Gaussian 09 GINC-KIMIK2028 CBGUSER 000018965 EM64L-G09RevD.01 25-Apr-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 104.063 0 1 AuxInfo=1/0/N:8,5,3,6,7,4,2,1/CRV:5.3,7.1/rA:18OO1CCCCC3CHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s2s4;s7;s3;s3;s4;s5;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16142.inp" -scrdir="/scratch/" chk=000018965.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 000018965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 7 8 8 8 4 6 7 4 5 9 10 7 11 6 12 13 14 15 8 16 17 18 1.4326 1.4335 1.23 1.517 1.5081 1.094 1.0971 1.4922 1.0947 1.5113 1.0929 1.0964 1.0954 1.0934 1.5047 1.0929 1.0923 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 9 1 1 1 3 3 7 3 3 3 6 6 12 1 1 1 5 5 14 2 2 4 7 7 7 16 16 17 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 6 5 9 10 9 10 10 3 7 11 7 11 11 6 12 13 12 13 13 5 14 15 14 15 15 4 8 8 16 17 18 17 18 18 108.4834 102.334 112.5885 111.4831 113.023 109.8452 107.5713 107.3986 106.2433 107.7949 112.8243 112.409 109.8268 101.8909 113.7243 109.621 113.1213 109.9532 108.3835 106.1814 107.9302 109.7699 111.3206 112.7637 108.7433 121.6366 121.6384 116.7249 109.6906 110.0399 109.5292 110.2211 108.495 108.8362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 1 1 3 3 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 3 7 11 5 14 15 1 7 11 1 7 11 1 7 11 6 12 13 6 12 13 6 12 13 2 8 2 8 2 8 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 4.3206 125.2981 -117.0212 18.9449 -100.5142 141.1144 -25.5383 -142.2761 92.8625 -147.1776 96.0845 -28.7769 91.8166 -24.9212 -149.7826 35.4955 157.56 -80.947 156.8366 -81.0989 40.3941 -83.0244 39.0401 160.5331 -2.9997 176.9046 114.4214 -65.6744 -119.3219 60.5823 -34.3404 82.8766 -154.5861 -156.8184 -39.6014 82.9359 81.8605 -160.9224 -38.3851 126.0133 -112.5669 7.0387 -53.8909 67.5288 -172.8655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2302 LenP2D= 8592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.74D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00163 0.00418 0.00807 0.02819 0.03021 0.03325 0.04279 0.04807 0.05150 0.05512 0.05793 0.06105 0.06561 0.06952 0.07057 0.07195 0.07856 0.08894 0.09852 0.11189 0.11380 0.15285 0.15577 0.16133 0.16289 0.19805 0.22147 0.24251 0.26157 0.27886 0.29940 0.30990 0.32295 0.33045 0.33830 0.34042 0.34131 0.34281 0.34349 0.34403 0.34468 0.34488 0.34584 0.34921 0.36873 0.38450 0.88964 RFO step: Lambda=-1.82347051D-08. 1 2 0.00096989 0.00000096 0.00000098 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.83817 2.80799 2.37981 2.92510 2.94072 2.08275 2.08763 2.93297 2.08960 2.90831 2.08550 2.08737 2.09632 2.08203 2.86751 2.08747 2.09399 2.08007 1.85519 1.82277 1.95404 1.89825 1.95831 1.93580 1.89375 1.87000 1.83903 1.84185 1.99622 1.98381 1.91947 1.78736 1.96047 1.93350 1.96472 1.91977 1.89663 1.82041 1.92229 1.85400 1.94292 2.00359 1.91546 2.12492 2.14449 2.01288 1.91462 1.91345 1.93375 1.86927 1.92818 1.90340 -0.28960 1.84298 -2.40920 0.61330 -1.47320 2.73678 -0.14209 -2.17322 1.88553 -2.26505 1.98700 -0.23744 1.92564 -0.10549 -2.32993 0.49945 2.61148 -1.54705 2.61959 -1.55156 0.57308 -1.54251 0.56952 2.69417 -1.91528 1.18233 0.13367 -3.05191 2.39064 -0.79494 -0.68819 1.38431 -2.70951 -2.79729 -0.72479 1.46457 1.36810 -2.84259 -0.65322 2.29003 -1.94511 0.15656 -0.80703 1.24102 -2.94050 0.00005 