Gaussian 09 GINC-KIMIK2019 CBGUSER 000069386 EM64L-G09RevD.01 3-Jun-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:7,4,5,6,3,2,1/E:(2,3)/rA:21OCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1;s6;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6533.inp" -scrdir="/scratch/" chk=000069386.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 000069386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 3 6 3 4 5 8 9 10 11 12 13 14 15 16 7 17 18 19 20 21 1.4216 1.4211 1.5312 1.5302 1.5271 1.0974 1.0968 1.0972 1.0952 1.0953 1.0949 1.0951 1.0952 1.0954 1.5139 1.0957 1.0958 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 3 3 3 4 4 5 1 1 1 2 2 9 2 2 2 11 11 12 2 2 2 14 14 15 1 1 1 7 7 17 6 6 6 19 19 20 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 6 6 6 6 6 6 7 7 7 7 7 7 6 4 5 8 5 8 8 2 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 7 17 18 17 18 18 19 20 21 20 21 21 111.5234 111.3585 110.4147 108.5124 110.3385 107.3789 108.7351 109.9137 109.058 109.5603 109.7062 110.1823 108.3911 110.7161 111.2252 111.2055 107.9753 107.5305 108.0371 110.8116 110.8042 111.3184 107.7254 108.0066 108.0356 109.0038 109.7857 109.7838 109.6689 109.6337 108.9536 110.9478 110.6165 110.6183 108.8268 108.826 106.8917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 6 6 6 3 3 3 4 4 4 5 5 5 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 4 4 4 8 8 8 1 1 1 17 17 17 18 18 18 1 1 1 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 6 6 6 6 6 6 6 6 6 3 3 3 6 6 6 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 7 7 7 7 7 7 7 7 7 2 9 10 7 17 18 1 9 10 1 9 10 1 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 19 20 21 19 20 21 19 20 21 -179.3135 60.3824 -58.1062 179.9913 -59.8621 59.8889 60.8681 -179.2211 -59.9654 -176.1923 -56.2815 62.9742 -57.1116 62.7992 -177.9451 179.8466 59.7916 -60.671 56.8634 -63.1916 176.3458 -61.4925 178.4526 57.99 178.236 58.7085 -61.5436 -58.2316 -177.759 61.9888 59.2906 -60.2369 179.511 -179.9795 -59.1018 59.1425 59.8018 -179.3205 -61.0761 -59.7845 61.0932 179.3375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 2485 NPrTT= 12124 LenC2= 2418 LenP2D= 8686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.91D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00355 0.00374 0.00582 0.01231 0.01412 0.03628 0.04694 0.04989 0.05254 0.05427 0.05449 0.05473 0.05583 0.05607 0.05745 0.05793 0.05854 0.05874 0.10753 0.11423 0.13624 0.13689 0.15451 0.15900 0.16000 0.16000 0.16000 0.16018 0.16067 0.16082 0.16341 0.16721 0.17161 0.21959 0.22321 0.24086 0.29423 0.29996 0.30040 0.30968 0.33912 0.33995 0.34065 0.34111 0.34156 0.34167 0.34214 0.34226 0.34227 0.34238 0.34268 0.34355 0.34621 0.36658 0.41796 0.43067 RFO step: Lambda=-5.45400993D-08. 1 2 3 0.00204128 0.00000282 0.00000000 0.00000252 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.77262 2.77421 2.90752 2.91992 2.92303 2.09530 2.10620 2.10888 2.08947 2.09363 2.08467 2.08859 2.09113 2.09296 2.88900 2.10508 2.10487 2.08890 2.08575 2.08564 1.96642 1.93830 1.91836 1.86631 1.94725 1.89228 1.89894 1.89277 1.91640 1.92098 1.92698 1.92217 1.88473 1.93678 1.93038 1.92738 1.88234 1.89706 1.88847 1.93124 1.95020 1.93517 1.88236 1.87735 1.88490 1.87845 1.91730 1.91571 1.93579 1.93692 1.87994 1.93019 1.92678 1.92652 1.89529 1.89565 