Gaussian 09 GINC-KIMIK2022 CBGUSER 000102730 EM64L-G09RevD.01 26-Jul-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 88.06360000000001 0 1 AuxInfo=1/0/N:7,6,5,3,4,2,1/CRV:1.3,5.3/rA:19OCCC3CCC3HHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s2;s3;s3;s5;s5;s5;s6;s6;s6;s1;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14813.inp" -scrdir="/scratch/" chk=000102730.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 000102730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 2 17 3 5 8 4 9 10 6 7 11 12 13 14 15 16 18 19 1.426 0.972 1.5347 1.5233 1.0955 1.5131 1.0972 1.0984 1.5018 1.3424 1.0942 1.0956 1.0957 1.0941 1.0947 1.0954 1.085 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 1 1 1 3 3 5 2 2 2 4 4 9 3 3 6 2 2 2 11 11 12 4 4 4 14 14 15 4 4 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 17 3 5 8 5 8 8 4 9 10 9 10 10 6 7 7 11 12 13 12 13 13 14 15 16 15 16 16 18 19 19 107.8083 109.9701 107.3145 108.2545 110.8817 111.3888 108.9063 113.5418 109.7573 108.8377 108.6976 109.2811 106.4852 117.1007 121.5246 121.3504 111.3074 110.355 111.1078 108.558 108.7535 106.6083 110.7639 110.3188 111.9969 108.6544 107.4989 107.4697 121.4284 121.3764 117.1951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 17 17 17 1 1 1 5 5 5 8 8 8 1 1 1 3 3 3 8 8 8 2 2 9 9 10 10 3 3 3 7 7 7 3 3 6 6 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 3 5 8 4 9 10 4 9 10 4 9 10 11 12 13 11 12 13 11 12 13 6 7 6 7 6 7 14 15 16 14 15 16 18 19 18 19 68.1333 -171.1678 -53.7671 -60.0444 178.0826 61.9073 -178.5697 59.5573 -56.618 59.9724 -61.9006 -178.0759 179.2986 58.6967 -59.3379 -60.581 178.8171 60.7825 62.3244 -58.2775 -176.3121 -64.1644 117.6059 58.2963 -119.9334 174.1308 -4.0989 66.9518 -53.3906 -173.0495 -114.8152 124.8423 5.1834 -1.0206 179.15 -179.1752 0.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 114 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2173 LenP2D= 8058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.23D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00276 0.00425 0.00613 0.00941 0.01380 0.02919 0.03196 0.04172 0.04545 0.05107 0.05520 0.05635 0.05808 0.07025 0.07249 0.07620 0.09179 0.12777 0.14983 0.15986 0.15995 0.16006 0.16009 0.16075 0.16088 0.16173 0.16628 0.17685 0.18896 0.22215 0.24796 0.25036 0.29278 0.30425 0.31293 0.32490 0.33879 0.34045 0.34109 0.34187 0.34210 0.34285 0.34323 0.34404 0.35060 0.35444 0.36079 0.47123 0.52528 0.57621 RFO step: Lambda=-2.75157773D-07. 1 2 3 0.00258444 0.00000518 0.00000000 0.00000474 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2.78040 1.88013 2.94755 2.89438 2.10513 2.87821 2.09446 2.09043 2.86977 2.57632 2.08863 2.08513 2.08714 2.09330 2.09346 2.08478 2.07259 2.07206 1.88562 1.92914 1.85515 1.90958 1.96236 1.89763 1.90930 1.95488 1.89148 1.87747 1.92663 1.92599 1.88525 2.03335 2.11672 2.13236 1.93366 1.91948 1.92533 1.89686 1.90092 1.88667 1.94357 1.92803 1.95460 1.85953 1.88772 1.88683 2.12122 2.12283 2.03855 0.78219 2.91635 -1.30697 -1.08221 3.07137 1.03712 3.13097 1.00137 -1.03288 1.01413 -1.11548 3.13346 3.07033 0.97294 -1.10655 -1.09989 3.08590 1.00642 1.01027 -1.08712 3.11658 -1.40401 1.69675 0.70537 -2.47706 2.78801 -0.39442 0.92949 -1.13321 3.04574 -2.17087 2.04962 -0.05462 