 0.66807 0.92768 0.85292 0.94478 0.21088 0.09034 0.25388 1.17465 0.81388 0.79547 0.32530 0.88836 0.82028 0.74750 0.04957 0.05329 0.09066 1.17417 0.81426 0.73017 0.69582 0.92956 0.90286 0.92526 0.21103 0.17721 0.20497 1.17418 0.81437 0.72328 0.81289 0.85554 0.95599 0.93146 0.15526 0.24643 0.21779 0.51557 0.21264 0.50789 0.23156 0.51595 0.25600 0.51220 0.26043 0.50966 0.25939 0.50864 0.23284 0.50676 0.23920 0.51113 0.23081 0.51233 0.21553 0.50849 0.22932 -1.9850 0.7481 3.1451 3.7936 -47.5535 -51.9439 -52.4325 4.0147 2.4178 -0.8788 3.0898 -1.3006 -1.7892 4.0147 2.4178 -0.8788 16.9705 -19.8877 10.6209 12.6631 4.4661 7.8579 12.3084 -4.6342 2.1727 -2.9705 -865.8439 -350.7685 -169.4608 4.1902 -3.5332 9.2481 7.9324 -21.2403 12.3329 -207.3721 -186.0483 -86.9283 -4.9436 -3.6345 2.8192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.1179 AuxInfo=1/0/N:6,4,7,5,3,2,1/CRV:4.3,6.1/rA:17SO1CCC3CCHHHHHHHHHH/rB:;s1;s3;s2s3;s5;s1;s3;s4;s4;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.586689 0.000000 1.934818 2.439976 0.000000 2.851192 2.854240 1.531247 0.000000 2.783081 1.259726 1.538134 2.571312 0.000000 3.454470 2.437821 2.610863 3.936893 1.524450 0.000000 1.884461 4.957440 2.930413 4.056718 3.846502 3.907950 0.000000 2.455392 3.266607 1.105475 2.200394 2.177415 2.712237 2.665011 0.000000 3.047401 2.676848 2.178155 1.102502 2.810353 4.309077 4.614315 3.110709 0.000000 3.019309 3.932310 2.180392 1.102785 3.522209 4.764710 3.968265 2.534640 1.795197 0.000000 3.847785 2.961502 2.177314 1.106124 2.845300 4.139748 4.883818 2.572315 1.778234 1.798938 0.000000 4.178614 3.044324 3.001164 4.220535 2.160649 1.108194 4.336289 2.753583 4.785771 4.999357 4.187504 0.000000 4.213004 2.586055 3.526723 4.731777 2.165060 1.101042 4.808235 3.780419 4.914860 5.647932 4.892334 1.792751 0.000000 3.049781 3.251449 2.784413 4.282618 2.185225 1.103890 3.126949 2.738734 4.700712 4.931325 4.691707 1.786852 1.802759 0.000000 2.501304 4.892055 3.130697 4.494180 3.691657 3.331205 1.102001 2.699083 5.106149 4.601300 5.171690 3.663132 4.201306 2.411145 0.000000 2.492528 5.397620 3.086044 3.955452 4.278994 4.469900 1.101508 2.571011 4.684564 3.630369 4.694410 4.688720 5.476969 3.830035 1.810027 0.000000 2.432488 5.784888 3.897638 4.932412 4.747427 4.766626 1.101686 3.749669 5.357749 4.760172 5.843351 5.289610 5.555674 3.881546 1.796718 1.798958 0.000000 2.7983644 1.5323745 1.1868307 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2211 NPrTT= 10616 LenC2= 2151 LenP2D= 7498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.70D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -669.135928271233 -669.134797603653 0.001130667580 -669.296141006709 -0.161343403056 -669.295181284185 0.000959722524 -669.349144457415 -0.053963173229 -669.356873781891 -0.007729324477 -669.357203760077 -0.000329978185 -669.357212980486 -0.000009220409 -669.357213291797 -0.000000311311 -669.357419007943 -0.000205716146 -669.357419106195 -0.000000098252 -669.357419105066 0.000000001128 -669.357419113197 -0.000000008131 -669.357419113605 -0.000000000409 -669.357419113739 -0.000000000134 -669.357419113741 -0.000000000002 -669.357419113745 -0.000000000003 -669.357419114 17 6.674452637402e+02 -2.338030533160e+03 6.215378795711e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12744245. IVT= 48572 IEndB= 48572 NGot= 939524096 MDV= 927706999 LenX= 927706999 LenY= 927696954 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.80956146e-01 2.94333720e-01 