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00017 0.00006 -0.00011 -0.00010 0.00006 0.00001 -0.00001 0.00017 0.00000 -0.00014 0.00002 0.00001 0.00000 0.00002 0.00003 0.00008 -0.00004 -0.00006 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00005 0.00006 -0.00006 -0.00003 0.00007 0.00007 -0.00009 0.00005 -0.00001 -0.00002 0.00010 -0.00003 -0.00009 0.00000 0.00020 -0.00020 -0.00032 0.00006 0.00012 -0.00017 0.00007 0.00024 0.00028 0.00025 0.00031 -0.00024 -0.00038 -0.00026 -0.00018 -0.00018 -0.00019 -0.00016 -0.00016 -0.00017 -0.00019 -0.00019 -0.00020 0.00006 0.00014 -0.00004 0.00006 0.00014 -0.00004 0.00006 0.00014 -0.00004 0.00011 0.00007 0.00011 0.00007 0.00009 0.00004 0.00010 0.00017 0.00011 0.00011 0.00017 0.00012 0.00013 0.00020 0.00014 -0.00171 -0.00206 -0.00166 -0.00166 -0.00201 -0.00161 0.00002 0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00003 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00002 0.00003 -0.00004 0.00005 0.00002 0.00002 -0.00002 -0.00003 -0.00002 0.00001 -0.00005 0.00001 0.00007 -0.00003 -0.00009 0.00003 -0.00001 0.00006 -0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00005 -0.00001 -0.00004 0.00000 0.00053 0.00054 0.00049 -0.00020 -0.00017 -0.00018 -0.00065 -0.00066 -0.00069 -0.00068 -0.00068 -0.00071 -0.00068 -0.00069 -0.00072 0.00052 0.00055 0.00060 0.00057 0.00060 0.00065 0.00053 0.00056 0.00061 0.00008 0.00006 0.00007 0.00005 0.00015 0.00013 -0.00021 -0.00025 -0.00022 -0.00022 -0.00026 -0.00023 -0.00028 -0.00032 -0.00029 -0.00041 -0.00042 -0.00038 -0.00039 -0.00040 -0.00036 0.00019 0.00007 -0.00011 -0.00008 0.00001 0.00000 0.00001 0.00020 0.00000 -0.00012 0.00001 0.00002 0.00000 0.00002 0.00000 0.00005 -0.00001 -0.00003 0.00003 -0.00004 0.00006 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00002 -0.00005 -0.00002 0.00004 0.00002 -0.00003 -0.00003 -0.00004 0.00013 0.00004 -0.00006 0.00005 -0.00004 -0.00002 0.00009 -0.00001 -0.00007 -0.00001 0.00021 -0.00020 -0.00034 0.00007 0.00017 -0.00018 0.00003 0.00023 0.00081 0.00079 0.00080 -0.00044 -0.00055 -0.00043 -0.00083 -0.00084 -0.00088 -0.00084 -0.00084 -0.00088 -0.00087 -0.00087 -0.00092 0.00058 0.00070 0.00056 0.00063 0.00075 0.00061 0.00059 0.00070 0.00057 0.00019 0.00013 0.00018 0.00012 0.00023 0.00017 -0.00010 -0.00008 -0.00011 -0.00011 -0.00008 -0.00011 -0.00015 -0.00012 -0.00015 -0.00211 -0.00248 -0.00203 -0.00204 -0.00241 -0.00196 2.83836 2.80805 2.37970 2.92501 2.94073 2.08275 2.08765 2.93318 2.08960 2.90818 2.08552 2.08739 2.09632 2.08205 2.86751 2.08752 2.09398 2.08004 1.85523 1.82274 1.95410 1.89827 1.95831 1.93578 1.89374 1.86999 1.83904 1.84181 1.99620 1.98385 1.91949 1.78733 1.96044 1.93346 1.96485 1.91982 1.89657 1.82046 1.92225 1.85398 1.94301 2.00358 1.91539 2.12491 2.14470 2.01269 1.91429 1.91352 1.93392 1.86909 1.92821 1.90363 -0.28878 1.84378 -2.40840 0.61286 -1.47375 2.73634 -0.14292 -2.17406 1.88465 -2.26589 1.98616 -0.23832 1.92477 -0.10637 -2.33085 0.50003 2.61218 -1.54649 2.62022 -1.55082 0.57370 -1.54192 0.57023 2.69474 -1.91508 1.18246 0.13385 -3.05179 2.39087 -0.79477 -0.68829 1.38423 -2.70961 -2.79740 -0.72488 1.46446 1.36795 -2.84271 -0.65337 2.28792 -1.94759 0.15453 -0.80907 1.23861 -2.94246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.004327 0.000970 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.516607e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 