0.07972 -3.09971 -3.10505 -0.00130 0.00033 0.00001 -0.00002 -0.00007 -0.00008 -0.00004 -0.00005 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00003 -0.00006 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00022 0.00013 0.00009 -0.00003 0.00013 -0.00007 0.00007 0.00003 0.00012 -0.00002 0.00005 -0.00005 0.00001 0.00004 0.00011 0.00000 0.00004 0.00004 -0.00035 -0.00041 -0.00025 0.00010 0.00036 -0.00015 0.00033 -0.00027 0.00008 -0.00028 0.00014 0.00007 0.00027 0.00001 0.00013 -0.00012 -0.00009 -0.00012 -0.00017 0.00013 -0.00002 0.00028 0.00004 -0.00008 -0.00006 -0.00022 0.00020 0.00011 -0.00008 0.00006 0.00002 0.00108 0.00114 0.00145 -0.00125 -0.00131 -0.00152 -0.00090 -0.00096 -0.00117 -0.00146 -0.00152 -0.00173 0.00117 0.00114 0.00097 0.00072 0.00069 0.00053 0.00101 0.00098 0.00082 -0.00139 -0.00086 -0.00137 -0.00084 -0.00090 -0.00038 -0.00249 -0.00219 -0.00224 -0.00303 -0.00273 -0.00278 -0.00031 -0.00039 0.00025 0.00017 0.00052 -0.00006 -0.00002 -0.00012 -0.00023 -0.00007 -0.00012 -0.00008 -0.00004 -0.00003 -0.00006 -0.00002 -0.00008 -0.00006 -0.00009 -0.00007 -0.00006 -0.00007 -0.00017 0.00011 -0.00023 -0.00023 0.00002 0.00025 0.00006 0.00002 -0.00002 0.00008 -0.00020 0.00021 -0.00010 -0.00002 0.00006 -0.00007 0.00016 0.00015 -0.00010 -0.00002 -0.00007 -0.00013 0.00007 -0.00015 0.00004 0.00011 0.00002 -0.00008 0.00005 -0.00001 -0.00001 0.00288 0.00283 0.00265 -0.00129 -0.00104 -0.00096 -0.00109 -0.00084 -0.00076 -0.00134 -0.00110 -0.00101 0.00110 0.00092 0.00105 0.00110 0.00092 0.00105 0.00147 0.00129 0.00142 0.00036 -0.00045 0.00021 -0.00060 0.00010 -0.00071 -0.00252 -0.00260 -0.00242 -0.00171 -0.00179 -0.00161 0.00028 0.00124 -0.00057 0.00039 0.00073 0.00007 0.00007 -0.00015 -0.00010 -0.00013 -0.00005 -0.00005 0.00008 -0.00005 -0.00001 -0.00007 -0.00006 -0.00002 0.00002 -0.00006 -0.00002 -0.00003 -0.00052 -0.00029 -0.00048 -0.00012 0.00039 0.00010 0.00039 -0.00025 0.00006 -0.00020 -0.00006 0.00028 0.00017 -0.00001 0.00019 -0.00018 0.00007 0.00003 -0.00027 0.00011 -0.00009 0.00015 0.00011 -0.00023 -0.00002 -0.00011 0.00023 0.00003 -0.00004 0.00005 0.00001 0.00397 0.00397 0.00410 -0.00254 -0.00235 -0.00248 -0.00199 -0.00180 -0.00193 -0.00280 -0.00261 -0.00274 0.00227 0.00206 0.00202 0.00182 0.00161 0.00158 0.00248 0.00227 0.00223 -0.00103 -0.00131 -0.00116 -0.00144 -0.00080 -0.00108 -0.00502 -0.00480 -0.00466 -0.00474 -0.00452 -0.00439 -0.00002 0.00085 -0.00031 0.00055 2.78113 1.88020 2.94763 2.89423 2.10504 2.87808 2.09442 2.09038 2.86986 2.57627 2.08862 2.08506 2.08708 2.09328 2.09349 2.08472 2.07258 2.07203 1.88510 1.92885 1.85467 1.90946 1.96275 1.89774 1.90969 1.95463 1.89155 1.87727 1.92658 1.92627 1.88542 2.03333 2.11691 2.13218 1.93373 1.91952 1.92505 1.89697 1.90084 1.88682 1.94368 1.92780 1.95458 1.85942 1.88795 1.88686 2.12118 2.12289 2.03856 0.78615 2.92032 -1.30287 -1.08475 3.06902 1.03464 3.12899 0.99957 -1.03481 1.01133 -1.11809 3.13071 3.07259 0.97500 -1.10453 -1.09807 3.08751 1.00799 1.01274 -1.08485 3.11881 -1.40504 1.69543 0.70421 -2.47850 2.78721 -0.39550 0.92448 -1.13800 3.04108 -2.17561 2.04510 -0.05901 0.07969 -3.09887 -3.10537 -0.00074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000325 0.000041 0.008892 