Gaussian 09 GINC-KIMIK2031 CBGUSER 000042848 EM64L-G09RevD.01 12-May-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 130.0804 0 1 AuxInfo=1/0/N:10,7,4,5,6,8,9,3,1,2/E:(4,5)(6,7)(9,10)/rA:27OONCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5;s2s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10044.inp" -scrdir="/scratch/" chk=000042848.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 000042848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 8 26 9 27 4 5 6 7 11 12 8 13 14 9 15 16 10 17 18 19 20 21 22 23 24 25 1.4215 0.9725 1.4216 0.9725 1.4581 1.464 1.464 1.5267 1.0937 1.0979 1.5204 1.0983 1.0932 1.5204 1.0981 1.0935 1.521 1.093 1.0965 1.0953 1.0919 1.0949 1.0912 1.0948 1.095 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 8 9 4 4 5 3 3 3 7 7 11 3 3 3 8 8 13 3 3 3 9 9 15 4 4 4 10 10 17 1 1 1 5 5 19 2 2 2 6 6 21 7 7 7 23 23 24 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 26 27 5 6 6 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 107.1325 107.668 110.619 110.6129 110.2867 110.306 111.6015 111.3679 105.7758 109.9396 107.6691 110.6753 111.9945 112.6712 110.1573 104.6405 106.3773 110.6724 111.9131 112.5988 110.2086 104.3973 106.7297 111.3514 112.7671 110.5525 104.6449 109.4331 107.8615 108.7387 108.5011 105.6507 111.321 113.1995 109.1802 108.7454 108.1067 105.1193 111.5263 114.2924 108.6989 110.9928 111.093 110.3266 108.2936 107.9635 108.0576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 26 26 26 27 27 27 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 19 20 6 21 22 7 11 12 7 11 12 8 13 14 8 13 14 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 -178.9038 -57.6799 59.2905 60.7464 -178.0128 -62.0533 -179.9994 -62.7217 57.6403 57.5001 174.7778 -64.8602 61.7646 -61.579 178.5347 -175.5447 61.1117 -58.7746 -178.2321 58.4184 -61.8144 59.0737 -64.2758 175.4913 -179.1227 -61.8349 59.002 60.0503 177.338 -61.825 -55.9262 61.3616 -177.8015 179.2625 59.7832 -63.6515 -56.339 -175.8183 60.747 57.6358 -61.8436 174.7217 179.2572 60.1356 -63.654 -56.4142 -175.5358 60.6746 57.8646 -61.2569 174.9534 -60.4662 60.0883 179.9023 177.4195 -62.026 57.788 62.0559 -177.3896 -57.5756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 21997 LenC2= 4248 LenP2D= 14598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.86D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00253 0.00372 0.00462 0.00514 0.00528 0.00921 0.01007 0.01398 0.02217 0.03654 0.04299 0.04437 0.04518 0.04895 0.05317 0.05536 0.05572 0.05574 0.05645 0.05693 0.05761 0.05886 0.06163 0.08264 0.09293 0.09468 0.09612 0.11209 0.11769 0.12131 0.12617 0.12943 0.13126 0.13350 0.14232 0.15983 0.16006 0.16035 0.16073 0.16581 0.19624 0.20510 0.21393 0.21647 0.22057 0.22166 0.25058 0.29052 0.30321 0.30473 0.30977 0.31167 0.32949 0.33851 0.33896 0.34077 0.34230 0.34244 0.34273 0.34313 0.34321 0.34396 0.34479 0.34572 0.34653 0.34804 0.34935 0.37042 0.38950 0.41892 0.42379 0.44463 0.52377 0.52878 RFO step: Lambda=-1.70972749D-07. 1 2 3 0.00196155 0.00000638 0.00000000 0.00000660 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.78569 1.86985 2.78333 1.87250 2.80469 2.80091 2.79282 2.91807 2.09251 2.11593 2.90090 2.10580 2.08873 2.91649 2.11862 2.08725 2.91779 2.09363 2.09119 2.09644 2.09979 2.08034 2.09961 2.09134 2.09113 2.08804 1.91121 1.89945 1.99198 1.99972 1.99541 1.97584 1.88340 1.94635 1.89225 1.90754 1.85349 1.94017 1.96238 1.91308 1.89728 1.88600 1.86181 1.94875 1.95539 1.90873 1.90641 1.88271 1.85829 1.95787 1.91464 1.89148 1.91127 1.92914 1.85661 1.85485 1.94843 1.93662 1.90804 1.92274 1.89304 1.95082 1.83324 1.93604 1.91820 1.93061 1.89169 1.94082 1.94146 1.94026 1.87840 1.87977 1.88026 -3.12000 -1.04096 1.07295 1.07489 -3.12894 -1.08870 -2.59426 -0.50005 1.52918 1.34097 -2.84800 -0.81878 1.50513 -0.62655 -2.69420 -2.42811 1.72340 -0.34426 -2.51351 1.62490 -0.43119 1.42329 -0.72149 -2.77757 -3.12008 -0.99186 1.02840 1.07395 -3.08102 -1.06075 -0.93921 1.18901 -3.07391 -3.09557 1.08231 -0.99632 -0.92655 -3.03186 1.17270 1.08767 -1.01764 -3.09627 -3.13026 1.12458 -0.96362 -0.95780 -2.98615 1.20884 1.05527 -0.97307 -3.06127 -1.03221 1.06122 -3.12656 3.12084 -1.06892 1.02648 1.08095 -3.10881 -1.01341 -0.00003 0.00000 -0.00009 0.00000 -0.00003 0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00006 0.00004 -0.00007 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00001 -0.00001 0.00002 0.00005 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00005 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00005 0.00002 0.00011 0.00021 0.00015 