3 4 4 5 5 5 6 6 7 8 8 8 4 6 7 4 5 9 10 7 11 6 12 13 14 15 8 16 17 18 1.5019 1.4859 1.2593 1.5479 1.5562 1.1021 1.1047 1.5521 1.1058 1.539 1.1036 1.1046 1.1093 1.1018 1.5174 1.1046 1.1081 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 5 5 9 1 1 1 3 3 7 3 3 3 6 6 12 1 1 1 5 5 14 2 2 4 7 7 7 16 16 17 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 6 5 9 10 9 10 10 3 7 11 7 11 11 6 12 13 12 13 13 5 14 15 14 15 15 4 8 8 16 17 18 17 18 18 106.2947 104.4372 111.9582 108.7619 112.2032 110.9133 108.5041 107.143 105.3684 105.5303 114.3752 113.664 109.9777 102.4082 112.3268 110.7811 112.57 109.995 108.6688 104.3017 110.139 106.2265 111.3212 114.7972 109.7478 121.749 122.8705 115.3298 109.6999 109.6324 110.7958 107.101 110.4767 109.0565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 1 1 3 3 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 4 4 4 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 3 7 11 5 14 15 1 7 11 1 7 11 1 7 11 6 12 13 6 12 13 6 12 13 2 8 2 8 2 8 1 14 15 1 14 15 1 14 15 16 17 18 16 17 -16.5927 105.5952 -138.0371 35.1395 -84.4082 156.8057 -8.1411 -124.5165 108.0327 -129.7779 113.8467 -13.6042 110.331 -6.0444 -133.4952 28.6166 149.6271 -88.6397 150.0916 -88.8979 32.8353 -88.3792 32.6313 154.3645 -109.7372 67.7426 7.6588 -174.8614 136.9735 -45.5467 -39.4301 79.3152 -155.2434 -160.2729 -41.5276 83.9138 78.3865 -162.8682 -37.4267 131.2092 -111.4464 8.9704 -46.2392 71.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.063 AuxInfo=1/0/N:8,5,3,6,7,4,2,1/CRV:5.3,7.1/rA:18OO1CCCCC3CHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s2s4;s7;s3;s3;s4;s5;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.559972 0.000000 2.377630 3.419384 0.000000 1.432590 2.380106 1.516960 0.000000 2.355068 4.268055 1.508138 2.356488 0.000000 1.433524 3.619885 2.344699 2.325821 1.511253 0.000000 2.339832 1.229992 2.506770 1.492183 3.621358 3.385597 0.000000 3.740644 2.391390 3.133020 2.551521 4.544081 4.681352 1.504719 0.000000 3.287225 4.183013 1.094037 2.184727 2.182200 3.315053 3.088163 3.252663 0.000000 2.916896 3.308263 1.097054 2.173393 2.145076 2.772321 2.573894 3.075530 1.767800 0.000000 2.051648 3.083301 2.183042 1.094709 2.904366 3.026243 2.129107 2.821282 2.407535 3.051061 0.000000 3.305313 5.018505 2.189820 3.331647 1.092932 2.185305 4.435959 5.265116 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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 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|18 H 1S|2S 1.13232 0.85939 0.94565 0.89060 1.04618 1.11015 1.28788 0.23009 0.31936 0.39699 1.13252 0.85915 0.98043 0.84644 1.30576 1.09992 0.97314 0.40684 0.23536 0.31807 1.17422 0.81422 0.72892 0.61003 0.86854 0.91275 0.91956 0.06830 0.19438 0.19429 1.17432 0.81401 0.74949 0.51863 0.87725 0.78280 0.95229 0.02975 0.02735 0.17998 1.17423 0.81421 0.72969 0.59997 0.88637 0.87389 0.93970 0.11972 0.07208 0.25870 1.17434 0.81421 0.74803 0.58291 0.80036 0.90704 0.91334 0.11199 0.09704 0.16009 1.17460 0.81385 0.79901 0.30185 0.91597 0.86111 0.70135 0.08549 0.04869 0.13855 1.17416 0.81428 0.72966 0.69064 0.91642 0.91585 0.92963 0.19337 0.19194 0.21384 0.51672 0.23819 0.51709 0.25140 0.51991 0.23208 0.51615 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3.312838 4.584054 0.000000 3.114538 2.329821 