Gaussian 09 GINC-KIMIK2069 CBGUSER 000006386 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 64.04220000000001 0 1 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2,3)/rA:15OCCCCHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13086.inp" -scrdir="/scratch/" chk=000006386.chk nprocshared=4 mem=3GB #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 000006386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 15 3 4 5 6 7 8 9 10 11 12 13 14 1.4281 0.9726 1.5281 1.5271 1.528 1.096 1.0948 1.0959 1.0961 1.0961 1.0949 1.0958 1.0949 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 9 9 10 2 2 2 12 12 13 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 15 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 108.0942 108.5467 107.5378 108.567 110.6064 110.8882 110.588 111.0084 111.6153 110.7336 108.4129 106.3884 108.4964 110.8448 111.0388 111.6001 106.3693 108.4508 108.3462 110.7433 111.6797 110.8235 108.5067 106.3723 108.5315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 4 5 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 -58.7733 60.9194 -179.3985 59.0565 -179.8714 -58.883 -58.7001 62.372 -176.6396 178.2341 -60.6938 60.2945 58.3976 -59.6082 179.3942 176.7706 58.7648 -62.2328 -59.9896 -177.9953 61.007 59.4244 -179.5237 -58.3846 -59.741 61.3109 -177.55 177.1826 -61.7655 59.3736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 1275 NPrTT= 6240 LenC2= 1270 LenP2D= 4972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 4.88D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00389 0.00396 0.00405 0.01307 0.03622 0.05561 0.05586 0.05616 0.05644 0.05658 0.05762 0.06402 0.06810 0.14821 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16032 0.16137 0.16560 0.16876 0.17196 0.27592 0.29640 0.29850 0.34042 0.34120 0.34125 0.34131 0.34142 0.34226 0.34272 0.34308 0.34634 0.36359 0.53300 RFO step: Lambda=-3.71219841D-06. 1 2 3 0.00178737 0.00000319 0.00000000 0.00000310 0.00000159 0.00000159 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.81457 1.87597 2.92256 2.92241 2.90801 2.09333 2.08953 2.08684 2.08685 2.09334 2.08949 2.08574 2.08825 2.08564 1.89226 1.90933 1.90883 1.81323 1.93946 1.94398 1.94454 1.93656 1.93932 1.92007 1.88032 1.89130 1.89485 1.91990 1.93692 1.93839 1.89089 1.89561 1.88075 1.91958 1.93356 1.92072 1.90063 1.88830 1.90027 -1.05731 1.07060 -3.13474 1.12546 -3.06615 -0.96723 -0.98393 1.10764 -3.07663 3.12001 -1.07160 1.02732 0.96929 -1.12301 3.06843 3.07898 0.98668 -1.10506 -1.02527 -3.11758 1.07387 1.03749 3.13959 -1.04121 -1.01606 1.08604 -3.09476 3.09073 -1.09036 1.01203 0.00084 -0.00049 -0.00015 -0.00010 -0.00028 -0.00014 -0.00010 -0.00014 -0.00014 -0.00013 -0.00006 0.00000 -0.00032 0.00000 -0.00009 -0.00008 -0.00006 0.00004 0.00018 -0.00005 -0.00005 0.00013 0.00019 0.00009 -0.00012 -0.00016 -0.00014 0.00010 0.00014 0.00027 -0.00017 -0.00019 -0.00017 0.00017 -0.00008 0.00017 -0.00005 -0.00018 -0.00004 -0.00009 0.00004 -0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00004 0.00004 -0.00006 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00004 0.00002 -0.00004 0.00000 0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00008 0.00008 0.00009 -0.00009 -0.00009 -0.00008 0.00197 0.00025 -0.00071 -0.00080 -0.00005 -0.00029 0.00007 -0.00029 -0.00029 -0.00030 