0.00004 0.00000 -0.00007 -0.00008 -0.00010 0.00005 0.00008 -0.00007 0.00005 0.00014 0.00002 -0.00004 0.00004 -0.00004 0.00005 -0.00001 -0.00001 0.00003 0.00003 0.00005 0.00003 -0.00007 -0.00013 0.00011 0.00012 -0.00005 -0.00009 -0.00023 0.00000 0.00026 0.00000 -0.00019 0.00014 0.00017 -0.00012 0.00001 -0.00006 0.00004 -0.00008 -0.00008 0.00015 0.00005 -0.00021 0.00028 -0.00013 -0.00012 0.00006 0.00014 -0.00021 0.00027 0.00003 -0.00028 0.00023 -0.00005 0.00000 -0.00008 0.00023 0.00002 -0.00015 -0.00002 0.00016 -0.00013 -0.00010 0.00002 0.00003 0.00003 0.00441 0.00410 0.00425 -0.00107 -0.00109 -0.00104 0.00074 0.00049 0.00072 0.00080 0.00055 0.00079 0.00200 0.00192 0.00194 0.00184 0.00176 0.00177 0.00014 0.00026 0.00023 0.00028 0.00040 0.00037 0.00068 0.00059 0.00084 0.00083 0.00073 0.00098 0.00065 0.00055 0.00080 0.00061 0.00057 0.00066 0.00049 0.00044 0.00053 0.00052 0.00047 0.00056 0.00145 0.00153 0.00164 0.00141 0.00149 0.00159 0.00150 0.00158 0.00168 -0.00179 -0.00175 -0.00187 -0.00192 -0.00188 -0.00200 -0.00205 -0.00201 -0.00214 -0.00005 -0.00001 -0.00020 -0.00002 0.00001 -0.00003 0.00002 -0.00003 -0.00003 0.00003 0.00008 0.00001 -0.00005 -0.00004 0.00004 -0.00005 0.00002 -0.00006 0.00002 -0.00003 0.00000 -0.00007 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00021 -0.00013 -0.00015 0.00002 -0.00013 -0.00004 0.00015 0.00003 0.00007 -0.00010 -0.00011 -0.00007 0.00018 -0.00015 0.00016 -0.00001 -0.00011 -0.00006 -0.00011 0.00008 0.00020 0.00002 0.00006 -0.00010 0.00012 0.00016 -0.00014 -0.00010 0.00013 -0.00005 -0.00023 0.00035 -0.00009 -0.00010 0.00012 -0.00024 -0.00007 0.00020 -0.00001 0.00000 -0.00009 -0.00003 0.00013 0.00002 0.00000 -0.00004 0.00329 0.00377 0.00345 -0.00051 -0.00035 -0.00052 -0.00120 -0.00126 -0.00132 -0.00093 -0.00099 -0.00104 -0.00024 0.00008 0.00001 -0.00059 -0.00027 -0.00034 -0.00001 0.00002 0.00010 0.00033 0.00036 0.00044 0.00032 0.00050 0.00038 0.00042 0.00060 0.00049 0.00048 0.00066 0.00054 0.00137 0.00116 0.00112 0.00110 0.00089 0.00085 0.00111 0.00090 0.00086 -0.00039 -0.00029 -0.00041 -0.00049 -0.00039 -0.00051 -0.00032 -0.00022 -0.00034 -0.00113 -0.00119 -0.00116 -0.00116 -0.00122 -0.00119 -0.00104 -0.00110 -0.00107 -0.00001 -0.00002 -0.00016 -0.00001 0.00012 0.00019 0.00017 0.00001 -0.00003 -0.00004 0.00000 -0.00009 0.00000 0.00004 -0.00004 -0.00001 0.00016 -0.00004 -0.00002 0.00001 -0.00004 -0.00002 0.00000 -0.00004 0.00001 0.00000 0.00004 -0.00019 -0.00021 -0.00028 0.00012 -0.00001 -0.00009 0.00006 -0.00020 0.00007 0.00016 -0.00011 -0.00026 0.00032 0.00002 0.00004 0.00001 -0.00017 -0.00002 -0.00020 -0.00001 0.00035 0.00007 -0.00014 0.00018 -0.00001 0.00004 -0.00009 0.00004 -0.00008 0.00022 -0.00020 0.00008 0.00013 -0.00014 0.00012 -0.00031 0.00016 0.00022 -0.00017 -0.00002 0.00007 -0.00016 0.00003 0.00004 0.00004 -0.00001 0.00771 0.00787 0.00770 -0.00158 -0.00144 -0.00156 -0.00046 -0.00077 -0.00059 -0.00012 -0.00044 -0.00026 0.00177 0.00201 0.00195 0.00125 0.00149 0.00143 0.00012 0.00027 0.00033 0.00061 0.00076 0.00081 0.00100 0.00108 0.00122 0.00125 0.00133 0.00147 0.00113 0.00121 0.00135 0.00198 0.00172 0.00177 0.00159 0.00133 0.00138 0.00163 0.00137 0.00142 0.00106 0.00124 0.00123 0.00091 0.00109 0.00108 0.00118 0.00136 0.00135 -0.00292 -0.00294 -0.00303 -0.00308 -0.00310 -0.00319 -0.00310 -0.00312 -0.00321 2.78568 1.86983 2.78317 1.87249 2.80481 2.80110 2.79298 2.91807 2.09248 2.11589 2.90091 2.10571 2.08873 2.91653 2.11858 2.08724 2.91794 2.09359 2.09117 2.09646 2.09975 2.08032 2.09961 2.09130 2.09114 2.08803 1.91125 1.89926 1.99177 1.99944 1.99553 1.97583 1.88331 1.94642 1.89205 1.90761 1.85365 1.94006 1.96212 1.91340 1.89730 1.88604 1.86182 1.94858 1.95537 1.90853 1.90640 1.88306 1.85836 1.95772 1.91482 1.89147 1.91132 1.92905 1.85665 1.85477 1.94865 1.93643 1.90812 1.92287 1.89290 1.95094 1.83292 1.93620 1.91842 1.93045 1.89167 1.94088 1.94130 1.94029 1.87844 1.87981 1.88025 -3.11230 -1.03309 1.08065 1.07331 -3.13038 -1.09026 -2.59472 -0.50082 1.52859 1.34084 -2.84844 -0.81904 1.50689 -0.62454 -2.69225 -2.42686 1.72489 -0.34282 -2.51338 1.62517 -0.43086 1.42391 -0.72073 -2.77676 -3.11908 -0.99078 1.02962 1.07520 -3.07968 -1.05928 -0.93808 1.19022 -3.07256 -3.09359 1.08404 -0.99454 -0.92496 -3.03053 1.17408 1.08930 -1.01627 -3.09485 -3.12920 1.12582 -0.96239 -0.95688 -2.98505 1.20992 1.05645 -0.97171 -3.05993 -1.03513 1.05828 -3.12960 3.11776 -1.07202 1.02329 1.07785 -3.11193 -1.01662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000020 0.008183 