0.002585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.411561e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 2 17 3 5 8 4 9 10 6 7 11 12 13 14 15 16 18 19 1.4713 0.9949 1.5598 1.5316 1.114 1.5231 1.1083 1.1062 1.5186 1.3633 1.1053 1.1034 1.1045 1.1077 1.1078 1.1032 1.0968 1.0965 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 1 1 1 3 3 5 2 2 2 4 4 9 3 3 6 2 2 2 11 11 12 4 4 4 14 14 15 4 4 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 17 3 5 8 5 8 8 4 9 10 9 10 10 6 7 7 11 12 13 12 13 13 14 15 16 15 16 16 18 19 19 108.038 110.5315 106.2923 109.4111 112.4352 108.7265 109.3946 112.0062 108.3741 107.571 110.388 110.351 108.0167 116.5022 121.2794 122.1752 110.7906 109.9783 110.3131 108.6819 108.915 108.0984 111.3586 110.4678 111.9904 106.5435 108.1584 108.1074 121.5369 121.6294 116.8004 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 17 17 17 1 1 1 5 5 5 8 8 8 1 1 1 3 3 3 8 8 8 2 2 9 9 10 10 3 3 3 7 7 7 3 3 6 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 3 5 8 4 9 10 4 9 10 4 9 10 11 12 13 11 12 13 11 12 13 6 7 6 7 6 7 14 15 16 14 15 16 18 19 18 44.8159 167.0944 -74.8839 -62.0061 175.9764 59.4225 179.3915 57.374 -59.1799 58.1053 -63.9122 179.5339 175.9168 55.7453 -63.4005 -63.0193 176.8092 57.6634 57.8842 -62.2874 178.5668 -80.444 97.2163 40.4145 -141.9252 159.7412 -22.5985 53.2561 -64.9279 174.5082 -124.3815 117.4345 -3.1294 4.5673 -177.6004 -177.9065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,6,5,3,4,2,1/CRV:1.3,5.3/rA:19OCCC3CCC3HHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s2;s3;s3;s5;s5;s5;s6;s6;s6;s1;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.426048 0.000000 2.425656 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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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13230 0.85951 0.94363 0.90257 1.16255 1.13006 1.17245 0.37458 0.37862 0.37371 1.17440 0.81417 0.74799 0.50585 0.90598 0.79405 0.86325 0.08100 0.04405 0.12177 1.17425 0.81411 0.72763 0.65732 0.86799 0.93693 0.88825 0.07196 0.26659 0.13118 1.17447 0.81407 0.76004 0.33044 0.88121 0.88286 0.79374 -0.10472 -0.07505 0.03754 1.17421 0.81428 0.72836 0.67528 0.88200 0.92963 0.91902 0.15090 0.22777 0.20891 1.17417 0.81429 0.72640 0.71554 0.92718 0.90727 0.91298 0.23171 0.19957 0.20543 1.17440 0.81418 0.75029 0.60821 0.90746 0.90156 0.82826 0.24805 0.19877 0.31466 0.52679 0.27373 0.51428 0.28583 0.51396 0.26023 0.51361 0.28278 0.51271 0.25132 0.51193 0.25876 0.51542 0.26016 0.51270 0.25895 0.51334 0.25324 0.49823 0.15765 0.51838 0.24674 0.51908 0.25610 -1.1251 1.7439 -0.0515 2.0760 -46.4230 -45.3860 -43.5548 2.8548 3.6610 -1.3779 -1.3017 -0.2647 1.5665 2.8548 3.6610 -1.3779 -6.4352 -2.6131 -5.6523 -4.8928 2.2429 -0.7928 0.1389 -3.0483 3.9477 -2.5624 -831.3373 -233.3344 -183.9987 5.3442 4.2099 0.5029 6.4439 -10.0151 9.3977 -185.0363 -185.1915 -65.2467 -5.0540 -3.7700 1.0493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,6,5,3,4,2,1/CRV:1.3,5.3/rA:19OCCC3CCC3HHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s2;s3;s3;s5;s5;s5;s6;s6;s6;s1;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.471326 0.000000 2.491482 1.559777 0.000000 3.011658 2.555983 1.523084 0.000000 2.403150 1.531640 2.569494 3.920169 