1.88842 -3.10894 1.06734 -1.00516 -3.14039 -1.03101 1.03298 1.08406 -3.09879 -1.01899 -3.03581 -0.93548 1.14433 -0.97731 1.12303 -3.08036 -3.06279 1.13202 -0.95792 1.07363 -1.01475 -3.10469 -1.01722 -3.10560 1.08765 3.11876 1.02095 -1.08279 -1.00632 -3.10414 1.07531 1.08059 -1.01723 -3.12096 -3.14104 -1.04310 1.04392 1.04442 -3.14083 -1.05381 -1.04458 1.05335 3.14037 -0.00006 -0.00009 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00005 -0.00004 0.00007 -0.00004 0.00002 -0.00003 -0.00007 0.00007 -0.00002 0.00006 -0.00001 0.00003 -0.00001 0.00002 -0.00006 -0.00006 -0.00006 0.00008 0.00009 0.00012 0.00005 0.00009 0.00015 -0.00006 -0.00021 -0.00001 -0.00003 0.00000 0.00001 -0.00007 -0.00006 0.00016 0.00007 0.00017 0.00001 -0.00002 -0.00032 0.00008 -0.00008 0.00002 0.00017 -0.00006 0.00002 -0.00008 0.00000 0.00007 0.00004 -0.00018 -0.00016 0.00024 -0.00002 0.00018 0.00018 -0.00002 -0.00003 -0.00030 0.00083 0.00094 0.00075 0.00024 0.00006 0.00041 0.00073 0.00066 0.00077 0.00075 0.00068 0.00079 0.00087 0.00080 0.00091 0.00049 0.00035 0.00014 0.00038 0.00025 0.00003 0.00057 0.00044 0.00022 0.00134 0.00146 0.00143 0.00143 0.00154 0.00152 0.00112 0.00123 0.00121 0.00011 0.00018 0.00004 0.00013 0.00020 0.00006 0.00006 0.00013 -0.00001 -0.00007 -0.00015 -0.00008 0.00001 -0.00002 -0.00001 0.00004 0.00006 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00006 0.00006 0.00007 -0.00003 -0.00003 -0.00001 -0.00007 -0.00009 -0.00023 0.00019 0.00017 0.00002 -0.00008 0.00010 0.00013 0.00005 -0.00010 -0.00011 -0.00008 0.00004 -0.00002 0.00001 0.00006 -0.00001 0.00003 0.00001 -0.00005 0.00006 -0.00001 -0.00004 0.00008 0.00005 -0.00001 -0.00001 0.00002 -0.00013 -0.00002 -0.00010 -0.00006 0.00004 0.00005 0.00010 0.00135 0.00128 0.00127 0.00038 0.00045 0.00031 0.00058 0.00068 0.00052 0.00071 0.00081 0.00066 0.00055 0.00066 0.00050 0.00064 0.00065 0.00065 0.00067 0.00068 0.00068 0.00042 0.00043 0.00043 0.00105 0.00095 0.00103 0.00103 0.00093 0.00101 0.00137 0.00127 0.00134 0.00030 0.00027 0.00030 0.00019 0.00017 0.00019 0.00035 0.00033 0.00035 -0.00010 -0.00019 -0.00012 0.00009 -0.00006 0.00001 0.00002 -0.00001 0.00005 -0.00002 0.00008 0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00006 0.00005 0.00011 -0.00002 0.00000 -0.00008 0.00014 -0.00005 0.00000 -0.00011 0.00010 0.00014 -0.00002 -0.00015 0.00005 -0.00001 0.00021 0.00000 -0.00001 -0.00027 0.00007 -0.00006 0.00003 0.00013 0.00000 0.00001 -0.00012 0.00009 0.00012 0.00003 -0.00019 -0.00014 0.00010 -0.00004 0.00008 0.00012 0.00002 0.00002 -0.00020 0.00218 0.00222 0.00201 0.00062 0.00051 0.00072 0.00131 0.00134 0.00129 0.00146 0.00150 0.00145 0.00142 0.00146 0.00141 0.00113 0.00100 0.00078 0.00105 0.00093 0.00071 0.00099 0.00087 0.00065 0.00240 0.00241 0.00246 0.00246 0.00247 0.00252 0.00249 0.00250 0.00255 0.00041 0.00045 0.00033 0.00032 0.00037 0.00025 0.00041 0.00046 0.00034 2.77252 2.77402 2.90740 2.92001 2.92297 2.09531 2.10622 2.10887 2.08953 2.09361 2.08475 2.08860 2.09118 2.09297 2.88901 2.10509 2.10487 2.08891 2.08580 2.08570 1.96653 1.93828 1.91836 1.86623 1.94738 1.89224 1.89895 1.89266 1.91649 1.92112 1.92695 1.92202 1.88478 1.93677 1.93060 1.92738 1.88234 1.89679 1.88853 1.93118 1.95023 1.93530 1.88236 1.87736 1.88478 1.87854 1.91742 1.91574 1.93559 1.93678 1.88004 