1.104728 2.171727 2.206664 2.905204 2.573400 4.082391 1.791085 0.000000 2.089914 3.251939 2.234433 1.105770 3.147187 3.214754 2.191879 2.759743 2.415914 3.014445 0.000000 3.361764 4.403898 2.223601 3.391991 1.103601 2.211392 4.373988 5.713510 2.786489 2.438930 4.165652 0.000000 2.786496 4.867586 2.204879 2.947467 1.104588 2.179732 4.371369 5.463564 2.434752 3.088680 3.300385 1.794008 0.000000 2.138605 3.405602 2.824691 2.847973 2.200150 1.109326 3.253256 4.244630 3.891486 2.898281 3.852035 2.475331 3.094866 0.000000 2.082497 4.805935 3.394908 3.302689 2.237130 1.101764 4.254542 4.995252 4.221292 3.971554 3.946205 2.775208 2.467301 1.808429 0.000000 2.635471 3.204922 4.240969 2.748328 4.838559 3.939098 2.157051 1.104640 4.925158 4.535025 2.872022 5.737136 5.316781 4.042868 4.487533 0.000000 3.624458 3.104309 4.313464 2.937783 5.379747 4.943332 2.158777 1.108094 4.681156 4.531396 2.691529 6.277670 5.814701 5.115097 5.687561 1.779882 0.000000 3.920324 2.597007 4.768967 3.531597 5.683323 4.964423 2.167990 1.100726 5.433226 4.664580 3.820384 6.404187 6.374017 4.749260 5.726639 1.811778 1.798872 0.000000 3.7125513 1.5126400 1.2986453 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2302 LenP2D= 8554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.10D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -384.363131623610 -384.427896195981 -0.064764572371 -384.495524531546 -0.067628335566 -384.122354210732 0.373170320814 -384.524246913664 -0.401892702932 -384.557587268672 -0.033340355008 -384.558635788575 -0.001048519903 -384.558670788204 -0.000034999629 -384.558673072503 -0.000002284299 -384.558730319657 -0.000057247154 -384.558730411969 -0.000000092312 -384.558730387222 0.000000024747 -384.558730454739 -0.000000067517 -384.558730457751 -0.000000003013 -384.558730457788 -0.000000000036 -384.558730457798 -0.000000000010 -384.558730457800 -0.000000000002 -384.558730458 17 3.834446249974e+02 -1.688070940808e+03 5.254894697786e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13745619. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.20927581e-01 1.78129200e+00 -9.74888346e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006680383 -0.019399498 -0.020515633 0.010891267 -0.032879417 0.017403457 0.004833750 0.021665851 0.007402026 0.005577653 -0.005872671 -0.006915261 -0.017218748 0.007196310 -0.003224332 -0.017433818 -0.011553088 0.011929524 0.017241832 0.019637781 -0.004605617 0.006701294 -0.001774362 -0.001293716 0.001268636 0.005256199 -0.001821686 0.003515714 -0.000619043 0.005516216 0.002112039 0.006558421 -0.009312247 -0.003564360 0.002373288 0.004736110 -0.004190020 0.001600682 -0.004861694 -0.002247179 -0.002597706 0.010420908 -0.003769629 -0.005185172 -0.003245625 0.000169212 0.007716122 -0.006309230 -0.001544697 0.009244838 0.002250664 0.004337436 -0.001368533 0.002446137 0.032879417 0.009984325 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -384.576695827990 -384.576707009162 -0.000011181172 -384.576706660676 0.000000348486 -384.576707112337 -0.000000451660 -384.576707117589 -0.000000005252 -384.576707125536 -0.000000007947 -384.576707125630 -0.000000000094 -384.576707125630 0.000000000000 -384.576707126 8 3.827202647310e+02 -1.671561376879e+03 5.177679828301e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13744836. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 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 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 -18.769104 -18.762872 -9.992432 -9.955878 -9.943854 -9.905226 -9.900889 -9.897740 -0.959302 -0.934031 -0.713129 -0.699966 -0.659351 -0.561031 -0.538341 -0.475299 -0.453857 -0.432342 -0.415198 -0.396646 -0.379137 -0.367360 -0.359906 -0.347440 -0.318235 -0.314831 -0.311735 -0.293961 -0.275806 -0.230375 -0.192277 -0.074473 0.063963 0.075758 0.092907 0.098139 0.109664 0.113151 0.135295 0.139606 0.145570 0.164666 0.172310 0.176793 0.199481 0.206645 0.213498 0.223711 0.244393 0.253366 0.255915 0.271587 0.281202 0.308148 0.317927 0.324406 0.338813 0.353463 0.376201 0.399760 0.409886 0.418339 0.432940 0.460269 0.473024 0.513373 0.529309 0.535263 0.647343 0.714707 0.748672 0.805114 0.841742 0.850888 0.898393 0.906418 0.965078 0.975310 0.988523 1.008454 1.037689 1.077864 1.088537 1.108516 1.140148 1.149759 1.211178 1.228722 1.262941 1.433271 1.637806 1.714769 22.386125 22.488969 22.570464 22.606535 22.621657 22.663309 41.519592 41.521764 29.118348 29.117202 15.957137 15.958281 15.959190 15.957772 15.956948 15.954641 2.576114 2.466739 1.611910 1.560761 1.477908 1.586106 1.439865 1.516270 1.177158 1.335534 1.319609 1.097614 1.520948 1.279831 1.397077 1.610652 1.427115 1.376298 1.668171 1.215686 2.133042 2.244489 2.341715 2.131266 1.899389 1.475774 1.199566 1.331741 1.071294 1.186941 1.556127 1.180128 1.109008 1.354099 1.100127 1.085191 1.602676 1.088851 1.410664 1.679520 1.166594 1.441642 1.238788 1.413054 1.415905 1.897123 1.591525 1.524451 2.007586 2.022567 1.383398 2.471278 2.135549 1.985449 2.076984 1.988709 2.392482 2.174572 2.037874 2.418270 2.318142 2.621348 2.560043 2.611613 2.775726 2.787589 3.060213 2.933200 2.969924 2.870063 3.023437 2.983204 2.722003 2.557335 2.635637 2.609730 2.643665 2.691516 2.789411 2.777047 2.614535 2.850514 5.092932 5.169441 57.417587 57.407829 57.406562 57.387989 57.388810 57.372240 105.845214 105.846812 3.827202647310D+02 PT1198.100S 2017-04-25T00:19:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C H H H H H H H H H H -0.218618 -0.157647 -0.485193 -0.105871 -0.468555 -0.309354 0.159522 -0.769780 0.245093 0.231503 0.248008 0.240134 0.228036 0.201918 0.223852 0.233119 0.243242 0.260591 0.00000 -9.90523 -9.90089 -9.89774 -0.95930 -0.93403 -0.71313 -0.69997 -0.65935 -0.56103 -0.53834 -0.47530 -0.45386 -0.43234 -0.41520 -0.39665 -0.37914 -0.36736 -0.35991 -0.34744 -0.31823 -0.31483 -0.31173 -0.29396 -0.27581 -0.23037 -0.19228 -0.07447 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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 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|18 H 1S|2S 1.13248 0.85928 0.95348 0.91257 1.13192 1.06034 1.18862 0.35500 0.27856 0.39555 1.13256 0.85914 0.97890 0.86400 1.31873 0.97517 1.06806 0.44345 0.36127 0.21267 1.17427 0.81425 0.72396 0.63091 0.83898 0.90515 0.92887 0.07186 0.20436 0.18863 1.17449 0.81397 0.74492 0.59277 0.88295 0.76054 0.89708 0.04096 0.05991 0.15286 1.17431 0.81427 0.72949 0.61064 0.89079 0.84298 0.92609 0.14178 0.07724 0.22476 1.17446 0.81419 0.74903 0.60958 0.77489 0.90708 0.89177 0.10640 0.10666 0.17089 1.17474 0.81389 0.80317 0.33097 0.90589 0.65427 0.85939 0.04628 0.16744 0.01817 1.17419 0.81429 0.72774 0.70985 0.89324 0.92110 0.92638 0.17162 0.20689 