Gaussian 09 GINC-KIMIK2064 CBGUSER 000114612 EM64L-G09RevD.01 29-Aug-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 88.06360000000001 0 1 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:15OCCC3C3C3C3HHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s2;s3;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26730.inp" -scrdir="/scratch/" chk=000114612.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 000114612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 R15 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 2 3 3 4 8 5 9 6 10 7 11 12 13 14 15 1.4138 1.4332 1.4836 1.4919 1.085 1.4544 1.0854 1.3374 1.0872 1.3372 1.0866 1.0844 1.0844 1.0846 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 1 1 2 2 5 2 2 6 3 3 7 4 4 12 5 5 14 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 4 8 4 8 8 5 9 5 9 9 6 10 10 7 11 11 12 13 13 14 15 15 120.9325 116.5214 117.2472 117.6346 114.3905 122.5848 115.635 118.0189 117.3915 114.0649 124.0316 117.3874 118.553 124.031 117.523 118.443 120.4816 121.4131 118.1051 120.4821 121.4556 118.0624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 8 1 1 3 3 8 8 1 1 2 2 9 9 2 2 10 10 3 3 11 11 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 5 9 5 9 6 10 6 10 6 10 7 11 7 11 7 11 12 13 12 13 14 15 14 15 1.2556 144.0024 -141.298 1.4488 175.9647 -2.0819 -115.2662 66.6872 28.4743 -149.5723 153.9678 -26.6745 85.8777 -94.7647 -58.0624 121.2953 -179.0429 1.1048 -1.0175 179.1302 179.7204 -0.3068 0.3683 -179.659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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= 1711 NPrTT= 8686 LenC2= 1683 LenP2D= 6488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 2.09D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00301 0.01721 0.02022 0.02572 0.02898 0.02923 0.02935 0.02995 0.03209 0.03790 0.12823 0.13861 0.15506 0.15886 0.15999 0.16014 0.16022 0.16025 0.16729 0.18125 0.20265 0.21848 0.23137 0.23582 0.30193 0.33739 0.34651 0.35168 0.35320 0.35378 0.35444 0.35457 0.35463 0.35479 0.36197 0.38321 0.57788 0.59035 RFO step: Lambda=-3.83466170D-08. 1 2 0.00027374 0.00000006 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.87802 2.87717 2.86785 2.80164 2.07771 2.80210 2.07786 2.56647 2.07399 2.56650 2.07381 2.06902 2.07371 2.06901 2.07365 2.03081 1.97330 2.15690 2.02526 2.01339 2.03197 1.97345 2.15677 2.02601 2.01216 2.14912 2.03870 2.09519 2.14725 2.03976 2.09602 2.12232 2.12383 2.03703 2.12299 2.12279 2.03740 0.00181 2.68268 -2.68088 -0.00001 2.42289 -0.69898 -2.63521 0.52610 0.05028 -3.07159 -2.41582 0.70672 2.64108 -0.51957 -0.04308 3.07945 3.13934 0.00182 -0.02258 3.12308 -3.13894 -0.00141 0.02230 -3.12336 -0.00007 0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00004 -0.00003 0.00002 0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00012 0.00006 -0.00007 0.00005 0.00000 -0.00011 0.00001 0.00004 0.00001 0.00008 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00012 0.00024 -0.00008 0.00021 -0.00016 0.00007 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00005 0.00009 0.00010 -0.00019 -0.00013 0.00009 0.00004 -0.00009 0.00003 0.00006 0.00016 0.00013 0.00028 0.00025 -0.00023 -0.00017 -0.00024 -0.00019 -0.00027 -0.00022 0.00000 0.00015 0.00002 0.00017 0.00005 0.00020 0.00011 0.00021 0.00005 0.00015 0.00016 -0.00005 0.00000 -0.00021 -0.00020 0.00015 0.00001 0.00008 0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00007 0.00020 -0.00001 0.00007 -0.00014 0.00006 -0.00018 0.00017 0.00000 -0.00003 0.00002 -0.00001 -0.00002 -0.00005 0.00010 -0.00005 0.00002 -0.00002 0.00000 -0.00005 0.00001 0.00004 -0.00002 0.00028 0.00019 