1.93015 1.92686 1.92664 1.89530 1.89567 1.88822 -3.10676 1.06956 -1.00314 -3.13977 -1.03050 1.03370 1.08536 -3.09745 -1.01770 -3.03435 -0.93398 1.14577 -0.97589 1.12448 -3.07895 -3.06166 1.13302 -0.95713 1.07468 -1.01383 -3.10398 -1.01623 -3.10473 1.08830 3.12116 1.02336 -1.08033 -1.00386 -3.10167 1.07784 1.08308 -1.01473 -3.11841 -3.14063 -1.04265 1.04425 1.04474 -3.14046 -1.05356 -1.04417 1.05381 3.14071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000015 0.007919 0.002041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.653036e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 3 6 3 4 5 8 9 10 11 12 13 14 15 16 7 17 18 19 20 21 1.4672 1.4681 1.5386 1.5452 1.5468 1.1088 1.1146 1.116 1.1057 1.1079 1.1032 1.1052 1.1066 1.1075 1.5288 1.114 1.1139 1.1054 1.1037 1.1037 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 3 3 3 4 4 5 1 1 1 2 2 9 2 2 2 11 11 12 2 2 2 14 14 15 1 1 1 7 7 17 6 6 6 19 19 20 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 6 6 6 6 6 6 7 7 7 7 7 7 6 4 5 8 5 8 8 2 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 7 17 18 17 18 18 19 20 21 20 21 21 112.6674 111.0564 109.9142 106.9314 111.569 108.4199 108.8014 108.4477 109.8016 110.0639 110.4076 110.1322 107.987 110.9695 110.6029 110.4307 107.8504 108.6935 108.2011 110.6518 111.7381 110.8773 107.8513 107.564 107.9968 107.6273 109.8532 109.762 110.9123 110.9774 107.7128 110.5918 110.3963 110.3816 108.5918 108.6129 108.1986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 6 6 6 3 3 3 4 4 4 5 5 5 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 4 4 4 8 8 8 1 1 1 17 17 17 18 18 1 1 1 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 6 6 6 6 6 6 6 6 3 3 3 6 6 6 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 7 7 7 7 7 7 7 7 2 9 10 7 17 18 1 9 10 1 9 10 1 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 19 20 21 19 20 21 19 20 -178.1291 61.1542 -57.5911 -179.9309 -59.0725 59.1851 62.1119 -177.5476 -58.3837 -173.9393 -53.5988 65.565 -55.9957 64.3448 -176.4914 -175.4847 64.8599 -54.8846 61.5143 -58.1411 -177.8856 -58.2823 -177.9377 62.3178 178.6919 58.4959 -62.0391 -57.6581 -177.8541 61.6109 61.9131 -58.2829 -178.8178 -179.9681 -59.7652 59.8122 59.8408 -179.9563 -60.3789 -59.8503 60.3526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,4,5,6,3,2,1/E:(2,3)/rA:21OCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1;s6;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418319 0.000000 1.421585 1.531196 0.000000 2.929446 1.530223 2.528408 0.000000 3.760931 1.527080 2.511525 2.509566 0.000000 1.421125 3.701391 2.350082 4.233451 4.860764 0.000000 2.390098 4.804088 3.676401 5.079606 6.133023 1.513883 0.000000 2.635642 1.097440 2.148492 2.132875 2.147768 3.971284 4.881777 0.000000 2.059672 2.163392 1.096845 3.476164 2.719697 2.600575 3.988478 2.495408 0.000000 2.066195 2.169712 1.097199 2.776453 2.781133 2.590345 3.985774 3.063483 1.779410 0.000000 3.924706 2.174092 3.483048 1.095192 2.736907 5.277871 6.062311 2.482764 4.313599 3.779462 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1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 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|20 H 1S|2S|21 H 1S|2S 1.13228 0.85946 0.93801 0.90168 0.95859 1.20275 1.29313 0.12584 0.40313 0.44057 1.17430 0.81415 