0.00005 -0.00026 0.00008 -0.00026 -0.00107 -0.00052 -0.00056 -0.00029 0.00053 0.00034 0.00040 -0.00017 -0.00030 -0.00009 -0.00001 0.00048 0.00011 -0.00001 -0.00012 -0.00040 0.00046 0.00011 0.00000 -0.00064 0.00056 -0.00062 0.00015 0.00045 0.00012 -0.00059 -0.00061 -0.00058 0.00148 0.00116 0.00105 0.00218 0.00186 0.00175 0.00102 0.00070 0.00059 -0.00091 -0.00139 -0.00104 -0.00158 -0.00207 -0.00172 -0.00046 -0.00094 -0.00059 -0.00032 -0.00019 -0.00008 0.00029 0.00042 0.00053 -0.00095 -0.00081 -0.00071 0.00190 -0.00089 -0.00024 -0.00011 -0.00079 -0.00023 -0.00026 -0.00024 -0.00024 -0.00019 -0.00016 0.00014 -0.00094 0.00014 -0.00075 -0.00107 -0.00089 -0.00104 0.00191 0.00041 0.00040 0.00102 0.00134 0.00031 -0.00030 -0.00153 -0.00096 0.00038 0.00103 0.00183 -0.00156 -0.00118 -0.00065 0.00134 -0.00090 0.00138 -0.00038 -0.00120 -0.00028 -0.00247 -0.00135 -0.00188 -0.00075 0.00044 0.00030 -0.00016 0.00103 0.00090 -0.00240 -0.00122 -0.00135 -0.00043 0.00061 -0.00047 -0.00113 -0.00009 -0.00117 0.00113 0.00216 0.00109 -0.00087 -0.00105 -0.00107 0.00079 0.00061 0.00058 -0.00231 -0.00249 -0.00252 0.00387 -0.00063 -0.00095 -0.00091 -0.00084 -0.00052 -0.00019 -0.00052 -0.00053 -0.00049 -0.00011 -0.00013 -0.00086 -0.00012 -0.00182 -0.00159 -0.00144 -0.00132 0.00243 0.00075 0.00079 0.00085 0.00104 0.00023 -0.00031 -0.00105 -0.00085 0.00037 0.00091 0.00143 -0.00110 -0.00107 -0.00066 0.00069 -0.00033 0.00076 -0.00023 -0.00076 -0.00016 -0.00306 -0.00197 -0.00245 0.00074 0.00160 0.00135 0.00202 0.00289 0.00264 -0.00138 -0.00052 -0.00077 -0.00134 -0.00079 -0.00151 -0.00271 -0.00216 -0.00289 0.00067 0.00122 0.00050 -0.00118 -0.00124 -0.00115 0.00108 0.00103 0.00111 -0.00326 -0.00331 -0.00322 2.81845 1.87534 2.92161 2.92150 2.90717 2.09282 2.08934 2.08631 2.08632 2.09285 2.08938 2.08561 2.08738 2.08552 1.89044 1.90774 1.90739 1.81191 1.94189 1.94473 1.94533 1.93741 1.94036 1.92030 1.88001 1.89025 1.89400 1.92027 1.93783 1.93982 1.88979 1.89454 1.88009 1.92027 1.93323 1.92148 1.90040 1.88755 1.90011 -1.06037 1.06863 -3.13720 1.12620 -3.06455 -0.96587 -0.98191 1.11053 -3.07398 3.11862 -1.07213 1.02655 0.96795 -1.12380 3.06692 3.07627 0.98451 -1.10795 -1.02460 -3.11635 1.07437 1.03631 3.13836 -1.04236 -1.01498 1.08707 -3.09364 3.08747 -1.09366 1.00881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000841 0.000161 0.007384 0.001787 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.703182e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 15 3 4 5 6 7 8 9 10 11 12 13 14 1.4894 0.9927 1.5466 1.5465 1.5389 1.1077 1.1057 1.1043 1.1043 1.1077 1.1057 1.1037 1.1051 1.1037 -DE/DX = 0.0008|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 2 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 9 9 10 2 2 2 12 12 13 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 15 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 108.4186 109.3966 109.3681 103.8904 111.1228 111.382 111.414 110.9565 111.1149 110.0121 107.7343 108.3633 108.5672 110.0021 110.9774 111.0613 108.3401 108.6103 107.7589 109.984 110.7847 110.0493 108.8982 108.1918 108.8772 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 15 15 15 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 4 5 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 -60.5796 61.3408 -179.6076 