1.23738486e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.004124654 0.029339059 -0.028513450 0.013743028 -0.027922231 -0.024644493 0.008188826 -0.021372768 0.014411517 0.003868571 -0.011899639 0.003183840 -0.003789037 0.022218466 0.011523739 0.005093175 -0.002535396 -0.000665198 -0.021445838 -0.003636111 0.005188880 -0.002532464 0.005941648 0.005824008 0.000707663 0.001018628 -0.004733290 -0.005949198 0.000947180 0.001889823 0.004616867 -0.003887280 0.003281021 -0.001452013 0.004020605 0.008820989 0.004535787 0.000192352 -0.002372418 -0.005080579 0.008038558 0.001848173 -0.000302867 0.000133798 0.006748452 -0.002131710 -0.005476183 0.000890824 -0.002194863 0.004879315 -0.002682415 0.029339059 0.010717608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -669.369286129578 -669.369337982839 -0.000051853261 -669.369338150925 -0.000000168085 -669.369338408755 -0.000000257831 -669.369340840729 -0.000002431974 -669.369340913314 -0.000000072585 -669.369340911023 0.000000002291 -669.369340917273 -0.000000006250 -669.369340917344 -0.000000000071 -669.369340917356 -0.000000000011 -669.369340917362 -0.000000000006 -669.369340917363 -0.000000000001 -669.369340917 12 6.668967047847e+02 -2.320631676123e+03 6.131946861818e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12744061. IVT= 48572 IEndB= 48572 NGot= 939524096 MDV= 927706999 LenX= 927706999 LenY= 927696954 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= 4851 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 O O O O O O O O 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 -88.088211 -18.757749 -9.994791 -9.946458 -9.929071 -9.903260 -9.892094 -7.688422 -5.712037 -5.707340 -5.697004 -0.953637 -0.748590 -0.689138 -0.672410 -0.597341 -0.558069 -0.471691 -0.430842 -0.414109 -0.402310 -0.388508 -0.383249 -0.374406 -0.355197 -0.333745 -0.329086 -0.316326 -0.309048 -0.276571 -0.211781 -0.192806 -0.075432 -0.005591 0.019303 0.067404 0.093646 0.104100 0.122935 0.133271 0.144462 0.155095 0.162555 0.167675 0.179959 0.186598 0.190886 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1.853186 2.078036 2.279696 2.193605 2.293162 3.131161 2.422962 2.592136 2.571501 2.544626 2.494804 2.671055 2.686979 2.773911 2.844013 3.114708 2.976876 2.931685 2.727478 2.739661 2.605569 2.591188 2.588919 2.631017 2.676296 2.636204 2.528615 2.828222 5.124722 13.882528 13.839774 13.877495 29.701263 57.416655 57.394397 57.400999 57.386293 57.379011 105.846002 495.155020 6.668967047847D+02 PT1088.800S 2017-07-29T09:06:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O C C C C C H H H H H H H H H H 0.244905 -0.171852 -0.523171 -0.662118 0.241050 -0.765306 -0.887170 0.271791 0.260548 0.228049 0.227371 0.230945 0.258521 0.254039 0.258068 0.272139 0.262193 0.00000 -9.90326 -9.89209 -7.68842 -5.71204 -5.70734 -5.69700 -0.95364 -0.74859 -0.68914 -0.67241 -0.59734 -0.55807 -0.47169 -0.43084 -0.41411 -0.40231 -0.38851 -0.38325 -0.37441 -0.35520 -0.33374 -0.32909 -0.31633 -0.30905 -0.27657 -0.21178 -0.19281 -0.07543 -0.00559 0.01930 0.06740 0.09365 0.10410 0.12294 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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 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 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74108 1.22730 0.97833 1.00827 1.07852 0.87777 1.79648 1.80287 1.79461 0.21185 0.21051 0.21232 0.66608 0.75283 0.64047 0.57271 0.70843 0.53837 1.13256 0.85914 0.97961 0.86141 1.15265 1.23123 0.97814 0.31375 0.37613 