Gaussian 09 GINC-KIMIK2068 CBGUSER 000032240 EM64L-G09RevD.01 1-May-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 112.08500000000001 0 1 AuxInfo=1/0/N:9,6,7,8,3,5,4,2,1/E:(2,3)/CRV:4.3,6.3,7.3,9.1/rA:21O1CCC3C3CCC3CHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s2;s4s5;s5;s3;s3;s6;s6;s6;s7;s7;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21601.inp" -scrdir="/scratch/" chk=000032240.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 000032240 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 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 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 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 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 R21 1 2 2 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 9 9 9 4 3 4 6 7 5 10 11 8 8 9 12 13 14 15 16 17 18 19 20 21 1.2227 1.5402 1.5162 1.5284 1.5285 1.5009 1.0961 1.0961 1.4689 1.3351 1.4893 1.096 1.0954 1.0961 1.0962 1.0955 1.096 1.0761 1.095 1.0945 1.0945 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 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 A38 A39 3 3 3 4 4 6 2 2 2 5 5 10 1 1 2 3 3 8 2 2 2 12 12 13 2 2 2 15 15 16 4 4 5 5 5 5 19 19 20 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 4 6 7 6 7 7 5 10 11 10 11 11 2 8 8 8 9 9 12 13 14 13 14 14 15 16 17 16 17 17 5 18 18 19 20 21 20 21 21 102.1385 111.8055 111.7974 109.9061 109.8787 110.972 104.7893 111.9498 111.9601 110.179 110.1601 107.806 125.4617 122.5814 111.9569 115.008 119.7528 125.2392 111.1742 111.0817 111.3528 107.9753 107.0573 108.0227 111.359 111.078 111.1728 108.0289 107.0513 107.974 106.107 125.2994 128.5936 111.7103 110.3563 110.3592 107.8972 107.8957 108.5136 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 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 4 4 4 6 6 6 7 7 7 3 3 6 6 7 7 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 6 6 6 2 2 10 10 11 11 1 1 2 2 3 3 9 9 3 3 3 8 8 8 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 5 10 11 5 10 11 5 10 11 1 8 1 8 1 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 8 9 8 9 8 9 5 18 5 18 4 18 4 18 19 20 21 19 20 21 -0.1753 -119.5853 119.2175 -117.6371 122.9529 1.7557 117.2508 -2.1592 -123.3565 -179.8647 0.1685 -61.0498 118.9834 61.342 -118.6248 176.9612 -62.7727 57.6741 64.271 -175.4629 -55.0161 -57.4709 62.7953 -176.758 -57.6395 62.8167 -176.9222 55.0301 175.4863 -64.2526 176.788 -62.7558 57.5053 0.1444 -179.8965 120.7357 -59.3051 -120.4493 59.5099 179.9434 -0.0685 -0.0887 179.8994 -0.0385 179.974 -179.995 0.0174 -179.9746 59.9901 -59.9393 -0.0199 -120.0553 120.0154 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|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-06 123 126 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= 3081 NPrTT= 15450 LenC2= 3017 LenP2D= 11089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.65D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00357 0.00389 0.00429 0.00808 0.00907 0.01294 0.01446 0.02168 0.04041 0.04117 0.05139 0.05543 0.05545 0.05653 0.05674 0.05676 0.07124 0.07319 0.07617 0.08773 0.09214 0.12655 0.15026 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16134 0.16231 0.17909 0.23231 0.24510 0.25173 0.28440 0.28822 0.29564 0.29672 0.31681 0.33929 0.34013 0.34109 0.34119 0.34122 0.34130 0.34149 0.34185 0.34193 0.34237 0.34297 0.34446 0.35023 0.37023 0.56032 0.91509 RFO step: Lambda=-1.29579591D-06. 