64.4843 -175.6773 -55.4181 -56.3753 63.4631 -176.2777 178.7632 -61.3984 58.8608 55.5363 -64.344 175.8082 176.4127 56.5324 -63.3154 -58.7438 -178.6242 61.5281 59.444 179.8854 -59.6567 -58.2159 62.2255 -177.3166 177.0858 -62.4727 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2,3)/rA:15OCCCCHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;;;; 0.000000 1.428118 0.000000 2.400570 1.528059 0.000000 2.384520 1.527108 2.511884 0.000000 2.400828 1.528003 2.516892 2.511560 0.000000 2.664051 2.176477 1.096016 2.759422 3.476330 0.000000 3.364011 2.183159 1.094834 2.797308 2.789792 1.777064 0.000000 2.658506 2.172950 1.095916 3.469643 2.773824 1.755016 1.777916 0.000000 2.636717 2.173610 3.470888 1.096051 2.766573 3.755755 3.813727 4.316109 0.000000 2.649210 2.176079 2.760171 1.096097 3.472604 2.553915 3.146235 3.755029 1.754970 0.000000 3.351862 2.182168 2.795748 1.094887 2.785545 3.143271 2.636209 3.812152 1.777559 1.776426 0.000000 2.663171 2.172956 2.769501 3.469613 1.095828 3.769921 3.141230 2.575088 3.761015 4.319042 3.802409 0.000000 3.364705 2.183934 2.795652 2.793014 1.094866 3.808660 2.622538 3.156140 3.152006 3.807069 2.620442 1.777985 0.000000 2.656377 2.174135 3.474738 2.761573 1.096054 4.322034 3.805789 3.769075 2.563672 3.762802 3.134177 1.754792 1.778446 0.000000 0.972576 1.961680 2.544875 2.542447 3.247244 2.383285 3.555013 2.902716 2.902124 2.380470 3.552535 3.552353 4.107603 3.552510 0.000000 4.7527466 4.6864687 4.4834420 -0.93846 -0.71515 -0.62405 -0.62165 -0.51614 -0.43755 -0.40127 -0.39714 -0.35798 -0.35138 -0.33529 -0.31549 -0.30508 -0.30090 -0.26126 -0.20880 0.05137 0.10724 0.12214 0.12503 0.12961 0.13693 0.16889 0.17103 0.17730 0.18739 0.21412 0.21472 0.22201 0.24429 0.28118 0.28184 0.28979 0.31296 0.32205 0.37434 0.38138 0.38742 0.42267 0.44748 0.49832 0.51217 0.66355 0.74720 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-0.24546 -0.73844 0.08214 0.02169 0.00173 0.00883 -0.00373 -0.00306 0.00018 -0.00013 0.00121 -0.00042 0.00365 -0.00314 0.00116 -0.00343 0.01382 0.02846 0.03998 -0.03097 0.06082 -0.00408 -0.03556 0.06765 -0.10132 0.08155 0.10608 0.03390 0.03857 0.20907 -0.81839 -0.15850 0.46065 -0.30174 0.14702 -0.39984 1.08499 0.29501 0.61412 0.59447 -0.14093 -0.86995 -1.15187 -0.39256 0.40133 -0.67880 0.67790 -0.84206 1.16142 -0.18339 0.11559 -0.16336 -0.13606 -0.05620 -0.81598 0.33294 -0.60117 0.00798 -0.52974 -0.70807 0.36862 -0.94979 -0.59393 -0.16622 1.11046 -1.17778 1.19966 -1.11128 -1.03796 0.08674 0.85662 0.67391 -0.01126 -0.06845 -0.04760 -0.12000 0.08167 -0.00402 0.00026 0.00010 -0.00020 -0.00022 0.00007 0.13519 -0.08836 0.00506 -0.02384 0.18006 -0.12729 -0.00969 0.00030 0.09819 0.00364 0.08081 0.00006 0.01954 -0.00099 -0.12796 0.00112 0.12232 0.07422 -0.02882 0.00072 0.02422 -0.00533 0.06460 0.00322 0.00080 0.06754 -0.03413 -0.05574 -0.02247 -0.00002 0.06000 -0.03801 -0.07721 -0.00229 0.05892 -0.00347 -0.11749 0.00978 0.00725 -0.02904 0.00342 -0.02252 -0.42111 -0.24379 0.00624 0.08240 -0.01490 -0.01653 0.74559 -0.90736 -0.18777 0.01938 -0.42620 -0.00210 0.00843 -0.24184 -0.29021 0.01282 -0.23422 0.59668 0.00698 -0.00010 -0.01181 -0.00775 -0.02388 0.00063 0.00067 -0.00010 -0.00012 0.00166 0.01091 -0.02867 0.00388 -0.02051 0.10496 -0.08339 -0.00628 0.00055 0.06883 0.00212 0.07462 