Gaussian 09 GINC-KIMIK2028 CBGUSER 000142231 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 104.1292 0 1 AuxInfo=1/0/N:4,5,2,3,6,7,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3/rA:17SC3C3CCC3C3HHHHHHHHHH/rB:;;s2;s3;s1s2;s1s3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30716.inp" -scrdir="/scratch/" chk=000142231.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 000142231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 2 3 3 3 4 4 4 5 5 5 6 7 6 7 4 6 8 5 7 9 10 11 12 13 14 15 16 17 1.7276 1.7203 1.4939 1.3395 1.0876 1.4939 1.3395 1.0876 1.0942 1.0943 1.0946 1.0942 1.0943 1.0945 1.0859 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 6 5 5 7 2 2 2 10 10 11 3 3 3 13 13 14 1 1 2 1 1 3 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 6 8 8 7 9 9 10 11 12 11 12 12 13 14 15 14 15 15 2 16 16 3 17 17 98.5809 123.5005 116.0854 120.4141 123.5038 116.0587 120.4375 109.8722 109.8704 112.3873 108.3191 108.1486 108.1356 109.8714 109.869 112.3966 108.3137 108.1401 108.1418 122.1738 119.4209 118.4052 122.1765 119.548 118.2756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 6 6 8 8 8 4 4 8 8 7 7 7 9 9 9 5 5 9 9 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 6 6 7 7 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 7 7 7 7 2 16 3 17 10 11 12 10 11 12 1 16 1 16 13 14 15 13 14 15 1 17 1 17 -179.9999 0.0172 -179.9999 0.0233 120.4596 -120.4625 -0.0103 -59.5293 59.5486 -179.9992 -179.9775 0.0055 0.0109 179.994 120.4602 -120.4699 -0.0046 -59.5287 59.5412 -179.9936 -179.9775 -0.0004 0.011 179.988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 102 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= 2079 LenP2D= 7116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.38D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00847 0.00847 0.01328 0.01425 0.01692 0.01692 0.02412 0.02442 0.02889 0.02890 0.07169 0.07169 0.07296 0.07298 0.11103 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16081 0.21980 0.22000 0.22008 0.22318 0.23379 0.32575 0.33029 0.33134 0.34288 0.34296 0.34319 0.34326 0.34329 0.34503 0.35052 0.35089 0.35282 0.35635 0.38007 0.57324 0.59399 RFO step: Lambda=-6.05032630D-06 EMin= 8.46954848D-03 1 2 3 0.00248334 0.00000161 0.00000000 0.00000137 0.00000001 0.00000001 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.44749 3.44685 2.86016 2.56324 2.07832 2.86011 2.56330 2.07834 2.09329 2.09329 2.08741 2.09330 2.09329 2.08743 2.07501 2.07508 1.75167 2.15878 2.03598 2.08842 2.15871 2.03597 2.08851 1.93866 1.93865 1.94803 1.86548 1.88490 1.88491 1.93869 1.93868 1.94805 1.86547 1.88487 1.88487 2.15341 2.00582 2.12396 2.15374 2.00614 2.12331 -3.14130 0.00038 -3.14125 0.00043 2.10465 -2.10467 -0.00001 -1.03693 1.03694 -3.14158 -3.14150 0.00000 0.00007 3.14157 2.10463 -2.10467 -0.00002 -1.03694 1.03695 -3.14159 -3.14149 0.00000 0.00008 3.14157 0.00069 0.00079 0.00007 -0.00010 -0.00013 0.00008 -0.00012 -0.00014 -0.00016 -0.00016 -0.00012 -0.00016 -0.00016 -0.00013 -0.00021 -0.00023 0.00066 0.00018 -0.00009 -0.00009 0.00019 -0.00009 -0.00010 -0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00001 0.00005 -0.00028 0.00023 0.00002 -0.00030 0.00028 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 0.00229 0.00247 -0.00029 -0.00074 -0.00030 -0.00029 -0.00078 -0.00030 -0.00014 -0.00014 -0.00020 -0.00015 -0.00015 -0.00020 -0.00036 -0.00036 -0.00204 -0.00024 0.00047 -0.00023 -0.00025 0.00049 -0.00024 0.00000 -0.00001 -0.00015 -0.00004 0.00010 0.00011 -0.00001 -0.00001 -0.00015 -0.00004 0.00011 0.00011 -0.00037 -0.00172 0.00209 -0.00044 -0.00182 0.00225 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00134 0.00154 0.00041 0.00022 -0.00011 0.00045 0.00022 -0.00012 -0.00032 -0.00032 -0.00017 -0.00032 -0.00032 -0.00018 -0.00022 -0.00027 0.00279 0.00086 -0.00059 -0.00027 0.00091 -0.00060 -0.00031 -0.00019 -0.00017 0.00037 0.00027 -0.00014 -0.00014 -0.00019 -0.00018 0.00035 0.00026 -0.00013 -0.00013 0.00015 -0.00096 0.00082 0.00001 -0.00108 0.00107 0.00011 0.00007 0.00011 0.00007 -0.00005 0.00005 0.00000 -0.00007 0.00003 -0.00002 -0.00004 0.00000 -0.00001 0.00002 -0.00004 0.00005 0.00001 -0.00007 0.00003 -0.00002 -0.00004 0.00000 -0.00001 0.00003 0.00363 0.00401 0.00013 -0.00052 -0.00041 0.00016 -0.00056 -0.00042 -0.00047 -0.00046 -0.00036 -0.00047 -0.00047 -0.00038 -0.00058 -0.00063 0.00076 0.00062 -0.00012 -0.00050 0.00066 -0.00011 -0.00055 -0.00019 -0.00018 0.00022 0.00022 -0.00003 -0.00004 -0.00020 -0.00019 0.00020 0.00023 -0.00002 -0.00002 -0.00022 -0.00268 0.00290 -0.00043 -0.00290 0.00333 0.00011 0.00008 0.00011 0.00008 -0.00002 0.00002 0.00000 -0.00004 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00004 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00002 3.45112 3.45085 2.86028 2.56272 2.07791 2.86028 2.56274 2.07791 2.09283 2.09283 2.08704 2.09283 2.09283 2.08705 2.07443 2.07446 1.75243 2.15940 2.03587 2.08792 2.15937 2.03586 2.08796 1.93847 1.93847 1.94825 1.86571 1.88486 1.88487 1.93849 1.93849 1.94825 1.86570 1.88485 1.88486 2.15318 2.00314 2.12686 2.15331 2.00324 2.12664 -3.14119 0.00046 -3.14115 0.00051 2.10463 -2.10465 -0.00001 -1.03697 1.03694 3.14159 -3.14154 0.00000 0.00006 3.14159 2.10462 -2.10465 -0.00001 -1.03698 1.03694 3.14158 -3.14152 0.00000 0.00007 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000785 0.000186 0.008722 0.002483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.316916e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 6 7 4 6 8 5 7 9 10 11 12 13 14 15 16 17 1.8243 1.824 1.5135 1.3564 1.0998 1.5135 1.3564 1.0998 1.1077 1.1077 1.1046 1.1077 1.1077 1.1046 1.098 1.0981 -DE/DX = 0.0007|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 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 6 4 4 6 5 5 7 2 2 2 10 10 11 3 3 3 13 13 14 1 1 2 1 1 3 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 6 8 8 7 9 9 10 11 12 11 12 12 13 14 15 14 15 15 2 16 16 3 17 17 100.3634 123.6891 116.6533 119.6577 123.6847 116.6526 119.6627 111.077 111.0767 111.6139 106.8844 107.9967 107.9973 111.0785 111.0783 111.6151 106.8836 107.9949 107.9952 123.3811 114.9252 121.6938 123.4001 114.9431 121.6567 -DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 7 7 6 6 6 6 6 8 8 8 4 4 8 8 7 7 7 9 9 9 5 5 9 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 7 7 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 7 7 7 2 16 3 17 10 11 12 10 11 12 1 16 1 16 13 14 15 13 14 15 1 17 1 -179.9831 0.0216 -179.9806 0.0248 120.5873 -120.5889 -0.0006 -59.4115 59.4123 180.0007 -179.995 0.0 0.0038 179.9988 120.5864 -120.5887 -0.001 -59.4123 59.4127 180.0003 -179.9941 0.0002 0.0044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.1292 AuxInfo=1/0/N:4,5,2,3,6,7,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3/rA:17SC3C3CCC3C3HHHHHHHHHH/rB:;;s2;s3;s1s2;s1s3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.691350 0.000000 2.684709 