Gaussian 09 GINC-KIMIK2032 CBGUSER 000138316 EM64L-G09RevD.01 12-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 184.10459999999995 0 1 AuxInfo=1/0/N:13,14,8,7,6,11,5,9,10,12,3,4,1,2/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26OOOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s8;s2s7;s9s10;s3s4s6;s1;s2;s6;s6;s7;s8;s11;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29333.inp" -scrdir="/scratch/" chk=000138316.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 000138316 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 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 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 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 13 13 13 14 14 14 9 13 10 14 12 26 12 6 7 8 12 15 16 10 17 9 18 11 11 19 20 21 22 23 24 25 1.3612 1.4466 1.3609 1.4465 1.3591 0.981 1.2234 1.4914 1.3948 1.3949 1.5161 1.0968 1.0968 1.3948 1.0853 1.3949 1.0853 1.3949 1.395 1.0872 1.0945 1.0944 1.0942 1.0941 1.0944 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|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 A40 A41 A42 9 10 12 6 6 7 5 5 5 12 12 15 5 5 10 5 5 9 1 1 8 2 2 7 9 9 10 3 3 4 1 1 1 20 20 21 2 2 2 23 23 24 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 26 7 8 8 12 15 16 15 16 16 10 17 17 9 18 18 8 11 11 7 11 11 10 19 19 4 6 6 20 21 22 21 22 22 23 24 25 24 25 25 119.2382 119.2473 111.8575 120.0084 119.9977 119.9939 113.493 109.9672 109.8104 108.1054 108.1569 107.087 120.0088 117.4976 122.4935 120.0056 117.5047 122.4896 120.0075 119.994 119.9985 120.0057 119.9956 119.9987 119.9946 120.0037 120.0017 122.9826 111.8741 125.1432 110.791 110.7905 107.1177 112.2111 107.8493 107.8575 107.1291 110.7896 110.7856 107.8502 107.8485 112.2145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 9 14 14 10 10 10 26 26 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 15 15 16 16 5 5 17 17 5 5 18 18 1 1 8 8 2 2 7 7 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 13 13 13 10 10 14 14 14 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 8 11 20 21 22 7 11 23 24 25 4 6 12 15 16 12 15 16 10 17 10 17 9 18 9 18 3 4 3 4 3 4 2 11 2 11 1 11 1 11 10 19 10 19 9 19 9 19 -0.0105 179.9633 62.5911 -62.6256 179.978 0.0013 -179.9526 -179.9808 62.6253 -62.5912 0.0253 179.961 -89.9875 148.7842 31.1931 90.0063 -31.222 -148.8131 179.9971 0.1632 0.0033 -179.8307 -179.9984 -0.154 -0.0046 179.8399 177.7036 -2.3624 -60.0298 119.9042 55.5999 -124.4661 -179.956 -0.002 -0.1306 179.8234 179.9783 0.0045 0.1419 -179.8319 -179.9771 0.012 -0.0033 179.9858 179.956 -0.0331 0.002 -179.9871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5403 LenP2D= 18332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.28D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00538 0.00833 0.01043 0.01076 0.01651 0.02035 0.02156 0.02156 0.02156 0.02157 0.02157 0.02161 0.02165 0.02167 0.02207 0.02227 0.03913 0.04968 0.06385 0.09172 0.09914 0.10290 0.10605 0.10611 0.13034 0.13879 0.15277 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16088 0.16751 0.18606 0.21967 0.23377 0.23493 0.23791 0.24997 0.25000 0.25018 0.25127 0.25448 0.28474 0.30750 0.33423 0.33730 0.34064 0.34087 0.34297 0.34304 0.34308 0.34334 0.34557 0.35124 0.35361 0.35963 0.37490 0.38698 0.42358 0.42491 0.42951 0.46468 0.46486 0.47761 0.51002 0.51729 0.52735 0.56858 0.88400 RFO step: Lambda=-3.26980169D-06. 1 2 3 0.00162185 0.00000473 0.00000000 0.00000361 0.00000184 0.00000184 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A40 A41 A42 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 2.65497 2.76704 2.65514 2.76700 2.66416 1.88171 2.35451 2.86907 2.67051 2.67015 2.88352 2.09096 2.08979 2.68072 2.06687 2.68062 2.06681 2.66462 2.66456 2.06425 2.09327 2.09266 2.07802 2.07802 2.09272 2.09328 2.05183 2.05193 1.90073 2.08870 2.09005 2.10439 1.99109 1.94450 1.94654 1.86301 1.86662 1.84348 2.08171 2.08638 2.11506 2.08171 2.08624 2.11519 2.16783 2.00652 2.10883 2.16790 2.00657 2.10872 2.08099 2.10106 2.10113 2.12636 1.91157 2.24520 1.94467 1.94345 1.83357 1.91282 1.91323 1.91457 1.83359 1.94354 1.94477 1.91444 1.91324 1.91274 -0.02605 3.11835 1.08347 -1.05799 -3.12934 0.02495 -3.11950 3.13023 1.05899 -1.08252 -0.00002 3.13192 -1.57746 2.59488 0.53970 1.55454 -0.55631 -2.61149 3.12735 -0.00540 -0.00457 -3.13731 -3.12698 0.00355 0.00492 3.13546 3.10163 -0.05046 -1.02598 2.10511 0.94078 -2.21132 -3.14023 0.00437 -0.00764 3.13696 3.13947 -0.00509 0.00912 -3.13544 -3.13942 -0.00092 0.00488 -3.13981 3.13982 0.00133 -0.00452 