0.72810 0.52491 0.85570 0.86145 0.91435 0.02634 0.01997 0.16337 1.17437 0.81413 0.74852 0.58168 0.79552 0.88177 0.93419 0.00978 0.13568 0.18109 1.17423 0.81432 0.72717 0.67582 0.93024 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AuxInfo=1/0/N:7,4,5,6,3,2,1/E:(2,3)/rA:21OCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1;s6;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.438984 0.000000 1.467207 1.538594 0.000000 2.946600 1.545156 2.542261 0.000000 3.804906 1.546799 2.526085 2.556825 0.000000 1.468051 3.777182 2.442957 4.285669 4.966331 0.000000 2.419021 4.850110 3.759426 5.101646 6.212396 1.528792 0.000000 2.611560 1.108783 2.142503 2.167857 2.174277 4.004139 4.872730 0.000000 2.121999 2.192129 1.114555 3.513202 2.725018 2.715646 4.101542 2.513964 0.000000 2.126393 2.189663 1.115973 2.780793 2.820021 2.692205 4.090638 3.079673 1.804386 0.000000 3.917364 2.198389 3.507384 1.105702 2.831268 5.314653 6.039373 2.506041 4.364004 3.816307 0.000000 3.414494 2.195389 2.839216 1.107901 2.799670 4.538392 5.460510 3.096042 3.838727 2.621776 1.789143 0.000000 2.567900 2.189633 2.754662 1.103159 3.514879 3.850937 4.378970 2.523092 3.796776 3.068778 1.794831 1.791066 0.000000 4.622050 2.195455 3.494064 2.795992 1.105233 5.898220 7.038228 2.532064 3.748928 3.829010 2.619028 3.122283 3.818973 0.000000 4.101392 2.210200 2.783710 3.528079 1.106581 5.111141 6.417796 2.525546 2.516223 3.196739 3.837700 3.830714 4.373366 1.787707 0.000000 4.170066 2.200061 2.799768 2.831857 1.107546 5.166805 6.502375 3.103086 3.083059 2.637069 3.219243 2.621636 3.828633 1.785215 1.791230 0.000000 2.122936 4.117791 2.699894 4.948972 5.104138 1.113963 2.189490 4.251640 2.493319 3.043991 5.946228 5.240190 4.672561 6.091205 5.005706 5.352090 0.000000 2.121696 4.095861 2.699321 4.431500 5.140176 1.113850 2.190228 4.582314 3.085657 2.466080 5.523779 4.406975 4.072730 6.118429 5.369994 5.100132 1.799051 0.000000 3.391680 5.826816 4.603075 6.115651 7.112500 2.178950 1.105397 5.896910 4.819881 4.799349 7.088633 6.379642 5.417381 7.997356 7.250733 7.327162 2.536080 2.537068 0.000000 2.670269 4.942257 4.050306 4.850165 6.384125 2.175215 1.103730 5.029641 4.642239 4.278407 5.743249 5.154801 3.977869 7.125453 6.766343 6.623890 3.105986 2.536490 1.793904 0.000000 2.670408 4.959131 4.049597 5.323272 6.354020 2.174988 1.103675 4.731041 4.272772 4.632535 6.147141 5.877827 4.585744 7.100907 6.481492 6.817330 2.535487 3.106283 1.794096 1.788074 0.000000 6.1141278 1.0912412 0.9836561 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= 98 98 98 98 98 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 2485 NPrTT= 12124 LenC2= 2416 LenP2D= 8653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 5.29D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -311.600607086425 -311.668990068961 -0.068382982535 -311.813935359071 -0.144945290111 -311.815921410930 -0.001986051858 -311.818681190436 -0.002759779507 -311.818709884618 -0.000028694182 -311.818712040299 -0.000002155681 -311.818761932253 -0.000049891954 -311.818761990499 -0.000000058246 -311.818761996517 -0.000000006018 -311.818762003911 -0.000000007394 -311.818762003963 -0.000000000053 -311.818762003976 -0.000000000012 -311.818762003969 0.000000000007 -311.818762004 14 3.106227142818e+02 -1.378413199248e+03 