5.173900 0.000000 4.104156 1.493858 6.399823 0.000000 4.097168 6.398453 1.493876 7.483200 0.000000 1.727613 1.339488 3.914123 2.496944 5.078155 0.000000 1.720287 3.913184 1.339451 5.079182 2.496966 2.613601 0.000000 2.858538 1.087633 5.525474 2.200775 6.876487 2.110035 4.389598 0.000000 2.853999 5.527714 1.087602 6.879621 2.200458 4.393119 2.110218 5.674700 0.000000 4.702143 2.130779 7.047246 1.094222 8.151733 3.202919 5.749162 2.547210 7.482658 0.000000 4.702371 2.130790 7.047424 1.094267 8.151744 3.202948 5.749286 2.547319 7.482961 1.774100 0.000000 4.377712 2.162260 6.332499 1.094614 7.240013 2.652155 4.993479 3.108583 6.966157 1.772472 1.772364 0.000000 4.695470 7.046220 2.130786 8.151922 1.094223 5.748526 3.202927 7.479936 2.546815 8.898800 8.720200 7.926459 0.000000 4.695760 7.046486 2.130844 8.152035 1.094341 5.748741 3.203040 7.480311 2.546913 8.720301 8.898975 7.926456 1.774100 0.000000 4.370589 6.329745 2.162331 7.238851 1.094537 4.990633 2.652356 6.961865 3.108377 7.925227 7.925087 6.843500 1.772316 1.772430 0.000000 2.450912 2.087423 3.961548 2.696288 4.863284 1.085916 2.628528 3.062035 4.671241 3.451543 3.451545 2.388228 5.568116 5.568139 4.547171 0.000000 2.445723 3.960459 2.086099 4.864666 2.694097 2.627029 1.086034 4.668104 3.061268 5.569331 5.569212 4.550332 3.449414 3.449582 2.386037 2.190801 0.000000 8.4157520 0.7661362 0.7084548 -9.88720 -9.88685 -7.69758 -5.72002 -5.71444 -5.70728 -0.78114 -0.72327 -0.68780 -0.62706 -0.57713 -0.50716 -0.49334 -0.43923 -0.40676 -0.37498 -0.37034 -0.36867 -0.35913 -0.32309 -0.31995 -0.31197 -0.30616 -0.28894 -0.23455 -0.16206 -0.01372 -0.00949 0.02863 0.07723 0.11140 0.11456 0.12793 0.14026 0.14216 0.16539 0.16633 0.17052 0.17187 0.17418 0.23763 0.24698 0.25150 0.25823 0.26833 0.27839 0.29522 0.31468 0.32171 0.33300 0.33786 0.34824 0.36342 0.36755 0.37869 0.38524 0.46384 0.48933 0.50643 0.55924 0.56271 0.58053 0.59956 0.60536 0.63434 0.74387 0.81657 0.84584 0.88668 0.89023 0.92753 0.98368 1.05250 1.05645 1.07187 1.07495 1.13506 1.20093 1.24769 1.31341 1.33065 1.33120 5.11345 5.13621 5.27995 7.42292 22.37237 22.40570 22.60796 22.61380 22.71862 22.73389 191.68327 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 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0.07916 0.08508 -0.14068 0.00021 -0.00006 -0.00283 0.01264 0.01741 -0.09813 0.00001 -0.13088 0.00001 0.00002 -0.00002 0.00006 -0.08080 -0.02064 -0.05192 -0.04727 0.00973 0.01275 -0.07261 0.01395 0.05479 0.03052 0.00041 -0.00001 -0.04401 0.07278 -0.00003 -0.00006 -0.05489 -0.13388 -0.02811 -0.01385 0.00006 -0.15138 -0.00003 0.04579 -0.09722 -0.00016 -0.00333 -0.08567 0.00000 0.05842 0.02075 0.01417 -0.07419 -0.06810 0.00003 0.04598 -0.02840 -0.02963 -0.26371 -0.01785 -0.10560 0.13114 -0.23530 -0.13291 -0.09809 -0.13992 -0.00031 0.00036 0.37217 -0.29611 0.96476 0.08011 1.09840 -0.04579 0.00004 -0.00082 -0.02940 0.04357 0.01620 0.01957 0.00251 -0.00153 0.00358 0.00077 0.00829 0.00021 -0.00057 0.00010 -0.00111 0.00140 -0.00012 0.00086 0.00258 -0.00111 -0.00065 0.00000 0.00296 -0.00179 -0.00396 0.00544 -0.02118 -0.05528 -0.06097 0.01370 0.02159 -0.09380 0.00015 -0.00006 0.02232 0.00369 0.02458 -0.07175 0.00005 -0.16386 -0.00005 0.00008 0.00006 0.00026 -0.18361 -0.17430 -0.85000 0.10729 -0.00521 -0.17804 -0.36538 0.17405 0.42732 0.20023 0.00263 -0.00027 0.15922 1.01548 -0.00008 -0.00096 -0.57713 -1.55221 -0.69108 -0.25542 0.00074 -1.60876 -0.00013 