0.21713 0.51412 0.25695 0.50729 0.22811 0.51693 0.25608 0.51199 0.26465 0.51413 0.26050 0.51469 0.27839 0.51597 0.25247 0.50121 0.23123 0.50231 0.26721 0.50597 0.24240 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C H H H H H H H H H H -0.267808 -0.213944 -0.481240 -0.120448 -0.432364 -0.304952 0.225801 -0.762431 0.228927 0.264592 0.226991 0.223358 0.225363 0.206920 0.231563 0.267555 0.230480 0.251634 0.00000 -5.04268857e-01 2.85394009e-01 -5.65230665e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2817 0.7254 -1.4367 2.0574 -43.2308 -45.6809 -55.2343 0.6367 -5.1745 -3.1710 4.8179 2.3678 -7.1857 0.6367 -5.1745 -3.1710 5.5425 -54.4382 -24.9649 -0.1692 -20.6168 -13.0706 -7.1439 -21.5446 -8.8603 -4.0856 -818.4156 -256.8020 -261.7483 -16.6699 -11.9049 -17.7140 -41.5044 -26.6577 -46.7846 -179.6577 -188.9418 -83.4401 -18.6132 -2.9401 -10.2316 0 -384.5767071 8.718E-9 2.002E-5 3.5819594,1.7603959,-5.3423553,0.4733869,-3.8471067,-2.3575332 C01 [X(C6H10O2)] -0.5042689 0.285394 -0.5652307 @ 0.000004667 -0.000060014 -0.000021273 -0.000009677 0.000006027 -0.000035080 0.000012304 -0.000001403 -0.000020209 -0.000026579 0.000079845 0.000006658 0.000006790 -0.000028970 0.000012138 -0.000014471 0.000020897 0.000017246 0.000044438 -0.000012207 0.000052132 0.000002287 0.000009821 0.000006534 -0.000003195 0.000001379 0.000001863 0.000004058 -0.000001631 -0.000000628 -0.000009235 -0.000011742 -0.000012740 -0.000006575 0.000012175 0.000001859 0.000001321 -0.000004527 -0.000004402 0.000006354 -0.000001518 0.000007865 0.000000894 -0.000009655 0.000012180 -0.000005306 -0.000004998 0.000001182 -0.000009680 -0.000000290 -0.000016816 0.000001604 0.000006811 -0.000008507 104.063 AuxInfo=1/0/N:8,5,3,6,7,4,2,1/CRV:5.3,7.1/rA:18OO1CCCCC3CHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s2s4;s7;s3;s3;s4;s5;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000018965 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:8,5,3,6,7,4,2,1/CRV:5.3,7.1/rA:18OO1CCCCC3CHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s2s4;s7;s3;s3;s4;s5;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17091.inp" -scrdir="/scratch/" chk=000018965-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 000018965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 0.000060 0.097695 0.040372 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.530520e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 386.4964442149 100 232 100 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,5,3,6,7,4,2,1/CRV:5.3,7.1/rA:18OO1CCCCC3CHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s2s4;s7;s3;s3;s4;s5;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.334377 0.000000 2.454006 2.878310 0.000000 1.501894 2.460045 1.547894 0.000000 2.388795 3.963018 1.556161 2.453308 0.000000 1.485921 3.762090 2.412345 2.390811 1.539009 0.000000 2.429022 1.259339 2.605358 1.552063 3.649951 3.294097 0.000000 3.038100 2.441885 3.973293 2.593578 4.883322 4.240264 1.517421 0.000000 3.279455 3.609441 1.102142 2.210552 2.220947 3.356311 3.312838 4.584055 0.000000 3.114538 2.329821 1.104729 2.171727 2.206665 2.905205 2.573401 4.082391 1.791085 0.000000 2.089914 3.251939 2.234433 1.105770 3.147187 3.214754 2.191879 2.759744 2.415914 3.014446 0.000000 3.361763 4.403898 2.223601 3.391991 1.103601 2.211393 4.373989 5.713510 2.786489 