4.297734481282e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12760186. IVT= 48580 IEndB= 48580 NGot= 939524096 MDV= 927706991 LenX= 927706991 LenY= 927696946 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.44457812e-02 4.72272778e-01 2.66550735e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001271013 -0.023356468 -0.014618285 0.000762756 -0.004576026 0.003419709 -0.016887697 0.001575295 -0.004195454 0.002675695 -0.004640086 -0.001706527 -0.000381500 0.004358085 -0.002192015 0.017113173 -0.000578462 0.001137512 0.000873944 -0.005001937 -0.003255649 0.002701104 0.001627362 -0.007136922 -0.001355488 0.012600646 -0.002662365 -0.003152313 0.002272644 0.012329074 -0.006425391 -0.002696501 -0.001975461 -0.000644453 0.000466393 0.007832267 0.005412308 -0.002512713 -0.000661598 -0.005339530 -0.002736313 -0.001783328 -0.000946715 0.007709560 -0.002285444 -0.001151993 0.000502810 0.007457192 0.001276138 0.012775037 -0.001593273 -0.000014218 0.003735356 0.012286272 0.006202630 0.002766406 0.002304818 -0.000112242 -0.005276710 0.003506433 0.000664806 0.000985625 -0.006206956 0.023356468 0.006494984 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -311.823846306695 -311.823860494984 -0.000014188288 -311.823860457148 0.000000037836 -311.823860562317 -0.000000105170 -311.823860568300 -0.000000005983 -311.823860569142 -0.000000000841 -311.823860569154 -0.000000000012 -311.823860569 7 3.101410101872e+02 -1.368711430188e+03 4.252807894022e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12759080. IVT= 48580 IEndB= 48580 NGot= 939524096 MDV= 927706991 LenX= 927706991 LenY= 927696946 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= 4851 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 95 96 97 98 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.749187 -9.936161 -9.930622 -9.896328 -9.880998 -9.880345 -9.869207 -0.919093 -0.720953 -0.673138 -0.605630 -0.594221 -0.537576 -0.496262 -0.432375 -0.421439 -0.397538 -0.386077 -0.359201 -0.345055 -0.335861 -0.329958 -0.322063 -0.304600 -0.287093 -0.280626 -0.275728 -0.252829 -0.193926 0.065930 0.088901 0.103008 0.107088 0.125710 0.128446 0.140060 0.152943 0.162054 0.164480 0.170632 0.176624 0.188118 0.189127 0.196268 0.199478 0.207270 0.216033 0.227819 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1.750508 2.122926 2.476185 1.765932 2.404895 2.180665 2.195162 1.964019 2.289106 2.736296 3.022182 2.823187 2.876990 3.000892 2.980756 3.026481 2.922743 2.564435 2.714254 2.776353 2.527306 2.626436 2.596670 2.598831 2.579039 2.603427 2.776821 2.736958 2.690862 2.579099 2.929657 5.139128 57.403301 57.409706 57.396468 57.387110 57.394517 57.375433 105.846987 3.101410101872D+02 PT336.900S Sat Jun 3 12:42:59 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C H H H H H H H H H H H H H H -0.255439 -0.082646 -0.256740 -0.702597 -0.709022 -0.206061 -0.691579 0.217451 0.188967 0.176515 0.208178 0.197301 0.248348 0.222067 0.212799 0.207178 0.182846 0.183342 0.203284 0.227656 0.228154 0.00000 -9.88035 -9.86921 -0.91909 -0.72095 -0.67314 -0.60563 -0.59422 -0.53758 -0.49626 -0.43238 -0.42144 -0.39754 -0.38608 -0.35920 -0.34505 -0.33586 -0.32996 -0.32206 -0.30460 -0.28709 -0.28063 -0.27573 -0.25283 -0.19393 0.06593 0.08890 0.10301 0.10709 0.12571 0.12845 0.14006 