0.20813 -1.34403 -0.00118 0.43933 -1.17704 -0.00016 0.44137 1.82599 -0.75454 -3.02991 0.16422 0.00400 1.52678 0.81131 0.69465 0.22976 -0.39729 0.39881 -0.20895 0.65039 -0.00254 0.16098 0.60946 0.00132 -0.00061 -1.13135 0.83058 -2.55770 0.44131 -3.97576 0.48391 -0.00036 0.00749 0.10496 -0.21952 -0.01323 -0.08770 -0.02553 -0.01946 -0.00942 -0.04667 -0.04563 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 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 C 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 0.74099 1.22744 0.97631 1.00860 1.08570 0.81466 1.79086 1.79870 1.80973 0.21085 0.21011 0.20889 0.61975 0.71520 0.84808 0.22691 0.51394 0.88553 1.17436 0.81421 0.74862 0.45345 0.90906 0.92030 0.78103 -0.01899 0.10564 0.23001 1.17436 0.81421 0.74841 0.45305 0.90888 0.91988 0.78195 -0.01824 0.10570 0.23038 1.17419 0.81435 0.73039 0.68807 0.90601 0.90644 0.92862 0.18048 0.17913 0.21300 1.17419 0.81435 0.73040 0.68794 0.90621 0.90627 0.92847 0.18077 0.17907 0.21300 1.17434 0.81416 0.76002 0.56873 0.92225 0.90777 0.82598 -0.00223 0.18655 0.29873 1.17433 0.81416 0.76041 0.56692 0.92431 0.90953 0.82673 -0.00296 0.18734 0.29856 0.52046 0.24731 0.52054 0.24739 0.51256 0.26015 0.51255 0.26018 0.51453 0.26723 0.51261 0.26029 0.51256 0.26037 0.51459 0.26731 0.51402 0.24825 0.51399 0.24759 0.0231 1.2754 -0.0002 1.2756 -42.8532 -48.9218 -54.6930 0.0050 0.0017 -0.0005 5.9695 -0.0991 -5.8704 0.0050 0.0017 -0.0005 0.3834 15.0530 0.0002 0.0521 0.0277 -0.0010 0.0382 4.6684 -0.0007 0.0020 -1822.0327 -212.8906 -75.5684 0.0762 0.0034 -0.0080 -0.0004 -0.0041 0.0005 -348.5373 -332.4164 -52.8341 -0.0048 -0.0040 -0.0174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.1292 AuxInfo=1/0/N:4,5,2,3,6,7,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3/rA:17SC3C3CCC3C3HHHHHHHHHH/rB:;;s2;s3;s1s2;s1s3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.809103 0.000000 2.809062 5.399393 0.000000 4.240474 1.513530 6.637289 0.000000 4.240282 6.637009 1.513508 7.734390 0.000000 1.824335 1.356410 4.119559 2.531427 5.299086 0.000000 1.823994 4.119397 1.356442 5.299285 2.531384 2.802206 0.000000 2.959320 1.099800 5.745101 2.234672 7.109144 2.127374 4.585454 0.000000 2.959639 5.745451 1.099808 7.109693 2.234651 4.586009 2.127463 5.889297 0.000000 4.862520 2.173405 7.308850 1.107723 8.424951 3.260012 5.991706 2.604948 7.739530 0.000000 4.862568 2.173399 7.308816 1.107721 8.424796 3.260015 5.991577 2.604947 7.739655 1.779570 0.000000 4.498040 2.177748 6.545184 1.104607 7.469190 2.674726 5.189079 3.140999 7.170849 1.789777 1.789782 0.000000 4.862422 7.308662 2.173407 8.425013 1.107727 5.991594 3.259996 7.739092 2.604952 9.192441 9.018418 8.175197 0.000000 4.862484 7.308603 2.173402 8.424827 1.107724 5.991452 3.260004 7.739192 2.604950 9.018385 9.192164 8.174859 1.779566 0.000000 4.497655 6.544634 2.177752 7.468954 1.104618 5.188555 2.674665 7.170064 3.141005 8.174925 8.174616 7.055096 1.789768 1.789769 0.000000 2.494465 2.147223 4.085762 2.791822 5.009939 1.098050 2.734387 3.116117 4.784473 3.563633 3.563644 2.473422 5.734103 5.733740 4.679901 0.000000 2.494408 4.085953 2.146901 5.010565 2.791125 2.734564 1.098087 4.784335 3.115968 5.734681 5.734328 4.680822 3.562968 3.562985 2.472610 2.238095 0.000000 7.9436064 0.7105976 0.6576684 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= 96 96 96 96 96 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 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= 