1 2 0.00091692 0.00000086 0.00000091 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A38 A39 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.38688 2.94855 2.94697 2.93044 2.93068 2.88353 2.09483 2.09488 2.79238 2.58930 2.84090 2.08743 2.09022 2.08992 2.08992 2.09022 2.08743 2.06588 2.08341 2.09359 2.09360 1.80703 1.96517 1.96473 1.90104 1.90037 1.92057 1.84798 1.95400 1.95360 1.92849 1.92805 1.85320 2.17061 2.21991 1.89267 1.94528 2.11750 2.22040 1.91814 1.92946 1.94407 1.89638 1.88396 1.89054 1.94406 1.92938 1.91812 1.89057 1.88405 1.89637 1.93181 2.14285 2.20852 1.95894 1.93156 1.93157 1.89169 1.89167 1.85477 -0.00143 -2.10413 2.10049 -2.05186 2.12863 0.05006 2.04799 -0.05470 -2.13327 -3.13997 0.00124 -1.04522 2.09598 1.04930 -2.09267 3.00003 -1.18991 0.91296 1.00607 3.09932 -1.08100 -1.07592 1.01732 3.12019 -0.91221 1.19064 -2.99937 1.08110 -3.09924 -1.00606 -3.11969 -1.01684 1.07633 0.00122 -3.14065 2.12044 -1.02144 -2.11727 1.02405 3.14064 -0.00096 -0.00056 3.14103 -0.00043 3.14118 3.14147 -0.00012 -3.14129 1.02605 -1.02544 -0.00002 -2.11587 2.11583 -0.00027 -0.00027 0.00018 0.00011 0.00010 -0.00008 -0.00004 -0.00005 -0.00003 0.00027 0.00009 -0.00007 -0.00007 -0.00005 -0.00005 -0.00007 -0.00007 -0.00020 -0.00005 -0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00004 0.00005 0.00005 -0.00006 -0.00005 -0.00003 -0.00014 0.00013 0.00002 0.00006 -0.00001 -0.00004 -0.00010 0.00011 0.00010 -0.00002 -0.00002 -0.00009 0.00010 0.00012 -0.00010 -0.00009 -0.00002 -0.00002 -0.00015 0.00023 -0.00008 0.00001 0.00009 0.00009 -0.00008 -0.00008 -0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00005 0.00005 -0.00006 -0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00009 -0.00018 0.00014 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00042 -0.00001 -0.00015 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00006 0.00001 0.00001 -0.00004 0.00025 0.00025 -0.00017 -0.00017 -0.00014 0.00003 0.00013 0.00013 -0.00009 -0.00008 -0.00012 -0.00011 0.00011 0.00000 -0.00010 0.00012 -0.00002 -0.00014 -0.00007 -0.00005 0.00008 0.00012 0.00007 -0.00005 -0.00007 -0.00014 0.00007 0.00012 0.00008 0.00011 0.00005 -0.00016 0.00003 0.00001 0.00001 0.00006 0.00006 -0.00018 0.00003 0.00004 0.00002 0.00013 0.00014 0.00013 -0.00008 -0.00006 -0.00008 0.00000 -0.00003 0.00018 0.00015 -0.00019 -0.00022 -0.00131 -0.00135 -0.00134 -0.00130 -0.00133 -0.00132 -0.00090 -0.00093 -0.00093 0.00134 0.00134 0.00131 0.00132 0.00133 0.00130 0.00092 0.00093 0.00090 -0.00001 -0.00001 0.00011 0.00011 -0.00014 -0.00014 -0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00011 0.00011 0.00000 -0.00011 0.00011 -0.00028 -0.00109 0.00059 0.00040 0.00040 -0.00018 -0.00011 -0.00012 0.00007 0.00052 0.00028 -0.00021 -0.00018 -0.00014 -0.00014 -0.00017 -0.00021 -0.00051 -0.00010 -0.00009 -0.00008 0.00010 0.00012 0.00022 -0.00034 -0.00012 -0.00001 0.00010 0.00055 0.00066 -0.00047 -0.00036 -0.00048 -0.00057 0.00050 0.00008 0.00034 -0.00011 -0.00023 -0.00074 0.00082 0.00072 -0.00021 -0.00026 -0.00036 0.00072 0.00086 -0.00077 -0.00036 -0.00027 -0.00022 -0.00061 0.00129 -0.00068 -0.00004 0.00059 0.00061 -0.00059 -0.00058 -0.00003 -0.00034 -0.00014 -0.00036 -0.00006 0.00015 -0.00007 -0.00032 -0.00012 -0.00033 -0.00139 0.00069 -0.00136 0.00072 -0.00164 0.00044 -0.00036 -0.00058 -0.00001 -0.00034 -0.00056 0.00001 0.00002 -0.00020 0.00037 -0.00019 0.00041 0.00019 -0.00002 0.00058 0.00036 -0.00051 0.00009 -0.00013 -0.00014 0.00009 0.00032 0.00055 -0.00078 -0.00055 0.00133 0.00156 -0.00083 -0.00060 0.00061 0.00036 0.00036 0.00011 -0.00013 0.00024 -0.00047 0.00014 0.00052 -0.00020 -0.00019 -0.00128 0.00073 0.00043 0.00042 -0.00016 -0.00010 -0.00011 -0.00034 0.00051 0.00014 -0.00022 -0.00020 -0.00017 -0.00017 -0.00019 -0.00022 -0.00051 -0.00016 -0.00007 -0.00007 0.00005 0.00037 0.00048 -0.00051 -0.00029 -0.00015 0.00013 0.00068 0.00078 -0.00056 -0.00045 -0.00060 -0.00068 0.00061 0.00007 0.00024 0.00001 -0.00025 -0.00088 0.00075 0.00067 -0.00013 -0.00014 -0.00029 0.00067 0.00079 -0.00091 -0.00030 -0.00015 -0.00014 -0.00049 0.00133 -0.00084 0.00000 0.00059 0.00062 -0.00053 -0.00052 -0.00022 -0.00032 -0.00010 -0.00034 0.00008 0.00029 0.00006 -0.00040 -0.00018 -0.00042 -0.00139 0.00066 -0.00118 0.00088 -0.00184 0.00021 -0.00167 -0.00193 -0.00135 -0.00163 -0.00189 -0.00131 -0.00088 -0.00113 -0.00055 0.00115 0.00176 0.00150 0.00131 0.00191 0.00166 0.00041 0.00102 0.00077 -0.00015 0.00008 0.00043 0.00066 -0.00093 -0.00069 0.00133 0.00156 -0.00080 -0.00057 0.00060 0.00036 0.00035 0.00011 -0.00013 0.00013 -0.00036 0.00014 0.00041 -0.00008 2.38669 2.94727 2.94770 2.93087 2.93110 2.88337 2.09473 2.09477 2.79203 2.58981 2.84104 2.08722 2.09003 2.08975 2.08975 2.09003 2.08722 2.06537 2.08325 2.09352 2.09352 1.80709 1.96554 1.96520 1.90053 1.90008 1.92041 1.84810 1.95468 1.95439 1.92793 1.92760 1.85260 2.16992 2.22052 1.89274 1.94552 2.11752 2.22015 1.91726 1.93020 1.94473 1.89625 1.88382 1.89025 1.94473 1.93017 1.91721 1.89027 1.88390 1.89623 1.93132 2.14419 2.20768 1.95893 1.93216 1.93219 1.89116 1.89115 1.85455 -0.00175 -2.10423 2.10016 -2.05179 2.12892 0.05012 2.04759 -0.05488 -2.13368 -3.14136 0.00190 -1.04640 2.09686 1.04747 -2.09246 2.99836 -1.19183 0.91161 1.00444 3.09743 -1.08231 -1.07680 1.01619 3.11964 -0.91106 1.19239 -2.99787 1.08241 -3.09733 -1.00440 -3.11927 -1.01582 1.07710 0.00107 -3.14057 2.12086 -1.02078 -2.11820 1.02335 -3.14122 0.00059 -0.00136 3.14046 0.00017 3.14154 -3.14137 -0.00001 -3.14141 1.02618 -1.02580 0.00013 -2.11546 2.11574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000272 0.000076 0.003814 0.000917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.540236e-06 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 R21 1 2 2 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 9 9 9 4 3 4 6 7 5 10 11 8 8 9 12 13 14 15 16 17 18 19 20 21 1.2631 1.5603 1.5595 1.5507 1.5508 1.5259 1.1085 1.1086 1.4777 1.3702 1.5033 1.1046 1.1061 1.1059 1.1059 1.1061 1.1046 1.0932 1.1025 1.1079 1.1079 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 A38 A39 3 3 3 4 4 6 2 2 2 5 5 10 1 1 2 3 3 8 2 2 2 12 12 13 2 2 2 15 15 16 4 4 5 5 5 5 19 19 20 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 4 6 7 6 7 7 5 10 11 10 11 11 2 8 8 8 9 9 12 13 14 13 14 14 15 16 17 16 17 17 5 18 18 19 20 21 20 21 21 103.5354 112.5957 112.5705 108.9215 108.8834 110.0403 105.8813 111.956 111.9333 110.4944 110.4689 106.1804 124.3666 127.1915 108.4419 111.4566 121.3241 127.2193 109.9014 110.5497 111.3868 108.6546 107.9429 108.3199 111.3864 110.5451 109.9003 108.3215 107.948 108.6542 110.6847 122.7765 126.5388 112.2388 110.6705 110.671 108.3856 108.3849 106.2702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 4 4 4 6 6 6 7 7 7 3 3 6 6 7 7 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 6 6 6 2 2 10 10 11 11 1 1 2 2 3 3 9 9 3 3 3 8 8 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 5 10 11 5 10 11 5 10 11 1 8 1 8 1 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 8 9 8 9 8 9 5 18 5 18 4 18 4 18 19 20 21 19 20 -0.0822 -120.5577 120.3493 -117.5631 121.9614 2.8684 117.3412 -3.1343 -122.2273 -179.9068 0.0713 -59.887 120.0911 60.1207 -119.9013 171.889 -68.1767 52.3087 57.6435 177.5778 -61.9368 -61.6459 58.2884 178.7737 -52.2656 68.2184 -171.8514 61.9425 -177.5735 -57.6433 -178.7448 -58.2608 61.6694 0.0698 -179.9461 121.492 -58.5239 -121.3106 58.6735 -180.0546 -0.0551 -0.0319 179.9677 -0.0244 179.9761 -180.0073 -0.0068 -179.9824 58.7882 -58.7534 -0.001 -121.2304 -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 = 0.0001|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 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0.22040 -0.43308 0.28821 0.21742 0.47241 0.37834 -0.50719 -0.10413 -0.00644 -0.33231 -0.08195 -0.49226 -1.23811 -0.12972 0.21509 -0.18700 