2.438930 4.165652 0.000000 2.786495 4.867586 2.204879 2.947467 1.104588 2.179732 4.371369 5.463563 2.434751 3.088680 3.300384 1.794008 0.000000 2.138605 3.405603 2.824690 2.847973 2.200149 1.109326 3.253257 4.244630 3.891485 2.898281 3.852035 2.475331 3.094865 0.000000 2.082496 4.805935 3.394907 3.302688 2.237129 1.101763 4.254542 4.995251 4.221292 3.971554 3.946205 2.775208 2.467301 1.808428 0.000000 2.635472 3.204921 4.240969 2.748328 4.838559 3.939098 2.157050 1.104639 4.925158 4.535024 2.872022 5.737136 5.316780 4.042868 4.487533 0.000000 3.624458 3.104309 4.313464 2.937783 5.379747 4.943331 2.158776 1.108094 4.681156 4.531396 2.691529 6.277670 5.814700 5.115097 5.687561 1.779881 0.000000 3.920324 2.597006 4.768967 3.531597 5.683323 4.964422 2.167989 1.100726 5.433226 4.664580 3.820384 6.404186 6.374016 4.749260 5.726639 1.811778 1.798872 0.000000 C6H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,5,3,6,7,4,2,1/CRV:5.3,7.1/rA:18OO1CCCCC3CHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s2s4;s7;s3;s3;s4;s5;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 3.7125520 1.5126400 1.2986453 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= 2346 NPrTT= 11826 LenC2= 2302 LenP2D= 8554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.10D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -384.398309344579 -384.456451354925 -0.058142010347 -384.511398223114 -0.054946868189 -384.186324821435 0.325073401680 -384.548585539516 -0.362260718081 -384.574700491524 -0.026114952008 -384.576563930510 -0.001863438986 -384.576612224655 -0.000048294145 -384.576615318343 -0.000003093688 -384.576648939098 -0.000033620755 -384.576648998905 -0.000000059808 -384.576649023405 -0.000000024500 -384.576649104051 -0.000000080646 -384.576649106267 -0.000000002216 -384.576649106298 -0.000000000031 -384.576649106299 -0.000000000001 -384.576649106308 -0.000000000009 -384.576649106 17 3.827205191343e+02 -1.671561707483e+03 5.177680950275e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13745004. IVT= 49954 IEndB= 49954 NGot= 939524096 MDV= 926720368 LenX= 926720368 LenY= 926709927 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13742089. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.75D-15 1.75D-09 XBig12= 7.93D+01 3.76D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.75D-15 1.75D-09 XBig12= 3.23D+01 9.56D-01. 54 vectors produced by pass 2 Test12= 3.75D-15 1.75D-09 XBig12= 6.21D-02 3.50D-02. 54 vectors produced by pass 3 Test12= 3.75D-15 1.75D-09 XBig12= 1.39D-05 4.77D-04. 26 vectors produced by pass 4 Test12= 3.75D-15 1.75D-09 XBig12= 7.81D-10 3.84D-06. 3 vectors produced by pass 5 Test12= 3.75D-15 1.75D-09 XBig12= 6.36D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 245 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.592 0.419 64.954 -2.136 -1.852 59.372 106.296 -4.993 119.862 -2.626 -15.479 103.