2066 LenP2D= 7007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.73D-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= 96 96 96 96 96 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -631.966831411675 -632.018839729348 -0.052008317673 -632.189316922268 -0.170477192920 -632.182351537867 0.006965384400 -632.219252852837 -0.036901314969 -632.219467367344 -0.000214514507 -632.219471439513 -0.000004072169 -632.219472436538 -0.000000997025 -632.219563066249 -0.000090629711 -632.219563042127 0.000000024122 -632.219563147360 -0.000000105233 -632.219563231436 -0.000000084076 -632.219563235278 -0.000000003842 -632.219563235351 -0.000000000073 -632.219563235354 -0.000000000003 -632.219563235361 -0.000000000007 -632.219563235 16 6.305251986013e+02 -2.151466412695e+03 5.576024315624e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736982. 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. 9.10405552e-03 5.01784004e-01 -9.03822927e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003265802 -0.041365027 -0.000000109 0.012100530 -0.000315605 0.000006208 -0.012558511 -0.000103498 -0.000004277 0.000735814 0.000104265 -0.000047167 -0.000783526 -0.000009577 0.000068674 0.026067101 0.015509238 0.000012051 -0.028754521 0.018151558 -0.000017649 0.001184647 -0.008145271 -0.000002666 -0.001183468 -0.008192697 0.000004907 0.007508005 0.000174085 0.005345810 0.007500918 0.000171922 -0.005320658 -0.002247572 0.005831661 0.000012560 -0.007531972 0.000193721 -0.005353744 -0.007491816 0.000215055 0.005290377 0.002289862 0.005875840 0.000001939 -0.006607583 0.006002083 0.000000793 0.006506290 0.005902248 0.000002951 0.041365027 0.009716179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -632.232134286822 -632.232309243754 -0.000174956931 -632.232253614043 0.000055629711 -632.232329993549 -0.000076379506 -632.232332507373 -0.000002513823 -632.232433030275 -0.000100522902 -632.232433084370 -0.000000054095 -632.232433090669 -0.000000006300 -632.232433163580 -0.000000072910 -632.232433172971 -0.000000009391 -632.232433173419 -0.000000000448 -632.232433173429 -0.000000000010 -632.232433173431 -0.000000000003 -632.232433173 13 6.298569710678e+02 -2.129881440610e+03 5.472271397805e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736982. 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.093509 -9.924332 -9.924297 -9.905725 -9.905692 -9.895287 -9.895268 -7.695053 -5.717970 -5.712766 -5.704898 -0.752451 -0.716673 -0.679386 -0.621847 -0.578469 -0.501723 -0.494905 -0.424818 -0.402902 -0.378460 -0.366424 -0.365550 -0.364902 -0.324291 -0.324017 -0.311090 -0.289860 -0.280101 -0.233579 -0.168560 -0.021175 -0.015450 0.013387 0.037630 0.100612 0.110532 0.121658 0.125888 0.135264 0.158654 0.160754 0.165602 0.165644 0.169329 0.229664 0.243217 0.251610 0.258754 0.266131 0.274535 0.277385 0.310066 0.319401 0.325028 0.336349 0.345674 0.357302 0.361747 0.369559 0.378053 0.451217 0.470420 0.504843 0.540524 0.559063 0.579268 0.586090 0.599475 0.629111 0.716465 0.811634 0.837469 0.876365 0.881720 0.919275 0.977579 1.046417 1.050983 1.056180 1.056952 1.107032 1.175065 1.220429 1.290716 1.313599 1.328930 5.115344 5.129778 5.252755 7.392275 22.357272 22.385376 22.595127 22.602170 22.694785 22.713578 191.638774 121.096162 15.956348 15.956343 15.957222 15.957609 15.957322 15.957372 18.391965 17.452246 17.460414 17.472061 1.787034 1.511355 1.668587 1.482505 1.784706 