0.00050 0.00019 0.00035 0.00027 0.00044 0.00011 0.00028 0.00013 0.00002 0.00019 0.00007 -0.00013 -0.00024 0.00009 -0.00015 -0.00008 -0.00032 -0.00027 0.00025 -0.00015 0.00037 -0.00032 0.00021 -0.00005 0.00013 0.00002 -0.00013 0.00001 0.00001 -0.00001 0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00019 0.00044 -0.00009 0.00029 -0.00030 0.00014 -0.00019 0.00016 0.00001 -0.00005 0.00002 0.00004 -0.00007 0.00004 0.00021 -0.00024 -0.00011 0.00007 0.00004 -0.00013 0.00004 0.00010 0.00014 0.00041 0.00047 0.00075 -0.00004 0.00018 0.00003 0.00025 -0.00016 0.00006 0.00013 0.00016 0.00021 0.00024 -0.00008 -0.00004 0.00020 0.00006 -0.00003 -0.00017 -0.00011 0.00020 -0.00015 0.00016 2.87770 2.87738 2.86779 2.80177 2.07772 2.80198 2.07787 2.56648 2.07398 2.56654 2.07381 2.06905 2.07368 2.06901 2.07364 2.03062 1.97374 2.15681 2.02554 2.01309 2.03210 1.97325 2.15693 2.02601 2.01211 2.14915 2.03874 2.09512 2.14728 2.03997 2.09578 2.12221 2.12390 2.03707 2.12285 2.12282 2.03750 0.00194 2.68309 -2.68041 0.00074 2.42285 -0.69880 -2.63518 0.52635 0.05012 -3.07153 -2.41569 0.70688 2.64129 -0.51932 -0.04316 3.07941 3.13954 0.00187 -0.02261 3.12291 -3.13904 -0.00121 0.02215 -3.12320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000017 0.001092 0.000274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.599210e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 2 3 3 4 8 5 9 6 10 7 11 12 13 14 15 1.523 1.5225 1.5176 1.4826 1.0995 1.4828 1.0996 1.3581 1.0975 1.3581 1.0974 1.0949 1.0974 1.0949 1.0973 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 1 1 3 3 4 1 1 2 2 5 2 2 6 3 3 7 4 4 12 5 5 14 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 4 8 4 8 8 5 9 5 9 9 6 10 10 7 11 11 12 13 13 14 15 15 116.357 113.0618 123.5813 116.0386 115.3589 116.4231 113.0701 123.5737 116.0817 115.2882 123.1357 116.8092 120.0455 123.0283 116.8697 120.093 121.6001 121.6864 116.7131 121.6383 121.6267 116.7346 -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 4 4 8 8 1 1 3 3 8 8 1 1 2 2 9 9 2 2 10 10 3 3 11 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 5 9 5 9 6 10 6 10 6 10 7 11 7 11 7 11 12 13 12 13 14 15 14 0.1035 153.7061 -153.6029 -0.0003 138.8213 -40.0488 -150.9866 30.1433 2.8809 -175.9893 -138.4163 40.4919 151.3226 -29.7691 -2.4686 176.4397 179.871 0.1041 -1.294 178.9391 -179.8477 -0.0809 1.2778 -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 88.06360000000001 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:15OCCC3C3C3C3HHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s2;s3;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 1.413835 0.000000 1.433239 1.483572 0.000000 2.528503 1.491934 2.540388 0.000000 2.532716 2.518626 1.454398 2.850307 0.000000 3.766281 2.499575 3.569350 1.337403 3.774280 0.000000 3.733649 3.338116 2.465839 3.394233 1.337242 3.901325 0.000000 2.132201 1.085046 2.207172 2.177197 3.410010 2.739960 4.053322 0.000000 2.139701 2.204711 1.085400 3.444391 2.140276 4.298514 2.836603 2.486329 0.000000 2.730305 2.213597 2.966369 1.087159 2.962810 2.088175 3.642015 3.083435 4.008662 0.000000 2.784108 3.145494 2.180921 3.310888 1.086562 4.367444 2.086364 4.153351 2.942534 3.055027 0.000000 4.633465 3.481955 4.477520 2.106121 4.441768 1.084353 4.452128 3.801988 5.277683 2.407231 4.888756 0.000000 4.154869 2.755259 3.813099 2.115779 4.208096 1.084446 4.188483 2.598183 4.300874 3.066454 4.984244 1.860047 0.000000 4.611578 4.297988 3.446258 4.126732 2.106151 4.555774 1.084555 5.078040 3.855328 4.171064 2.405013 4.899334 4.943204 0.000000 4.094266 3.420257 2.731574 3.565374 2.116199 3.791346 1.084603 3.870275 2.828908 