0.00109 -0.02638 0.00057 -0.10313 0.00066 1.15231 0.54481 -0.64315 0.03760 0.64584 -0.24400 0.31276 0.00745 -0.00343 0.49114 0.03104 0.06128 -0.08298 0.00124 0.36339 -0.23423 -0.55693 -0.00710 -0.04393 -0.00399 -0.06068 -0.00771 -0.33783 -0.57338 -0.02591 0.75842 -0.05892 0.40025 -0.00192 -1.21006 0.83438 0.01983 -1.47676 0.48138 0.30071 -0.01130 -0.29671 0.00010 -0.01205 0.39185 0.41643 -0.01796 -0.46917 -0.27651 -0.04025 0.00077 -0.06572 0.00625 -0.02086 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 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13228 0.85952 0.94110 0.91074 1.15797 1.28295 1.02706 0.36643 0.47476 0.28746 1.17445 0.81411 0.75250 0.39319 0.90354 0.89774 0.71567 0.07204 0.02263 -0.02356 1.17424 0.81427 0.72918 0.67187 0.88341 0.91760 0.92467 0.15293 0.20305 0.24117 1.17424 0.81426 0.72937 0.67075 0.92461 0.87865 0.92189 0.22108 0.14289 0.23373 1.17421 0.81427 0.72823 0.67663 0.88808 0.91756 0.92287 0.16201 0.21428 0.20227 0.51569 0.28432 0.51376 0.27621 0.51248 0.24929 0.51243 0.24880 0.51579 0.28475 0.51400 0.27785 0.51281 0.25701 0.51299 0.28493 0.51263 0.25682 0.50003 0.17058 -1.2365 0.6366 -1.2244 1.8530 -31.6832 -32.4215 -34.3976 -0.9818 -2.8568 1.6292 1.1509 0.4126 -1.5635 -0.9818 -2.8568 1.6292 1.9183 -2.3298 2.6116 0.2919 1.8665 5.4385 -4.5409 2.4231 4.4406 -1.7513 -210.0060 -209.3433 -157.1582 -0.3479 0.4360 0.6687 -0.6390 -7.4426 6.1993 -69.2764 -61.5731 -63.2506 1.2405 -0.2771 -2.8270 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2,3)/rA:15OCCCCHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;;;; 0.000000 1.489409 0.000000 2.477930 1.546553 0.000000 2.477430 1.546475 2.550923 0.000000 2.384714 1.538853 2.548579 2.549001 0.000000 2.780759 2.201000 1.107745 2.783642 3.515161 0.000000 3.446578 2.201487 1.105732 2.841884 2.825206 1.787719 0.000000 2.692145 2.186378 1.104308 3.507740 2.787466 1.793702 1.794368 0.000000 2.692289 2.186187 3.507745 1.104313 2.786928 3.785652 3.858823 4.345391 0.000000 2.779317 2.201198 2.785172 1.107748 3.515603 2.558221 3.174638 3.786236 1.793447 0.000000 3.445833 2.200722 2.839848 1.105709 2.825963 3.170092 2.684480 3.857578 1.794839 1.787984 0.000000 2.609764 2.178807 2.779598 3.505050 1.103724 3.793717 3.157587 2.561923 3.784593 4.354654 3.843461 0.000000 3.373844 2.189997 2.824686 2.827252 1.105053 3.841508 2.651889 3.172735 3.174879 3.844140 2.655153 1.797060 0.000000 2.612560 2.179604 3.505346 2.779322 1.103674 4.355182 3.842526 3.786318 2.560640 3.793445 3.157090 1.787992 1.796784 0.000000 0.992720 2.034246 2.651853 2.657279 3.263798 2.535573 3.682210 2.959897 2.969728 2.540124 3.685546 3.525445 4.157689 3.531189 0.000000 4.5591718 4.5218486 4.3903190 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= 70 70 70 70 70 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 1275 NPrTT= 6240 LenC2= 1270 LenP2D= 4960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 5.32D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -233.129766787755 -233.186537160755 -0.056770373000 -233.326018380823 -0.139481220068 -233.330874610412 -0.004856229589 -233.332535858976 -0.001661248564 -233.332558346977 -0.000022488001 -233.332559295835 -0.000000948858 -233.332520470046 0.000038825789 -233.332520526607 -0.000000056561 -233.332520526968 -0.000000000360 -233.332520528698 -0.000000001730 -233.332520528790 -0.000000000092 -233.332520528797 -0.000000000007 -233.332520528798 -0.000000000001 -233.332520529 14 2.324379531013e+02 -9.430592094617e+02 2.778427605565e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013567. IVT= 34120 IEndB= 34120 NGot= 402653184 MDV= 399530210 LenX= 399530210 LenY= 399524869 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.86494506e-01 2.50438637e-01 -4.81729537e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.019155641 -0.011609710 0.029898988 -0.002416206 0.002132768 -0.024414260 -0.003781739 -0.005606856 -0.003402287 0.002439045 0.006508372 -0.006248376 0.004170724 -0.002585907 0.007495405 -0.006303364 0.005593959 0.000468687 -0.001540990 -0.000750771 -0.006439831 0.001888892 -0.005805978 0.001857908 0.005954890 0.000763068 0.001620150 -0.007794344 0.003089286 0.000722840 -0.000407328 0.001454817 -0.006813086 -0.001819061 -0.005816405 0.001903744 -0.001370393 0.000509565 -0.005527313 0.004043029 0.004433866 0.001283642 -0.012218797 0.007689926 0.007593788 0.029898988 0.008053734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -233.337182201726 -233.337239561378 -0.000057359651 -233.337238860063 0.000000701315 -233.337254020179 -0.000015160117 -233.337254196013 -0.000000175834 -233.337254201780 -0.000000005768 -233.337254201949 -0.000000000168 -233.337254201952 -0.000000000003 -233.337254202 8 2.321069023277e+02 -9.365380410769e+02 2.748332835347e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013567. IVT= 34120 IEndB= 34120 NGot= 402653184 MDV= 399530210 LenX= 399530210 LenY= 399524869 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 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 -18.746319 -9.956119 -9.884232 -9.884083 -9.876690 -0.913722 -0.711427 -0.620425 -0.617940 -0.504356 -0.430466 -0.395329 -0.393313 -0.357484 -0.347178 -0.328677 -0.318013 -0.300622 -0.297736 -0.264023 -0.209437 0.047397 0.094355 0.115290 0.121003 0.126994 0.129544 0.164598 0.167438 0.173598 0.180189 0.202109 0.204511 0.213998 0.240166 0.274466 0.281772 0.284520 0.312616 0.325349 0.369510 0.373210 0.378213 0.403694 0.439545 0.500949 0.502740 0.670136 0.740081 0.806468 0.854584 0.891976 0.941501 0.947228 0.999818 1.040551 1.058064 1.087650 1.120592 1.134751 1.144343 1.234054 1.244438 1.283512 1.661732 22.467722 22.623416 22.636625 22.643054 41.512032 29.118731 15.963332 15.956251 15.956367 15.956003 2.489517 1.547567 1.345440 1.344306 1.600103 1.340289 1.062260 1.039809 1.174860 1.006673 1.203371 1.060685 1.392004 1.257751 1.980657 2.257474 1.317246 1.401233 1.420308 1.108437 1.160588 1.280542 0.794601 1.021529 0.920888 1.228229 1.184909 1.256243 1.267549 1.454470 1.552075 1.233460 1.216804 1.141529 1.093682 2.272000 1.081691 2.322794 2.727389 2.218851 2.079924 1.970718 2.432225 2.344566 2.709977 3.141841 3.036733 3.155964 3.094966 2.608677 2.672005 2.601275 2.689208 2.565105 2.572169 2.606251 2.968229 2.549894 2.635904 4.960940 57.417917 57.398622 57.377770 57.388205 105.850643 2.321069023277D+02 PT133S 2017-04-14T12:46:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C H H H H H H H H H H -0.440272 0.277681 -0.712377 -0.711466 -0.700408 0.199989 0.210038 0.238227 0.238763 0.199469 0.208150 0.230181 0.202080 0.230550 0.329395 