1.258210 1.328242 1.323312 1.143976 1.166868 0.936677 0.936027 1.365441 1.340630 1.135541 1.345642 1.285470 1.739997 1.121031 1.652172 1.415294 1.406758 1.797097 2.347948 1.309493 1.063784 1.173303 1.084586 1.146428 1.259082 1.002189 0.937725 0.879508 0.859861 1.254462 0.914799 1.400260 1.310989 1.132924 1.344614 1.750477 0.984467 0.958646 1.349321 1.368882 1.491028 1.623625 1.620024 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-0.06647 0.05755 0.07397 -0.00010 -0.03644 -0.01743 -0.25398 -0.03807 -0.15148 0.12631 -0.25820 -0.11876 0.05871 0.09312 -0.00007 -0.00007 0.42770 0.30134 0.91366 0.09575 0.93842 0.55284 0.00002 0.00093 -0.02410 0.03362 0.01751 0.02083 0.00294 -0.00161 0.00508 0.00157 0.00651 0.00014 -0.00049 0.00024 -0.00120 0.00130 -0.00016 0.00115 0.00170 -0.00125 -0.00053 0.00000 0.00717 0.00260 0.00232 0.00603 -0.01998 -0.06374 -0.06209 0.01128 0.03834 -0.09924 0.00002 0.00001 0.02256 0.01857 0.01589 -0.08126 0.00004 -0.16361 -0.00003 0.00008 0.00006 0.00018 -0.18442 -0.11156 -0.75122 -0.13358 -0.49320 -0.01415 0.26179 0.47834 0.11570 0.29559 0.02135 -0.00003 0.28970 1.17381 -0.00049 -0.00021 -0.60732 -1.33564 0.82316 -0.15375 -1.38954 -0.00146 0.00012 -0.01523 -0.94470 -0.00079 0.35960 -0.98267 -0.00021 0.48919 1.96144 -0.21099 -2.41108 -0.50627 2.05277 -0.00179 0.86976 0.44984 0.36593 -0.36613 0.46284 -0.19411 0.64511 -0.00966 -0.11813 -0.48237 0.00081 0.00014 -1.17104 -0.85097 -2.31343 0.42400 -3.49514 -1.67028 -0.00013 0.00167 0.11801 -0.14398 -0.02455 -0.08905 -0.03345 -0.02407 -0.00759 -0.04378 -0.03033 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 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 C 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 0.74104 1.22737 0.97741 1.00836 1.08439 0.85351 1.78904 1.79683 1.80994 0.21146 0.21098 0.20937 0.59078 0.68166 0.84332 0.28311 0.55577 0.91985 1.17442 0.81425 0.75014 0.47182 0.89618 0.91640 0.77331 -0.03099 0.09202 0.23192 1.17442 0.81425 0.75013 0.47177 0.89619 0.91635 0.77334 -0.03091 0.09204 0.23194 1.17423 0.81438 0.72822 0.70433 0.89558 0.89944 0.92222 0.18275 0.18111 0.21703 1.17423 0.81438 0.72822 0.70430 0.89565 0.89937 0.92221 0.18282 0.18102 0.21704 1.17448 0.81419 0.75619 0.59620 0.89127 0.88054 0.81188 0.00804 0.18156 0.30210 1.17448 0.81419 0.75619 0.59616 0.89141 0.88055 0.81190 0.00802 0.18156 0.30213 0.51371 0.26132 0.51371 0.26132 0.50719 0.26641 0.50719 0.26641 0.51029 0.27033 0.50719 0.26642 0.50719 0.26642 0.51029 0.27036 0.50966 0.26507 0.50965 0.26514 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S C C C C C C H H H H H H H H H H 0.205822 -0.089453 -0.089511 -0.719288 -0.719258 -0.416456 -0.416585 0.224969 0.224973 0.226400 0.226400 0.219373 0.226390 0.226391 0.219346 0.225277 0.225212 0.00000 6.99360249e-04 5.78920876e-01 4.04120529e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0018 1.4715 0.0000 1.4715 -40.6196 -49.1542 -55.3914 -0.0024 0.0000 -0.0001 7.7688 -0.7658 -7.0030 -0.0024 0.0000 -0.0001 -0.0093 17.1861 0.0031 -0.0074 1.9725 0.0011 -0.0103 5.6985 0.0009 0.0035 -1908.7671 -223.9469 -77.2855 0.2027 -0.0307 0.2393 -0.0014 -0.0299 -0.0012 -372.6256 -359.0539 -55.2237 -0.0004 -0.0094 0.0774 0 -632.2324332 6.631E-9 2.642E-4 5.7758908,-0.5693498,-5.206541,-0.0017501,0.0000073,-0.000093 C01[X(C6H10S1)] 0.0006994 0.5789209 0.000004 @ 0.000068442 -0.000506150 0.000000008 -0.000160466 -0.000052703 0.000000526 0.000187830 -0.000083218 -0.000000447 0.000262457 0.000043370 0.000000240 -0.000275473 0.000054556 -0.000000656 0.000988842 0.000423270 0.000001737 -0.001107590 0.000534755 -0.000001828 -0.000028178 0.000130060 -0.000000354 0.000031959 0.000134040 0.000000401 -0.000114482 0.000026338 -0.000111333 -0.000113399 0.000026792 0.000110605 0.000065115 -0.000109024 -0.000000390 0.000114735 0.000025302 0.000111997 0.000113285 0.000025232 -0.000110691 -0.000064125 -0.000114469 0.000000134 -0.000183314 -0.000266667 0.000000117 0.000214364 -0.000291484 -0.000000066 104.1292 AuxInfo=1/0/N:4,5,2,3,6,7,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3/rA:17SC3C3CCC3C3HHHHHHHHHH/rB:;;s2;s3;s1s2;s1s3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000142231 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H10S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.1292 0 1 AuxInfo=1/0/N:4,5,2,3,6,7,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3/rA:17SC3C3CCC3C3HHHHHHHHHH/rB:;;s2;s3;s1s2;s1s3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2737.inp" -scrdir="/scratch/" chk=000142231-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 000142231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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| 0.001107 0.000264 0.014042 0.004529 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.126227e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 320.5649012420 98 220 98 31 31 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 0 104.1292 AuxInfo=1/0/N:4,5,2,3,6,7,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3/rA:17SC3C3CCC3C3HHHHHHHHHH/rB:;;s2;s3;s1s2;s1s3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.809104 0.000000 2.809062 5.399393 0.000000 4.240475 1.513530 6.637289 0.000000 4.240282 6.637010 1.513507 7.734390 0.000000 1.824335 1.356410 4.119559 2.531427 5.299085 0.000000 1.823993 4.119397 1.356442 5.299285 2.531384 2.802205 0.000000 2.959321 1.099799 5.745101 2.234672 7.109144 2.127374 4.585453 0.000000 2.959639 5.745451 1.099808 7.109693 2.234651 4.586008 2.127463 5.889297 0.000000 4.862520 2.173405 7.308850 1.107723 8.424952 3.260013 5.991706 2.604948 7.739530 0.000000 4.862568 2.173398 7.308815 1.107721 8.424795 3.260015 5.991576 2.604946 7.739655 1.779569 0.000000 4.498040 2.177748 6.545184 1.104608 7.469190 2.674727 5.189079 3.140999 7.170849 1.789777 1.789781 0.000000 4.862422 7.308661 2.173406 8.425013 1.107726 5.991593 3.259995 7.739091 2.604952 9.192440 9.018417 8.175197 0.000000 4.862483 7.308603 2.173402 8.424827 1.107723 5.991451 3.260004 7.739192 2.604950 9.018385 9.192163 8.174858 1.779565 0.000000 4.497655 6.544633 2.177751 7.468953 1.104618 5.188555 2.674665 7.170064 3.141005 8.174924 8.174615 7.055095 1.789768 1.789768 0.000000 2.494465 2.147223 4.085762 2.791823 5.009939 1.098050 2.734387 3.116117 4.784473 3.563634 3.563643 2.473422 5.734102 5.733740 4.679900 0.000000 2.494408 4.085952 2.146902 5.010564 2.791126 2.734563 1.098088 4.784335 3.115969 5.734681 5.734327 4.680822 3.562969 3.562986 2.472610 2.238094 0.000000 C6H10S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.1292 AuxInfo=1/0/N:4,5,2,3,6,7,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3/rA:17SC3C3CCC3C3HHHHHHHHHH/rB:;;s2;s3;s1s2;s1s3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;; 7.9436068 0.7105976 0.6576684 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= 2066 LenP2D= 