0.86002 -0.45883 -1.31822 -0.05352 -1.20410 -1.48669 0.37721 -0.03691 -0.09979 -0.03148 0.47552 -0.53332 0.01716 0.02902 0.10277 -0.16643 -0.07175 0.02560 -0.02811 -0.12244 -0.00074 0.01053 -0.03197 -0.02622 -0.01170 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85922 0.97388 0.83133 1.24081 1.19457 0.96710 0.34203 0.29779 0.35030 1.17428 0.81395 0.72913 0.46603 0.87172 0.87091 0.87355 -0.02249 0.01880 -0.03839 1.17421 0.81410 0.72384 0.67729 0.87097 0.90247 0.93297 0.07760 0.16196 0.27907 1.17460 0.81373 0.79608 0.33073 0.90339 0.90965 0.68215 0.07037 0.05004 0.17217 1.17450 0.81397 0.77026 0.33461 0.91666 0.93756 0.69675 -0.13587 -0.14831 0.17722 1.17422 0.81425 0.72673 0.70193 0.91761 0.92464 0.88086 0.22695 0.23216 0.15724 1.17423 0.81425 0.72674 0.70189 0.91781 0.92462 0.88054 0.22734 0.23224 0.15673 1.17433 0.81398 0.75139 0.54322 0.91480 0.95404 0.78232 0.17436 0.17033 0.24734 1.17415 0.81429 0.72586 0.71621 0.88773 0.94261 0.92904 0.14361 0.25680 0.22272 0.51430 0.24432 0.51426 0.24419 0.51198 0.24303 0.51456 0.26695 0.51466 0.26284 0.51464 0.26281 0.51454 0.26695 0.51198 0.24303 0.51661 0.19264 0.51339 0.24596 0.51062 0.25563 0.51060 0.25567 -2.8509 3.2582 -0.0009 4.3294 -53.3939 -58.7384 -54.2788 5.3001 -0.0048 0.0061 2.0764 -3.2680 1.1916 5.3001 -0.0048 0.0061 -9.7903 -4.0731 0.0347 -13.4006 1.2019 -0.0123 0.4761 -3.3441 -0.0163 -0.0050 -918.8184 -450.0517 -237.0681 -1.6384 -0.0551 19.5324 -0.0088 -0.0239 0.0141 -236.6031 -195.9216 -112.3504 0.0148 0.0156 -11.6161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,6,7,8,3,5,4,2,1/E:(2,3)/CRV:4.3,6.3,7.3,9.1/rA:21O1CCC3C3CCC3CHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s2;s4s5;s5;s3;s3;s6;s6;s6;s7;s7;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.500219 0.000000 3.675397 1.560303 0.000000 1.263081 1.559470 2.450607 0.000000 3.558336 2.462912 1.525898 2.343348 0.000000 3.067025 1.550724 2.588173 2.530824 3.573820 0.000000 3.068080 1.550847 2.587896 2.530324 3.571601 2.541284 0.000000 2.456678 2.464422 2.394873 1.477662 1.370201 3.546630 3.544574 0.000000 4.973382 3.902958 2.640748 3.808197 1.503342 4.919307 4.916513 2.574761 0.000000 4.401084 2.226389 1.108534 3.227276 2.177536 3.357556 2.602421 3.149796 2.932741 0.000000 4.398731 2.226125 1.108563 3.225579 2.177234 2.602379 3.358853 3.148420 2.933363 1.772751 0.000000 2.795355 2.188866 3.535304 2.744395 4.363363 1.104623 2.794069 4.026072 5.789182 4.264166 3.686664 0.000000 4.091850 2.198266 2.912477 3.504059 4.192083 1.106098 2.777059 4.431204 5.410464 3.429271 2.691894 1.795904 0.000000 3.386402 2.208763 2.800378 2.803124 3.503353 1.105936 3.515772 3.503946 4.702844 3.762108 2.526843 1.787732 1.793196 0.000000 3.388391 2.208866 2.799667 2.802532 3.499314 3.515739 1.105935 3.500426 4.697599 2.527791 3.762938 3.815225 3.795338 4.382605 0.000000 4.092514 2.198315 2.912407 3.503663 4.190369 2.776800 1.106096 4.429647 5.408165 2.690696 3.431889 3.136991 2.552995 3.795274 1.793212 0.000000 2.796309 2.188959 3.535074 2.743729 4.361359 2.794278 1.104621 4.024000 5.786606 3.686833 4.265129 2.592082 3.137666 3.815283 1.787789 1.795897 0.000000 2.834332 3.510135 3.454781 2.264429 2.203678 4.504547 4.502176 1.093215 2.947678 4.153301 4.151801 4.860290 5.451363 4.360934 4.356844 5.449488 4.857779 0.000000 5.199449 4.629539 3.572950 4.180615 2.174876 5.657197 5.654049 2.750297 1.102492 3.927820 3.927920 6.424274 6.277170 5.371178 5.365336 6.274559 6.421243 2.688162 0.000000 5.587109 4.298444 2.932050 4.402533 2.159462 5.455813 5.023242 3.294495 1.107882 2.791187 3.307643 6.355107 5.808088 5.407194 4.627941 5.402143 5.980159 3.715147 1.792595 0.000000 5.586874 4.298925 2.931820 4.402607 2.159471 5.027023 5.454176 3.294490 1.107884 3.305831 2.791610 