0.00000 -0.91372 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0.01513 -0.01699 -0.04492 -0.00530 -0.06591 -0.01467 -0.00233 -0.04260 -0.09166 0.04460 0.03843 -0.01604 0.00789 -0.03631 -0.07443 -0.01506 0.02831 -0.08396 0.00740 -0.08894 -0.00703 0.02018 0.10856 -0.06045 -0.02886 -0.04654 -0.07773 0.08020 -0.16192 -0.02863 0.22640 0.22816 -0.05264 0.18957 0.09993 0.28950 -0.64768 0.33418 0.24093 0.77412 0.46044 0.17901 -0.22177 -0.74264 0.07083 0.02129 0.00241 0.00283 0.00816 -0.00276 0.00009 -0.00007 0.00122 -0.00035 0.00358 -0.00158 0.00125 -0.00207 0.01605 0.03065 0.03822 -0.03422 0.06546 -0.00604 -0.03039 0.07483 -0.09879 0.07832 0.10844 0.02747 0.03617 0.16830 -0.70598 0.20752 -0.44198 -0.26335 0.37487 -0.29189 -0.91922 0.53314 0.73498 0.18861 0.67633 -0.84256 -1.16037 -0.04948 0.12307 -0.79978 0.59766 -0.78452 0.14974 1.15126 0.14973 -0.12336 -0.13942 -0.75669 -0.03424 0.31605 -0.55225 0.02464 -0.59861 -0.56257 0.30446 -0.95591 -0.74022 -0.23236 1.02719 -1.12728 -0.67008 -1.52849 -1.01320 0.24760 0.82608 0.53197 -0.04937 -0.07059 -0.04883 -0.00661 -0.14083 0.00297 0.00025 -0.00001 -0.00019 -0.00021 0.00008 0.13513 -0.08212 0.00061 -0.02557 0.16013 -0.13708 -0.01167 -0.00017 0.09914 0.00016 0.09620 -0.00003 0.00338 0.00005 -0.13090 0.00009 0.12650 0.04483 -0.07130 -0.00015 0.02015 -0.00475 0.06514 0.00115 -0.00005 0.05638 0.06605 -0.00105 0.01482 0.00003 -0.11451 0.00095 -0.01694 -0.00063 0.06882 0.09435 -0.00267 0.00044 -0.00861 -0.03506 -0.00469 0.00060 -0.46042 -0.24957 -0.00018 0.09236 -0.06402 -0.01448 0.75056 -0.90148 -0.01561 0.00072 -0.41670 -0.00285 -0.00236 -0.22233 -0.19628 0.00059 -0.26661 0.57124 0.00940 0.00003 -0.00927 -0.00705 -0.02248 0.00072 0.00056 -0.00004 -0.00006 0.00153 0.01434 -0.02799 0.00044 -0.02012 0.09679 -0.09309 -0.00938 0.00003 0.07128 0.00005 0.08477 0.00010 -0.03198 -0.00024 -0.10867 0.00028 1.10018 0.11973 -0.97491 -0.00929 0.52622 -0.07168 0.27215 0.00505 -0.00334 0.37623 0.01319 -0.00562 -0.07723 -0.00007 -0.52288 0.00531 -0.10031 -0.00486 -0.04039 -0.01143 0.00061 -0.00056 -0.27095 -0.64847 0.58946 -0.00159 0.11008 0.41774 0.00011 -1.17176 0.96314 0.02330 -1.33269 0.46463 0.07653 -0.00477 -0.14186 0.00021 -0.00310 0.39477 0.33363 -0.00052 -0.49175 -0.19767 -0.03705 0.00002 -0.02812 -0.05266 -0.02746 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 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13240 0.85944 0.94652 0.92714 1.15357 1.27697 0.99491 0.38589 0.48595 0.29564 1.17457 0.81408 0.75111 0.43122 0.89480 0.88731 0.68881 0.06593 0.03138 -0.00813 1.17427 0.81430 0.72742 0.68319 0.87682 0.91146 0.91701 0.15574 0.20457 0.23293 1.17427 0.81430 0.72744 0.68289 0.92110 0.87023 0.91391 0.22449 0.14324 0.22496 1.17425 0.81428 0.72794 0.68193 0.88145 0.91245 0.91704 0.15983 0.21272 0.19986 0.51063 0.28856 0.50915 0.28266 0.50880 0.25586 0.50880 0.25589 0.51062 0.28857 0.50918 0.28298 0.50938 0.26165 0.50949 0.29644 0.50942 0.26168 0.49141 0.18301 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C H H H H H H H H H H -0.458430 0.268906 -0.697711 -0.696828 -0.681749 0.200809 0.208191 0.235343 0.235308 0.200808 0.207837 0.228966 0.194064 0.228900 0.325587 0.00000 -5.10758391e-01 2.78074979e-01 -4.87403801e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2982 