0.000000 3.995666 3.323115 2.586551 1.518619 4.680595 0.000000 3.340487 3.434926 2.516884 1.363330 4.779091 2.523860 0.000000 2.120195 1.113989 2.188509 2.779143 2.172574 3.011661 3.830977 0.000000 3.431880 2.179727 1.108343 2.173568 2.779089 2.732796 3.345412 2.526223 0.000000 2.709100 2.167574 1.106208 2.171489 2.779985 3.500272 2.653972 3.085301 1.791799 0.000000 3.381337 2.183867 2.853242 4.252578 1.105255 4.782669 5.301943 2.505842 2.611171 3.187525 0.000000 2.609604 2.172155 3.522636 4.722380 1.103404 5.387948 5.519570 2.521482 3.801903 3.770435 1.794536 0.000000 2.678824 2.177219 2.802787 4.222292 1.104469 5.242579 4.867132 3.094216 3.103197 2.557475 1.798017 1.787321 0.000000 3.788586 3.043494 2.829944 2.181423 4.353328 1.107729 3.279113 2.387681 2.933557 3.887941 4.424023 4.893219 5.109501 0.000000 4.788281 3.864850 2.902013 2.170258 5.012413 1.107813 3.231062 3.577565 2.627522 3.767602 4.885144 5.822448 5.549742 1.775714 0.000000 4.643785 4.230171 3.535449 2.185859 5.667115 1.103219 2.661596 3.895142 3.793316 4.336996 5.847276 6.313928 6.203141 1.790490 1.789982 0.000000 0.994924 2.015251 2.545676 2.528196 3.263068 3.528670 2.591017 2.470097 3.589557 2.813069 4.144345 3.568478 3.516798 3.467027 4.445705 3.990752 0.000000 3.278919 3.609987 2.753766 2.150756 4.751769 3.530763 1.096769 4.268242 3.681471 2.446174 5.390423 5.489302 4.599184 4.216370 4.160670 3.756896 2.630373 0.000000 4.179007 4.367844 3.527429 2.151473 5.785752 2.769466 1.096485 4.593180 4.267056 3.743292 6.296866 6.467709 5.934100 3.579177 3.507641 2.444276 3.302215 1.868057 0.000000 4.2686379 1.5695555 1.3787310 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2170 LenP2D= 8016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.42D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -310.388694846641 -310.455831648779 -0.067136802138 -310.602287778408 -0.146456129629 -310.608768342255 -0.006480563848 -310.611196910260 -0.002428568005 -310.611409028734 -0.000212118474 -310.611417441025 -0.000008412291 -310.611417948433 -0.000000507408 -310.611480563669 -0.000062615236 -310.611480658018 -0.000000094350 -310.611480650741 0.000000007278 -310.611480667412 -0.000000016672 -310.611480667652 -0.000000000240 -310.611480667734 -0.000000000082 -310.611480667736 -0.000000000002 -310.611480667739 -0.000000000002 -310.611480668 16 3.093960149496e+02 -1.351637895799e+03 4.175155298189e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10950049. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.42649209e-01 6.86112321e-01 -2.02562384e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.015417509 -0.022371762 -0.009072404 0.006938420 0.010217962 0.016172397 -0.008218879 0.001774469 0.002055229 0.004872416 0.006444788 0.002989633 0.004277265 -0.001130736 -0.003154450 -0.003535955 0.000232615 -0.001191398 -0.005803123 -0.010697459 0.001280232 -0.002867345 0.012954054 -0.002340994 0.001818703 0.008121118 0.003520525 0.002790884 -0.004511530 0.001415099 -0.000248317 0.005516694 0.003799799 0.003899100 0.001224428 -0.004374624 -0.001492204 -0.004797516 0.004043081 0.004845850 0.004873326 -0.007026710 0.002347097 0.008024155 0.001568703 -0.004824012 -0.001675184 -0.001734382 -0.014292686 -0.006372207 -0.009399481 0.001768248 -0.006307659 0.003931746 -0.007692969 -0.001519556 -0.002482000 0.022371762 0.006818404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -310.618519313003 -310.618546766733 -0.000027453729 -310.618546800222 -0.000000033489 -310.618546824262 -0.000000024040 -310.618546838661 -0.000000014399 -310.618546840363 -0.000000001702 -310.618546840407 -0.000000000043 -310.618546840408 -0.000000000001 -310.618546840 8 3.089693985632e+02 -1.344257687504e+03 4.140753734342e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10949519. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.744231 -9.949188 -9.922240 -9.900154 -9.897006 -9.892572 -9.880225 -0.914187 -0.742269 -0.686494 -0.627443 -0.615221 -0.527281 -0.478062 -0.450220 -0.415373 -0.409356 -0.385857 -0.366834 -0.352527 -0.332406 -0.330760 -0.324543 -0.307366 -0.295849 -0.265275 -0.227986 -0.205679 -0.028637 0.063798 0.092398 0.095214 0.110919 0.121113 0.127042 0.137376 0.142784 0.148993 0.164706 0.172520 0.179474 0.193388 0.200273 0.207523 0.222187 0.227351 0.253824 0.263391 0.283262 0.291262 0.319065 0.336007 0.338798 0.357273 0.373333 0.387801 0.408320 0.414281 0.437637 0.475304 0.482835 0.541563 0.546201 0.597437 0.642794 0.684653 0.704077 0.810089 0.852858 0.872362 0.898888 0.962182 0.976033 1.002803 1.021840 1.052461 1.056626 1.088346 1.099065 1.109093 1.164135 1.185934 1.207976 1.220427 1.268232 1.403213 1.670817 22.392530 22.520144 22.609496 22.639992 22.661887 22.694859 41.511689 29.118667 15.961682 15.957626 15.956173 15.956212 15.955870 15.956209 2.499890 1.497301 1.515151 1.384020 1.441449 1.526946 1.331675 1.324453 1.046576 1.098796 1.099320 1.041039 1.238710 1.245501 1.086030 1.229359 1.218056 1.437112 2.014657 1.287760 2.058460 1.359372 1.472773 1.253501 1.052389 1.023773 1.135016 1.171458 1.081264 1.438904 1.342720 1.275980 0.892108 1.026068 1.205590 1.218447 1.142630 1.333182 1.082873 1.431629 1.539458 1.176941 1.145031 1.337519 1.675238 1.728411 1.788642 2.123055 1.755479 1.755011 2.352374 1.661764 2.213473 2.491198 1.835009 2.589767 2.265869 1.833160 2.255200 2.378995 2.730213 3.056215 2.986237 3.156010 2.806891 3.008749 2.861612 2.734571 2.781240 2.726886 2.655527 2.533614 2.596900 2.692110 2.656894 2.673735 2.603366 2.687101 2.836215 4.835349 57.408684 57.407820 57.390366 57.382955 57.394637 57.393438 105.850712 3.089693985632D+02 PT476.100S 2017-07-26T15:37:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C H H H H H H H H H H H H -0.429979 -0.052526 -0.536210 0.505393 -0.710361 -0.814552 -0.745847 0.199481 0.199891 0.225811 0.203604 0.235974 0.229310 0.224413 0.228350 0.233429 0.344118 0.234881 0.224819 0.00000 -9.89257 -9.88022 -0.91419 -0.74227 -0.68649 -0.62744 -0.61522 -0.52728 -0.47806 -0.45022 -0.41537 -0.40936 -0.38586 -0.36683 -0.35253 -0.33241 -0.33076 -0.32454 -0.30737 -0.29585 -0.26528 -0.22799 -0.20568 -0.02864 0.06380 0.09240 0.09521 0.11092 0.12111 0.12704 0.13738 0.14278 0.14899 0.16471 0.17252 0.17947 0.19339 0.20027 0.20752 0.22219 0.22735 0.25382 0.26339 0.28326 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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 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13237 0.85947 0.94533 0.91898 1.09773 