4.089210 3.065402 4.424966 3.795717 1.859939 0.000000 3.3992430 2.5130640 1.6251769 -9.89687 -9.89596 -1.02636 -0.72729 -0.71315 -0.61103 -0.59118 -0.53461 -0.49086 -0.46002 -0.43904 -0.42570 -0.38982 -0.37527 -0.35217 -0.33653 -0.31068 -0.30104 -0.23567 -0.23186 -0.22076 -0.03649 -0.03412 0.05809 0.08096 0.11241 0.12139 0.12707 0.13976 0.15289 0.15696 0.17517 0.18796 0.21885 0.22755 0.24194 0.26415 0.27422 0.28416 0.29202 0.32028 0.32969 0.34742 0.35361 0.36106 0.37754 0.39096 0.41447 0.42306 0.42836 0.47774 0.52649 0.53190 0.56968 0.58387 0.60266 0.65025 0.68435 0.77913 0.81506 0.87790 0.88473 0.90675 0.93720 0.99399 1.02322 1.10307 1.15466 1.18502 1.19413 1.30913 1.34576 1.38829 1.66955 22.31161 22.45623 22.52017 22.61446 22.67850 22.71029 41.51405 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 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 -18.78302 -9.95809 -9.95578 -9.90953 -9.90823 -9.89687 -9.89596 -1.02636 -0.72729 -0.71315 -0.61103 -0.59118 -0.53461 -0.49086 -0.46002 -0.43904 -0.42570 -0.38982 -0.37527 -0.35217 -0.33653 -0.31068 -0.30104 -0.23567 -0.23186 -0.22076 -0.03649 -0.03412 0.05809 0.08096 0.11241 0.12139 0.12707 0.13976 0.15289 0.15696 0.17517 0.18796 0.21885 0.22755 0.24194 0.26415 0.27422 0.28416 0.29202 0.32028 0.32969 0.34742 0.35361 0.36106 0.37754 0.39096 0.41447 0.42306 0.42836 0.47774 0.52649 0.53190 0.56968 0.58387 0.60266 0.65025 0.68435 0.77913 0.81506 0.87790 0.88473 0.90675 0.93720 0.99399 1.02322 1.10307 1.15466 1.18502 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-2.56349 -1.74202 -1.29420 -2.08996 0.16758 -0.01324 0.04779 -0.04469 0.02996 0.03261 0.05535 0.01706 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13258 0.85903 0.97118 0.94024 1.00967 1.09750 1.26872 0.24077 0.31832 0.41977 1.17428 0.81407 0.76853 0.51069 0.88302 0.82681 0.91265 0.06345 0.08455 0.14333 1.17425 0.81409 0.76684 0.49266 0.89479 0.82619 0.91478 0.05382 0.08213 0.13852 1.17446 0.81411 0.76713 0.43592 0.81768 0.84629 0.93305 0.12555 0.05910 0.05710 1.17440 0.81408 0.76300 0.44149 0.78742 0.91068 0.92014 0.19342 0.00393 0.10329 1.17440 0.81430 0.75395 0.58029 0.82432 0.87140 0.93817 0.21775 0.19399 0.21730 1.17441 0.81430 0.75470 0.57232 0.79152 0.91771 0.92062 0.25671 0.12255 0.22806 0.52144 0.23705 0.52008 0.21796 0.51696 0.24659 0.51696 0.23720 0.51666 0.25894 0.51780 0.26087 0.51680 0.25800 0.51740 0.26106 -0.0001 1.8625 -1.0009 2.1145 -42.0028 -46.0635 -38.0617 0.3704 -0.8901 2.3002 0.0399 -4.0208 3.9809 0.3704 -0.8901 2.3002 -0.3498 3.5925 1.1442 -0.6201 0.6402 2.5394 -0.0291 -2.5919 -2.5395 -0.4489 -601.1870 -396.1911 -95.3695 13.8433 -6.3353 -8.6927 4.3965 0.4321 -1.7978 -136.4887 -98.6802 -75.9128 6.8362 0.9721 1.2455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:15OCCC3C3C3C3HHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s2;s3;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 1.522983 0.000000 1.522534 1.517600 0.000000 2.553887 1.482563 2.643875 0.000000 2.554623 2.643996 1.482809 3.157642 0.000000 3.729371 2.498745 3.846681 1.358118 4.431528 0.000000 3.727142 3.846996 2.497713 4.433894 1.358135 5.638523 0.000000 2.200045 1.099476 2.230892 2.191596 3.555622 2.700192 4.613410 0.000000 2.199807 2.231460 1.099554 3.556176 2.191047 4.614092 2.697026 2.483666 0.000000 2.795968 2.206866 2.889879 1.097510 2.906757 2.131106 4.182276 3.143754 3.947207 0.000000 2.800583 2.889564 2.207703 2.904216 1.097412 4.176227 2.131541 3.946212 3.143974 2.292053 0.000000 4.618889 3.499441 4.750718 2.145125 5.106643 1.094880 6.291003 3.792440 5.592642 2.481484 4.660916 0.000000 4.087249 2.762122 4.194372 