Gaussian 09 GINC-KIMIK2033 CBGUSER 000015570 EM64L-G09RevD.01 22-Apr-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 64.04220000000001 0 1 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3/rA:11OCCC3C3HHHHHH/rB:s1;s1;s2;s3s4;s2;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7012.inp" -scrdir="/scratch/" chk=000015570.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 000015570 1 2 3 4 5 6 7 8 9 10 11 16 12 12 12 12 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 2 3 3 3 4 4 5 2 3 4 6 7 5 8 9 5 10 11 1.44 1.4399 1.481 1.0937 1.0936 1.4809 1.0937 1.0937 1.3301 1.0793 1.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 6 1 1 1 5 5 8 2 2 5 3 3 4 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 3 4 6 7 6 7 7 5 8 9 8 9 9 5 10 10 4 11 11 108.3159 106.0119 108.7436 108.7502 111.8359 111.8412 109.5169 106.0272 108.7476 108.7452 111.8377 111.8433 109.4998 109.8296 124.9953 125.175 109.8153 125.0095 125.1752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 2 2 2 1 1 6 6 7 7 1 1 8 8 9 9 2 2 10 10 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 4 6 7 5 8 9 5 10 5 10 5 10 4 11 4 11 4 11 3 11 3 11 -0.0173 -120.4158 120.3909 0.0173 -120.394 120.434 0.0108 -179.9933 118.3786 -61.6255 -118.368 61.6279 -0.0108 179.9933 118.3723 -61.6236 -118.3939 61.6102 0.0 179.9959 -179.9959 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 62 100 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 11 11 11 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= 903 NPrTT= 4588 LenC2= 902 LenP2D= 3702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 3.41D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01098 0.01461 0.01656 0.02050 0.05507 0.06441 0.07214 0.07627 0.10929 0.11229 0.11256 0.11705 0.14720 0.16000 0.21986 0.26157 0.32302 0.33409 0.34388 0.34392 0.34399 0.34440 0.35821 0.36081 0.38888 0.39130 0.60160 RFO step: Lambda=-5.26214800D-05 EMin= 1.09783931D-02 1 2 3 0.00215123 0.00000327 0.00000000 0.00000323 0.00000106 0.00000106 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.79655 2.79649 2.86956 2.09908 2.09909 2.86953 2.09910 2.09909 2.56412 2.06621 2.06621 1.90106 1.83749 1.90458 1.90463 1.96560 1.96558 1.88448 1.83752 1.90466 1.90462 1.96554 1.96560 1.88443 1.92435 2.15597 2.20286 1.92435 2.15600 2.20283 -0.00021 -2.11406 2.11364 0.00021 -2.11362 2.11410 0.00012 -3.14149 2.07360 -1.06802 -2.07340 1.06818 -0.00014 3.14148 2.07342 -1.06816 -2.07367 1.06795 0.00001 3.14158 -3.14156 0.00001 0.00163 0.00164 -0.00126 -0.00039 -0.00039 -0.00126 -0.00039 -0.00039 -0.00075 -0.00034 -0.00034 -0.00007 -0.00074 0.00021 0.00021 0.00010 0.00010 0.00012 -0.00074 0.00021 0.00021 0.00010 0.00010 0.00013 0.00077 -0.00100 0.00023 0.00077 -0.00101 0.00023 0.00000 0.00019 -0.00019 0.00000 0.00019 -0.00020 0.00000 0.00000 -0.00015 -0.00015 0.00015 0.00015 0.00000 0.00000 -0.00016 -0.00016 0.00016 0.00016 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00007 -0.00005 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00005 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00581 0.00584 -0.00298 -0.00085 -0.00085 -0.00296 -0.00086 -0.00086 -0.00236 -0.00051 -0.00050 -0.00107 -0.00171 -0.00123 -0.00124 0.00049 0.00048 0.00294 -0.00173 -0.00126 -0.00125 0.00050 0.00047 0.00299 0.00226 -0.00564 0.00339 0.00226 -0.00566 0.00341 0.00003 0.00108 -0.00104 -0.00003 0.00103 -0.00112 -0.00001 -0.00001 -0.00231 -0.00231 0.00231 0.00231 0.00003 0.00002 -0.00232 -0.00232 0.00237 0.00236 -0.00001 0.00000 -0.00001 0.00000 0.00578 