1.05923 1.27691 0.33374 0.33844 0.49034 1.17450 0.81416 0.74686 0.52391 0.89098 0.75574 0.87352 0.07182 0.03584 0.13195 1.17428 0.81415 0.72477 0.68639 0.85970 0.93267 0.88287 0.06608 0.27083 0.13389 1.17452 0.81406 0.76128 0.35931 0.86068 0.89902 0.77241 -0.09296 -0.11513 0.05242 1.17424 0.81431 0.72815 0.67807 0.87513 0.92143 0.91768 0.14638 0.21514 0.21885 1.17421 0.81431 0.72447 0.73358 0.91940 0.89494 0.91105 0.22646 0.19938 0.20985 1.17442 0.81421 0.74774 0.63173 0.89020 0.91053 0.81993 0.25181 0.17906 0.32720 0.51803 0.29716 0.51001 0.29706 0.51011 0.26447 0.50953 0.29146 0.50859 0.25293 0.50884 0.26792 0.50837 0.26487 0.50696 0.26390 0.51027 0.25930 0.48327 0.17738 0.51250 0.25265 0.51287 0.26463 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C H H H H H H H H H H H H -0.452525 -0.019277 -0.545646 0.514402 -0.689394 -0.807656 -0.746838 0.184812 0.192932 0.225417 0.199009 0.238487 0.223241 0.226761 0.229137 0.230431 0.339350 0.234859 0.222498 0.00000 -5.67061506e-01 6.78521136e-01 1.88474395e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4413 1.7246 0.4791 2.2981 -46.3667 -44.4157 -45.5444 3.4240 3.7574 -1.2743 -0.9244 1.0266 -0.1021 3.4240 3.7574 -1.2743 -6.1522 -2.5414 -0.2629 -7.6726 4.4384 -2.2985 -0.7569 -0.7436 2.7603 -3.8433 -840.7493 -274.3782 -164.1381 21.0383 -3.3849 21.5068 -1.3083 -15.8991 -5.4224 -195.4381 -177.1653 -69.0413 -5.1496 -4.7000 5.0680 0 -310.6185468 7.139E-9 8.261E-5 -0.6873039,0.7632261,-0.0759222,2.545644,2.7935546,-0.9474305 C01 [X(C6H12O1)] -0.5670615 0.6785211 0.1884744 @ 0.000059353 -0.000343380 -0.000093731 -0.000031143 0.000445955 0.000161458 -0.000008229 -0.000031582 0.000013783 0.000025083 0.000028525 0.000043400 -0.000029658 -0.000026404 -0.000042800 -0.000024298 0.000007711 -0.000031547 -0.000024487 0.000018073 0.000003433 0.000011986 -0.000098143 0.000012081 -0.000007983 -0.000039721 -0.000023100 -0.000000109 0.000024970 -0.000009139 0.000002308 -0.000027849 0.000012476 -0.000014291 0.000007468 0.000024555 -0.000008702 0.000015297 -0.000018556 -0.000003095 -0.000002813 0.000009389 0.000003256 -0.000034290 -0.000022579 0.000034800 0.000003736 0.000005306 -0.000010739 0.000037440 -0.000019450 -0.000009593 0.000017152 -0.000018767 0.000035540 -0.000002146 -0.000006213 88.06360000000001 AuxInfo=1/0/N:7,6,5,3,4,2,1/CRV:1.3,5.3/rA:19OCCC3CCC3HHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s2;s3;s3;s5;s5;s5;s6;s6;s6;s1;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000102730 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 88.06360000000001 0 1 AuxInfo=1/0/N:7,6,5,3,4,2,1/CRV:1.3,5.3/rA:19OCCC3CCC3HHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s2;s3;s3;s5;s5;s5;s6;s6;s6;s1;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15333.inp" -scrdir="/scratch/" chk=000102730-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 000102730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000314 0.000082 0.012128 0.004848 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.672634e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 310.5943650254 94 216 94 28 28 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,6,5,3,4,2,1/CRV:1.3,5.3/rA:19OCCC3CCC3HHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s2;s3;s3;s5;s5;s5;s6;s6;s6;s1;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.471327 