5.983881 5.405728 4.634078 5.403062 5.807123 6.353886 3.715081 1.792589 1.772730 0.000000 2.4479445 1.3065373 1.0600978 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= 113 113 113 113 113 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 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= 3081 NPrTT= 15450 LenC2= 3012 LenP2D= 11021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.82D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.489676090335 -386.578351563039 -0.088675472704 -386.653656592805 -0.075305029766 -386.173057176711 0.480599416093 -386.695082574633 -0.522025397921 -386.738414715187 -0.043332140555 -386.739893181529 -0.001478466342 -386.739980914128 -0.000087732598 -386.739986059423 -0.000005145295 -386.739846150498 0.000139908924 -386.739846125656 0.000000024843 -386.739846225960 -0.000000100305 -386.739846286642 -0.000000060682 -386.739846294174 -0.000000007532 -386.739846294671 -0.000000000497 -386.739846294709 -0.000000000038 -386.739846294711 -0.000000000002 -386.739846295 17 3.854206761814e+02 -1.813181296749e+03 5.845760190603e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22528781. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12162364e+00 1.28187230e+00 -3.66963467e-04 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.051449253 -0.041840635 0.000030761 -0.003807772 0.012247157 0.000091688 0.002158684 -0.000202182 -0.000089443 -0.024760664 -0.003316684 -0.000082920 -0.037625584 0.020512295 0.000058607 0.005003634 -0.000759672 0.005408974 0.004956935 -0.000749750 -0.005455842 0.018874131 0.002364511 -0.000020919 -0.003068621 -0.004098897 0.000003814 -0.001627703 0.006013602 -0.004351974 -0.001588242 0.005954023 0.004385699 0.004685308 -0.003483838 -0.001049009 0.000837782 0.006773368 -0.000439260 -0.003645397 -0.001025313 0.005529478 -0.003672092 -0.001001773 -0.005482138 0.000828966 0.006729922 0.000437215 0.004672055 -0.003473924 0.001044100 -0.002668527 -0.009195303 -0.000004998 -0.003291151 -0.004263424 -0.000007397 -0.003859341 0.006422753 -0.004766216 -0.003851655 0.006393764 0.004759780 0.051449253 0.011388298 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -386.750572903375 -386.750934266527 -0.000361363152 -386.750924736973 0.000009529553 -386.750936472529 -0.000011735556 -386.750778712686 0.000157759843 -386.750778644617 0.000000068070 -386.750778781294 -0.000000136677 -386.750778855497 -0.000000074203 -386.750778862110 -0.000000006612 -386.750778862446 -0.000000000337 -386.750778862524 -0.000000000078 -386.750778862530 -0.000000000006 -386.750778863 12 3.847416503095e+02 -1.796719603808e+03 5.767717405633e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22527260. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 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 V V V V V V V V V V V -18.740168 -9.970745 -9.940828 -9.918893 -9.910404 -9.909201 -9.905183 -9.885989 -9.885951 -0.932969 -0.786671 -0.715387 -0.661338 -0.626630 -0.617893 -0.551445 -0.494331 -0.461497 -0.419346 -0.417330 -0.392636 -0.378540 -0.377151 -0.373993 -0.357756 -0.340296 -0.326468 -0.325443 -0.316246 -0.309345 -0.291361 -0.286938 -0.232972 -0.187316 -0.080266 0.014675 0.075786 0.083899 0.106637 0.115817 0.123546 0.125450 0.133286 0.145478 0.148572 0.157265 0.159917 0.162739 0.170799 0.190762 0.193674 0.202444 0.206764 0.215178 0.227880 0.235877 0.253332 0.256592 0.295832 0.310753 0.320296 0.320910 0.331130 0.351540 0.358855 0.386220 0.387413 0.417760 0.425208 0.435947 0.443175 0.462337 0.477927 0.507871 0.523651 0.531857 0.546313 0.566479 0.627122 0.642660 0.675452 0.691192 0.783840 0.789266 0.837880 0.876272 0.909057 0.940595 0.949670 0.969157 0.984954 1.043084 1.049892 1.073058 1.081879 1.088501 1.137318 