0.001962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.391787e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 8 26 9 27 4 5 6 7 11 12 8 13 14 9 15 16 10 17 18 19 20 21 22 23 24 25 1.4741 0.9895 1.4729 0.9909 1.4842 1.4822 1.4779 1.5442 1.1073 1.1197 1.5351 1.1143 1.1053 1.5433 1.1211 1.1045 1.544 1.1079 1.1066 1.1094 1.1112 1.1009 1.1111 1.1067 1.1066 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 8 9 4 4 5 3 3 3 7 7 11 3 3 3 8 8 13 3 3 3 9 9 15 4 4 4 10 10 17 1 1 1 5 5 19 2 2 2 6 6 21 7 7 7 23 23 24 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 26 27 5 6 6 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 109.5043 108.8304 114.1318 114.5754 114.3286 113.2075 107.9108 111.5177 108.4179 109.2942 106.1972 111.1637 112.4363 109.6114 108.7061 108.0598 106.6741 111.6551 112.0358 109.3619 109.229 107.8715 106.4721 112.1776 109.7009 108.3739 109.508 110.5317 106.376 106.275 111.6371 110.9604 109.3229 110.1648 108.4633 111.7738 105.0367 110.9272 109.9049 110.6159 108.386 111.2007 111.2374 111.1689 107.6243 107.7028 107.7309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 26 26 26 27 27 27 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 19 20 6 21 22 7 11 12 7 11 12 8 13 14 8 13 14 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 -178.763 -59.6428 61.4752 61.5866 -179.2752 -62.3779 -148.6402 -28.6505 87.6155 76.8317 -163.1786 -46.9125 86.2376 -35.8984 -154.3663 -139.1205 98.7435 -19.7244 -144.0134 93.0996 -24.7054 81.5487 -41.3382 -159.1433 -178.7675 -56.8296 58.9232 61.5328 -176.5292 -60.7764 -53.8128 68.1252 -176.122 -177.3631 62.0119 -57.0847 -53.0877 -173.7127 67.1907 62.3187 -58.3063 -177.4029 -179.3507 64.4335 -55.2116 -54.8777 -171.0936 69.2614 60.4628 -55.7531 -175.3981 -59.1411 60.8033 -179.1388 178.8109 -61.2447 58.8132 61.9337 -178.1219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,7,4,5,6,8,9,3,1,2/E:(4,5)(6,7)(9,10)/rA:27OONCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5;s2s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.326035 0.000000 3.687241 3.687281 0.000000 4.183557 4.794108 1.458065 0.000000 2.391853 4.160955 1.464025 2.402657 0.000000 4.792925 2.391976 1.463994 2.402543 2.402688 0.000000 5.642255 5.016973 2.449825 1.526666 3.757464 2.843543 0.000000 1.421531 5.594088 2.454942 2.893207 1.520387 3.754470 4.285630 0.000000 5.020559 1.421566 2.454870 3.753279 2.862358 1.520382 4.231097 4.225756 0.000000 6.509493 6.403035 3.799990 2.516914 4.919440 4.242680 1.520963 5.215735 5.695378 0.000000 3.868741 5.731911 2.120475 1.093736 2.698361 3.366463 2.105920 2.563093 4.568086 2.698082 0.000000 4.326531 5.009659 2.120852 1.097945 2.656604 2.714077 2.163205 3.264692 4.120279 2.731300 1.769381 0.000000 2.623955 4.346483 2.134023 2.698698 1.098306 2.692587 4.110083 2.160720 3.269631 5.101777 3.105435 2.483026 0.000000 2.546429 3.812915 2.138311 3.374442 1.093243 2.682066 4.582839 2.084944 2.509117 5.865976 3.700219 3.680640 1.754585 0.000000 5.021156 2.625387 2.132858 2.672539 2.716675 1.098118 3.208831 4.139891 2.161224 4.371928 3.706124 2.519772 2.543090 3.097124 0.000000 5.740948 2.544718 2.137584 2.707052 3.374823 1.093465 2.512595 4.581820 2.081818 3.906671 3.690605 3.137378 3.722903 3.680234 1.758641 0.000000 6.252833 4.424580 2.759472 2.194698 4.118546 2.551366 1.092957 4.952982 3.925879 2.085296 3.048218 2.546588 4.353664 4.825177 2.779461 1.934466 0.000000 5.856507 5.198106 2.706053 2.169869 4.069180 3.204014 1.096485 4.441297 4.347498 2.150657 2.453767 3.076222 4.662381 4.758992 3.855608 2.748678 1.769740 0.000000 2.051484 5.787012 2.728070 3.292750 2.173072 4.061429 4.448817 1.095303 4.367806 5.453615 2.856903 3.940747 3.078836 2.441143 4.683584 4.748582 5.175705 4.330262 0.000000 2.012542 6.252340 2.784105 2.634014 2.193539 4.156436 4.017827 1.091854 4.932958 4.658071 2.006689 2.887924 2.546187 3.032946 4.424054 4.877287 4.818341 4.278121 1.782595 0.000000 5.230866 2.046222 2.733610 4.078150 3.255647 2.175292 4.408698 4.365763 1.094869 5.926938 4.747787 4.681877 3.936108 2.805599 3.080390 2.436242 4.215801 4.247074 4.228763 5.133463 0.000000 4.466599 2.005156 2.799444 4.157196 2.613956 2.206167 4.939851 3.961310 1.091159 6.358604 4.867666 4.396238 2.894198 1.955978 2.561861 3.038454 4.750683 5.126305 4.208002 4.792276 1.776338 0.000000 6.316553 7.152687 4.128209 2.780224 5.084896 4.878861 2.169079 5.054224 6.284745 1.094771 2.506304 3.081604 5.333695 6.073269 5.085962 4.675915 3.019312 2.512475 5.223910 4.347252 6.434594 6.860165 0.000000 6.644348 6.552185 4.118939 2.778817 5.076034 4.426627 2.170468 5.470801 