2.148101 5.033971 1.097358 6.183132 2.503252 4.751164 3.117515 4.974394 1.866316 0.000000 4.618421 4.751778 3.499047 5.110035 2.145526 6.291168 1.094872 5.592436 3.789445 4.669034 2.482852 6.806572 6.940989 0.000000 4.080975 4.193288 2.759103 5.036101 2.147475 6.184027 1.097327 4.749081 2.497365 4.979848 3.117350 6.942441 6.567770 1.866500 0.000000 5.3524622 1.5141092 1.2921413 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= 86 86 86 86 86 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 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 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 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= 1711 NPrTT= 8686 LenC2= 1669 LenP2D= 6300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 2.49D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -308.006155808035 -308.053020312173 -0.046864504138 -308.120143158169 -0.067122845996 -308.123960742658 -0.003817584489 -308.128598527561 -0.004637784904 -308.128741327942 -0.000142800381 -308.128753071400 -0.000011743458 -308.128753985666 -0.000000914266 -308.128799022141 -0.000045036476 -308.128799031516 -0.000000009375 -308.128799064960 -0.000000033444 -308.128799077595 -0.000000012635 -308.128799078000 -0.000000000404 -308.128799078008 -0.000000000009 -308.128799078015 -0.000000000006 -308.128799078 15 3.071956129139e+02 -1.281170392366e+03 3.842821320350e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948494. IVT= 41800 IEndB= 41800 NGot= 402653184 MDV= 395611974 LenX= 395611974 LenY= 395604137 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.58720281e-05 7.32782199e-01 -3.93799597e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.008929677 -0.052823601 0.043555110 0.040330477 0.038922618 -0.021277766 -0.021623984 0.016230227 -0.032084003 -0.000828253 -0.019241260 0.007545837 -0.013926720 -0.002592644 0.023704338 0.008013996 0.007085741 -0.005544834 -0.004012627 0.010834075 -0.005256014 0.004632533 -0.005260698 -0.007709958 -0.003027087 -0.006569719 -0.008175875 -0.004887708 -0.001892281 0.007735746 -0.000958073 -0.003111404 0.009058332 0.003285162 0.006280858 0.001924776 0.003343753 0.001913229 -0.008209733 -0.003160855 0.006049577 0.001973540 0.001749063 0.004175284 -0.007239495 0.052823601 0.016523229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -308.150838426993 -308.150874101868 -0.000035674874 -308.150874060489 0.000000041378 -308.150874226159 -0.000000165669 -308.150874254365 -0.000000028206 -308.150874256848 -0.000000002483 -308.150874256876 -0.000000000029 -308.150874256937 -0.000000000061 -308.150874256934 0.000000000004 -308.150874257 9 3.065982790524e+02 -1.256454633807e+03 3.723360147395e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 402653184 MDV= 395611974 LenX= 395611974 LenY= 395604137 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 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 -18.774449 -9.962735 -9.962636 -9.919263 -9.919237 -9.908127 -9.908116 -0.958552 -0.719405 -0.716642 -0.615874 -0.584730 -0.535913 -0.493454 -0.455996 -0.431259 -0.406175 -0.376867 -0.375233 -0.339753 -0.336139 -0.315545 -0.312318 -0.247368 -0.231341 -0.212621 -0.052617 -0.048135 0.057240 0.076804 0.089284 0.098932 0.105809 0.128340 0.138819 0.152298 0.157426 0.175056 0.218446 0.221973 0.264468 0.273715 0.277021 0.277241 0.295129 0.312780 0.328655 0.335345 0.344373 0.360491 0.363510 0.369787 0.393866 0.413437 0.438172 0.459071 0.506449 0.527366 0.540560 0.572158 0.615070 0.622719 0.688529 0.784585 0.810075 0.861489 0.901758 0.912977 0.935915 0.980290 1.000080 1.137426 1.140580 1.178409 1.215323 1.288291 