1.143128 1.148301 1.244104 1.272814 1.276342 1.302647 1.417971 1.728326 22.355537 22.499488 22.560782 22.619616 22.634179 22.651367 22.699507 22.710014 41.574434 29.117107 15.955706 15.956995 15.958902 15.955799 15.955944 15.953391 15.956493 15.956830 2.630644 1.467652 1.437268 1.445791 1.470626 1.337245 1.574096 1.342037 1.361685 1.298715 0.924891 1.085790 1.002198 1.403438 1.169245 1.096062 1.743123 1.424918 1.094300 1.334548 1.492342 1.360777 1.372189 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-14.5778 3.2050 0.0166 -0.1558 -2.9489 0.0147 -0.0088 -951.9853 -463.8318 -240.9393 0.6995 0.0948 24.5599 -0.0563 0.1131 -0.0105 -246.3173 -204.9776 -115.6310 -0.0151 0.0716 -11.1956 0 -386.7507789 6.016E-9 1.375E-4 1.940747,-2.5228445,0.5820975,3.8483249,-0.0004349,-0.0003496 C01 [X(C8H12O1)] -1.2755268 1.3098259 0.0007287 @ -0.000102029 0.000272690 -0.000028953 -0.000276631 0.000186083 -0.000050698 0.000386821 -0.000162014 0.000013259 0.000047737 -0.000348378 0.000084686 0.000048041 0.000306099 0.000003233 -0.000010226 0.000053428 0.000071974 -0.000005243 0.000069944 -0.000058417 0.000160407 -0.000613400 -0.000027309 0.000062955 0.000074658 0.000006556 -0.000082398 -0.000012860 0.000061519 -0.000084822 -0.000008180 -0.000070601 -0.000073267 0.000025358 -0.000031778 0.000014208 -0.000070662 0.000071984 0.000082237 0.000044160 -0.000003918 0.000083674 0.000043083 0.000003421 0.000015622 -0.000070418 -0.000075362 -0.000073175 0.000024471 0.000033734 -0.000045726 0.000246893 -0.000001457 -0.000012631 0.000056187 -0.000000571 -0.000066982 -0.000059101 0.000030368 -0.000068572 -0.000058041 -0.000031670 112.08500000000001 AuxInfo=1/0/N:9,6,7,8,3,5,4,2,1/E:(2,3)/CRV:4.3,6.3,7.3,9.1/rA:21O1CCC3C3CCC3CHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s2;s4s5;s5;s3;s3;s6;s6;s6;s7;s7;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000032240 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:9,6,7,8,3,5,4,2,1/E:(2,3)/CRV:4.3,6.3,7.3,9.1/rA:21O1CCC3C3CCC3CHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s2;s4s5;s5;s3;s3;s6;s6;s6;s7;s7;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-457.inp" -scrdir="/scratch/" chk=000032240-Freq.chk nprocshared=8 mem=31GB #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 000032240 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 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 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 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 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| 0.000617 0.000136 0.005288 0.002187 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.942767e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 448.4554430926 114 264 114 34 34 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 0 112.08500000000001 AuxInfo=1/0/N:9,6,7,8,3,5,4,2,1/E:(2,3)/CRV:4.3,6.3,7.3,9.1/rA:21O1CCC3C3CCC3CHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s2;s4s5;s5;s3;s3;s6;s6;s6;s7;s7;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.500219 0.000000 3.675397 1.560304 0.000000 1.263080 1.559470 2.450607 0.000000 3.558336 2.462913 1.525899 2.343349 0.000000 3.067024 1.550724 2.588173 2.530824 3.573820 0.000000 3.068080 1.550848 2.587896 2.530324 3.571602 2.541284 0.000000 2.456679 2.464422 2.394873 1.477662 1.370201 3.546630 3.544575 0.000000 4.973381 3.902958 2.640747 3.808197 1.503341 4.919306 4.916513 2.574760 0.000000 4.401084 2.226390 1.108534 3.227276 2.177536 3.357556 2.602421 3.149796 2.932741 0.000000 4.398731 2.226125 1.108563 3.225580 2.177234 2.602378 3.358853 3.148420 2.933363 1.772751 0.000000 2.795355 2.188865 3.535304 2.744396 4.363363 1.104622 2.794069 4.026072 5.789181 4.264166 3.686664 0.000000 4.091851 2.198266 2.912478 