Gaussian 09 GINC-KIMIK2073 CBGUSER 000230388 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.06789999999995 0 1 AuxInfo=1/0/N:12,10,8,7,9,11,6,5,3,2,4,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s6s9;s5s10;s7;s8;s9;s10;s11;s12;s12;s6;s6;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14840.inp" -scrdir="/scratch/" chk=000230388.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000230388 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 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 10 11 7 22 8 23 9 24 12 25 11 20 21 8 9 13 10 14 11 15 12 16 17 18 19 1.4412 1.4555 1.4332 0.986 1.4229 0.9798 1.4357 0.9866 1.4286 0.9821 1.4625 1.0194 1.0184 1.545 1.5469 1.1136 1.5489 1.1191 1.5489 1.114 1.5367 1.1128 1.116 1.1048 1.1109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 10 7 8 9 12 11 11 20 2 2 2 8 8 9 3 3 3 7 7 10 4 4 4 7 7 11 1 1 1 8 8 12 1 1 1 6 6 9 5 5 5 10 10 18 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 22 23 24 25 20 21 21 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 6 9 17 9 17 17 10 18 19 18 19 19 114.7445 109.5568 111.9696 109.8575 109.8843 111.7299 111.5155 107.3654 104.1722 107.7033 109.1655 112.7687 112.3203 110.3789 111.9312 108.1733 102.5209 111.5684 109.7824 112.542 103.426 108.2676 109.2261 113.1192 110.188 112.1772 109.4685 104.4054 108.9516 111.7277 111.5221 110.4919 104.4848 109.2311 109.2655 110.8225 111.4769 111.312 109.9926 110.0781 103.4521 111.4996 111.0137 110.5201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 11 11 11 10 10 10 22 22 22 23 23 23 24 24 24 25 25 25 20 20 20 21 21 21 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 4 4 4 7 7 7 15 15 15 1 1 1 8 8 8 16 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 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82.2464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4616 LenP2D= 16063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.85D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00301 0.00446 0.00518 0.00770 0.00853 0.00960 0.01166 0.01407 0.01470 0.02332 0.02862 0.03165 0.04253 0.04679 0.04846 0.04928 0.05102 0.05384 0.05466 0.05609 0.05909 0.06128 0.06561 0.06999 0.07108 0.07902 0.08230 0.10107 0.11248 0.11608 0.13325 0.13924 0.15772 0.16059 0.16184 0.16218 0.16640 0.16730 0.17483 0.18570 0.18662 0.19331 0.20673 0.22053 0.25718 0.27031 0.27869 0.28402 0.29285 0.31508 0.32009 0.32101 0.32254 0.32306 0.32566 0.33124 0.34953 0.36435 0.37820 0.40125 0.41260 0.41905 0.43261 0.44568 0.44788 0.48969 0.50295 0.50333 0.50965 RFO step: Lambda=-2.26195294D-07. 1 2 3 0.00131169 0.00000123 0.00000000 0.00000109 0.00000025 0.00000025 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 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 A43 A44 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.81695 2.83429 2.77378 1.87306 2.76536 1.87550 2.76831 1.87965 2.76682 1.87686 2.71441 1.93731 1.93246 2.90155 2.89196 2.10248 2.91055 2.10158 2.92218 2.10324 2.89331 2.10042 2.09885 2.10020 2.07923 1.95888 1.88417 1.86754 1.86255 1.85763 1.99537 2.02147 1.97027 1.85440 1.95436 1.91761 1.93693 1.90845 1.89178 1.93263 1.87635 1.93009 1.91863 1.88922 1.91715 1.86354 1.93313 1.93414 1.92774 1.91276 1.89270 1.91037 1.83738 1.90561 1.98468 1.91057 1.91298 1.93854 1.88552 1.89904 1.92067 1.90618 1.91362 1.93147 1.93954 1.86137 1.90732 1.91687 1.90673 1.07238 -3.07121 -1.01871 3.10401 -1.07118 1.00520 -3.07909 -0.96174 1.14147 0.87254 2.96872 -1.22156 2.89050 0.79087 -1.31059 -0.87195 1.25049 -2.95619 0.97920 -1.10794 3.07377 -1.35714 2.83891 0.73743 -1.11858 3.09388 0.99980 3.03612 0.96540 -1.12868 0.95009 -1.12063 3.06847 1.12722 -3.05288 -0.96867 -3.08691 -0.98383 1.10038 -0.99094 1.11215 -3.08683 -3.09563 1.13840 -1.00758 -0.99059 -3.03975 1.09745 1.08644 -0.96272 -3.10870 3.06954 -1.09453 1.00245 1.00861 3.12773 -1.05848 -1.08769 1.03143 