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT360.900S 2017-04-25T00:21:06.000+02:00 -18.76909 -18.76287 -9.99243 -9.95587 -9.94385 -9.90521 -9.90089 -9.89774 -0.95930 -0.93403 -0.71312 -0.69996 -0.65935 -0.56103 -0.53834 -0.47530 -0.45384 -0.43233 -0.41520 -0.39665 -0.37913 -0.36736 -0.35991 -0.34744 -0.31824 -0.31483 -0.31174 -0.29396 -0.27580 -0.23037 -0.19228 -0.07447 0.06397 0.07576 0.09292 0.09814 0.10967 0.11315 0.13531 0.13960 0.14558 0.16466 0.17232 0.17679 0.19947 0.20665 0.21351 0.22372 0.24439 0.25336 0.25593 0.27159 0.28121 0.30816 0.31792 0.32444 0.33883 0.35347 0.37620 0.39978 0.40985 0.41835 0.43298 0.46026 0.47305 0.51339 0.52932 0.53526 0.64735 0.71472 0.74870 0.80515 0.84176 0.85090 0.89841 0.90643 0.96510 0.97531 0.98851 1.00846 1.03768 1.07788 1.08854 1.10852 1.14015 1.14976 1.21118 1.22873 1.26293 1.43328 1.63782 1.71475 22.38613 22.48897 22.57047 22.60654 22.62165 22.66331 41.51959 41.52177 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C H H H H H H H H H H -0.267842 -0.213992 -0.481121 -0.120578 -0.432271 -0.304839 0.225845 -0.762405 0.228913 0.264541 0.227062 0.223319 0.225308 0.206890 0.231548 0.267535 0.230464 0.251623 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.267842 -0.213992 0.012334 0.106484 0.016356 0.133599 0.225845 -0.012783 0.00000 5.08648857e-01 -2.18689824e-01 5.90269841e-01 7.75923980e+01 4.19219576e-01 6.49541783e+01 -2.13554862e+00 -1.85199821e+00 5.93717264e+01 -37.0239 -28.2530 -14.2652 -0.0007 -0.0006 0.0001 39.3164 51.8041 127.4820 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 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 36.1306 50.2246 127.4742 178.6649 260.7752 281.4903 359.3796 545.4645 564.6050 577.6524 667.0256 750.0048 839.7839 859.5658 890.1838 915.1694 931.3250 966.1917 996.4116 1029.3213 1051.7867 1105.7986 1156.6973 1170.1079 1185.6019 1220.5779 1264.1548 1286.8265 1309.3435 1326.0898 1334.2748 1365.1685 1442.4170 1453.9047 1460.9730 1471.9930 1482.4007 1635.3543 2974.5983 2981.2427 3014.6182 3015.9976 3021.3814 3069.9601 3079.5828 3086.9419 3098.8585 3126.1998 3.9720 3.1324 1.0402 2.7378 2.1911 4.0572 3.2341 3.1282 3.4846 2.1532 3.3101 3.2804 3.3509 2.4253 1.5755 2.8421 2.3220 1.7624 2.2662 2.1996 1.8484 1.9263 1.4311 1.3928 1.9557 1.3855 1.2075 1.3105 1.3199 1.2871 1.5660 1.2820 1.0634 1.0609 1.0914 1.0848 1.0989 8.0761 1.0669 1.0385 1.0644 1.0731 1.0711 1.0933 1.1012 1.1005 1.1051 1.1013 0.0031 0.0047 0.0100 0.0515 0.0878 0.1894 0.2461 0.5484 0.6545 0.4233 0.8677 1.0872 1.3923 1.0558 0.7356 1.4024 1.1866 0.9694 1.3256 1.3731 1.2048 1.3878 1.1281 1.1235 1.6197 1.2162 1.1369 1.2786 1.3332 1.3336 1.6426 1.4077 1.3036 1.3213 1.3725 1.3849 1.4228 12.7255 5.5619 5.4384 5.6992 5.7512 5.7609 6.0708 6.1530 6.1787 6.2524 6.3413 4.8162 5.1840 0.3301 4.7614 14.1700 0.7018 2.8149 0.6269 14.9815 4.3579 4.6627 2.6875 17.6081 8.1969 9.0494 8.6536 16.3412 1.6064 39.2402 8.8738 6.9210 2.6490 6.4659 8.7002 59.6751 2.5066 0.2281 29.8379 5.2364 0.9735 6.5403 72.5895 23.5421 22.6039 6.6824 11.0193 8.3669 95.6205 58.9299 2.5993 9.0090 44.9936 31.3561 7.5809 10.7210 28.4986 39.6681 13.0185 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.02 0.00 0.03 -0.18 0.18 0.20 0.02 0.03 -0.19 0.01 0.06 -0.07 0.05 -0.06 0.03 0.09 -0.13 0.10 -0.04 0.04 0.00 0.08 -0.12 -0.13 -0.05 0.21 -0.27 0.06 -0.09 -0.34 0.05 0.16 -0.03 0.13 -0.16 0.02 -0.05 0.01 0.14 0.20 -0.24 0.03 0.07 -0.16 0.27 0.19 -0.06 -0.25 0.06 -0.29 -0.11 0.06 -0.11 -0.10 0.02 -0.03 0.21 0.06 0.06 0.05 0.02 0.00 0.07 0.00 0.02 0.08 -0.06 0.04 -0.19 -0.15 -0.02 -0.02 0.04 0.00 -0.02 0.07 -0.07 -0.18 0.17 -0.13 0.11 -0.06 0.11 0.22 -0.08 0.08 0.08 -0.23 0.05 -0.34 0.14 0.10 -0.31 -0.34 -0.09 0.03 -0.14 0.00 -0.09 0.14 -0.04 -0.13 -0.08 -0.09 -0.24 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