0.31552 1.17444 0.81404 0.71796 0.75050 0.83605 0.88548 0.85861 0.11673 0.12208 0.19495 1.17424 0.81436 0.72599 0.67997 0.93279 0.83899 0.93929 0.20782 0.09598 0.23379 1.17473 0.81393 0.79704 0.32373 0.84397 0.87407 0.70461 0.01911 0.04135 0.12642 1.17421 0.81429 0.72761 0.70978 0.94033 0.87544 0.91820 0.23037 0.15224 0.22057 1.17428 0.81439 0.72241 0.81918 0.89602 0.90015 0.89455 0.21818 0.21412 0.20159 0.51061 0.22484 0.50578 0.24328 0.50862 0.26615 0.50742 0.27335 0.50267 0.26181 0.50520 0.23579 0.50629 0.25698 0.50849 0.23826 0.50753 0.22990 0.50529 0.23193 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O C C C C C H H H H H H H H H H 0.181206 -0.200126 -0.470840 -0.643223 0.281040 -0.763033 -0.854866 0.264556 0.250944 0.225229 0.219233 0.235522 0.259017 0.236736 0.253246 0.262576 0.262783 0.00000 -9.68511546e-01 6.74618741e-01 1.24704194e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4617 1.7147 3.1697 4.3643 -53.6138 -48.8226 -51.8474 0.8845 0.8708 -0.6261 -2.1859 2.6053 -0.4194 0.8845 0.8708 -0.6261 20.7928 13.9581 13.8739 12.1491 21.1279 11.8882 16.4597 4.2428 4.5034 0.2178 -788.9785 -485.0821 -181.8202 31.4059 -24.4702 34.4610 -15.6806 -33.9244 -11.5934 -205.3342 -163.8047 -111.9527 -18.5492 -9.3688 11.2684 0 -669.3693409 2.879E-9 4.182E-5 -1.6251475,1.9369925,-0.311845,0.6576273,0.6474011,-0.4655195 C01[X(C5H10O1S1)] -0.9685115 0.6746187 1.2470419 @ -0.000074796 0.000124881 -0.000013923 -0.000003400 0.000018909 -0.000001390 0.000068274 -0.000011345 0.000092812 -0.000004897 -0.000058248 0.000003570 -0.000060942 -0.000028925 -0.000059897 0.000035922 0.000053111 0.000011292 0.000035700 -0.000168918 -0.000055954 -0.000011314 0.000002425 -0.000012444 0.000003594 0.000013099 0.000016935 0.000007716 -0.000002883 -0.000002435 -0.000011072 0.000009013 0.000011246 -0.000006023 -0.000011566 -0.000007475 0.000000097 -0.000004228 -0.000011012 0.000002179 -0.000018617 -0.000009574 0.000015866 0.000025619 0.000000858 -0.000000580 0.000026071 0.000022923 0.000003678 0.000031603 0.000014468 108.1179 AuxInfo=1/0/N:6,4,7,5,3,2,1/CRV:4.3,6.1/rA:17SO1CCC3CCHHHHHHHHHH/rB:;s1;s3;s2s3;s5;s1;s3;s4;s4;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000103788 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H10OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.1179 0 1 AuxInfo=1/0/N:6,4,7,5,3,2,1/CRV:4.3,6.1/rA:17SO1CCC3CCHHHHHHHHHH/rB:;s1;s3;s2s3;s5;s1;s3;s4;s4;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19257.inp" -scrdir="/scratch/" chk=000103788-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 000103788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 0 0 0 0 0 0 0 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 (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| 0.000188 0.000048 0.147702 0.041528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.785043e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 371.1709587514 98 220 98 32 32 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.1179 AuxInfo=1/0/N:6,4,7,5,3,2,1/CRV:4.3,6.1/rA:17SO1CCC3CCHHHHHHHHHH/rB:;s1;s3;s2s3;s5;s1;s3;s4;s4;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.586689 0.000000 1.934818 2.439976 0.000000 2.851193 2.854239 1.531246 0.000000 2.783081 1.259725 1.538134 2.571312 0.000000 3.454470 2.437821 2.610863 3.936893 1.524451 0.000000 1.884461 4.957439 2.930413 4.056718 3.846503 3.907950 0.000000 2.455392 3.266606 1.105475 2.200393 2.177415 2.712237 2.665011 0.000000 3.047402 2.676848 