1.333598 1.446056 1.582399 22.302119 22.434726 22.516615 22.620877 22.675041 22.686546 41.476603 29.118556 15.958513 15.955819 15.955715 15.956787 15.956300 15.957247 2.293464 1.659494 1.562565 1.923301 1.549374 1.265673 1.267189 1.351520 1.143048 1.241180 1.233397 1.441158 1.121058 1.753714 1.478655 1.196153 1.256036 1.713298 1.989923 1.549501 1.541310 1.989194 1.936731 1.170179 1.182339 1.086020 1.320352 1.292959 1.048751 1.380196 1.291160 1.213723 1.032066 1.298648 1.287821 1.281279 1.567567 1.322813 1.411119 1.605238 1.338031 1.643039 1.704118 2.153763 1.506072 1.651773 1.771388 2.492694 1.655221 1.928172 2.013259 1.868411 1.480339 2.735272 2.522118 2.543422 2.679787 2.716944 3.115918 2.849411 2.990058 2.904914 2.968058 2.807637 2.629556 2.494751 2.603549 2.593655 2.834763 2.767005 2.834455 5.153951 57.408771 57.395519 57.403207 57.389395 57.396699 57.390175 105.850156 3.065982790524D+02 PT488.500S 2017-08-29T06:55:52.000+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 C C H H H H H H H H -0.257771 -0.181368 -0.158061 -0.030401 -0.111857 -0.585873 -0.552893 0.241509 0.261954 0.236450 0.245848 0.224396 0.221332 0.225197 0.221538 0.00000 -9.90813 -9.90812 -0.95855 -0.71941 -0.71664 -0.61587 -0.58473 -0.53591 -0.49345 -0.45600 -0.43126 -0.40618 -0.37687 -0.37523 -0.33975 -0.33614 -0.31554 -0.31232 -0.24737 -0.23134 -0.21262 -0.05262 -0.04813 0.05724 0.07680 0.08928 0.09893 0.10581 0.12834 0.13882 0.15230 0.15743 0.17506 0.21845 0.22197 0.26447 0.27372 0.27702 0.27724 0.29513 0.31278 0.32865 0.33535 0.34437 0.36049 0.36351 0.36979 0.39387 0.41344 0.43817 0.45907 0.50645 0.52737 0.54056 0.57216 0.61507 0.62272 0.68853 0.78458 0.81007 0.86149 0.90176 0.91298 0.93592 0.98029 1.00008 1.13743 1.14058 1.17841 1.21532 1.28829 1.33360 1.44606 1.58240 22.30212 22.43473 22.51662 22.62088 22.67504 22.68655 41.47660 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 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 -18.77445 -9.96274 -9.96264 -9.91926 -9.91924 -9.90813 -9.90812 -0.95855 -0.71941 -0.71664 -0.61587 -0.58473 -0.53591 -0.49345 -0.45600 -0.43126 -0.40618 -0.37687 -0.37523 -0.33975 -0.33614 -0.31554 -0.31232 -0.24737 -0.23134 -0.21262 -0.05262 -0.04813 0.05724 0.07680 0.08928 0.09893 0.10581 0.12834 0.13882 0.15230 0.15743 0.17506 0.21845 0.22197 0.26447 0.27372 0.27702 0.27724 0.29513 0.31278 0.32865 0.33535 0.34437 0.36049 0.36351 0.36979 0.39387 0.41344 0.43817 0.45907 0.50645 0.52737 0.54056 0.57216 0.61507 0.62272 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-0.68440 -0.39111 0.00928 0.12074 -0.62636 -1.31487 0.28472 -2.22394 -1.23707 -1.85202 0.31939 1.78588 0.08005 -0.07394 -0.01679 -0.04422 0.05058 0.05630 0.06818 -0.00042 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13279 0.85890 0.98040 0.97530 1.00703 1.03425 1.24763 0.27610 0.34278 0.45048 1.17443 0.81401 0.76366 0.57088 0.86934 0.79754 0.89910 0.02273 0.10041 0.12912 1.17443 0.81401 0.76366 0.57084 0.88890 0.77875 0.89828 0.04341 0.07730 0.13131 1.17447 0.81417 0.76815 0.42587 0.91280 0.78537 0.89108 -0.01138 0.16528 0.08627 1.17447 0.81417 0.76816 0.42589 0.88951 0.80612 0.89356 0.03533 0.11837 0.08643 1.17446 0.81428 0.75611 0.59897 0.91158 0.79331 0.89925 0.12983 0.26435 0.23268 1.17446 0.81428 0.75619 0.59888 0.88030 0.82353 0.90023 0.15181 0.24563 0.22924 0.51514 0.26025 0.51514 0.26061 0.51408 0.26661 0.51413 0.26663 0.51211 0.26727 0.51196 0.27168 0.51210 0.26722 0.51199 0.27185 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C H H H H H H H H -0.305658 -0.141225 -0.140889 -0.012076 -0.012016 -0.574804 -0.574552 0.224604 0.224252 0.219304 0.219242 