0.00581 -0.00299 -0.00086 -0.00085 -0.00298 -0.00087 -0.00086 -0.00234 -0.00051 -0.00051 -0.00100 -0.00176 -0.00119 -0.00120 0.00048 0.00047 0.00293 -0.00178 -0.00122 -0.00121 0.00048 0.00046 0.00297 0.00227 -0.00564 0.00337 0.00227 -0.00565 0.00338 0.00003 0.00109 -0.00106 -0.00003 0.00105 -0.00113 -0.00001 -0.00001 -0.00230 -0.00229 0.00229 0.00230 0.00002 0.00002 -0.00230 -0.00231 0.00235 0.00234 -0.00001 0.00000 -0.00001 0.00000 2.80233 2.80231 2.86657 2.09822 2.09823 2.86655 2.09823 2.09822 2.56178 2.06569 2.06569 1.90006 1.83573 1.90339 1.90343 1.96608 1.96605 1.88740 1.83574 1.90344 1.90340 1.96603 1.96607 1.88740 1.92662 2.15034 2.20622 1.92662 2.15035 2.20621 -0.00018 -2.11297 2.11259 0.00018 -2.11258 2.11296 0.00011 -3.14150 2.07130 -1.07031 -2.07110 1.07047 -0.00011 3.14149 2.07112 -1.07046 -2.07132 1.07029 0.00000 3.14158 -3.14157 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001640 0.000535 0.006720 0.002152 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.632277e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 2 3 3 3 4 4 5 2 3 4 6 7 5 8 9 5 10 11 1.4799 1.4798 1.5185 1.1108 1.1108 1.5185 1.1108 1.1108 1.3569 1.0934 1.0934 -DE/DX = 0.0016|-DE/DX = 0.0016|-DE/DX = -0.0013|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0013|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 1 1 1 4 4 6 1 1 1 5 5 8 2 2 5 3 3 4 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 3 4 6 7 6 7 7 5 8 9 8 9 9 5 10 10 4 11 11 108.9229 105.2805 109.1246 109.1272 112.6207 112.6195 107.9727 105.282 109.1291 109.1264 112.6173 112.6208 107.97 110.2573 123.5281 126.2145 110.2573 123.5299 126.2128 -DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = -0.001|-DE/DX = 0.0002|-DE/DX = 0.0008|-DE/DX = -0.001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 3 2 2 2 1 1 6 6 7 7 1 1 8 8 9 9 2 2 10 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 6 7 5 8 9 5 10 5 10 5 10 4 11 4 11 4 11 3 11 3 -0.0119 -121.1266 121.1027 0.0122 -121.1017 121.1289 0.007 -179.9942 118.8084 -61.1928 -118.7968 61.202 -0.0079 179.9933 118.7979 -61.2008 -118.8125 61.1888 0.0006 179.9993 -179.9982 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3/rA:11OCCC3C3HHHHHH/rB:s1;s1;s2;s3s4;s2;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;; 0.000000 1.439970 0.000000 1.439876 2.334502 0.000000 2.333103 1.480999 2.301671 0.000000 2.333186 2.301953 1.480903 1.330101 0.000000 2.069248 1.093688 3.067521 2.143465 3.045436 0.000000 2.069251 1.093580 3.067330 2.143446 3.045336 1.786400 0.000000 2.069241 3.067442 1.093719 3.045188 2.143426 3.945800 3.518003 0.000000 2.069164 3.067647 1.093657 3.045333 2.143446 3.518503 3.945753 1.786300 0.000000 3.373538 2.278501 3.346471 1.079268 2.141949 2.691303 2.691335 4.036939 4.037117 0.000000 3.373678 3.346758 2.278580 2.141977 1.079299 4.037207 4.037101 2.691449 2.691428 2.573603 0.000000 8.1064237 7.9197476 4.2212178 -0.95347 -0.72751 -0.67614 -0.54689 -0.51155 -0.46475 -0.43203 -0.38315 -0.37333 -0.35596 -0.32675 -0.27173 -0.24130 -0.18570 -0.02082 0.07353 0.11517 0.12048 0.13154 0.13660 0.15071 0.17208 0.20890 0.20940 0.23188 0.25695 0.26904 0.28212 0.31152 0.34954 0.35707 0.37583 0.38800 0.41110 0.41813 0.44300 0.52061 0.59873 0.68507 0.79732 0.81776 0.86576 0.89168 0.94841 1.00978 1.00997 1.08428 1.15321 1.15801 1.17742 1.38593 1.69970 22.35399 22.55078 22.55420 22.71628 41.53302 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 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 -18.75150 -9.93717 -9.93715 -9.90377 -9.90311 -0.95347 -0.72751 -0.67614 -0.54689 -0.51155 -0.46475 -0.43203 -0.38315 -0.37333 -0.35596 -0.32675 -0.27173 -0.24130 -0.18570 -0.02082 0.07353 0.11517 0.12048 0.13154 0.13660 0.15071 0.17208 0.20890 0.20940 0.23188 0.25695 0.26904 0.28212 0.31152 0.34954 0.35707 0.37583 0.38800 0.41110 0.41813 0.44300 0.52061 0.59873 0.68507 0.79732 0.81776 0.86576 0.89168 0.94841 1.00978 1.00997 1.08428 1.15321 1.15801 1.17742 1.38593 1.69970 22.35399 22.55078 22.55420 22.71628 41.53302 0.58056 0.00000 -0.00001 0.00000 0.00000 -0.11608 0.05358 0.00000 0.04274 0.00001 -0.02411 0.00000 0.00001 0.00000 -0.00154 0.00001 0.04485 0.00001 0.00000 0.00000 -0.06260 -0.00002 0.00314 0.00003 -0.01725 -0.00001 -0.00907 0.00000 0.00000 0.00000 -0.00001 0.00952 0.00001 0.00000 -0.00001 -0.00406 -0.02279 0.00000 -0.03274 0.00009 -0.00001 0.00001 -0.02116 0.00000 -0.00004 0.02596 0.00000 -0.00056 0.00000 -0.00297 -0.03000 0.00000 -0.02293 -0.00005 -0.00002 0.00001 0.14663 -0.00183 0.00000 -0.00087 0.00000 -1.73066 0.45927 0.00000 0.00000 0.00001 0.00000 -0.15407 0.07149 0.00001 0.05741 0.00001 -0.03240 0.00000 0.00001 0.00000 -0.00200 0.00002 0.06028 0.00001 0.00001 0.00000 -0.08301 -0.00002 0.00306 0.00004 -0.02291 -0.00001 -0.01068 0.00000 0.00000 0.00001 -0.00001 0.01214 0.00001 0.00000 -0.00001 -0.00659 -0.03534 0.00000 -0.04546 0.00013 -0.00002 0.00001 -0.03054 0.00001 -0.00005 0.03626 0.00000 -0.00096 0.00000 -0.00469 -0.04736 -0.00001 -0.03717 -0.00009 -0.00004 0.00001 0.24640 0.00047 0.00000 0.00037 0.00000 1.88645 0.00877 0.00004 0.00021 -0.00010 0.00000 0.44031 -0.20858 -0.00002 -0.17415 -0.00004 0.09915 0.00000 -0.00004 0.00000 0.00357 -0.00005 -0.18288 -0.00004 -0.00001 0.00000 0.21452 0.00004 0.02224 -0.00008 0.06186 0.00005 -0.00548 0.00001 -0.00001 -0.00001 0.00001 -0.01905 -0.00004 -0.00002 0.00016 0.05193 0.22330 0.00000 0.16293 -0.00052 0.00007 -0.00004 0.13291 -0.00002 0.00017 -0.11982 -0.00001 0.02970 0.00000 0.03154 0.31906 0.00005 0.26654 0.00064 0.00027 -0.00011 -2.16591 0.00136 -0.00001 -0.01004 0.00000 -0.46076 -0.00685 0.00020 0.00105 -0.00016 0.00000 0.36269 -0.20980 -0.00001 -0.16993 -0.00006 0.09751 0.00000 -0.00007 0.00001 0.04425 -0.00009 -0.21332 -0.00005 -0.00004 -0.00001 1.02978 0.00050 -0.27774 -0.00047 0.19798 -0.00011 0.40865 -0.00004 -0.00006 -0.00014 0.00022 -0.30263 -0.00022 0.00009 -0.00104 -0.26699 -0.62226 0.00008 0.49340 -0.00102 0.00016 -0.00029 0.15614 -0.00013 0.00070 -0.56480 0.00034 -0.80007 0.00000 -0.04024 -0.40875 -0.00018 -0.08499 -0.00037 -0.00009 0.00006 3.87238 -0.02656 -0.00005 -0.05631 0.00002 0.51459 0.00159 -0.00002 -0.00009 0.00016 0.00000 0.15365 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-0.00004 0.00001 -0.34990 0.10184 0.16532 0.13785 0.18701 0.00826 1.37838 -0.00035 0.00023 -0.73121 0.00000 -0.44946 1.37318 0.00028 0.95946 0.92376 -0.76338 0.00004 1.52763 -3.06608 0.00178 1.36648 -0.77421 2.19406 -0.00068 0.67001 0.66934 -0.24723 -0.00577 -0.24045 -1.18213 0.00008 2.60826 0.00386 2.20775 2.94924 0.19439 -0.09575 0.03316 0.00017 -0.01209 0.01114 0.00004 0.00020 -0.00033 -0.00050 -0.00006 0.00845 0.07092 -0.03815 -0.05379 -0.14499 0.15030 0.00001 0.12412 0.00025 0.11408 0.14283 0.04329 0.00001 -0.00001 0.00000 -0.08708 -0.04302 0.01112 -0.07725 -0.00896 -0.02831 0.08706 -0.00003 -0.00003 0.03383 0.00000 0.01163 -0.08866 0.00001 -0.04986 0.16937 -0.07542 0.00002 0.15253 0.12606 0.00002 0.01139 0.11056 0.00774 -0.00003 0.04104 0.17828 -0.16426 -0.00766 -0.00545 0.29124 0.00016 -1.00425 -0.00249 0.68312 0.93269 -0.10449 0.03226 0.01345 -0.00279 -0.00480 -0.00321 0.00016 -0.00034 0.00107 0.00156 0.00010 -0.00056 0.00488 0.00300 -0.01221 -0.03539 0.05852 -0.00001 0.05729 0.00014 0.10042 0.13184 0.11757 0.00005 -0.00003 -0.00001 -0.35005 -0.10279 0.16530 -0.13855 0.18679 -0.01064 1.37807 -0.00022 -0.00038 0.73168 0.00022 -0.44940 -1.37307 0.00009 -0.95605 0.92777 -0.76035 0.00023 1.54172 3.05907 -0.00042 -1.36714 -0.77356 -2.19495 -0.00075 0.67038 -0.66900 -0.24682 0.00610 0.00436 -1.20625 -0.00046 2.61194 0.00662 -2.20279 -2.94965 0.19507 -0.09570 -0.03319 0.00027 0.01214 0.01120 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13232 0.85945 0.94575 0.87572 1.13553 0.93001 1.37338 0.38008 0.13191 0.48784 1.17434 0.81422 0.75240 0.58552 0.83406 0.82296 0.97573 0.07857 0.07577 0.20782 1.17434 0.81422 0.75239 0.58548 0.83350 0.82359 0.97570 0.07843 0.07590 0.20781 1.17441 0.81417 0.76154 0.45793 0.91690 0.93493 0.77073 0.09788 0.06160 0.24021 1.17441 0.81417 0.76154 0.45793 0.91708 0.93478 0.77073 0.09833 0.06113 0.24020 0.51965 0.26600 0.51969 0.26593 0.51964 0.26605 0.51966 0.26598 0.51680 0.23427 0.51677 0.23428 2.0833 -0.0032 0.0006 2.0833 -32.5475 -25.3704 -30.7886 0.0107 -0.0004 -0.0003 -2.9787 4.1984 -1.2198 0.0107 -0.0004 -0.0003 10.4723 0.0010 -0.0018 -0.2428 -0.0136 -0.0006 -3.1618 0.0037 -0.0014 0.0004 -187.2552 -197.3985 -44.0227 0.0219 -0.0008 -0.0390 -0.0035 -0.0008 -0.0013 -57.0690 -41.9366 -37.2065 -0.0009 0.0009 0.0057 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3/rA:11OCCC3C3HHHHHH/rB:s1;s1;s2;s3s4;s2;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;; 0.000000 1.479872 0.000000 1.479841 2.408391 0.000000 2.383348 1.518505 2.360865 0.000000 2.383337 2.360878 1.518491 1.356872 0.000000 2.121549 1.110784 3.159030 2.199371 3.124812 0.000000 2.121586 1.110790 3.158893 2.199360 3.124730 1.796980 0.000000 2.121589 3.158913 1.110797 3.124709 2.199325 4.051475 3.630974 0.000000 2.121549 3.159069 1.110789 3.124832 2.199363 3.631365 4.051485 1.796959 0.000000 3.432696 2.309870 3.422700 1.093389 2.188525 2.735372 2.735404 4.135222 4.135357 0.000000 3.432688 3.422706 2.309875 2.188508 1.093389 4.135328 4.135243 2.735379 2.735366 2.648816 0.000000 7.6657134 7.6108139 4.0166437 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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= 903 NPrTT= 4588 LenC2= 902 LenP2D= 3690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 3.68D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -230.814409571815 -230.841056141274 -0.026646569459 -230.890499816429 -0.049443675154 -230.892094260039 -0.001594443610 -230.893991211708 -0.001896951670 -230.893994639873 -0.000003428164 -230.893995531140 -0.000000891267 -230.894056491008 -0.000060959868 -230.894056599293 -0.000000108285 -230.894056601122 -0.000000001829 -230.894056619400 -0.000000018278 -230.894056619946 -0.000000000546 -230.894056619950 -0.000000000004 -230.894056619960 -0.000000000010 -230.894056620 14 2.302288451347e+02 -8.883249567199e+02 2.526331017783e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2820905. IVT= 30848 IEndB= 30848 NGot= 939524096 MDV= 937585168 LenX= 937585168 LenY= 937580883 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.19649851e-01 -1.25283625e-03 2.22839400e-04 1 2 3 4 5 6 7 8 9 10 11 8 6 6 6 6 1 1 1 1 1 1 -0.021602205 -0.000008930 -0.000000929 -0.004240581 -0.020363121 -0.000070567 -0.004252250 0.020536710 0.000030837 0.014882669 -0.014810819 0.000006613 0.014926088 0.014706113 -0.000001436 -0.002782954 -0.009446572 -0.006695353 -0.002794386 -0.009477891 0.006758068 -0.002747462 0.009435562 0.006699666 -0.002753842 0.009454960 -0.006724518 0.005686435 -0.007641669 -0.000000935 0.005678488 0.007615657 -0.000001447 0.021602205 0.009484930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -230.899939532138 -230.900013205230 -0.000073673092 -230.900007374799 0.000005830431 -230.900022639261 -0.000015264462 -230.900070421619 -0.000047782359 -230.900070498578 -0.000000076959 -230.900070565866 -0.000000067288 -230.900070572363 -0.000000006497 -230.900070575567 -0.000000003205 -230.900070575582 -0.000000000014 -230.900070575585 -0.000000000003 -230.900070576 11 2.297534529415e+02 -8.799273326813e+02 2.487691222317e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2820905. IVT= 30848 IEndB= 30848 NGot= 939524096 MDV= 937585168 LenX= 937585168 LenY= 937580883 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= 1953 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 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 -18.754122 -9.944833 -9.944818 -9.912235 -9.911724 -0.929294 -0.716415 -0.666103 -0.545895 -0.506038 -0.455063 -0.418474 -0.379146 -0.367288 -0.355907 -0.325513 -0.268796 -0.236990 -0.187868 -0.028206 0.056166 0.104316 0.113629 0.121511 0.132034 0.144954 0.166159 0.198189 0.198566 0.229351 0.260419 0.271006 0.274082 0.314584 0.331230 0.345075 0.353394 0.384519 0.404682 0.407525 0.437145 0.483691 0.597156 0.650606 0.794516 0.811797 0.855362 0.892181 0.949357 1.003078 1.007332 1.062284 1.131191 1.137690 1.162735 1.371832 1.669320 22.349741 22.533586 22.546935 22.685841 41.517646 29.118886 15.958656 15.960471 15.955768 15.957132 2.372817 1.794793 1.551432 1.563588 1.475199 1.104347 1.038319 1.701213 1.009895 1.365510 1.311237 2.260097 1.378587 1.998779 1.342435 1.968398 1.573800 1.184747 1.250526 1.179870 1.346161 1.134776 1.527532 1.481829 0.972290 0.989483 1.110226 1.120151 1.297019 2.309402 2.215795 2.514636 1.609101 1.299583 1.503943 0.952492 2.821464 2.113735 3.169595 2.816771 2.734052 2.996221 2.822967 2.982192 2.710088 2.934625 2.526648 2.606226 2.623963 2.581262 2.699494 5.177304 57.403712 57.379455 57.409937 57.389126 105.848392 2.297534529415D+02 PT92.400S 2017-04-22T01:44:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C H H H H H H -0.251999 -0.321374 -0.321351 -0.230292 -0.230285 0.214350 0.214386 0.214317 0.214363 0.248936 0.248948 0.00000 -0.92929 -0.71641 -0.66610 -0.54590 -0.50604 -0.45506 -0.41847 -0.37915 -0.36729 -0.35591 -0.32551 -0.26880 -0.23699 -0.18787 -0.02821 0.05617 0.10432 0.11363 0.12151 0.13203 0.14495 0.16616 0.19819 0.19857 0.22935 0.26042 0.27101 0.27408 0.31458 0.33123 0.34507 0.35339 0.38452 0.40468 0.40753 0.43714 0.48369 0.59716 0.65061 0.79452 0.81180 0.85536 0.89218 0.94936 1.00308 1.00733 1.06228 1.13119 1.13769 1.16274 1.37183 1.66932 22.34974 22.53359 22.54693 22.68584 41.51765 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 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 -18.75412 -9.94483 -9.94482 -9.91224 -9.91172 -0.92929 -0.71641 -0.66610 -0.54590 -0.50604 -0.45506 -0.41847 -0.37915 -0.36729 -0.35591 -0.32551 -0.26880 -0.23699 -0.18787 -0.02821 0.05617 0.10432 0.11363 0.12151 0.13203 0.14495 0.16616 0.19819 0.19857 0.22935 0.26042 0.27101 0.27408 0.31458 0.33123 0.34507 0.35339 0.38452 0.40468 0.40753 0.43714 0.48369 0.59716 0.65061 0.79452 0.81180 0.85536 0.89218 0.94936 1.00308 1.00733 1.06228 1.13119 1.13769 1.16274 1.37183 