3.14018 -0.00045 -0.00008 -0.00045 -0.00009 -0.00014 -0.00002 0.00023 0.00013 0.00037 0.00036 0.00022 0.00006 0.00009 0.00025 0.00021 0.00023 0.00020 0.00024 0.00023 0.00008 0.00003 0.00003 0.00018 0.00018 0.00003 0.00003 0.00016 0.00015 0.00012 0.00004 0.00001 -0.00005 -0.00001 0.00001 -0.00006 -0.00003 0.00011 -0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00004 0.00002 -0.00007 0.00004 0.00003 -0.00007 0.00013 -0.00007 -0.00007 0.00021 -0.00014 -0.00007 0.00000 0.00000 0.00011 0.00000 -0.00006 -0.00005 0.00011 0.00000 -0.00001 -0.00005 -0.00005 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00011 0.00013 -0.00007 -0.00002 0.00002 -0.00006 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00015 0.00012 -0.00017 0.00010 -0.00014 0.00013 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00089 -0.00071 -0.00090 -0.00071 -0.00152 0.00001 0.00069 0.00033 0.00032 0.00032 0.00065 0.00011 0.00017 0.00043 0.00033 0.00044 0.00032 0.00027 0.00028 0.00017 0.00022 0.00023 0.00021 0.00021 0.00023 0.00022 0.00017 0.00018 0.00094 0.00003 -0.00001 -0.00001 -0.00007 -0.00004 -0.00009 0.00001 0.00020 0.00000 0.00007 0.00023 -0.00030 0.00007 0.00023 -0.00031 0.00016 0.00005 -0.00022 0.00017 0.00005 -0.00022 0.00030 -0.00015 -0.00016 0.00057 0.00019 -0.00076 0.00021 0.00020 0.00018 -0.00043 -0.00004 -0.00010 0.00018 0.00020 0.00021 -0.00009 -0.00004 -0.00043 0.00129 0.00115 -0.00106 -0.00080 -0.00089 -0.00121 -0.00110 0.00083 0.00073 0.00099 -0.00251 0.00295 0.00075 0.00082 0.00090 0.00095 0.00102 0.00110 0.00016 0.00034 -0.00004 0.00014 -0.00017 -0.00033 0.00003 -0.00013 -0.00240 0.00354 -0.00249 0.00345 -0.00239 0.00355 0.00023 0.00012 0.00005 -0.00006 -0.00024 -0.00009 -0.00008 0.00006 0.00030 0.00017 0.00017 0.00004 -0.00029 -0.00016 -0.00019 -0.00005 -0.00033 0.00022 -0.00033 0.00020 0.00052 -0.00014 -0.00042 -0.00001 0.00038 0.00038 0.00012 0.00006 0.00001 0.00008 0.00019 0.00004 0.00018 0.00016 0.00012 0.00006 -0.00016 -0.00017 0.00029 0.00029 -0.00017 -0.00016 0.00079 0.00074 0.00020 0.00007 0.00012 -0.00019 -0.00001 -0.00030 -0.00025 0.00021 0.00042 -0.00003 0.00015 -0.00037 0.00023 0.00015 -0.00039 0.00024 -0.00006 0.00028 -0.00022 -0.00009 0.00031 -0.00022 0.00033 -0.00017 -0.00017 0.00040 -0.00044 0.00004 -0.00021 -0.00018 0.00059 0.00051 -0.00041 -0.00033 0.00059 -0.00016 -0.00022 -0.00034 -0.00040 0.00050 -0.00185 -0.00162 0.00180 0.00142 0.00155 0.00165 0.00146 -0.00139 -0.00126 -0.00164 -0.00015 -0.00012 -0.00285 -0.00289 -0.00249 -0.00247 -0.00251 -0.00211 0.00034 0.00004 -0.00005 -0.00035 -0.00030 -0.00013 0.00009 0.00025 -0.00236 -0.00233 -0.00260 -0.00257 -0.00235 -0.00232 -0.00017 0.00002 0.00014 0.00033 0.00014 -0.00011 -0.00002 -0.00027 -0.00014 -0.00029 0.00008 -0.00006 0.00014 0.00028 -0.00004 0.00011 -0.00122 -0.00049 -0.00123 -0.00052 -0.00101 -0.00013 0.00027 0.00031 0.00070 0.00070 0.00077 0.00017 0.00018 0.00051 0.00052 0.00049 0.00050 0.00042 0.00040 0.00023 0.00006 0.00006 0.00049 0.00049 0.00006 0.00006 0.00096 0.00092 0.00114 0.00010 0.00011 -0.00020 -0.00008 -0.00034 -0.00034 0.00021 0.00063 -0.00003 0.00022 -0.00014 -0.00008 0.00022 -0.00015 -0.00007 0.00010 0.00034 -0.00044 0.00008 0.00036 -0.00044 0.00064 -0.00032 -0.00032 0.00098 -0.00023 -0.00071 0.00000 0.00002 0.00077 0.00008 -0.00046 -0.00043 0.00077 0.00004 -0.00001 -0.00043 -0.00044 0.00008 -0.00056 -0.00046 0.00075 0.00062 0.00066 0.00044 0.00036 -0.00057 -0.00053 -0.00065 -0.00266 0.00283 -0.00210 -0.00207 -0.00159 -0.00152 -0.00149 -0.00101 0.00050 0.00038 -0.00009 -0.00021 -0.00047 -0.00046 0.00012 0.00013 -0.00477 0.00121 -0.00509 0.00089 -0.00474 0.00124 0.00006 0.00014 0.00019 0.00026 -0.00010 -0.00020 -0.00011 -0.00021 0.00016 -0.00012 0.00026 -0.00002 -0.00015 0.00013 -0.00022 0.00006 2.65375 2.76655 2.65391 2.76648 2.66315 1.88158 2.35478 2.86938 2.67121 2.67085 2.88429 2.09112 2.08997 2.68123 2.06739 2.68111 2.06731 2.66505 2.66496 2.06448 2.09333 2.09272 2.07851 2.07851 2.09279 2.09333 2.05280 2.05285 1.90187 2.08880 2.09016 2.10419 1.99102 1.94416 1.94620 1.86323 1.86725 1.84345 2.08193 2.08624 2.11498 2.08193 2.08609 2.11511 2.16793 2.00686 2.10839 2.16797 2.00693 2.10828 2.08163 2.10074 2.10081 2.12734 1.91134 2.24450 1.94468 1.94347 1.83434 1.91290 1.91278 1.91415 1.83435 1.94358 1.94476 1.91401 1.91279 1.91281 -0.02661 3.11789 1.08422 -1.05737 -3.12867 0.02538 -3.11914 3.12966 1.05846 -1.08317 -0.00268 3.13475 -1.57956 2.59281 0.53810 1.55302 -0.55780 -2.61251 3.12785 -0.00502 -0.00466 -3.13752 -3.12745 0.00309 