0.7068 -1.2389 1.9287 -31.9617 -32.4908 -34.1124 -0.8167 -2.8539 1.6560 0.8933 0.3642 -1.2574 -0.8167 -2.8539 1.6560 1.5184 -2.3176 3.7340 0.1545 2.2337 5.0397 -5.1334 2.9481 4.2370 -1.6082 -214.2642 -213.9944 -161.5268 -0.4923 -1.5738 0.4976 1.0187 -11.0237 8.8435 -70.7725 -64.1073 -65.3815 1.5720 -0.8775 -2.5895 0 -233.3372542 9.455E-9 3.081E-4 0.6641263,0.2707377,-0.934864,-0.6072328,-2.1218093,1.2311973 C01 [X(C4H10O1)] -0.5107584 0.278075 -0.4874038 @ -0.000364969 0.000190620 0.001051150 -0.000087178 -0.000023090 -0.001333680 0.000340569 0.000151898 0.000136554 0.000040562 -0.000410990 0.000205758 -0.000370598 0.000242863 -0.000073746 0.000037834 -0.000205289 -0.000015518 -0.000114476 -0.000096740 0.000108994 -0.000120109 0.000117083 -0.000084147 -0.000165966 0.000052716 -0.000084997 0.000187561 0.000073823 -0.000045530 0.000037598 0.000222040 0.000066819 0.000149469 -0.000008950 -0.000022609 -0.000039814 0.000031424 0.000311243 0.000071578 -0.000128685 -0.000012864 0.000397941 -0.000208724 -0.000207428 64.04220000000001 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2,3)/rA:15OCCCCHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000006386 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 64.04220000000001 0 1 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2,3)/rA:15OCCCCHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32150.inp" -scrdir="/scratch/" chk=000006386-Freq.chk nprocshared=8 mem=21GB #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 000006386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001346 0.000316 0.009967 0.003714 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.054412e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 196.2606114457 70 160 70 21 21 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2,3)/rA:15OCCCCHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;;;; 0.000000 1.489409 0.000000 2.477930 1.546553 0.000000 2.477429 1.546476 2.550923 0.000000 2.384714 1.538852 2.548578 2.549001 0.000000 2.780758 2.201000 1.107745 2.783642 3.515161 0.000000 3.446579 2.201487 1.105732 2.841885 2.825206 1.787719 0.000000 2.692145 2.186378 1.104307 3.507740 2.787466 1.793702 1.794368 0.000000 2.692288 2.186187 3.507744 1.104313 2.786928 3.785651 3.858823 4.345391 0.000000 2.779317 2.201199 2.785172 1.107748 3.515603 2.558221 3.174638 3.786236 1.793447 0.000000 3.445832 2.200722 2.839847 1.105709 2.825963 3.170091 2.684480 3.857577 1.794839 1.787984 0.000000 2.609764 2.178806 2.779597 3.505050 1.103723 3.793716 3.157587 2.561923 3.784592 4.354654 3.843461 0.000000 3.373844 2.189996 2.824686 2.827252 1.105053 3.841507 2.651889 3.172735 3.174878 3.844139 2.655152 1.797060 0.000000 2.612560 2.179604 3.505345 2.779322 1.103675 4.355182 3.842527 3.786318 2.560640 3.793445 3.157090 1.787992 1.796784 0.000000 0.992720 2.034246 2.651854 2.657279 3.263798 2.535573 3.682210 2.959897 2.969728 2.540125 3.685546 3.525445 4.157689 3.531189 0.000000 C4H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2,3)/rA:15OCCCCHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;;;; 4.5591713 4.5218496 4.3903195 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= 1275 NPrTT= 6240 LenC2= 1270 LenP2D= 4960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 