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-0.06737 0.11906 -0.05132 0.06192 0.01751 -0.02408 -0.21277 -0.14729 -0.06093 -0.07090 -0.64627 0.23965 -0.87503 0.92711 -0.49635 1.06546 -1.05655 -0.84807 -0.70991 0.21773 -0.01168 0.23007 -0.48202 0.16558 0.09209 0.11885 -0.01284 -0.15805 1.55749 -0.33377 0.54535 0.20969 0.58060 -0.73060 0.88319 -0.76137 -1.22545 -0.81397 -0.03368 1.32313 2.05620 -0.21235 -0.30385 0.09686 0.15376 -0.08932 -0.08808 -0.12065 0.02401 0.02196 -0.00014 0.00010 -0.00043 -0.00029 -0.00017 0.02197 0.01975 -0.08337 0.11216 0.03805 0.04967 -0.12352 -0.09281 -0.16222 -0.06959 0.07716 0.02556 0.03352 0.13045 0.07677 0.00652 -0.03649 -0.03069 0.01352 -0.04400 0.05063 -0.01265 -0.05978 0.05237 -0.05655 0.07473 0.00983 -0.01542 0.00111 -0.04090 -0.02181 0.02301 0.00888 0.07189 0.01912 -0.14108 -0.05577 0.18930 0.02308 -0.00945 0.16801 -0.29244 0.02077 0.21324 0.61336 -0.12039 0.74703 0.76097 0.24500 0.52996 -0.42233 0.20779 0.02168 0.01164 0.00977 0.00607 0.01081 -0.00022 -0.00244 0.00282 0.00087 0.00047 -0.01071 -0.00833 -0.00631 0.04072 0.00887 0.03547 -0.05362 -0.06721 -0.11917 -0.05133 0.06192 0.01753 0.02410 0.21272 0.14725 -0.06098 -0.07112 -0.64629 0.23955 -0.87525 0.92698 -0.49611 -1.06537 1.05621 -0.84879 0.70962 0.21821 -0.01165 -0.23011 -0.48188 0.16572 0.09206 -0.11888 -0.01273 -0.15845 -1.55808 -0.33292 0.54537 0.20946 -0.57924 -0.73183 0.88316 -0.76141 -1.22535 -0.81374 -0.03348 -1.32312 -2.05617 -0.21300 -0.30582 0.09715 0.15390 -0.08932 -0.08809 -0.12062 0.02401 0.02197 0.00003 -0.00025 -0.00027 -0.00051 -0.00010 0.00831 0.07182 0.03951 -0.05071 0.15073 0.15357 0.00002 -0.10553 -0.00007 0.10950 -0.14727 0.04618 0.00001 0.00000 0.00000 -0.08299 0.04109 0.00087 0.08370 -0.01319 -0.02539 0.09281 0.00000 0.00000 -0.02825 0.00000 0.00540 0.08972 0.00000 0.04371 -0.15054 0.03503 0.00001 0.18780 -0.13266 0.00004 0.00931 0.11596 0.00263 -0.00001 0.03538 -0.19559 -0.17533 -0.05539 0.27837 0.04694 -0.00002 0.00041 -0.99530 -0.68495 -0.91308 -0.08825 0.03174 -0.00244 -0.01122 0.00668 -0.00240 0.00017 0.00053 0.00087 0.00163 0.00055 -0.00051 0.00615 -0.00180 -0.01088 0.04429 0.06865 0.00000 -0.04762 -0.00003 0.09891 -0.13901 0.11959 0.00004 -0.00002 0.00000 -0.29623 0.06444 0.07103 0.21244 -0.36765 -0.04848 1.36657 0.00017 -0.00020 -0.74834 0.00001 -0.52633 1.42057 0.00011 0.65241 -0.73162 -0.03621 0.00018 1.63424 -2.67544 0.00107 1.47955 -0.71007 2.27925 -0.00060 0.69685 0.58989 -0.16804 0.09433 -1.14217 -0.23071 0.00002 -0.00115 2.50289 2.14749 2.92837 0.12662 -0.09418 0.00452 0.02241 -0.03147 0.00818 0.00003 0.00022 -0.00029 -0.00051 0.00010 0.00831 0.07182 -0.03951 -0.05070 -0.15073 0.15358 0.00001 0.10552 0.00008 0.10950 0.14727 0.04618 0.00001 0.00000 0.00000 -0.08298 -0.04112 0.00085 -0.08369 -0.01318 0.02541 0.09280 0.00000 0.00000 0.02825 0.00001 0.00535 -0.08972 0.00000 -0.04369 -0.15054 0.03505 0.00000 0.18779 0.13266 -0.00003 -0.00932 0.11596 -0.00263 -0.00001 0.03538 0.19558 -0.17533 0.05537 0.27829 -0.04745 -0.00001 -0.00008 -0.99534 0.68488 0.91309 -0.08828 0.03174 -0.00245 0.01122 -0.00668 -0.00240 0.00017 -0.00045 0.00092 0.00163 -0.00054 -0.00051 0.00615 0.00180 -0.01088 -0.04429 0.06865 0.00000 0.04762 0.00004 0.09891 0.13901 0.11960 0.00004 -0.00002 0.00000 -0.29622 -0.06462 0.07099 -0.21245 -0.36764 0.04874 1.36651 0.00008 0.00008 0.74850 0.00016 -0.52717 -1.42021 0.00009 -0.65237 -0.73171 -0.03575 -0.00012 1.63404 2.67557 -0.00085 -1.47970 -0.70987 -2.27928 -0.00061 0.69686 -0.58986 -0.16807 -0.09433 -1.14176 