0.00504 3.13559 3.09686 -0.04925 -1.03107 2.10600 0.93603 -2.21008 -3.14017 0.00451 -0.00745 3.13722 3.13937 -0.00529 0.00901 -3.13565 -3.13926 -0.00104 0.00514 -3.13984 3.13967 0.00146 -0.00474 3.14023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000452 0.000118 0.008191 0.001621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.000427e-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 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 13 13 13 14 14 14 9 13 10 14 12 26 12 6 7 8 12 15 16 10 17 9 18 11 11 19 20 21 22 23 24 25 1.4049 1.4643 1.405 1.4642 1.4098 0.9958 1.246 1.5182 1.4132 1.413 1.5259 1.1065 1.1059 1.4186 1.0937 1.4185 1.0937 1.4101 1.41 1.0924 1.1077 1.1074 1.0996 1.0996 1.1074 1.1077 -DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 A40 A41 A42 9 10 12 6 6 7 5 5 5 12 12 15 5 5 10 5 5 9 1 1 8 2 2 7 9 9 10 3 3 4 1 1 1 20 20 21 2 2 2 23 23 24 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 26 7 8 8 12 15 16 15 16 16 10 17 17 9 18 18 8 11 11 7 11 11 10 19 19 4 6 6 20 21 22 21 22 22 23 24 25 24 25 25 117.5615 117.5667 108.9037 119.6739 119.7509 120.5728 114.0813 111.4115 111.5285 106.7427 106.9496 105.6238 119.2732 119.5409 121.1839 119.2731 119.5326 121.1912 124.2077 114.9653 120.8268 124.2114 114.9677 120.8207 119.2322 120.3816 120.3859 121.8317 109.525 128.6406 111.4216 111.3514 105.0559 109.5962 109.6202 109.697 105.0568 111.3569 111.4272 109.6893 109.6203 109.5917 -DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0 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 13 13 9 9 9 14 14 10 10 10 26 26 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 15 15 16 16 5 5 17 17 5 5 18 18 1 1 8 8 2 2 7 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 9 9 13 13 13 10 10 14 14 14 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 8 11 20 21 22 7 11 23 24 25 4 6 12 15 16 12 15 16 10 17 10 17 9 18 9 18 3 4 3 4 3 4 2 11 2 11 1 11 1 11 10 19 10 19 9 19 9 -1.4924 178.6684 62.0784 -60.6186 -179.2977 1.4293 -178.7341 179.3488 60.6755 -62.0237 -0.001 179.446 -90.3815 148.6758 30.9223 89.0685 -31.8741 -149.6276 179.1837 -0.3091 -0.2618 -179.7546 -179.163 0.2036 0.282 179.6487 177.7103 -2.8913 -58.7844 120.614 53.9025 -126.6991 -179.9221 0.2504 -0.4379 179.7346 179.8782 -0.2915 0.5224 -179.6473 -179.8753 -0.0529 0.2796 -179.898 179.8985 0.0762 -0.2588 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-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 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:13,14,8,7,6,11,5,9,10,12,3,4,1,2/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26OOOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s8;s2s7;s9s10;s3s4s6;s1;s2;s6;s6;s7;s8;s11;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773423 0.000000 6.821789 6.785941 0.000000 5.417146 5.452583 2.270302 0.000000 3.658823 3.658471 3.709098 2.839152 0.000000 4.886928 4.886694 2.383505 2.435336 1.491373 0.000000 4.150915 2.386710 4.516425 3.484424 1.394805 2.500076 0.000000 2.387019 4.150662 4.543371 3.455943 1.394876 2.500002 2.415861 0.000000 1.361177 3.658484 5.845391 4.461828 2.416121 3.781895 2.789739 1.394942 0.000000 3.658718 1.360939 5.824380 4.483846 2.416016 3.781865 1.394847 2.789723 2.416061 0.000000 2.386813 2.386731 6.388252 4.897839 2.789912 4.281285 2.416072 2.416049 1.394892 1.395011 0.000000 5.597731 5.597221 1.359080 1.223443 2.515061 1.516121 3.345772 3.345847 4.575311 4.575171 5.079628 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81546 -18.78562 -18.78550 -18.76371 -10.03837 -9.95729 -9.95719 -9.94673 -9.94654 -9.91756 -9.91007 -9.88762 -9.88641 -9.88626 -1.03892 -0.98159 -0.98006 -0.95126 -0.78464 -0.72844 -0.68871 -0.67219 -0.64196 -0.62962 -0.58522 -0.53228 -0.52869 -0.48509 -0.46220 -0.45105 -0.44190 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13221 0.85949 0.93772 0.88358 1.20566 0.96213 1.30220 0.38712 0.11893 0.46697 1.13221 0.85949 0.93769 0.88348 1.20543 0.96249 1.30225 0.38655 0.11933 0.46695 1.13229 0.85945 0.95111 0.86690 1.01457 1.26829 1.19607 0.20389 0.50902 0.39392 1.13249 0.85919 0.97620 0.83881 1.29767 1.00929 1.08845 0.43698 0.35962 0.20640 1.17434 0.81387 0.75523 0.36380 0.88850 0.93624 0.78262 -0.14906 -0.29028 0.12794 1.17415 0.81408 0.72459 0.71473 0.88551 0.95391 0.89277 0.09984 0.26682 0.16570 1.17421 0.81400 0.74139 0.54695 0.90718 0.93328 0.84159 0.18272 0.17652 0.29964 1.17421 0.81400 0.74152 0.54728 0.90705 0.93351 0.84113 0.18056 0.17757 0.29884 1.17439 0.81398 0.77915 0.24282 0.91502 0.83143 0.82073 -0.04753 -0.12487 0.17667 1.17439 0.81398 0.77916 0.24259 0.91732 0.82929 0.82069 -0.04995 -0.12259 0.17653 1.17420 0.81411 0.73932 0.56032 0.93946 0.89611 0.84564 0.20256 0.11369 0.24911 1.17461 0.81401 0.81042 0.20227 0.82571 0.72109 0.90925 0.07747 0.18637 0.10579 1.17431 0.81431 0.74960 0.68059 0.92347 0.76348 0.96935 0.18657 0.10683 0.18141 1.17431 0.81431 0.74961 0.68052 0.92012 0.76668 0.96955 0.18436 0.10883 0.18156 0.51028 0.23172 0.51030 0.23281 0.52085 0.23095 0.52087 0.23108 0.51014 0.21804 0.51715 0.26051 0.51662 0.25491 0.51606 0.23341 0.51611 0.23321 0.51666 0.25534 0.51712 0.26041 0.47765 0.14246 -2.8732 -0.0296 1.8563 3.4209 -80.1902 -60.1616 -87.3261 0.2575 0.8324 0.2956 -4.2975 15.7310 -11.4335 0.2575 0.8324 0.2956 -77.0953 -0.0433 2.0168 11.2154 0.2897 -22.6242 4.5586 -0.2269 2.4225 -0.7116 -1861.9255 -1441.8200 -249.9950 -1.1198 157.5707 1.5249 0.1900 -7.9218 0.1813 -674.6392 -429.9741 -343.1215 2.2970 7.9571 0.5311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:13,14,8,7,6,11,5,9,10,12,3,4,1,2/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26OOOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s8;s2s7;s9s10;s3s4s6;s1;s2;s6;s6;s7;s8;s11;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.744378 0.000000 7.010415 6.983332 0.000000 5.611935 5.677281 2.322256 0.000000 3.760215 3.760545 3.770133 2.952996 0.000000 5.030687 5.030057 2.398721 2.501012 1.518247 0.000000 4.227506 2.495550 4.589351 3.616184 1.413174 2.535053 0.000000 2.495383 4.227718 4.610982 3.563648 1.412984 2.535879 2.454557 0.000000 1.404948 3.676461 5.936603 4.586945 2.443128 3.835345 2.825471 1.418523 0.000000 3.676348 1.405037 5.920138 4.627827 2.443338 3.834891 1.418574 2.825593 2.432762 0.000000 2.373696 2.373775 6.499085 5.048786 2.832101 4.350293 2.459709 2.459768 1.410059 1.410025 0.000000 5.743867 5.756501 1.409811 1.245952 2.554207 1.525891 3.396961 3.386315 4.632782 4.640711 5.156306 0.000000 1.464255 6.078054 6.975244 5.773482 4.294856 5.248237 5.129681 2.882832 2.453906 4.885181 3.715702 5.853965 0.000000 6.078071 1.464232 6.933402 5.871991 4.295341 5.247354 2.883117 5.129969 4.885319 2.454031 3.715791 5.873462 7.334751 0.000000 5.098448 5.857418 2.606143 3.162019 2.180811 1.106486 3.406390 2.702171 4.094755 4.585938 4.868197 2.127301 5.043090 6.187661 0.000000 5.861974 5.094587 2.570654 3.192802 2.181804 1.105869 2.698586 3.410647 4.589205 4.092620 4.868929 2.129592 6.193926 5.036412 1.762484 0.000000 5.321125 2.784094 4.443290 3.766641 2.171972 2.728939 1.093738 3.440291 3.919151 2.194393 3.455067 3.448860 6.199000 2.576332 3.717531 2.486924 0.000000 2.784032 5.321303 4.482084 3.675900 2.171690 2.730212 3.440235 1.093711 2.194400 3.919237 3.455131 3.429532 2.576112 6.199241 2.495002 3.723975 4.334459 0.000000 2.576900 2.577041 7.571799 6.020107 3.924457 5.442640 3.449736 3.449737 2.177046 2.177061 1.092356 6.213767 4.037695 4.037831 5.940822 5.941547 4.360013 4.360016 0.000000 2.134440 6.382515 6.779691 5.939004 4.224850 5.005389 5.192271 2.870640 2.785069 5.129236 4.098361 5.789244 1.107709 7.560420 4.605062 5.888940 6.216850 2.365665 4.547279 0.000000 2.133328 6.354038 6.419080 5.111926 4.214442 4.995371 5.173228 2.868963 2.773517 5.104933 4.077240 5.326327 1.107390 7.523982 4.808713 6.033765 6.194972 2.376979 4.524342 1.810015 0.000000 2.046890 6.788370 8.042775 6.779780 5.361308 6.347556 6.108767 3.955270 3.329225 5.706521 4.420068 6.924610 1.099640 8.122451 6.126921 7.287451 7.192924 3.669634 4.502413 1.803955 1.804545 0.000000 6.788390 2.046884 7.999216 6.881130 5.361778 6.346679 3.955547 6.109045 5.706661 3.329349 4.420162 6.944600 8.122460 1.099640 7.281012 6.120225 3.669859 7.193159 4.502564 8.401641 8.362500 8.829894 0.000000 6.354921 2.133400 6.372882 5.226859 4.215774 4.995174 2.869704 5.174559 5.105972 2.774144 4.078025 5.349091 7.524772 1.107421 6.030439 4.798998 2.377838 6.196096 4.525048 7.801919 7.551709 8.363177 1.804485 0.000000 6.381914 2.134493 6.734379 6.038034 4.224736 5.003818 2.870662 5.191768 5.128709 2.784894 4.097976 5.809167 7.559869 1.107714 5.879096 4.599936 2.365403 6.216454 4.547043 7.625175 7.800544 8.401186 1.803960 1.809994 0.000000 7.579600 7.567117 0.995760 2.392403 4.512023 3.270101 5.272579 5.282252 6.555711 6.548207 7.111644 1.971987 7.504694 7.485611 3.515928 3.495564 5.106397 5.123196 8.155609 7.401368 6.834784 8.540035 8.520031 6.813807 7.380729 0.000000 0.6760507 0.4887503 0.3058500 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5370 LenP2D= 