7007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.73D-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= 96 96 96 96 96 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -632.004179500558 -632.038592930858 -0.034413430300 -632.203593360145 -0.165000429287 -632.195482826189 0.008110533956 -632.231639856162 -0.036157029973 -632.232322152134 -0.000682295972 -632.232330493765 -0.000008341631 -632.232332539833 -0.000002046069 -632.232433051774 -0.000100511941 -632.232433157016 -0.000000105242 -632.232433116437 0.000000040578 -632.232433171054 -0.000000054617 -632.232433172784 -0.000000001730 -632.232433172983 -0.000000000199 -632.232433172996 -0.000000000013 -632.232433172996 0.000000000000 -632.232433173 16 6.298569715095e+02 -2.129881450575e+03 5.472271446502e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12737146. 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=12724172. 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= 3.85D-15 1.85D-09 XBig12= 3.22D+02 1.50D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.85D-15 1.85D-09 XBig12= 5.77D+01 1.79D+00. 51 vectors produced by pass 2 Test12= 3.85D-15 1.85D-09 XBig12= 1.38D-01 9.13D-02. 51 vectors produced by pass 3 Test12= 3.85D-15 1.85D-09 XBig12= 3.52D-05 1.24D-03. 26 vectors produced by pass 4 Test12= 3.85D-15 1.85D-09 XBig12= 2.90D-09 9.09D-06. 3 vectors produced by pass 5 Test12= 3.85D-15 1.85D-09 XBig12= 2.99D-13 1.00D-07. 1 vectors produced by pass 6 Test12= 3.85D-15 1.85D-09 XBig12= 1.95D-16 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 234 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.549 0.000 68.006 0.002 0.000 43.525 270.488 -0.002 115.859 0.011 0.000 63.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT243.600S 2017-07-17T23:18:57.000+02:00 -88.09351 -9.92433 -9.92430 -9.90572 -9.90569 -9.89529 -9.89527 -7.69505 -5.71797 -5.71277 -5.70490 -0.75245 -0.71667 -0.67939 -0.62185 -0.57847 -0.50172 -0.49491 -0.42482 -0.40290 -0.37846 -0.36642 -0.36555 -0.36490 -0.32429 -0.32402 -0.31109 -0.28986 -0.28010 -0.23358 -0.16856 -0.02118 -0.01545 0.01339 0.03763 0.10061 0.11053 0.12166 0.12589 0.13526 0.15865 0.16075 0.16560 0.16564 0.16933 0.22966 0.24322 0.25161 0.25875 0.26613 0.27454 0.27739 0.31007 0.31940 0.32503 0.33635 0.34567 0.35730 0.36175 0.36956 0.37805 0.45122 0.47042 0.50484 0.54052 0.55906 0.57927 0.58609 0.59947 0.62911 0.71647 0.81163 0.83747 0.87637 0.88172 0.91927 0.97758 1.04642 1.05098 1.05618 1.05695 1.10703 1.17506 1.22043 1.29072 1.31360 1.32893 5.11534 5.12978 5.25275 7.39228 22.35727 22.38538 22.59513 22.60217 22.69479 22.71358 191.63877 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S C C C C C C H H H H H H H H H H 0.205822 -0.089453 -0.089511 -0.719288 -0.719258 -0.416456 -0.416585 0.224969 0.224973 0.226400 0.226400 0.219373 0.226390 0.226391 0.219346 0.225277 0.225211 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S C C C C C C 0.205822 0.135515 0.135462 -0.047115 -0.047131 -0.191180 -0.191374 0.00000 -5.49996428e-04 -5.78921034e-01 4.45441570e-06 1.60548669e+02 -4.48687793e-04 6.80057415e+01 2.01240572e-03 3.59823753e-05 4.35250970e+01 -60.7301 -20.5095 -15.1727 -11.8870 -4.9013 -0.0028 -0.0026 -0.0008 88.4825 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 -60.7113 -20.3179 88.4825 175.4349 181.9575 216.4901 227.2024 233.2736 317.9273 370.5713 440.1732 723.1542 738.2227 747.5688 780.8945 928.7884 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