0.23277 0.00001 0.00032 2.50305 -2.14730 -2.92841 0.12672 -0.09417 0.00451 -0.02241 0.03147 0.00818 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13242 0.85938 0.95008 0.89397 1.11760 0.91247 1.36983 0.39046 0.15379 0.49651 1.17444 0.81425 0.74996 0.61820 0.81604 0.80585 0.96274 0.08067 0.08108 0.20231 1.17444 0.81425 0.74996 0.61819 0.81543 0.80648 0.96274 0.08052 0.08123 0.20230 1.17448 0.81422 0.76133 0.48095 0.90094 0.92092 0.76226 0.09546 0.06138 0.24895 1.17448 0.81422 0.76133 0.48095 0.90111 0.92075 0.76225 0.09590 0.06093 0.24895 0.51238 0.27519 0.51238 0.27521 0.51238 0.27522 0.51238 0.27520 0.51080 0.24937 0.51080 0.24937 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C H H H H H H -0.276512 -0.305528 -0.305521 -0.220872 -0.220870 0.212422 0.212411 0.212402 0.212418 0.239825 0.239826 0.00000 8.20255665e-01 -1.15675041e-03 1.39653524e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0849 -0.0029 0.0004 2.0849 -32.6895 -24.7666 -31.1496 0.0110 -0.0003 0.0001 -3.1542 4.7686 -1.6144 0.0110 -0.0003 0.0001 10.4302 0.0033 -0.0029 -0.5524 -0.0155 -0.0013 -3.3583 0.0049 -0.0017 0.0001 -194.9932 -205.6555 -45.0236 0.0242 -0.0005 -0.0387 -0.0025 -0.0007 -0.0017 -59.1655 -43.5536 -38.8509 -0.0006 0.0008 0.0068 0 -230.9000706 9.425E-9 9.876E-4 -2.3450924,3.5453498,-1.2002574,0.0081763,-0.0002484,0.0000965 C01 [X(C4H6O1)] 0.8202557 -0.0011568 0.0001397 @ -0.001320430 -0.000006487 0.000001530 0.001891605 -0.002756049 -0.000001053 0.001903402 0.002770626 0.000001450 -0.000896195 0.001523400 0.000000485 -0.000896318 -0.001525975 -0.000000955 0.000143048 0.000363321 0.000194488 0.000143099 0.000363876 -0.000194703 0.000140165 -0.000368539 -0.000195278 0.000141962 -0.000368424 0.000193817 -0.000624856 -0.000282048 -0.000000152 -0.000625481 0.000286299 0.000000372 64.04220000000001 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3/rA:11OCCC3C3HHHHHH/rB:s1;s1;s2;s3s4;s2;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000015570 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C4H6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 64.04220000000001 0 1 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3/rA:11OCCC3C3HHHHHH/rB:s1;s1;s2;s3s4;s2;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12429.inp" -scrdir="/scratch/" chk=000015570-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 000015570 1 2 3 4 5 6 7 8 9 10 11 16 12 12 12 12 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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| 0.002771 0.000988 0.008995 0.003723 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.876830e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 170.5046635837 62 144 62 19 19 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3/rA:11OCCC3C3HHHHHH/rB:s1;s1;s2;s3s4;s2;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;; 0.000000 1.479872 0.000000 1.479841 2.408392 0.000000 2.383348 1.518505 2.360866 0.000000 2.383337 2.360879 1.518491 1.356872 0.000000 2.121550 1.110784 3.159030 2.199370 3.124812 0.000000 2.121586 1.110789 3.158894 2.199359 3.124731 1.796980 0.000000 2.121589 3.158913 1.110797 3.124709 2.199325 4.051475 3.630974 0.000000 2.121549 3.159070 1.110788 3.124831 2.199363 3.631364 4.051484 1.796958 0.000000 3.432696 2.309870 3.422700 1.093389 2.188524 2.735372 2.735405 4.135222 4.135356 0.000000 3.432688 3.422707 2.309876 2.188508 1.093389 4.135328 4.135244 2.735380 2.735366 2.648816 0.000000 