3.504060 4.192083 1.106099 2.777059 4.431205 5.410464 3.429272 2.691894 1.795904 0.000000 3.386401 2.208763 2.800379 2.803125 3.503354 1.105936 3.515773 3.503946 4.702844 3.762108 2.526844 1.787732 1.793197 0.000000 3.388391 2.208866 2.799667 2.802531 3.499315 3.515739 1.105935 3.500426 4.697599 2.527791 3.762938 3.815224 3.795338 4.382605 0.000000 4.092514 2.198315 2.912406 3.503663 4.190370 2.776800 1.106096 4.429647 5.408164 2.690696 3.431889 3.136991 2.552994 3.795274 1.793212 0.000000 2.796309 2.188959 3.535073 2.743729 4.361359 2.794278 1.104620 4.024000 5.786605 3.686832 4.265129 2.592082 3.137666 3.815283 1.787788 1.795897 0.000000 2.834332 3.510135 3.454782 2.264430 2.203679 4.504546 4.502176 1.093216 2.947678 4.153301 4.151802 4.860290 5.451364 4.360935 4.356844 5.449489 4.857779 0.000000 5.199450 4.629540 3.572950 4.180615 2.174877 5.657197 5.654050 2.750297 1.102493 3.927821 3.927920 6.424274 6.277171 5.371179 5.365336 6.274560 6.421243 2.688163 0.000000 5.587108 4.298444 2.932050 4.402533 2.159462 5.455812 5.023243 3.294495 1.107882 2.791187 3.307643 6.355106 5.808089 5.407195 4.627941 5.402143 5.980159 3.715147 1.792595 0.000000 5.586873 4.298925 2.931821 4.402607 2.159470 5.027023 5.454177 3.294490 1.107884 3.305830 2.791610 5.983880 5.405728 4.634078 5.403062 5.807123 6.353885 3.715081 1.792588 1.772729 0.000000 C8H12O 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 0 112.08500000000001 AuxInfo=1/0/N:9,6,7,8,3,5,4,2,1/E:(2,3)/CRV:4.3,6.3,7.3,9.1/rA:21O1CCC3C3CCC3CHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s2;s4s5;s5;s3;s3;s6;s6;s6;s7;s7;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.4479448 1.3065373 1.0600979 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= 3081 NPrTT= 15450 LenC2= 3012 LenP2D= 11021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.82D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.511468762417 -386.592325308781 -0.080856546364 -386.635248933803 -0.042923625022 -386.266162980892 0.369085952911 -386.723138603762 -0.456975622870 -386.750376434639 -0.027237830877 -386.750873129204 -0.000496694565 -386.750906783467 -0.000033654263 -386.750919817165 -0.000013033698 -386.750775932665 0.000143884499 -386.750775786691 0.000000145975 -386.750776038213 -0.000000251522 -386.750776080022 -0.000000041808 -386.750776084650 -0.000000004629 -386.750776085063 -0.000000000413 -386.750776085122 -0.000000000059 -386.750776085125 -0.000000000003 -386.750776085 17 3.847416694158e+02 -1.796719664865e+03 5.767717762711e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22527680. IVT= 59368 IEndB= 59368 NGot= 4160749568 MDV= 4139202911 LenX= 4139202911 LenY= 4139189474 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= 6555 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= 4160749240 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22527649. 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= 6555 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= 4.12D-15 1.52D-09 XBig12= 1.69D+02 9.97D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.12D-15 1.52D-09 XBig12= 6.42D+01 1.51D+00. 63 vectors produced by pass 2 Test12= 4.12D-15 1.52D-09 XBig12= 7.74D-02 2.96D-02. 63 vectors produced by pass 3 Test12= 4.12D-15 1.52D-09 XBig12= 3.83D-05 8.55D-04. 29 vectors produced by pass 4 Test12= 4.12D-15 1.52D-09 XBig12= 2.36D-09 9.28D-06. 4 vectors produced by pass 5 Test12= 4.12D-15 1.52D-09 XBig12= 2.37D-13 4.46D-08. 