5.941059 1.094952 3.082901 2.538908 5.019784 6.069185 4.279385 4.204628 2.439342 3.069353 5.904690 4.855413 6.354903 6.521413 1.774815 0.000000 7.526564 6.813234 4.603355 3.468686 5.844334 4.857882 2.160643 6.194531 6.249495 1.094679 3.694761 3.741151 6.075032 6.725757 5.033009 4.297806 2.399255 2.473776 6.335827 5.686871 6.403562 7.029621 1.770893 1.772096 0.000000 0.972502 7.218416 4.386476 4.725340 3.230590 5.608259 6.134992 1.944478 5.876867 6.883529 4.204106 4.924112 3.521111 3.425820 5.887799 6.496113 6.857284 6.272957 2.266224 2.231897 5.988809 5.368803 6.541325 7.068043 7.897936 0.000000 6.388396 0.972515 3.900422 4.867624 4.241601 2.547751 5.183405 5.746172 1.950849 6.460777 5.859123 4.865749 4.175657 3.987535 2.352890 2.834562 4.534164 5.554240 6.110983 6.335346 2.846106 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3.805169 3.787408 6.101754 6.811942 6.059174 4.648190 2.527423 2.537766 6.443975 5.554270 5.775151 6.929283 1.785872 1.786100 0.000000 0.989480 7.183490 4.492958 5.159218 3.283808 5.631539 6.175725 2.031284 5.845940 7.171160 4.566513 5.875516 3.506116 3.541690 5.859672 6.554183 6.867484 5.801267 2.420944 2.423014 6.084346 5.122368 6.816947 7.745978 7.977127 0.000000 6.466219 0.990882 4.048677 5.180819 4.540306 2.692336 5.725701 5.674045 2.023199 7.069586 6.070154 5.220675 5.164294 3.898693 2.484452 3.049020 5.123644 6.049264 5.449905 6.418602 2.885013 2.418301 7.780764 7.068429 7.636953 7.263009 0.000000 0.8981663 0.8681666 0.4738957 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= 132 132 132 132 132 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 4465 NPrTT= 21997 LenC2= 4228 LenP2D= 14441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.79D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -481.187549210694 -481.254559436802 -0.067010226108 -481.438308984093 -0.183749547291 -481.444044619328 -0.005735635235 -481.446859913468 -0.002815294140 -481.446894388942 -0.000034475474 -481.446898703216 -0.000004314274 -481.446831935907 0.000066767309 -481.446832032493 -0.000000096586 -481.446832045282 -0.000000012789 -481.446832059096 -0.000000013814 -481.446832059304 -0.000000000209 -481.446832059346 -0.000000000042 -481.446832059336 0.000000000010 -481.446832059 14 4.799406923769e+02 -2.283792293288e+03 7.427007147319e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214735. IVT= 74080 IEndB= 74080 NGot= 939524096 MDV= 898539482 LenX= 898539482 LenY= 898521085 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.92211267e-01 1.06186908e+00 3.05774407e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032029854 -0.007097465 0.017536502 0.011270136 -0.036589742 -0.009013688 -0.004541480 -0.002337565 -0.004520612 0.017416646 -0.004052447 -0.014315532 -0.010056886 0.011737901 -0.010588024 -0.008938610 -0.003222888 -0.018152752 0.011493262 0.002901123 0.005694109 0.010908515 0.005552762 -0.002605314 -0.009502859 0.005873619 0.001711503 0.004444850 0.006116807 -0.002120225 -0.004518858 0.005483854 -0.001911044 0.001033833 0.001716071 0.015437765 -0.000007596 0.002914544 0.013959073 -0.001115512 -0.006239055 -0.003090644 -0.000691360 -0.001021355 0.017278785 0.005052575 0.002429338 -0.002811972 -0.003437179 -0.008529791 0.000482586 -0.003734891 -0.001768302 -0.005701983 0.008639626 -0.005902725 -0.010534923 0.015891216 0.002527495 0.000269385 0.002021547 -0.000117604 -0.003743781 -0.010234465 0.012072709 -0.000571899 0.000836831 0.008147144 -0.001263292 0.000942636 0.001120999 0.007155617 0.006888416 -0.000655466 -0.001415933 -0.009072647 0.013210470 -0.002573473 0.001042108 -0.004270430 0.015409766 0.036589742 0.009464552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -481.469806642022 -481.469898289823 -0.000091647802 -481.469898296376 -0.000000006553 -481.469886019835 0.000012276541 -481.469886052634 -0.000000032798 -481.469886213340 -0.000000160706 -481.469886230991 -0.000000017651 -481.469886231651 -0.000000000660 -481.469886231715 -0.000000000064 -481.469886231706 0.000000000009 -481.469886232 10 4.790659347629e+02 -2.254827187314e+03 7.288730681765e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214735. IVT= 74080 IEndB= 74080 NGot= 939524096 MDV= 898539482 LenX= 898539482 LenY= 898521085 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758188 -18.755208 -13.989217 -9.940085 -9.935919 -9.920068 -9.918143 -9.917952 -9.889935 -9.883837 -0.922847 -0.920337 -0.836557 -0.704335 -0.682669 -0.647629 -0.595837 -0.560752 -0.533761 -0.509886 -0.461990 -0.449949 -0.430078 -0.412872 -0.408719 -0.394029 -0.383337 -0.368593 -0.347632 -0.345881 -0.335437 -0.322198 -0.313106 -0.303366 -0.290794 -0.284377 -0.277809 -0.268699 -0.217388 -0.216116 -0.161245 0.031320 0.040095 0.077945 0.084383 0.097158 0.103133 0.106191 0.120373 0.124119 0.131929 0.141129 0.144114 0.159424 0.160542 0.170475 0.178254 0.179240 0.182555 0.194290 0.197813 0.208989 0.214766 0.221022 0.235689 0.239542 0.244276 0.272656 0.278281 0.281177 0.286097 0.298449 0.323686 0.324227 0.345101 0.348019 0.368940 0.373458 0.398388 0.409828 0.421184 0.440156 0.449898 0.456692 0.486667 0.500730 0.522023 0.533945 0.641162 0.650838 0.686585 0.735365 0.771212 0.781807 0.814357 0.846514 0.861974 0.869771 0.891096 0.903414 0.912963 0.931506 0.965765 0.975880 0.991634 1.009970 1.029274 1.047095 1.072633 1.085007 1.094081 1.097374 1.103711 1.122525 1.159849 1.176353 1.179316 1.233166 1.295726 1.365558 1.405296 1.520456 1.636168 1.647674 22.478676 22.507824 22.521927 22.603343 22.621301 22.634152 22.663806 31.542640 41.473265 41.482182 29.119367 29.119273 22.049685 15.959912 15.959608 15.957964 15.958884 15.957794 15.958292 15.957847 2.545202 2.541101 1.752119 1.386221 1.564022 1.575388 1.561512 1.561054 1.401479 1.296591 1.426740 1.344029 1.196624 1.382163 1.032951 1.242775 1.244218 1.187645 1.345144 1.279271 1.210128 1.275734 1.345150 1.276949 1.320202 1.230558 2.024719 1.868870 2.161032 2.216020 1.738733 1.526839 1.415500 1.291698 1.049138 1.196205 1.062582 1.235095 1.513923 1.438346 1.228612 1.484483 1.569887 1.248857 1.343117 1.201195 1.276555 1.160672 1.182863 1.249133 1.533523 1.392649 1.460236 1.612474 1.257501 1.287488 1.586751 1.246753 1.270559 1.320872 1.583653 1.441681 1.370399 1.427741 1.558140 1.898504 1.587990 1.962526 2.255859 2.292119 2.620724 2.476451 1.748037 2.584173 2.188257 1.792446 2.099455 1.929556 2.460973 2.455979 2.308119 2.593591 2.517208 2.553784 2.430955 2.823783 3.096998 2.781057 3.145661 2.951484 3.049490 2.921545 2.771240 3.041414 2.898037 2.628710 2.512927 2.530655 2.629239 2.616982 2.621027 2.673485 2.599863 2.541156 2.681870 2.687046 2.671647 2.648815 3.016384 3.020028 2.970029 3.930258 4.560411 4.589454 57.406117 57.407354 57.411390 57.384099 57.391439 57.386951 57.376425 80.071817 105.853203 105.851926 4.790659347629D+02 PT1519.400S 2017-05-12T07:38:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N C C C C C C C H H H H H H H H H H H H H H H H H -0.443678 -0.424148 -0.057993 -0.327048 -0.347003 -0.376634 -0.411706 -0.378344 -0.378865 -0.695558 0.207302 0.175186 0.194370 0.234709 0.166202 0.250165 0.214879 0.223883 0.207235 0.204138 0.239968 0.203088 0.206944 0.209311 0.223057 0.347540 0.333000 0.00000 -9.92007 -9.91814 -9.91795 -9.88994 -9.88384 -0.92285 -0.92034 -0.83656 -0.70433 -0.68267 -0.64763 -0.59584 -0.56075 -0.53376 -0.50989 -0.46199 -0.44995 -0.43008 -0.41287 -0.40872 -0.39403 -0.38334 -0.36859 -0.34763 -0.34588 -0.33544 -0.32220 -0.31311 -0.30337 -0.29079 -0.28438 -0.27781 -0.26870 -0.21739 -0.21612 -0.16124 0.03132 0.04010 0.07795 0.08438 0.09716 0.10313 0.10619 0.12037 0.12412 0.13193 0.14113 0.14411 0.15942 0.16054 0.17048 0.17825 0.17924 0.18256 0.19429 0.19781 0.20899 0.21477 0.22102 0.23569 0.23954 0.24428 0.27266 0.27828 0.28118 0.28610 0.29845 0.32369 0.32423 0.34510 0.34802 0.36894 0.37346 0.39839 0.40983 0.42118 0.44016 0.44990 0.45669 0.48667 0.50073 0.52202 0.53394 0.64116 0.65084 0.68658 0.73537 0.77121 0.78181 0.81436 0.84651 0.86197 0.86977 0.89110 0.90341 0.91296 0.93151 0.96577 0.97588 0.99163 1.00997 1.02927 1.04709 1.07263 1.08501 1.09408 1.09737 1.10371 1.12252 1.15985 1.17635 1.17932 1.23317 1.29573 1.36556 1.40530 1.52046 1.63617 1.64767 22.47868 22.50782 22.52193 22.60334 22.62130 22.63415 22.66381 31.54264 41.47326 41.48218 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 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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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13236 0.85951 0.94452 0.91783 1.09311 1.18626 1.15376 0.34841 0.39129 0.42945 1.13238 0.85948 0.94823 0.90781 1.28675 1.03520 1.10821 0.48600 0.34296 0.33202 1.15931 0.83103 0.81866 0.75083 0.89648 0.89347 1.24114 0.04245 0.03631 0.44777 1.17437 0.81422 0.73477 0.62428 0.82736 0.88971 0.90107 0.03521 0.16675 0.17317 1.17434 0.81420 0.73616 0.61927 0.82875 0.90644 0.89839 0.09415 0.13714 0.15620 1.17436 0.81421 0.73650 0.62081 0.94119 0.79412 0.89336 0.19980 0.05629 0.15411 1.17431 0.81426 0.72731 0.59773 0.85722 0.90319 0.89241 0.05468 0.17253 0.16088 1.17447 0.81420 0.75004 0.59841 0.77075 