0.15294 0.16205 0.16448 0.17063 0.17662 0.18812 0.18913 0.19627 0.19948 0.20727 0.21603 0.22782 0.23929 0.26147 0.28254 0.29087 0.29231 0.29963 0.30714 0.32210 0.33905 0.34809 0.36514 0.38376 0.39165 0.43108 0.44030 0.47085 0.49534 0.50231 0.54279 0.71447 0.83552 0.86658 0.87330 0.88185 0.93231 0.96546 0.97474 0.98312 1.01403 1.04676 1.05542 1.07880 1.08880 1.09082 1.11578 1.13891 1.16589 1.20967 1.23255 1.25343 1.29131 1.35117 1.75613 22.48039 22.52670 22.60100 22.63093 22.63895 22.67484 41.54616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V 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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 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 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|20 H 1S|2S|21 H 1S|2S 1.13240 0.85938 0.94343 0.92095 0.93907 1.19191 1.27788 0.15491 0.41528 0.44832 1.17434 0.81417 0.72725 0.53928 0.84791 0.85404 0.90869 0.02250 0.02071 0.16551 1.17446 0.81415 0.74642 0.60385 0.77715 0.87410 0.92066 0.01413 0.13889 0.17841 1.17426 0.81435 0.72572 0.68679 0.92832 0.87288 0.90094 0.23877 0.15218 0.19914 1.17427 0.81434 0.72443 0.69415 0.88419 0.90232 0.91328 0.17612 0.20084 0.21843 1.17444 0.81425 0.74703 0.58669 0.75683 0.90064 0.91746 0.01401 0.13372 0.15742 1.17423 0.81435 0.72713 0.67771 0.88583 0.90587 0.92283 0.15933 0.19071 0.22091 0.51457 0.27162 0.51552 0.29808 0.51343 0.31379 0.51165 0.28152 0.51016 0.29724 0.50867 0.24302 0.51074 0.26921 0.51120 0.27793 0.50984 0.28638 0.51517 0.30190 0.51525 0.30092 0.50861 0.29097 0.50895 0.26423 0.50893 0.26328 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C H H H H H H H H H H H H H H -0.283519 -0.074395 -0.242205 -0.693377 -0.702360 -0.202480 -0.678890 0.213816 0.186396 0.172775 0.206833 0.192602 0.248306 0.220047 0.210874 0.203773 0.182932 0.183836 0.200420 0.226822 0.227795 0.00000 7.13396468e-02 4.75137069e-01 2.93769933e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1813 1.2077 0.7467 1.4314 -42.6726 -45.8260 -45.7050 1.0578 1.2863 0.0034 2.0619 -1.0915 -0.9704 1.0578 1.2863 0.0034 14.1321 1.2592 -1.9349 2.6870 -0.1404 -1.5479 0.6403 0.2679 -2.5073 -0.5836 -1325.3923 -259.7525 -100.1453 21.3591 15.6268 1.7198 -2.0647 -0.1883 1.5111 -270.2053 -240.4367 -63.0638 2.6931 4.6461 1.4151 0 -311.8238606 9.74E-9 2.506E-5 1.532975,-0.8114744,-0.7215006,0.7864749,0.9563249,0.0025122 C01 [X(C6H14O1)] 0.0713396 0.4751371 0.2937699 @ 0.000019154 0.000070983 0.000028734 -0.000018937 -0.000010082 0.000009975 0.000058281 -0.000057803 -0.000036098 0.000001171 0.000013978 0.000028195 0.000029110 -0.000002370 -0.000012208 -0.000104446 -0.000069913 -0.000036896 -0.000001390 0.000003458 -0.000001639 0.000011546 0.000004956 -0.000009784 -0.000010929 0.000022709 -0.000011870 -0.000010943 0.000017302 0.000019381 -0.000007711 -0.000008768 -0.000002400 -0.000002775 -0.000000949 0.000010127 0.000010503 -0.000012812 0.000003542 -0.000003883 -0.000010665 0.000001993 -0.000001886 0.000015023 -0.000013980 0.000002352 0.000020708 0.000007496 0.000015964 0.000020869 -0.000007985 0.000011649 0.000006961 0.000020569 0.000004286 0.000007035 0.000010325 -0.000003411 -0.000017258 0.000003324 0.000002295 -0.000013363 -0.000010804 88.06360000000001 