0.220615 0.216358 0.220680 0.216167 0.00000 9.80856081e-02 8.34542846e-01 -4.23292340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2493 2.1212 -1.0759 2.3915 -37.1571 -47.8269 -38.6060 -1.2405 0.4896 4.2087 4.0395 -6.6302 2.5907 -1.2405 0.4896 4.2087 1.6188 -16.6822 3.2431 -2.8863 4.1976 -4.6410 -0.8026 -5.8960 4.1801 1.1182 -876.6267 -261.8921 -101.9324 35.1159 -3.2821 32.3512 -10.2540 -7.3683 -10.1487 -185.0042 -159.2884 -55.9849 9.8595 -5.5786 11.9494 0 -308.1508743 5.216E-9 3.373E-5 3.0032851,-4.9294098,1.9261247,-0.9222596,0.3640361,3.1290312 C01 [X(C6H8O1)] 0.0980856 0.8345428 -0.4232923 @ 0.000069368 0.000028412 -0.000004335 -0.000114452 -0.000124639 -0.000022192 -0.000005954 0.000082294 0.000035014 0.000002339 0.000009698 0.000023655 0.000027153 -0.000036073 -0.000029472 0.000007423 -0.000009784 -0.000019186 -0.000017305 0.000022599 -0.000014318 0.000038763 0.000028710 0.000001674 -0.000005845 -0.000011401 -0.000000939 0.000005817 0.000001862 -0.000000334 -0.000015999 0.000013326 0.000008209 0.000001097 0.000001305 0.000009845 0.000001293 -0.000003436 0.000005249 0.000007378 0.000001509 0.000007448 -0.000001075 -0.000004379 -0.000000317 88.06360000000001 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:15OCCC3C3C3C3HHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s2;s3;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000114612 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H8O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 88.06360000000001 0 1 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:15OCCC3C3C3C3HHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s2;s3;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24874.inp" -scrdir="/scratch/" chk=000114612-Freq.chk nprocshared=12 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 000114612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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| 0.000133 0.000048 0.019133 0.005288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.006354e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 269.3694886384 86 200 86 26 26 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 88.06360000000001 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:15OCCC3C3C3C3HHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s2;s3;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 1.522983 0.000000 1.522533 1.517600 0.000000 2.553887 1.482563 2.643875 0.000000 2.554623 2.643996 1.482810 3.157643 0.000000 3.729371 2.498745 3.846681 1.358117 4.431528 0.000000 3.727141 3.846995 2.497713 4.433893 1.358134 5.638523 0.000000 2.200045 1.099477 2.230892 2.191596 3.555623 2.700192 4.613410 0.000000 2.199806 2.231460 1.099554 3.556177 2.191047 4.614092 2.697026 2.483667 0.000000 2.795968 2.206865 2.889879 1.097510 2.906758 2.131105 4.182276 3.143754 3.947208 0.000000 2.800582 2.889564 2.207703 2.904217 1.097412 4.176227 2.131540 3.946213 3.143974 2.292054 0.000000 4.618890 3.499441 4.750718 2.145125 5.106643 1.094880 6.291002 3.792440 5.592643 2.481485 4.660917 0.000000 4.087249 2.762122 4.194372 2.148101 5.033971 1.097358 6.183132 2.503252 4.751165 3.117515 4.974395 1.866316 0.000000 4.618421 4.751778 3.499047 5.110035 2.145526 6.291168 1.094872 5.592436 3.789445 4.669034 2.482852 6.806571 6.940988 0.000000 4.080975 4.193289 2.759103 5.036101 2.147475 6.184027 1.097328 4.749081 2.497366 4.979849 3.117349 6.942441 6.567770 1.866500 0.000000 C6H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:15OCCC3C3C3C3HHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s2;s3;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 