0.88823 0.90835 0.09379 0.15952 0.16137 1.17446 0.81419 0.74871 0.59412 0.94655 0.70265 0.92101 0.20966 0.04608 0.16224 1.17426 0.81439 0.72417 0.68461 0.88502 0.90223 0.91418 0.16790 0.19888 0.21814 0.51721 0.28019 0.51270 0.30039 0.51222 0.26791 0.51584 0.26437 0.51253 0.30193 0.51548 0.25677 0.51504 0.28699 0.51260 0.27641 0.51432 0.28194 0.51663 0.29195 0.51604 0.25296 0.51609 0.29487 0.51066 0.28243 0.51043 0.28042 0.51085 0.26783 0.49011 0.16363 0.49116 0.17830 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N C C C C C C C H H H H H H H H H H H H H H H H H -0.456513 -0.439031 -0.117457 -0.340916 -0.365029 -0.384741 -0.354533 -0.319123 -0.319686 -0.683790 0.202604 0.186903 0.219870 0.219793 0.185539 0.227756 0.197971 0.210989 0.203743 0.191424 0.230996 0.189046 0.206914 0.209158 0.221320 0.346260 0.330533 0.00000 8.13354599e-02 7.77940399e-01 7.40553660e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2067 1.9773 0.1882 1.9970 -63.7631 -69.0832 -61.8375 1.6541 3.6829 -10.3079 1.1315 -4.1886 3.0571 1.6541 3.6829 -10.3079 -9.5874 50.6708 -9.3295 -23.0801 -5.3781 -19.4937 -8.5349 -5.4206 7.2057 21.6535 -1547.1083 -1469.7329 -192.2291 -59.4996 39.9683 -59.1148 -143.0061 -5.7162 -5.4110 -424.8870 -275.0296 -237.5022 -60.2630 12.1890 -14.9417 0 -481.4698862 7.992E-9 3.165E-5 0.8412243,-3.1141402,2.2729159,1.2297636,2.7381343,-7.6636866 C01 [X(C7H17N1O2)] 0.0813355 0.7779404 0.0740554 @ 0.000070655 0.000044951 0.000025090 0.000013752 0.000062184 -0.000048786 -0.000030012 0.000056189 -0.000114230 0.000037525 -0.000019653 0.000065668 -0.000027877 0.000000510 0.000053933 0.000041206 -0.000114449 0.000036363 -0.000039907 -0.000058301 0.000014378 -0.000011444 -0.000031617 0.000002703 0.000005189 -0.000031726 0.000021882 0.000017601 0.000031908 0.000010474 -0.000005462 -0.000011253 -0.000023145 -0.000004417 0.000016182 0.000010229 -0.000001021 0.000001413 -0.000005416 0.000004105 0.000005080 -0.000010302 -0.000006807 0.000006275 -0.000017856 0.000011398 0.000043258 0.000031667 -0.000018249 0.000004817 -0.000031563 0.000003921 0.000022703 0.000006409 -0.000000628 0.000036015 -0.000015435 -0.000012681 -0.000002741 -0.000001837 -0.000010710 -0.000034200 -0.000001837 0.000005875 0.000020580 0.000005687 0.000000857 -0.000013567 -0.000012692 -0.000015862 0.000003414 0.000008938 0.000002878 -0.000011988 0.000019435 -0.000025746 -0.000043524 -0.000022794 -0.000004139 0.000017537 -0.000006959 130.0804 AuxInfo=1/0/N:10,7,4,5,6,8,9,3,1,2/E:(4,5)(6,7)(9,10)/rA:27OONCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5;s2s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000042848 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:10,7,4,5,6,8,9,3,1,2/E:(4,5)(6,7)(9,10)/rA:27OONCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5;s2s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17857.inp" -scrdir="/scratch/" chk=000042848-Freq.chk nprocshared=8 mem=31GB #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 000042848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000052 0.051907 0.019466 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.298864e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 565.4182753353 134 308 134 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,7,4,5,6,8,9,3,1,2/E:(4,5)(6,7)(9,10)/rA:27OONCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5;s2s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.455717 0.000000 3.739981 3.802432 0.000000 4.475945 4.916450 1.484176 0.000000 2.407883 4.510237 1.482179 2.489651 0.000000 4.818024 2.497535 1.477893 2.492272 2.487140 0.000000 5.637458 5.233227 2.528536 1.544174 3.795404 3.206411 0.000000 1.474125 5.495994 2.489230 3.258203 1.535092 3.711514 4.266494 0.000000 5.151549 1.472876 2.499889 3.756720 3.221370 1.543341 4.171708 4.082474 0.000000 6.678332 6.624995 3.893466 2.562906 5.002075 4.569512 1.544025 5.418606 5.661053 0.000000 3.976563 5.840646 2.107071 1.107309 2.519252 3.402654 2.165887 2.900076 4.576552 2.801945 0.000000 5.098310 5.111402 2.162313 1.119703 3.008601 2.697472 2.186506 4.063389 4.179915 2.758947 1.780891 0.000000 2.576459 5.275101 2.167796 2.637569 1.114341 3.102889 4.136192 2.166910 4.115091 5.084274 2.442640 2.829692 0.000000 2.640672 4.014756 2.125628 3.393073 1.105310 2.513830 4.637090 2.151798 2.890956 5.932543 3.589805 3.776352 1.780528 0.000000 4.950173 2.715098 2.164345 3.063103 2.663110 1.121126 4.045137 4.110644 2.185988 5.250992 3.872316 2.922879 2.983280 2.434681 0.000000 5.766236 2.730679 2.118141 2.531860 3.400838 1.104526 