2.178155 1.102502 2.810352 4.309077 4.614315 3.110709 0.000000 3.019309 3.932309 2.180391 1.102785 3.522208 4.764710 3.968265 2.534640 1.795197 0.000000 3.847785 2.961501 2.177313 1.106123 2.845300 4.139748 4.883817 2.572314 1.778234 1.798938 0.000000 4.178614 3.044323 3.001164 4.220534 2.160649 1.108194 4.336289 2.753582 4.785771 4.999356 4.187504 0.000000 4.213004 2.586056 3.526724 4.731778 2.165060 1.101043 4.808235 3.780419 4.914860 5.647932 4.892334 1.792751 0.000000 3.049780 3.251449 2.784414 4.282618 2.185226 1.103890 3.126948 2.738735 4.700712 4.931325 4.691707 1.786852 1.802759 0.000000 2.501304 4.892055 3.130698 4.494180 3.691658 3.331205 1.102000 2.699084 5.106149 4.601300 5.171690 3.663133 4.201307 2.411146 0.000000 2.492529 5.397620 3.086045 3.955452 4.278994 4.469901 1.101509 2.571012 4.684564 3.630369 4.694410 4.688720 5.476970 3.830035 1.810027 0.000000 2.432488 5.784888 3.897638 4.932412 4.747427 4.766625 1.101686 3.749669 5.357749 4.760172 5.843351 5.289609 5.555674 3.881546 1.796717 1.798958 0.000000 C5H10OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.1179 AuxInfo=1/0/N:6,4,7,5,3,2,1/CRV:4.3,6.1/rA:17SO1CCC3CCHHHHHHHHHH/rB:;s1;s3;s2s3;s5;s1;s3;s4;s4;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 2.7983647 1.5323746 1.1868307 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= 2211 NPrTT= 10616 LenC2= 2151 LenP2D= 7498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.70D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -669.143275168949 -669.087522848660 0.055752320289 -669.295550632321 -0.208027783661 -669.315835584961 -0.020284952640 -669.365104523919 -0.049268938958 -669.369113978642 -0.004009454722 -669.369363278514 -0.000249299873 -669.369374248242 -0.000010969727 -669.369374974567 -0.000000726326 -669.369336338448 0.000038636119 -669.369336437236 -0.000000098788 -669.369336386048 0.000000051188 -669.369336445595 -0.000000059547 -669.369336446243 -0.000000000648 -669.369336446271 -0.000000000028 -669.369336446277 -0.000000000006 -669.369336446273 0.000000000004 -669.369336446 17 6.668967156237e+02 -2.320631818152e+03 6.131948073308e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12744225. IVT= 48736 IEndB= 48736 NGot= 939524096 MDV= 927706835 LenX= 927706835 LenY= 927696790 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= 4851 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12737784. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.91D-15 1.85D-09 XBig12= 1.46D+02 5.80D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.91D-15 1.85D-09 XBig12= 4.84D+01 1.68D+00. 51 vectors produced by pass 2 Test12= 3.91D-15 1.85D-09 XBig12= 8.40D-02 4.52D-02. 51 vectors produced by pass 3 Test12= 3.91D-15 1.85D-09 XBig12= 4.76D-05 1.03D-03. 25 vectors produced by pass 4 Test12= 3.91D-15 1.85D-09 XBig12= 1.00D-09 4.53D-06. 3 vectors produced by pass 5 Test12= 3.91D-15 1.85D-09 XBig12= 6.22D-14 4.76D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 232 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.431 -7.233 70.607 1.157 -3.226 61.063 166.447 -22.465 103.952 5.121 -12.229 112.199 (Enter /mnt/data/applications/G09/g09/l716.exe) PT295.700S 2017-07-29T09:08:05.000+02:00 -88.08821 -18.75774 -9.99478 -9.94646 -9.92907 -9.90326 -9.89210 -7.68842 -5.71203 -5.70733 -5.69700 -0.95363 -0.74859 -0.68914 -0.67241 -0.59734 -0.55807 -0.47169 -0.43084 -0.41411 -0.40231 -0.38851 -0.38325 -0.37441 -0.35520 -0.33374 -0.32909 -0.31632 -0.30904 -0.27658 -0.21178 -0.19280 -0.07542 -0.00559 0.01930 0.06740 0.09364 0.10410 0.12293 0.13327 0.14445 0.15509 0.16255 0.16767 0.17995 0.18659 0.19088 0.21202 0.23183 0.23898 0.25715 0.26554 0.26870 0.28290 0.30960 0.33519 0.34242 0.35750 0.39664 0.42888 0.44059 0.47567 0.48334 0.51028 0.55478 0.60227 0.64300 0.66858 0.70860 0.75236 0.81294 0.86440 0.87687 0.90433 0.95117 0.95891 1.00169 1.04243 1.05358 1.08321 1.09227 1.11057 1.13420 1.16916 1.23807 1.27287 1.63470 5.13640 5.15695 5.21637 7.38208 22.40091 22.52297 22.55897 22.61494 22.64147 41.52488 191.61505 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O C C C C C H H H H H H H H H H 0.181275 -0.200170 -0.470955 -0.643253 0.281094 -0.763050 -0.854862 0.264582 0.250948 0.225242 0.219241 0.235534 0.259031 0.236737 0.253245 0.262579 0.262783 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S O C C C C C 0.181275 -0.200170 -0.206374 0.052178 0.281094 -0.031749 -0.076255 0.00000 1.01054365e+00 -5.93108232e-01 1.25513557e+00 9.24307452e+01 -7.23265737e+00 7.06065706e+01 1.15662929e+00 -3.22588885e+00 6.10631550e+01 -29.3839 -8.9129 -0.0032 -0.0032 0.0020 10.1800 27.0534 60.8756 100.2882 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 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 11.1937 60.8711 100.2361 152.4334 178.1647 199.4142 210.8800 269.0665 284.6364 404.2168 507.5446 578.5755 637.4884 658.6522 762.2331 939.6640 961.0762 963.9931 975.1524 1024.3520 1062.4862 1101.5112 1163.4437 1206.3624 1308.3766 1342.8586 1365.6724 1393.4811 1438.0418 1447.0824 1456.4583 1459.0155 1461.0663 1467.9959 1625.4271 2981.6730 2993.4229 2998.1976 3029.2570 3073.3307 3088.0947 3112.3513 3114.3803 3123.5030 3126.6136 2.9805 4.6678 1.0651 1.2168 2.1273 2.3795 1.3529 3.5965 2.9903 3.2163 3.7730 3.8180 2.8750 7.0579 2.9058 1.7669 1.2167 1.2393 1.4536 1.7315 1.5015 2.7010 1.6223 1.4911 1.8143 1.1406 1.2521 1.2071 1.0666 1.0548 1.0440 1.0519 1.0539 1.0478 8.1752 1.0391 1.0374 1.0292 1.0857 1.0932 1.0970 1.1053 1.1010 1.1005 1.1027 0.0002 0.0102 0.0063 0.0167 0.0398 0.0557 0.0354 0.1534 0.1427 0.3096 0.5727 0.7530 0.6884 1.8040 0.9947 0.9192 0.6621 0.6785 0.8144 1.0705 0.9987 1.9309 1.2938 1.2785 1.8299 1.2118 1.3759 1.3811 1.2995 1.3014 1.3049 1.3193 1.3255 1.3304 12.7257 5.4429 5.4767 5.4509 5.8700 6.0835 6.1636 6.3080 6.2918 6.3261 6.3510 0.6153 3.3725 0.0526 0.1988 3.0090 2.0569 0.5177 3.5162 0.4416 5.6153 2.1243 6.4848 0.9990 1.6703 2.0272 8.8023 12.8319 18.5996 0.6876 3.7852 22.2527 3.3385 27.9456 36.6017 31.3377 0.7869 55.7205 21.0775 16.1030 14.2150 20.8222 5.5915 18.5772 12.3519 138.9428 5.1758 22.5650 28.4544 10.6254 12.4547 20.1739 21.9252 10.3856 16.3563 9.6958 16 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.04 0.11 0.04 0.00 -0.06 0.02 -0.01 0.07 0.00 -0.07 0.05 -0.09 0.04 0.00 0.02 0.12 0.00 0.03 -0.15 -0.26 -0.06 -0.01 0.14 0.02 -0.05 0.00 -0.12 -0.12 0.10 -0.08 -0.12 0.05 -0.14 0.35 0.01 0.09 0.00 -0.01 0.18 0.09 0.01 -0.19 -0.30 -0.26 -0.25 -0.10 -0.45 0.06 -0.15 -0.28 -0.05 0.04 -0.06 0.01 -0.20 0.06 0.29 0.00 0.02 -0.07 0.03 0.03 -0.16 -0.03 0.02 0.01 0.13 -0.04 -0.26 0.00 0.04 0.14 -0.03 0.07 -0.04 0.11 0.01 -0.19 0.02 0.02 -0.12 -0.02 0.08 -0.23 0.22 -0.24 -0.26 0.12 0.02 -0.29 0.15 0.07 -0.42 0.00 0.05 0.19 -0.07 0.10 0.12 0.04 0.02 0.21 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 -0.02 -0.01 0.01 -0.02 0.02 -0.01 0.00 -0.01 -0.03 0.00 0.00 0.01 0.04 0.03 0.00 -0.03 -0.01 0.00 0.00 0.02 0.01 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