C4H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3/rA:11OCCC3C3HHHHHH/rB:s1;s1;s2;s3s4;s2;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;; 7.6657099 7.6108125 4.0166423 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= 903 NPrTT= 4588 LenC2= 902 LenP2D= 3690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 3.68D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -230.830085466204 -230.851807799513 -0.021722333310 -230.895654317496 -0.043846517982 -230.897694042380 -0.002039724884 -230.900018095692 -0.002324053312 -230.900021928625 -0.000003832933 -230.900022847584 -0.000000918959 -230.900070459317 -0.000047611733 -230.900070565870 -0.000000106553 -230.900070564221 0.000000001649 -230.900070584128 -0.000000019907 -230.900070585002 -0.000000000874 -230.900070585018 -0.000000000015 -230.900070585035 -0.000000000018 -230.900070585 14 2.297534519152e+02 -8.799272810112e+02 2.487690949273e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2821009. IVT= 30952 IEndB= 30952 NGot= 939524096 MDV= 937585064 LenX= 937585064 LenY= 937580779 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= 1953 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2793045. 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 2.27D-15 2.78D-09 XBig12= 9.86D+01 6.28D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.27D-15 2.78D-09 XBig12= 2.49D+01 1.63D+00. 33 vectors produced by pass 2 Test12= 2.27D-15 2.78D-09 XBig12= 7.98D-02 7.43D-02. 33 vectors produced by pass 3 Test12= 2.27D-15 2.78D-09 XBig12= 2.73D-05 1.35D-03. 17 vectors produced by pass 4 Test12= 2.27D-15 2.78D-09 XBig12= 3.22D-09 1.35D-05. 2 vectors produced by pass 5 Test12= 2.27D-15 2.78D-09 XBig12= 3.44D-13 1.25D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 151 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 42.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 57.341 0.000 40.183 0.001 0.000 28.707 110.643 0.001 61.198 0.002 0.000 42.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT100.400S 2017-04-22T01:44:48.000+02:00 -18.75412 -9.94483 -9.94482 -9.91224 -9.91172 -0.92929 -0.71641 -0.66610 -0.54590 -0.50604 -0.45506 -0.41847 -0.37915 -0.36729 -0.35591 -0.32551 -0.26880 -0.23699 -0.18787 -0.02821 0.05617 0.10432 0.11363 0.12151 0.13203 0.14495 0.16616 0.19819 0.19857 0.22935 0.26042 0.27101 0.27408 0.31458 0.33123 0.34507 0.35339 0.38452 0.40468 0.40753 0.43714 0.48369 0.59716 0.65061 0.79452 0.81180 0.85536 0.89218 0.94936 1.00308 1.00733 1.06228 1.13119 1.13769 1.16274 1.37183 1.66932 22.34974 22.53359 22.54694 22.68584 41.51765 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C H H H H H H -0.276513 -0.305527 -0.305523 -0.220873 -0.220870 0.212422 0.212411 0.212403 0.212418 0.239825 0.239826 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O C C C C -0.276513 0.119306 0.119298 0.018953 0.018956 0.00000 -2.92216858e-05 -8.20256506e-01 1.39463392e-04 5.73408439e+01 1.22773097e-04 4.01830972e+01 7.07242890e-04 2.50087099e-04 2.87074198e+01 -24.2567 -0.0004 0.0006 0.0009 25.1746 30.2388 118.4537 387.7940 676.5261 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 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 117.6977 387.7904 676.5242 720.8168 779.1019 834.8704 903.3485 931.2326 978.6420 990.0178 1028.1783 1041.1574 1095.0541 1106.1408 1157.2867 1286.9073 1322.5038 1331.3791 1479.0550 1489.1381 1628.6396 2941.9417 2949.2071 2979.9498 2985.1130 3162.5566 3195.4973 2.3889 2.0649 1.0981 7.9341 5.7634 4.3974 2.2879 1.1606 2.9973 1.5562 1.7298 5.9346 1.1191 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