18147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.82D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -687.992043092669 -687.980755786284 0.011287306386 -688.168546641684 -0.187790855400 -688.084597962421 0.083948679263 -688.254375925091 -0.169777962670 -688.273305373733 -0.018929448642 -688.273634568716 -0.000329194983 -688.273806379225 -0.000171810510 -688.273814480806 -0.000008101581 -688.273881701148 -0.000067220342 -688.273881774147 -0.000000072998 -688.273881985117 -0.000000210970 -688.273882051300 -0.000000066183 -688.273882081752 -0.000000030452 -688.273882082476 -0.000000000724 -688.273882082567 -0.000000000091 -688.273882082571 -0.000000000004 -688.273882083 17 6.859782615601e+02 -3.364540026976e+03 1.113318385211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13042217e+00 -1.16573928e-02 7.30330354e-01 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.033291956 0.014840644 -0.009097835 0.033202215 -0.015457804 -0.009181237 -0.022660898 -0.001218358 0.022980462 0.006906488 0.001374207 -0.040925481 0.003111382 0.000530136 -0.001201186 -0.006076511 -0.000832397 0.005856074 -0.017994938 -0.000772498 0.005831808 -0.017814578 0.000869551 0.005885900 -0.016475061 -0.003114606 0.003855224 -0.016382539 0.003550306 0.003815969 0.022961517 -0.000226376 -0.006253836 0.018764956 -0.000076145 0.018691057 0.004923124 0.003544405 -0.001667782 0.004815353 -0.003538464 -0.001611112 -0.004612901 0.003404890 0.004341600 -0.004842627 -0.003088253 0.004385247 -0.000623688 -0.005953850 0.000107137 -0.000546879 0.005931270 0.000056688 0.004430967 -0.000029795 -0.001164241 -0.006594339 0.000850083 0.006517715 -0.008917759 0.000763541 -0.002037709 0.006279828 0.000242749 -0.001778470 0.006347758 -0.000382392 -0.001796978 -0.008939694 -0.000638615 -0.002034486 -0.006606021 -0.000792784 0.006478535 -0.005947111 0.000220556 -0.010053063 0.040925481 0.010799521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -688.287453211888 -688.287567737389 -0.000114525501 -688.287559791614 0.000007945775 -688.287569552709 -0.000009761095 -688.287621691519 -0.000052138811 -688.287621226659 0.000000464860 -688.287622023973 -0.000000797314 -688.287622025674 -0.000000001701 -688.287622078997 -0.000000053323 -688.287622080089 -0.000000001092 -688.287622080178 -0.000000000089 -688.287622080190 -0.000000000012 -688.287622080 12 6.851026180772e+02 -3.331005433416e+03 1.097103265612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813686 -18.788902 -18.788788 -18.772391 -10.043627 -9.963352 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1.603758 1.967278 1.794867 1.197993 1.188037 1.163163 1.785048 1.794764 1.451082 1.311160 1.631615 1.893087 1.590120 1.418111 1.193024 1.590737 1.562789 1.501062 2.098855 1.904171 1.288716 1.089403 1.223190 1.231564 1.517076 1.388089 1.094714 2.282543 1.770605 1.422218 1.364796 1.796377 1.474325 1.462267 2.624382 1.441133 2.280273 1.458912 1.779886 1.917196 2.479351 2.160535 1.638175 1.892900 2.160747 1.632869 2.850419 1.859066 2.551078 1.946499 1.909784 2.314837 2.592225 2.971910 2.502834 2.322441 2.498705 2.156458 2.314830 2.618236 2.804111 2.537062 2.683798 2.474067 2.520265 2.778226 2.569586 2.962945 2.888756 2.874078 3.010385 2.871727 2.736233 2.842269 2.869870 2.651349 2.520102 2.638668 2.515415 2.787388 2.823320 2.694322 2.681366 2.936031 3.059451 2.787561 2.913068 2.677095 2.782599 2.837949 3.016125 4.809850 5.189036 5.343830 5.429987 57.409077 57.399349 57.391026 57.391181 57.403157 57.410580 57.390053 57.400326 57.397749 57.385802 105.855072 105.842966 105.842319 105.840877 6.851026180772D+02 PT840.900S 2017-07-12T16:12:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.255994 -0.255879 -0.395502 -0.205099 0.596802 -0.692086 -0.617486 -0.615660 0.418217 0.418603 -0.534512 0.173021 -0.549917 -0.549831 0.257998 0.256886 0.248192 0.248052 0.271822 0.222333 0.228473 0.250526 0.250674 0.228002 0.222477 0.379887 0.00000 -9.96335 -9.96328 -9.94858 -9.94837 -9.92799 -9.92355 -9.90031 -9.90013 -9.89416 -1.02006 -0.96518 -0.96350 -0.94100 -0.78059 -0.72521 -0.68298 -0.66964 -0.63861 -0.62233 -0.57326 -0.53103 -0.52374 -0.47862 -0.45638 -0.44926 -0.43669 -0.43577 -0.41349 -0.41173 -0.41075 -0.40805 -0.38837 -0.37160 -0.36322 -0.34645 -0.34498 -0.33858 -0.33594 -0.32758 -0.29439 -0.28207 -0.28082 -0.27561 -0.25698 -0.23737 -0.19378 -0.18979 -0.05615 -0.03593 -0.01584 0.03447 0.04226 0.05157 0.08202 0.09041 0.09215 0.10172 0.11062 0.13025 0.14819 0.15831 0.16125 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81369 -18.78890 -18.78879 -18.77239 -10.04363 -9.96335 -9.96328 -9.94858 -9.94837 -9.92799 -9.92355 -9.90031 -9.90013 -9.89416 -1.02006 -0.96518 -0.96350 -0.94100 -0.78059 -0.72521 -0.68298 -0.66964 -0.63861 -0.62233 -0.57326 -0.53103 -0.52374 -0.47862 -0.45638 -0.44926 -0.43669 -0.43577 -0.41349 -0.41173 -0.41075 -0.40805 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-0.03660 0.03479 0.00118 0.00006 0.00038 -0.02975 -0.05470 0.00082 -0.00652 -0.01366 -0.01075 0.00748 0.00282 0.00023 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13233 0.85936 0.94550 0.90343 1.17205 0.95166 1.30460 0.38552 0.14105 0.47531 1.13233 0.85936 0.94550 0.90344 1.17224 0.95143 1.30460 0.38536 0.14124 0.47528 1.13238 0.85937 0.95449 0.89146 0.99842 1.26781 1.17435 0.22487 0.51979 0.39548 1.13255 0.85913 0.97976 0.84930 1.29686 1.00861 1.06664 0.44562 0.36500 0.20870 1.17439 0.81396 0.75351 0.39702 0.87684 0.92196 0.78242 -0.15639 -0.28413 0.14442 1.17420 0.81411 0.72218 0.73566 0.87537 0.95042 0.88219 0.09893 0.26380 0.15872 1.17426 0.81405 0.74028 0.56378 0.89377 0.92647 0.83359 0.15523 0.16817 0.29295 1.17426 0.81405 0.74034 0.56424 0.89363 0.92688 0.83334 0.15187 0.16815 0.29178 1.17448 0.81399 0.77725 0.30287 0.89680 0.81925 0.81012 -0.05004 -0.10689 0.18617 1.17448 0.81399 0.77725 0.30279 0.89876 0.81727 0.81011 -0.05134 -0.10587 0.18597 1.17426 0.81409 0.74239 0.58170 0.93581 0.89154 0.82758 0.19021 0.11014 0.24376 1.17473 0.81399 0.81188 0.24111 0.81027 0.70321 0.89398 0.07695 0.19322 0.09133 1.17435 0.81432 0.74820 0.68684 0.92995 0.74325 0.96212 0.19403 0.09685 0.18743 1.17435 0.81432 0.74820 0.68675 0.92743 0.74572 0.96213 0.19237 0.09839 0.18749 0.50528 0.23307 0.50561 0.23314 0.51587 0.24019 0.51584 0.24044 0.50693 0.21795 0.51223 0.26993 0.51169 0.26414 0.51315 0.24156 0.51315 0.24146 0.51173 0.26471 0.51221 0.26979 0.47333 0.14972 Mulliken charges: 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 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.270798 -0.270794 -0.418418 -0.212169 0.576014 -0.675583 -0.562557 -0.558546 0.376006 0.376598 -0.511478 0.189342 -0.537336 -0.537153 0.261647 0.261251 0.243941 0.243716 0.275116 0.217843 0.224172 0.245286 0.245397 0.223559 0.217997 0.376947 0.00000 -9.94202666e-01 -1.26074778e-02 7.06840937e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5270 -0.0320 1.7966 3.1007 -81.5449 -60.1623 -87.9814 0.1647 -0.0703 0.3440 -4.9820 16.4005 -11.4185 0.1647 -0.0703 0.3440 -65.5810 -0.4787 -0.2887 16.8388 0.8616 -22.8455 6.6433 -0.4433 0.1196 -0.9048 -2032.0023 -1477.1220 -259.2075 -1.5062 158.2772 4.0705 1.4429 -9.2811 1.9849 -689.9792 -463.4593 -350.9508 3.0075 1.9646 2.1186 0 -688.2876221 8.996E-9 2.112E-4 -3.7039965,12.1934028,-8.4894063,0.1224628,-0.0522378,0.2557293 C01 [X(C10H12O4)] -0.9942027 -0.0126075 0.7068409 @ -0.000403810 -0.000312176 0.000166716 -0.000402649 0.000305160 0.000162280 0.000202137 -0.000206749 -0.000031072 0.000174373 -0.000229600 -0.000207565 -0.000295816 -0.000014370 0.000051603 -0.000055394 -0.000265757 0.000093328 0.000079052 -0.000066012 0.000019671 0.000071595 0.000065505 -0.000013217 0.000483484 0.000658308 -0.000173714 0.000502278 -0.000653796 -0.000178605 -0.000035671 -0.000009978 0.000023120 -0.000449349 0.000744502 -0.000009783 0.000045460 -0.000249740 -0.000046059 0.000052001 0.000261554 -0.000038859 -0.000006870 0.000053056 0.000025914 0.000041065 -0.000052740 0.000106514 -0.000093191 -0.000180957 0.000031669 -0.000090396 0.000172919 0.000022473 0.000077669 -0.000000879 -0.000027219 0.000012580 0.000025248 0.000036460 -0.000015858 0.000015951 -0.000025628 0.000076497 0.000181406 -0.000025384 0.000074594 -0.000182807 -0.000025886 -0.000018816 -0.000018951 -0.000026869 0.000010511 -0.000023365 0.000035916 -0.000035478 -0.000015733 0.000054195 184.10459999999995 AuxInfo=1/0/N:13,14,8,7,6,11,5,9,10,12,3,4,1,2/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26OOOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s8;s2s7;s9s10;s3s4s6;s1;s2;s6;s6;s7;s8;s11;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000138316 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:13,14,8,7,6,11,5,9,10,12,3,4,1,2/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26OOOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s8;s2s7;s9s10;s3s4s6;s1;s2;s6;s6;s7;s8;s11;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23473.inp" -scrdir="/scratch/" chk=000138316-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 000138316 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 