2.818494 4.566726 2.155955 4.043629 3.609131 2.553742 3.887709 3.586433 1.783015 0.000000 6.273571 4.564193 2.766648 2.182973 4.213110 2.906027 1.107901 4.873363 3.731687 2.180355 3.085597 2.572288 4.660856 4.857634 3.793176 2.215904 0.000000 5.411224 5.447783 2.761242 2.164795 3.894430 3.618788 1.106608 3.982621 4.256294 2.192515 2.481869 3.091183 4.420370 4.741306 4.589239 3.425531 1.772949 0.000000 2.147046 5.141792 2.754771 3.744293 2.171240 3.768302 4.469364 1.109391 3.722642 5.769084 3.593288 4.662027 3.084205 2.466497 4.335887 4.626370 4.928577 3.993552 0.000000 2.140004 6.157307 2.729478 2.988191 2.183392 4.152281 3.821865 1.111162 4.705712 4.769462 2.347549 3.880315 2.554682 3.081132 4.667501 4.812239 4.624273 3.453491 1.801728 0.000000 5.515994 2.054897 2.792826 3.867999 3.725666 2.179611 3.894759 4.288275 1.100869 5.400414 4.677705 4.473662 4.703428 3.616087 3.096640 2.458926 3.391967 3.771424 3.750576 4.746679 0.000000 4.467703 2.138423 2.736457 4.180462 2.933557 2.196338 4.806509 3.598855 1.111065 6.322132 4.797892 4.689901 3.901316 2.343445 2.594190 3.087827 4.566188 4.757722 3.140488 4.417182 1.793871 0.000000 6.410169 7.376834 4.217103 2.825278 5.065029 5.159992 2.201064 5.271445 6.282762 1.106692 2.611531 3.094155 5.022242 6.095213 5.789315 4.818878 3.108905 2.563648 5.739303 4.457689 6.059165 6.799897 0.000000 7.153303 6.733725 4.214189 2.838872 5.310123 4.675506 2.201441 5.972068 5.925741 1.106578 3.197283 2.575560 5.234202 6.179327 5.169049 4.035310 2.544902 3.117244 6.421718 5.418494 5.816557 6.654646 1.786299 0.000000 7.550323 7.089802 4.718458 3.526066 5.913730 5.283377 2.199337 6.229971 6.201675 1.104940 3.805169 3.787408 6.101754 6.811942 6.059173 4.648189 2.527423 2.537765 6.443975 5.554269 5.775151 6.929283 1.785871 1.786099 0.000000 0.989481 7.183491 4.492959 5.159218 3.283809 5.631540 6.175726 2.031285 5.845941 7.171161 4.566514 5.875517 3.506116 3.541690 5.859673 6.554183 6.867485 5.801267 2.420945 2.423015 6.084347 5.122368 6.816948 7.745978 7.977127 0.000000 6.466219 0.990882 4.048677 5.180820 4.540306 2.692337 5.725702 5.674045 2.023200 7.069587 6.070155 5.220675 5.164295 3.898694 2.484453 3.049021 5.123645 6.049264 5.449906 6.418603 2.885014 2.418301 7.780765 7.068429 7.636953 7.263010 0.000000 C7H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,7,4,5,6,8,9,3,1,2/E:(4,5)(6,7)(9,10)/rA:27OONCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5;s2s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8981663 0.8681665 0.4738957 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= 4465 NPrTT= 21997 LenC2= 4228 LenP2D= 14441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.79D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -481.227949489705 -481.284552944589 -0.056603454885 -481.458779356114 -0.174226411524 -481.466377572246 -0.007598216132 -481.469799191151 -0.003421618905 -481.469856998197 -0.000057807046 -481.469861295700 -0.000004297503 -481.469862599330 -0.000001303631 -481.469862699836 -0.000000100506 -481.469862710912 -0.000000011076 -481.469862728382 -0.000000017470 -481.469862729339 -0.000000000957 -481.469862729347 -0.000000000008 -481.469862729353 -0.000000000005 -481.469862729 14 4.790660003186e+02 -2.254827200612e+03 7.288730622289e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215231. IVT= 74576 IEndB= 74576 NGot= 4160749568 MDV= 4119764458 LenX= 4119764458 LenY= 4119746061 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749160 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42148502. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.54D-15 1.19D-09 XBig12= 7.94D+01 1.77D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.54D-15 1.19D-09 XBig12= 6.23D+00 4.46D-01. 81 vectors produced by pass 2 Test12= 4.54D-15 1.19D-09 XBig12= 1.65D-02 1.54D-02. 81 vectors produced by pass 3 Test12= 4.54D-15 1.19D-09 XBig12= 3.07D-06 1.48D-04. 31 vectors produced by pass 4 Test12= 4.54D-15 1.19D-09 XBig12= 8.42D-11 1.02D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.19D-09 XBig12= 4.59D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 358 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.742 -0.698 97.919 1.467 2.718 79.011 136.835 -2.699 144.821 4.314 3.207 129.