1 vectors produced by pass 6 Test12= 4.12D-15 1.52D-09 XBig12= 1.08D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 286 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.067 8.803 90.340 -0.001 0.009 65.138 183.469 51.410 185.281 0.000 0.022 100.945 (Enter /mnt/data/applications/G09/g09/l716.exe) PT388.200S Mon May 1 00:08:29 2017 -18.74017 -9.97074 -9.94083 -9.91889 -9.91040 -9.90920 -9.90518 -9.88599 -9.88595 -0.93297 -0.78667 -0.71539 -0.66134 -0.62663 -0.61789 -0.55144 -0.49433 -0.46150 -0.41935 -0.41733 -0.39264 -0.37854 -0.37715 -0.37399 -0.35776 -0.34030 -0.32647 -0.32544 -0.31625 -0.30934 -0.29136 -0.28694 -0.23297 -0.18732 -0.08027 0.01468 0.07579 0.08390 0.10664 0.11582 0.12355 0.12545 0.13329 0.14548 0.14857 0.15727 0.15992 0.16274 0.17080 0.19076 0.19367 0.20244 0.20676 0.21518 0.22788 0.23588 0.25333 0.25659 0.29583 0.31075 0.32030 0.32091 0.33113 0.35154 0.35886 0.38622 0.38741 0.41776 0.42521 0.43595 0.44318 0.46234 0.47793 0.50787 0.52365 0.53186 0.54632 0.56648 0.62712 0.64266 0.67545 0.69119 0.78384 0.78927 0.83788 0.87627 0.90906 0.94060 0.94967 0.96916 0.98496 1.04308 1.04989 1.07306 1.08188 1.08850 1.13732 1.14313 1.14830 1.24410 1.27281 1.27634 1.30265 1.41797 1.72833 22.35554 22.49949 22.56078 22.61962 22.63418 22.65137 22.69951 22.71002 41.57443 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 C C H H H H H H H H H H H H -0.217410 0.219222 -0.604268 0.124591 0.441271 -0.737337 -0.737226 -0.494511 -0.803701 0.235466 0.235490 0.244942 0.212576 0.218661 0.218699 0.212625 0.244928 0.274874 0.242493 0.234315 0.234300 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.217410 0.219222 -0.133311 0.124591 0.441271 -0.061158 -0.060974 -0.219637 -0.092593 0.00000 -1.26738308e+00 -1.31769767e+00 1.81568807e-04 1.05066739e+02 8.80255197e+00 9.03403050e+01 -1.08119275e-03 8.84491688e-03 6.51383058e+01 -9.7124 -0.0011 -0.0010 -0.0010 8.3157 11.0227 49.6402 121.7390 166.2795 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 49.4642 121.7301 166.2776 219.0336 223.7663 241.5860 271.5087 286.5166 333.2982 375.7647 426.2844 512.5313 536.2563 603.8244 705.0205 710.2025 861.2491 862.0548 877.8947 902.9888 949.0294 969.9204 995.8989 1010.2876 1018.0427 1114.1695 1130.1027 1152.9692 1202.6968 1222.6157 1225.0536 1289.3508 1318.3369 1374.4910 1392.2607 1394.6908 1446.0728 1458.9317 1459.9649 1461.2653 1470.1430 1478.3209 1488.7208 1623.0188 1635.2114 2967.2013 2971.3453 2973.4672 2976.6402 3015.8805 3040.4422 3067.9173 3072.0488 3082.6297 3086.9567 3094.3567 3174.2682 2.6826 1.2582 2.5107 1.7965 1.3047 1.3396 2.7504 1.8991 2.6312 2.1579 2.1058 3.1449 4.0736 5.6917 3.5820 3.3198 3.2590 1.6903 2.4267 1.5045 1.3756 1.8139 1.4527 1.2941 1.3939 1.7269 2.1978 2.3038 1.7889 2.0886 3.0553 2.3588 3.0262 1.1849 1.2041 1.2610 1.0938 1.0469 1.0827 1.0467 1.0499 1.0580 1.0579 9.6355 6.4012 1.0448 1.0495 1.0345 1.0390 1.1005 1.0955 1.1007 1.0997 1.1002 1.0994 1.0986 1.0979 0.0039 0.0110 0.0409 0.0508 0.0385 0.0461 0.1195 0.0919 0.1722 0.1795 0.2255 0.4867 0.6902 1.2227 1.0490 0.9866 1.4243 0.7401 1.1019 0.7228 0.7300 1.0054 0.8489 0.7782 0.8512 1.2631 1.6538 1.8044 1.5246 1.8394 2.7016 2.3104 3.0988 1.3189 1.3752 1.4452 1.3477 1.3129 1.3598 1.3168 1.3369 1.3623 1.3814 14.9545 10.0846 5.4200 5.4595 5.3892 5.4238 5.8974 5.9669 6.1038 6.1148 6.1597 6.1726 6.1975 6.5179 0.8318 0.0238 1.8172 0.3202 0.2904 1.7553 2.7962 1.8639 0.9623 0.0938 9.9045 3.5364 0.1476 3.0520 5.5340 0.9892 9.9034 14.7094 0.8866 7.6942 5.6329 2.9958 1.7929 1.3072 8.4742 0.8171 42.5034 11.0650 13.0225 2.0586 19.5816 9.3235 26.8500 16.2950 6.3339 37.1910 18.2220 20.3280 22.9026 1.6106 5.7405 14.6497 10.7462 276.7071 16.2838 3.0740 37.2153 35.8813 30.2376 13.1789 17.3838 19.3255 48.3667 3.9193 30.6282 21.0116 6.3618 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 0.05 0.00 0.00 0.19 0.00 0.00 0.05 0.00 0.00 -0.03 -0.17 0.01 -0.06 0.17 -0.01 -0.06 0.00 0.00 -0.09 0.00 0.00 -0.15 0.01 0.20 0.34 -0.01 -0.20 0.34 -0.17 0.01 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