5.3524639 1.5141093 1.2921414 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= 1711 NPrTT= 8686 LenC2= 1669 LenP2D= 6300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 2.49D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -308.040974323626 -308.079722572910 -0.038748249284 -308.136693958253 -0.056971385343 -308.031382242868 0.105311715385 -308.138892128637 -0.107509885768 -308.150685297552 -0.011793168915 -308.150861730921 -0.000176433369 -308.150866093175 -0.000004362254 -308.150888067473 -0.000021974298 -308.150888076673 -0.000000009200 -308.150888076369 0.000000000303 -308.150888091704 -0.000000015335 -308.150888091832 -0.000000000128 -308.150888091887 -0.000000000055 -308.150888091888 -0.000000000001 -308.150888092 15 3.065982254630e+02 -1.256454638748e+03 3.723360365543e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7949103. IVT= 42460 IEndB= 42460 NGot= 2818572288 MDV= 2811530418 LenX= 2811530418 LenY= 2811522581 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= 3741 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= 2818572048 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7938741. 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= 3741 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= 3.25D-15 2.08D-09 XBig12= 2.12D+02 8.52D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.25D-15 2.08D-09 XBig12= 3.22D+01 1.17D+00. 45 vectors produced by pass 2 Test12= 3.25D-15 2.08D-09 XBig12= 1.66D-01 6.65D-02. 45 vectors produced by pass 3 Test12= 3.25D-15 2.08D-09 XBig12= 3.97D-05 1.23D-03. 22 vectors produced by pass 4 Test12= 3.25D-15 2.08D-09 XBig12= 2.88D-09 7.91D-06. 3 vectors produced by pass 5 Test12= 3.25D-15 2.08D-09 XBig12= 3.52D-14 3.68D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 205 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.200 -0.051 53.513 0.017 4.477 46.290 193.752 -0.144 93.821 0.045 -3.722 81.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT175.100S 2017-08-29T06:56:50.000+02:00 -18.77445 -9.96274 -9.96264 -9.91926 -9.91924 -9.90813 -9.90812 -0.95855 -0.71941 -0.71664 -0.61587 -0.58473 -0.53591 -0.49345 -0.45600 -0.43126 -0.40617 -0.37687 -0.37523 -0.33975 -0.33614 -0.31555 -0.31232 -0.24737 -0.23134 -0.21262 -0.05262 -0.04813 0.05724 0.07681 0.08928 0.09892 0.10581 0.12834 0.13882 0.15229 0.15743 0.17506 0.21844 0.22197 0.26447 0.27374 0.27701 0.27724 0.29514 0.31278 0.32867 0.33536 0.34438 0.36052 0.36350 0.36979 0.39386 0.41344 0.43818 0.45907 0.50646 0.52737 0.54056 0.57213 0.61507 0.62272 0.68853 0.78457 0.81004 0.86149 0.90176 0.91298 0.93592 0.98028 1.00009 1.13743 1.14058 1.17842 1.21533 1.28830 1.33360 1.44607 1.58239 22.30211 22.43472 22.51661 22.62087 22.67504 22.68654 41.47660 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 C C H H H H H H H H -0.305646 -0.141341 -0.140912 -0.011953 -0.012001 -0.574815 -0.574553 0.224625 0.224254 0.219267 0.219246 0.220619 0.216350 0.220692 0.216167 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O C C C C C C -0.305646 0.083285 0.083342 0.207315 0.207245 -0.137846 -0.137694 0.00000 2.45018921e-04 -6.88729770e-01 6.41142738e-01 1.09200160e+02 -5.11026375e-02 5.35131118e+01 1.70400728e-02 4.47658678e+00 4.62900943e+01 -0.0006 -0.0006 0.0003 7.4917 16.6402 22.1826 75.7300 112.0762 182.4821 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 75.6390 112.0669 182.4597 253.8751 318.6544 335.1768 419.2255 490.2876 641.1269 707.0824 737.9098 757.5929 881.8132 929.9194 949.5758 949.9488 983.8790 990.5829 1023.7631 1054.5524 1145.8965 1187.8630 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