AuxInfo=1/0/N:7,4,5,6,3,2,1/E:(2,3)/rA:21OCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1;s6;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000069386 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 88.06360000000001 0 1 AuxInfo=1/0/N:7,4,5,6,3,2,1/E:(2,3)/rA:21OCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1;s6;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2696.inp" -scrdir="/scratch/" chk=000069386-Freq.chk nprocshared=4 mem=3GB #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 000069386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000104 0.000026 0.011923 0.003537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.979542e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 321.4657582474 98 224 98 29 29 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,4,5,6,3,2,1/E:(2,3)/rA:21OCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1;s6;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.438985 0.000000 1.467207 1.538594 0.000000 2.946601 1.545156 2.542260 0.000000 3.804907 1.546799 2.526085 2.556825 0.000000 1.468051 3.777182 2.442957 4.285670 4.966332 0.000000 2.419021 4.850110 3.759426 5.101646 6.212396 1.528792 0.000000 2.611560 1.108783 2.142503 2.167857 2.174277 4.004139 4.872730 0.000000 2.121999 2.192129 1.114556 3.513202 2.725018 2.715647 4.101543 2.513963 0.000000 2.126393 2.189662 1.115972 2.780793 2.820021 2.692205 4.090639 3.079673 1.804387 0.000000 3.917364 2.198389 3.507384 1.105702 2.831269 5.314653 6.039373 2.506041 4.364004 3.816307 0.000000 3.414494 2.195389 2.839216 1.107901 2.799671 4.538391 5.460510 3.096042 3.838727 2.621775 1.789143 0.000000 2.567901 2.189633 2.754661 1.103158 3.514879 3.850937 4.378971 2.523092 3.796776 3.068778 1.794831 1.791065 0.000000 4.622051 2.195455 3.494065 2.795992 1.105234 5.898220 7.038229 2.532064 3.748929 3.829009 2.619029 3.122283 3.818972 0.000000 4.101393 2.210199 2.783710 3.528079 1.106581 5.111141 6.417796 2.525546 2.516222 3.196739 3.837701 3.830714 4.373365 1.787707 0.000000 4.170066 2.200061 2.799768 2.831857 1.107546 5.166805 6.502375 3.103086 3.083059 2.637069 3.219243 2.621636 3.828633 1.785216 1.791230 0.000000 2.122936 4.117790 2.699894 4.948972 5.104138 1.113963 2.189490 4.251640 2.493319 3.043991 5.946227 5.240189 4.672561 6.091205 5.005705 5.352090 0.000000 2.121696 4.095861 2.699321 4.431500 5.140176 1.113850 2.190229 4.582313 3.085657 2.466080 5.523780 4.406975 4.072730 6.118429 5.369994 5.100132 1.799050 0.000000 3.391680 5.826816 4.603075 6.115651 7.112500 2.178949 1.105397 5.896910 4.819881 4.799350 7.088633 6.379641 5.417381 7.997357 7.250733 7.327162 2.536081 2.537068 0.000000 2.670269 4.942257 4.050306 4.850165 6.384125 2.175215 1.103730 5.029641 4.642240 4.278408 5.743248 5.154800 3.977869 7.125453 6.766343 6.623890 3.105987 2.536490 1.793904 0.000000 2.670408 4.959130 4.049597 5.323271 6.354020 2.174988 1.103675 4.731041 4.272771 4.632535 6.147141 5.877826 4.585744 7.100907 6.481491 6.817330 2.535487 3.106282 1.794097 1.788074 0.000000 C6H14O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,4,5,6,3,2,1/E:(2,3)/rA:21OCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1;s6;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 6.1141275 1.0912411 0.9836560 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= 2485 NPrTT= 12124 LenC2= 2416 