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 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| 0.000748 0.000212 0.130226 0.018200 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.193418e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.5118978565 164 384 164 52 52 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 26 26 26 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 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:13,14,8,7,6,11,5,9,10,12,3,4,1,2/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26OOOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s8;s2s7;s9s10;s3s4s6;s1;s2;s6;s6;s7;s8;s11;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.744379 0.000000 7.010415 6.983332 0.000000 5.611936 5.677281 2.322256 0.000000 3.760216 3.760545 3.770132 2.952997 0.000000 5.030687 5.030058 2.398721 2.501013 1.518246 0.000000 4.227506 2.495550 4.589350 3.616184 1.413173 2.535053 0.000000 2.495383 4.227717 4.610982 3.563648 1.412985 2.535879 2.454557 0.000000 1.404949 3.676461 5.936602 4.586945 2.443128 3.835344 2.825471 1.418522 0.000000 3.676348 1.405038 5.920138 4.627827 2.443338 3.834891 1.418574 2.825593 2.432762 0.000000 2.373696 2.373775 6.499085 5.048787 2.832101 4.350293 2.459709 2.459767 1.410059 1.410025 0.000000 5.743868 5.756500 1.409812 1.245952 2.554206 1.525891 3.396960 3.386315 4.632781 4.640711 5.156306 0.000000 1.464255 6.078054 6.975244 5.773483 4.294857 5.248237 5.129681 2.882832 2.453906 4.885181 3.715702 5.853965 0.000000 6.078071 1.464232 6.933401 5.871991 4.295340 5.247353 2.883117 5.129969 4.885318 2.454031 3.715790 5.873461 7.334751 0.000000 5.098449 5.857419 2.606143 3.162019 2.180812 1.106486 3.406390 2.702172 4.094755 4.585939 4.868198 2.127301 5.043090 6.187661 0.000000 5.861975 5.094588 2.570654 3.192803 2.181804 1.105869 2.698586 3.410647 4.589205 4.092621 4.868929 2.129592 6.193926 5.036412 1.762484 0.000000 5.321125 2.784094 4.443290 3.766642 2.171972 2.728940 1.093738 3.440291 3.919151 2.194393 3.455067 3.448860 6.199000 2.576332 3.717531 2.486925 0.000000 2.784033 5.321303 4.482083 3.675900 2.171690 2.730212 3.440235 1.093711 2.194400 3.919237 3.455131 3.429532 2.576112 6.199241 2.495002 3.723975 4.334459 0.000000 2.576900 2.577041 7.571799 6.020107 3.924457 5.442640 3.449736 3.449736 2.177046 2.177061 1.092356 6.213766 4.037695 4.037831 5.940822 5.941547 4.360013 4.360016 0.000000 2.134440 6.382515 6.779690 5.939004 4.224850 5.005388 5.192270 2.870640 2.785069 5.129236 4.098361 5.789243 1.107710 7.560419 4.605061 5.888939 6.216849 2.365665 4.547279 0.000000 2.133328 6.354038 6.419080 5.111926 4.214442 4.995371 5.173228 2.868963 2.773517 5.104933 4.077240 5.326327 1.107390 7.523982 4.808713 6.033765 6.194972 2.376978 4.524342 1.810015 0.000000 2.046890 6.788370 8.042774 6.779780 5.361309 6.347555 6.108767 3.955270 3.329225 5.706521 4.420068 6.924610 1.099639 8.122450 6.126921 7.287451 7.192924 3.669633 4.502413 1.803955 1.804545 0.000000 6.788391 2.046884 7.999216 6.881131 5.361779 6.346679 3.955547 6.109045 5.706661 3.329349 4.420162 6.944600 8.122460 1.099641 7.281013 6.120226 3.669859 7.193159 4.502564 8.401641 8.362500 8.829894 0.000000 6.354921 2.133401 6.372881 5.226860 4.215774 4.995174 2.869704 5.174559 5.105972 2.774144 4.078025 5.349091 7.524772 1.107421 6.030439 4.798999 2.377838 6.196096 4.525048 7.801919 7.551709 8.363177 1.804486 0.000000 6.381914 2.134494 6.734379 6.038034 4.224736 5.003818 2.870662 5.191768 5.128709 2.784894 4.097975 5.809166 7.559870 1.107713 5.879096 4.599937 2.365403 6.216454 4.547043 7.625175 7.800544 8.401185 1.803959 1.809993 0.000000 7.579600 7.567117 0.995761 2.392402 4.512023 3.270102 5.272578 5.282252 6.555710 6.548207 7.111644 1.971987 7.504694 7.485610 3.515928 3.495564 5.106397 5.123196 8.155609 7.401367 6.834784 8.540034 8.520031 6.813807 7.380729 0.000000 C10H12O4 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 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:13,14,8,7,6,11,5,9,10,12,3,4,1,2/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26OOOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s8;s2s7;s9s10;s3s4s6;s1;s2;s6;s6;s7;s8;s11;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6760507 0.4887503 0.3058500 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= 5886 NPrTT= 30220 LenC2= 5370 LenP2D= 18147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.82D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -688.019161649189 -687.987531612454 0.031630036735 -688.173719455573 -0.186187843119 -688.100939868717 0.072779586856 -688.263986958425 -0.163047089708 -688.287226731558 -0.023239773133 -688.287422865231 -0.000196133674 -688.287561929414 -0.000139064183 -688.287568523407 -0.000006593992 -688.287622202827 -0.000053679420 -688.287622265832 -0.000000063005 -688.287622445681 -0.000000179849 -688.287622492835 -0.000000047154 -688.287622527247 -0.000000034412 -688.287622527817 -0.000000000570 -688.287622527856 -0.000000000039 -688.287622527857 -0.000000000001 -688.287622528 17 6.851026113791e+02 -3.331005357774e+03 1.097103226010e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790951. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.19D-15 1.23D-09 XBig12= 2.64D+02 9.77D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 7.71D+01 2.70D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 3.97D-01 9.38D-02. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 3.90D-04 2.97D-03. 54 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 5.27D-08 2.25D-05. 9 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 5.81D-12 3.07D-07. 2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 1.12D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 377 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.672 -0.294 151.745 -10.984 0.287 80.023 245.131 -1.246 262.899 -41.575 1.640 145.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1090.700S 2017-07-12T16:16:41.000+02:00 -18.81369 -18.78890 -18.78879 -18.77239 -10.04363 -9.96335 -9.96328 -9.94858 -9.94837 -9.92799 -9.92355 -9.90031 -9.90013 -9.89416 -1.02006 -0.96518 -0.96349 -0.94100 -0.78059 -0.72521 -0.68298 -0.66964 -0.63861 -0.62233 -0.57326 -0.53103 -0.52374 -0.47862 -0.45638 -0.44926 -0.43669 -0.43577 -0.41349 -0.41173 -0.41075 -0.40805 -0.38837 -0.37160 -0.36322 -0.34645 -0.34498 -0.33858 -0.33594 -0.32758 -0.29439 -0.28207 -0.28082 -0.27561 -0.25698 -0.23737 -0.19378 -0.18979 -0.05615 -0.03593 -0.01584 0.03447 0.04226 0.05157 0.08202 0.09041 0.09215 0.10172 0.11062 0.13025 0.14820 0.15831 0.16125 0.16448 0.16812 0.17062 0.17286 0.17298 0.18036 0.20240 0.21425 0.22314 0.23482 0.23720 0.24161 0.25171 0.25515 0.27518 0.29140 0.29593 0.29942 0.30702 0.32026 0.33335 0.33981 0.34473 0.35430 0.37226 0.38392 0.38875 0.40631 0.41556 0.43216 0.43421 0.43675 0.44859 0.45988 0.47587 0.48297 0.49196 0.49768 0.53999 0.57149 0.59878 0.60027 0.61708 0.64733 0.65739 0.66595 0.67134 0.70765 0.74020 0.74637 0.77304 0.80262 0.80696 0.81654 0.83818 0.84720 0.86103 0.86816 0.88890 0.91486 0.93049 0.96608 0.98793 1.02661 1.03977 1.04983 1.05775 1.06350 1.07710 1.08607 1.09703 1.09923 1.14758 1.20315 1.21533 1.27494 1.32727 1.37419 1.46466 1.55419 1.67002 1.75856 1.82018 22.27656 22.40870 22.51250 22.51668 22.54663 22.55596 22.64250 22.69461 22.70298 22.79645 41.44189 41.51937 41.54902 41.57455 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 22 23 24 25 26 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.270799 -0.270795 -0.418416 -0.212165 0.576021 -0.675580 -0.562594 -0.558518 0.375990 0.376621 -0.511481 0.189332 -0.537333 -0.537161 0.261649 0.261249 0.243947 0.243714 0.275114 0.217843 0.224171 0.245286 0.245397 0.223561 0.217999 0.376947 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C C C C C -0.270799 -0.270795 -0.041469 -0.212165 0.576021 -0.152683 -0.318646 -0.314804 0.375990 0.376621 -0.236366 0.189332 0.149967 0.149796 0.00000 9.97473913e-01 -2.33080746e-02 -7.01945402e-01 1.37672226e+02 -2.93798627e-01 1.51744539e+02 -1.09838532e+01 2.86735859e-01 8.00227100e+01 -20.3725 -9.1286 -3.8130 -0.0003 0.0002 0.0003 7.0003 21.5511 67.1956 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.2239 21.1657 67.1918 78.5393 105.8101 176.6582 186.8197 202.7129 203.8024 250.1549 254.7916 270.6342 321.5088 347.2374 355.7503 471.0980 487.9195 531.5026 542.8314 569.5798 575.0818 604.3343 636.5862 667.6802 703.2869 811.5631 834.0993 862.2223 868.4897 876.0334 935.0487 952.1929 977.0968 1014.2565 1038.7770 1044.4104 1111.9275 1112.2333 1133.2715 1158.8410 1159.9807 1174.9836 1179.5633 1242.0811 1273.6187 1304.0773 1340.7726 1401.8299 1425.5561 1441.2673 1444.2664 1461.4871 1463.0199 1465.9158 1466.1619 1471.9157 1482.4901 1601.1551 1625.4339 1680.4157 2958.3687 2958.7331 3004.4104 3045.6688 3045.9487 3056.2611 3126.0646 3126.2702 3156.1358 3160.0438 3186.8556 3514.7843 11.1880 4.7978 3.5390 4.8704 3.5750 3.3663 1.5137 1.8676 2.3353 4.5823 1.9818 1.8098 6.3974 2.5058 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