0.000000 2.491483 1.559777 0.000000 3.011659 2.555982 1.523084 0.000000 2.403151 1.531640 2.569495 3.920169 0.000000 3.995666 3.323114 2.586550 1.518619 4.680595 0.000000 3.340487 3.434926 2.516883 1.363330 4.779091 2.523860 0.000000 2.120195 1.113989 2.188510 2.779143 2.172573 3.011661 3.830977 0.000000 3.431880 2.179727 1.108342 2.173568 2.779089 2.732796 3.345412 2.526223 0.000000 2.709101 2.167574 1.106209 2.171489 2.779986 3.500273 2.653972 3.085301 1.791800 0.000000 3.381337 2.183867 2.853242 4.252577 1.105254 4.782669 5.301942 2.505842 2.611171 3.187524 0.000000 2.609604 2.172156 3.522637 4.722380 1.103404 5.387948 5.519570 2.521482 3.801904 3.770435 1.794536 0.000000 2.678824 2.177219 2.802788 4.222292 1.104470 5.242579 4.867132 3.094216 3.103198 2.557475 1.798017 1.787322 0.000000 3.788586 3.043494 2.829943 2.181422 4.353328 1.107728 3.279112 2.387681 2.933556 3.887941 4.424023 4.893219 5.109501 0.000000 4.788281 3.864849 2.902012 2.170258 5.012413 1.107813 3.231061 3.577565 2.627521 3.767602 4.885144 5.822448 5.549742 1.775714 0.000000 4.643786 4.230171 3.535449 2.185860 5.667116 1.103219 2.661596 3.895142 3.793316 4.336997 5.847276 6.313928 6.203142 1.790490 1.789981 0.000000 0.994924 2.015250 2.545677 2.528196 3.263069 3.528670 2.591017 2.470096 3.589557 2.813070 4.144345 3.568478 3.516798 3.467027 4.445705 3.990753 0.000000 3.278920 3.609987 2.753766 2.150757 4.751770 3.530764 1.096769 4.268242 3.681472 2.446175 5.390423 5.489302 4.599184 4.216370 4.160670 3.756897 2.630373 0.000000 4.179007 4.367843 3.527429 2.151473 5.785752 2.769465 1.096485 4.593180 4.267056 3.743292 6.296865 6.467709 5.934100 3.579177 3.507641 2.444276 3.302215 1.868057 0.000000 C6H12O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,6,5,3,4,2,1/CRV:1.3,5.3/rA:19OCCC3CCC3HHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s2;s3;s3;s5;s5;s5;s6;s6;s6;s1;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 4.2686376 1.5695555 1.3787311 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= 2211 NPrTT= 10914 LenC2= 2170 LenP2D= 8016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.42D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -310.411528253715 -310.470873180279 -0.059344926564 -310.606869200202 -0.135996019923 -310.614924050627 -0.008054850426 -310.618281424920 -0.003357374293 -310.618544983790 -0.000263558870 -310.618556331025 -0.000011347235 -310.618556865332 -0.000000534308 -310.618566266835 -0.000009401503 -310.618566343211 -0.000000076376 -310.618566337680 0.000000005531 -310.618566345942 -0.000000008262 -310.618566346293 -0.000000000351 -310.618566346332 -0.000000000039 -310.618566346331 0.000000000001 -310.618566346 15 3.089692993401e+02 -1.344257498390e+03 4.140752676783e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10949679. IVT= 46384 IEndB= 46384 NGot= 939524096 MDV= 929507368 LenX= 929507368 LenY= 929498091 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= 4465 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10948063. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.08D-15 1.67D-09 XBig12= 9.36D+01 5.97D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.08D-15 1.67D-09 XBig12= 1.49D+01 7.82D-01. 