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT598S 2017-05-12T07:40:08.000+02:00 -18.75818 -18.75521 -13.98923 -9.94008 -9.93592 -9.92007 -9.91814 -9.91795 -9.88993 -9.88383 -0.92284 -0.92034 -0.83656 -0.70433 -0.68267 -0.64763 -0.59584 -0.56075 -0.53376 -0.50989 -0.46198 -0.44995 -0.43008 -0.41287 -0.40872 -0.39403 -0.38333 -0.36859 -0.34763 -0.34588 -0.33544 -0.32220 -0.31311 -0.30336 -0.29079 -0.28437 -0.27781 -0.26870 -0.21739 -0.21612 -0.16126 0.03133 0.04009 0.07794 0.08438 0.09716 0.10313 0.10618 0.12037 0.12410 0.13191 0.14113 0.14411 0.15943 0.16054 0.17048 0.17826 0.17924 0.18256 0.19429 0.19782 0.20899 0.21477 0.22102 0.23569 0.23954 0.24428 0.27265 0.27828 0.28118 0.28609 0.29844 0.32368 0.32421 0.34508 0.34802 0.36894 0.37344 0.39838 0.40982 0.42119 0.44017 0.44990 0.45668 0.48667 0.50072 0.52203 0.53393 0.64117 0.65083 0.68659 0.73536 0.77121 0.78182 0.81438 0.84651 0.86197 0.86976 0.89110 0.90341 0.91296 0.93153 0.96576 0.97588 0.99164 1.00999 1.02925 1.04710 1.07263 1.08500 1.09408 1.09737 1.10372 1.12252 1.15985 1.17636 1.17931 1.23316 1.29572 1.36554 1.40530 1.52046 1.63617 1.64767 22.47868 22.50783 22.52193 22.60335 22.62130 22.63416 22.66381 31.54262 41.47326 41.48218 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N C C C C C C C H H H H H H H H H H H H H H H H H -0.456512 -0.439032 -0.117494 -0.340973 -0.364955 -0.384646 -0.354503 -0.319081 -0.319763 -0.683821 0.202611 0.186889 0.219853 0.219752 0.185527 0.227762 0.197974 0.210994 0.203735 0.191415 0.231035 0.189066 0.206909 0.209156 0.221315 0.346258 0.330531 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.110254 -0.108501 -0.117494 0.048526 0.074650 0.028643 0.054464 0.076069 0.100338 -0.046441 0.00000 -2.45109302e-01 -7.42807789e-01 7.29918603e-02 9.97415455e+01 -6.98258366e-01 9.79194785e+01 1.46692406e+00 2.71758554e+00 7.90106883e+01 -12.1197 -7.4221 -6.0275 -0.0010 -0.0004 0.0004 45.2256 52.1569 56.2818 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.0699 52.0552 56.1475 71.5209 85.2636 104.5548 189.6313 212.0782 219.2739 232.0893 264.3326 296.6635 322.3985 332.2636 352.1419 391.0797 507.9960 525.1830 745.2406 794.4257 809.7948 837.0494 871.4379 905.0477 954.8891 971.7892 1002.6505 1031.7154 1041.1318 1057.6505 1072.4355 1087.0177 1116.1943 1135.8635 1165.7181 1207.3688 1211.5229 1243.4529 1255.1896 1280.9743 1289.6560 1291.5059 1310.1770 1315.7442 1343.7325 1351.7864 1369.4740 1381.6456 1387.2919 1410.6236 1463.9532 1465.8038 1471.8443 1474.7825 1477.0899 1479.2990 1486.0130 1488.7257 2842.7988 2860.3031 2918.6728 2946.4752 2961.1929 2972.7952 2984.5898 3004.0309 3011.0217 3038.1711 3047.5523 3052.1666 3070.1684 3076.3186 3100.1382 3556.1250 3576.8926 3.7921 3.7675 3.4760 1.6746 2.3403 2.1182 1.9828 2.5426 1.2985 2.6605 1.0777 2.5990 1.4253 3.2904 2.9860 3.1077 3.2737 3.5676 1.0912 1.1545 1.1969 2.8080 1.2323 1.9628 4.3435 7.1115 2.2019 2.9233 2.0643 2.3893 1.9742 1.8161 2.0704 1.4723 1.3228 1.4443 1.5255 1.6292 1.3940 1.1304 1.1279 1.1733 1.3489 1.4362 1.2842 1.3032 1.3893 1.3350 1.2272 1.4542 1.0721 1.0716 1.0753 1.0754 1.0436 1.0730 1.0846 1.0851 1.0712 1.0705 1.0689 1.0568 1.0694 1.0357 1.0616 1.1026 1.0871 1.1000 1.0938 1.0885 1.1013 1.0989 1.0965 1.0661 1.0666 0.0045 0.0060 0.0065 0.0050 0.0100 0.0136 0.0420 0.0674 0.0368 0.0844 0.0444 0.1348 0.0873 0.2140 0.2182 0.2800 0.4978 0.5798 0.3571 0.4293 0.4624 1.1592 0.5514 0.9473 2.3334 3.9569 1.3042 1.8333 1.3184 1.5748 1.3378 1.2643 1.5198 1.1192 1.0591 1.2405 1.3192 1.4842 1.2940 1.0929 1.1052 1.1530 1.3642 1.4649 1.3662 1.4031 1.5351 1.5015 1.3916 1.7049 1.3538 1.3565 1.3725 1.3781 1.3416 1.3834 1.4111 1.4170 5.1007 5.1601 5.3648 5.4054 5.5250 5.3929 5.5717 5.8627 5.8067 5.9820 5.9852 5.9746 6.1161 6.1275 6.2090 7.9431 8.0404 0.6010 1.4643 0.5850 0.8021 10.7216 4.6572 4.5397 0.9767 0.2736 15.2301 141.2509 16.1529 135.2624 14.7855 2.7046 35.1550 2.4169 4.3191 7.4477 9.7023 3.9977 20.4629 2.0933 0.7970 123.9908 83.5961 35.0639 41.7742 1.9030 20.3177 2.3018 35.0792 1.1545 0.8335 8.3675 43.8284 3.8883 14.4678 6.2154 3.1838 4.3474 6.0623 6.0899 19.1146 20.1929 6.9810 2.9542 1.1461 14.8212 0.0240 1.2114 0.7129 4.3959 4.4290 12.9751 9.3805 5.5783 13.8622 84.6092 113.0488 63.2295 71.0916 61.1737 40.4871 24.2638 39.2883 21.8515 5.9954 40.9539 42.6651 91.0528 45.3765 30.6572 6.5376 3.7581 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.14 0.15 -0.10 0.08 -0.13 -0.11 -0.07 -0.04 0.13 -0.09 0.00 0.06 -0.09 -0.06 0.12 -0.02 -0.03 0.04 -0.03 0.04 0.02 0.10 0.14 -0.03 0.00 -0.14 -0.01 -0.07 0.07 -0.06 -0.12 0.00 0.05 -0.14 0.00 0.05 -0.19 -0.23 0.00 -0.12 -0.06 0.34 -0.02 0.02 0.03 -0.01 0.00 0.01 0.00 0.04 0.03 0.01 0.04 0.03 0.12 0.32 0.08 0.16 0.10 -0.20 0.00 -0.19 -0.01 -0.02 -0.20 0.03 -0.10 0.07 -0.07 -0.11 0.07 -0.07 -0.02 0.10 -0.09 0.22 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