LenP2D= 8653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 5.29D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -311.618900360353 -311.680975680699 -0.062075320347 -311.817752978754 -0.136777298054 -311.820182352396 -0.002429373642 -311.823782651319 -0.003600298924 -311.823815817554 -0.000033166234 -311.823818104429 -0.000002286876 -311.823857992924 -0.000039888495 -311.823858048161 -0.000000055237 -311.823858062168 -0.000000014007 -311.823858070448 -0.000000008279 -311.823858070537 -0.000000000089 -311.823858070559 -0.000000000022 -311.823858070555 0.000000000004 -311.823858071 14 3.101410249110e+02 -1.368711441947e+03 4.252808007182e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12759248. IVT= 48748 IEndB= 48748 NGot= 402653184 MDV= 390835911 LenX= 390835911 LenY= 390825866 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= 4851 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12758240. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.03D-15 1.52D-09 XBig12= 5.96D+01 2.31D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.03D-15 1.52D-09 XBig12= 4.65D+00 4.12D-01. 63 vectors produced by pass 2 Test12= 3.03D-15 1.52D-09 XBig12= 4.69D-03 8.81D-03. 63 vectors produced by pass 3 Test12= 3.03D-15 1.52D-09 XBig12= 3.59D-07 6.27D-05. 20 vectors produced by pass 4 Test12= 3.03D-15 1.52D-09 XBig12= 7.70D-12 2.95D-07. 3 vectors produced by pass 5 Test12= 3.03D-15 1.52D-09 XBig12= 4.11D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 275 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.196 -1.010 66.034 -0.340 -0.137 60.143 109.790 -0.108 100.120 -0.635 -1.648 98.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT358.900S Sat Jun 3 12:44:46 2017 -18.74919 -9.93616 -9.93062 -9.89633 -9.88100 -9.88034 -9.86921 -0.91909 -0.72095 -0.67314 -0.60563 -0.59422 -0.53758 -0.49626 -0.43237 -0.42144 -0.39754 -0.38608 -0.35920 -0.34505 -0.33586 -0.32996 -0.32206 -0.30460 -0.28709 -0.28063 -0.27573 -0.25283 -0.19393 0.06593 0.08890 0.10301 0.10709 0.12571 0.12845 0.14006 0.15294 0.16205 0.16448 0.17063 0.17662 0.18812 0.18913 0.19627 0.19948 0.20727 0.21603 0.22782 0.23929 0.26147 0.28254 0.29087 0.29231 0.29964 0.30714 0.32210 0.33905 0.34809 0.36514 0.38376 0.39165 0.43108 0.44031 0.47085 0.49534 0.50232 0.54279 0.71447 0.83552 0.86658 0.87330 0.88185 0.93231 0.96546 0.97474 0.98312 1.01403 1.04676 1.05542 1.07880 1.08880 1.09082 1.11578 1.13891 1.16589 1.20967 1.23255 1.25343 1.29131 1.35117 1.75613 22.48039 22.52670 22.60100 22.63093 22.63895 22.67484 41.54616 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C H H H H H H H H H H H H H H -0.283525 -0.074381 -0.242198 -0.693392 -0.702358 -0.202471 -0.678888 0.213812 0.186394 0.172773 0.206836 0.192605 0.248308 0.220045 0.210873 0.203770 0.182930 0.183834 0.200418 0.226821 0.227793 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 -0.283525 0.139432 0.116969 -0.045643 -0.067669 0.164292 -0.023855 0.00000 -6.49973062e-02 -4.75186452e-01 2.95136577e-01 8.51960241e+01 -1.01007810e+00 6.60344961e+01 -3.40127721e-01 -1.36855661e-01 6.01432141e+01 -25.1452 -11.2499 -7.5499 0.0005 0.0008 0.0010 55.3335 66.9005 121.6802 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.9997 66.8775 121.6735 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