57 vectors produced by pass 2 Test12= 3.08D-15 1.67D-09 XBig12= 2.43D-02 2.21D-02. 57 vectors produced by pass 3 Test12= 3.08D-15 1.67D-09 XBig12= 3.35D-06 2.53D-04. 19 vectors produced by pass 4 Test12= 3.08D-15 1.67D-09 XBig12= 1.28D-10 1.35D-06. 2 vectors produced by pass 5 Test12= 3.08D-15 1.67D-09 XBig12= 3.05D-15 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 249 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.912 7.729 73.632 -1.296 3.110 54.354 111.530 18.343 135.054 0.229 5.975 85.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT348.400S 2017-07-26T15:39:13.000+02:00 -18.74423 -9.94919 -9.92225 -9.90016 -9.89700 -9.89259 -9.88022 -0.91418 -0.74227 -0.68649 -0.62744 -0.61523 -0.52728 -0.47807 -0.45022 -0.41538 -0.40936 -0.38586 -0.36683 -0.35253 -0.33240 -0.33076 -0.32454 -0.30737 -0.29585 -0.26527 -0.22799 -0.20568 -0.02864 0.06379 0.09240 0.09521 0.11091 0.12111 0.12704 0.13736 0.14278 0.14899 0.16470 0.17253 0.17947 0.19339 0.20027 0.20752 0.22218 0.22734 0.25382 0.26339 0.28326 0.29126 0.31904 0.33601 0.33879 0.35726 0.37332 0.38780 0.40831 0.41426 0.43763 0.47527 0.48284 0.54155 0.54619 0.59742 0.64278 0.68464 0.70407 0.81009 0.85285 0.87236 0.89888 0.96217 0.97603 1.00281 1.02184 1.05246 1.05663 1.08834 1.09907 1.10909 1.16413 1.18593 1.20797 1.22042 1.26823 1.40320 1.67082 22.39253 22.52015 22.60950 22.64000 22.66189 22.69485 41.51169 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C H H H H H H H H H H H H -0.452531 -0.019224 -0.545827 0.514323 -0.689371 -0.807642 -0.746788 0.184820 0.192999 0.225447 0.198994 0.238476 0.223237 0.226780 0.229147 0.230428 0.339354 0.234865 0.222513 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 -0.113176 0.165595 -0.127381 0.514323 -0.028664 -0.121287 -0.289410 0.00000 5.95319225e-01 -6.65143834e-01 1.43441212e-01 7.89123834e+01 7.72879174e+00 7.36317415e+01 -1.29605193e+00 3.11040381e+00 5.43539712e+01 -8.7096 0.0008 0.0008 0.0010 8.2438 27.5190 62.9354 90.4958 164.7954 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.6841 90.4127 164.7859 183.4770 201.1965 297.1953 371.3076 389.0238 425.8986 427.0739 464.6715 545.4281 703.6160 815.8814 823.4346 910.2310 913.9121 942.1489 977.7784 993.3531 1035.7614 1056.9636 1082.1766 1115.2445 1187.4264 1251.5710 1266.4539 1299.2469 1320.1389 1373.9744 1391.4418 1394.9851 1423.8525 1446.2140 1457.6647 1464.0504 1476.1513 1478.8089 1658.1360 2924.3192 2965.6167 2983.6216 2989.9242 3039.0789 3052.8702 3086.6488 3087.0723 3089.5537 3098.1075 3190.2348 3485.3156 3.2582 2.8132 2.3209 1.2004 1.0606 2.6564 2.8148 1.8290 1.5793 1.5955 2.2644 2.5391 1.1480 2.6395 2.8706 1.9860 1.5250 1.3254 1.6985 1.3521 1.6595 1.8644 1.6031 2.1590 1.3573 1.1316 1.3294 2.5986 1.2531 1.3794 1.3938 1.2655 1.1807 1.1001 1.0515 1.0526 1.0589 1.0566 4.7845 1.0839 1.0377 1.0582 1.0371 1.0965 1.1017 1.0717 1.0889 1.0997 1.0999 1.1142 1.0654 0.0075 0.0135 0.0371 0.0238 0.0253 0.1382 0.2286 0.1631 0.1688 0.1715 0.2881 0.4450 0.3349 1.0352 1.1468 0.9695 0.7505 0.6932 0.9567 0.7861 1.0489 1.2272 1.1061 1.5821 1.1275 1.0443 1.2563 2.5845 1.2867 1.5343 1.5899 1.4510 1.4104 1.3557 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