5.32D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -233.142948176780 -233.192942371517 -0.049994194737 -233.327855875174 -0.134913503658 -233.335062674411 -0.007206799237 -233.337255455044 -0.002192780632 -233.337277025570 -0.000021570526 -233.337278283354 -0.000001257785 -233.337250041282 0.000028242072 -233.337250073616 -0.000000032334 -233.337250073507 0.000000000108 -233.337250075387 -0.000000001879 -233.337250075419 -0.000000000033 -233.337250075420 0.000000000000 -233.337250075419 0.000000000000 -233.337250075 14 2.321069484586e+02 -9.365380875134e+02 2.748332775336e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4013827. IVT= 34380 IEndB= 34380 NGot= 2818572288 MDV= 2815449054 LenX= 2815449054 LenY= 2815443713 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= 2485 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 2818572064 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4002221. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 2.14D-15 2.08D-09 XBig12= 4.13D+01 2.01D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.14D-15 2.08D-09 XBig12= 2.18D+00 3.27D-01. 45 vectors produced by pass 2 Test12= 2.14D-15 2.08D-09 XBig12= 4.07D-03 1.46D-02. 45 vectors produced by pass 3 Test12= 2.14D-15 2.08D-09 XBig12= 6.51D-07 1.37D-04. 14 vectors produced by pass 4 Test12= 2.14D-15 2.08D-09 XBig12= 2.35D-11 7.95D-07. 2 vectors produced by pass 5 Test12= 2.14D-15 2.08D-09 XBig12= 3.60D-16 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 196 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 47.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 49.522 0.019 46.767 1.203 0.007 47.681 72.954 0.045 66.223 1.030 0.001 77.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT125.600S 2017-04-14T12:47:04.000+02:00 -18.74632 -9.95612 -9.88423 -9.88408 -9.87669 -0.91372 -0.71143 -0.62043 -0.61794 -0.50436 -0.43046 -0.39533 -0.39332 -0.35748 -0.34718 -0.32868 -0.31801 -0.30062 -0.29774 -0.26402 -0.20944 0.04739 0.09436 0.11529 0.12100 0.12699 0.12955 0.16461 0.16743 0.17360 0.18019 0.20211 0.20451 0.21400 0.24017 0.27447 0.28178 0.28453 0.31262 0.32536 0.36952 0.37321 0.37820 0.40370 0.43953 0.50097 0.50269 0.67014 0.74010 0.80647 0.85458 0.89198 0.94149 0.94723 0.99982 1.04055 1.05806 1.08765 1.12059 1.13475 1.14434 1.23407 1.24443 1.28351 1.66173 22.46772 22.62342 22.63663 22.64305 41.51203 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C H H H H H H H H H H -0.458403 0.268957 -0.697735 -0.696817 -0.681714 0.200797 0.208183 0.235341 0.235300 0.200787 0.207820 0.228946 0.194054 0.228903 0.325579 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O C C C C -0.132823 0.268957 -0.053414 -0.052910 -0.029810 0.00000 5.80047860e-01 5.28295046e-03 -4.89272864e-01 4.95216058e+01 1.87399132e-02 4.67665196e+01 1.20258007e+00 6.95082148e-03 4.76809307e+01 -6.1054 -0.0003 -0.0001 0.0003 14.2093 23.2768 163.8838 233.4887 251.4567 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 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 163.7998 233.4594 251.4505 309.5369 322.7710 332.4819 401.4600 437.1036 438.0966 725.3392 869.9959 900.3070 915.8994 941.3321 1007.8434 1020.6177 1124.6115 1205.4674 1247.6728 1336.4262 1372.0489 1376.5743 1399.6589 1446.8009 1456.3702 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