3.12841 1.01710 -1.12421 3.06759 3.10813 0.96682 -1.12457 -1.03040 3.11148 1.02009 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00014 0.00004 0.00000 0.00001 -0.00004 0.00002 0.00006 0.00005 0.00002 -0.00008 0.00000 0.00002 0.00004 -0.00005 0.00002 -0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00004 0.00002 0.00001 0.00004 -0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 0.00004 0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00013 -0.00012 -0.00001 -0.00028 0.00013 -0.00002 0.00000 -0.00003 -0.00004 0.00009 0.00005 0.00006 -0.00012 0.00016 -0.00002 0.00022 0.00008 0.00000 -0.00002 -0.00005 0.00004 0.00003 0.00000 0.00000 0.00014 0.00008 0.00015 0.00016 0.00019 -0.00008 -0.00013 -0.00027 0.00018 -0.00002 -0.00002 -0.00017 0.00015 -0.00010 0.00012 0.00011 0.00039 -0.00042 0.00022 -0.00044 0.00004 0.00002 -0.00003 -0.00018 0.00000 0.00014 0.00003 0.00010 -0.00008 0.00001 -0.00008 0.00002 -0.00005 0.00018 0.00008 0.00002 -0.00005 -0.00019 0.00012 -0.00008 0.00001 0.00005 -0.00017 0.00006 -0.00026 -0.00018 -0.00013 0.00049 0.00060 0.00053 0.00060 0.00049 0.00034 0.00024 -0.00013 -0.00037 -0.00019 -0.00002 -0.00019 -0.00001 0.00009 0.00013 0.00037 0.00016 0.00041 0.00101 0.00080 0.00105 0.00095 0.00100 0.00164 0.00096 0.00102 0.00166 0.00110 0.00116 0.00180 -0.00078 -0.00083 -0.00077 -0.00069 -0.00074 -0.00068 -0.00068 -0.00073 -0.00067 -0.00050 -0.00065 -0.00062 -0.00053 -0.00068 -0.00065 -0.00078 -0.00093 -0.00090 -0.00019 -0.00012 -0.00029 -0.00014 -0.00007 -0.00024 -0.00012 -0.00005 -0.00022 -0.00014 -0.00016 -0.00016 -0.00003 -0.00005 -0.00005 -0.00012 -0.00014 -0.00013 0.00002 -0.00007 -0.00002 -0.00004 -0.00002 0.00020 0.00011 0.00001 0.00001 -0.00008 0.00003 0.00010 0.00006 0.00000 -0.00022 0.00003 0.00006 0.00006 -0.00014 0.00005 -0.00015 0.00005 0.00001 0.00002 -0.00002 -0.00020 -0.00007 -0.00023 -0.00005 -0.00019 -0.00004 0.00000 -0.00007 -0.00019 0.00019 0.00015 -0.00007 -0.00001 -0.00008 -0.00014 0.00043 0.00007 -0.00007 0.00002 -0.00032 0.00013 -0.00022 0.00009 -0.00009 0.00010 0.00000 -0.00022 0.00024 0.00010 -0.00012 -0.00005 0.00006 0.00015 0.00014 -0.00005 -0.00024 0.00012 -0.00012 -0.00005 0.00019 -0.00039 0.00018 0.00024 -0.00018 0.00026 0.00014 0.00039 -0.00007 -0.00019 -0.00028 -0.00089 -0.00099 -0.00086 -0.00290 -0.00280 -0.00289 0.00092 0.00108 0.00116 -0.00218 -0.00186 -0.00221 0.00031 0.00020 0.00042 0.00047 0.00036 0.00057 0.00082 0.00041 0.00083 0.00074 0.00034 0.00076 0.00088 0.00048 0.00090 0.00035 0.00011 0.00011 0.00019 -0.00005 -0.00005 0.00009 -0.00015 -0.00014 -0.00048 -0.00056 -0.00052 -0.00042 -0.00050 -0.00046 -0.00064 -0.00072 -0.00068 0.00004 0.00016 0.00009 0.00007 0.00020 0.00012 0.00001 0.00013 0.00006 0.00203 0.00170 0.00167 0.00185 0.00152 0.00149 0.00174 0.00142 0.00139 0.00005 -0.00019 -0.00014 -0.00006 -0.00030 0.00033 0.00009 0.00001 -0.00002 -0.00012 0.00013 0.00014 0.00012 -0.00012 -0.00006 0.00001 0.00028 0.00014 -0.00014 0.00003 -0.00021 0.00009 0.00004 0.00002 -0.00002 -0.00006 0.00001 -0.00007 0.00011 0.00000 -0.00012 -0.00013 -0.00033 -0.00001 0.00017 0.00013 -0.00024 0.00014 -0.00018 -0.00001 0.00054 0.00046 -0.00049 0.00024 -0.00076 0.00016 -0.00019 0.00006 -0.00027 0.00010 0.00013 -0.00019 0.00034 0.00003 -0.00011 -0.00013 0.00008 0.00010 0.00032 0.00003 -0.00022 0.00007 -0.00030 0.00007 0.00012 -0.00038 0.00022 0.00007 -0.00012 0.00000 -0.00004 0.00025 0.00042 0.00041 0.00025 -0.00029 -0.00050 -0.00052 -0.00266 -0.00293 -0.00326 0.00072 0.00106 0.00098 -0.00218 -0.00177 -0.00208 0.00068 0.00036 0.00083 0.00148 0.00116 0.00162 0.00176 0.00141 0.00248 0.00170 0.00136 0.00242 0.00198 0.00164 0.00270 -0.00044 -0.00072 -0.00066 -0.00050 -0.00079 -0.00073 -0.00059 -0.00087 -0.00081 -0.00098 -0.00121 -0.00114 -0.00095 -0.00118 -0.00111 -0.00142 -0.00165 -0.00158 -0.00015 0.00004 -0.00020 -0.00007 0.00013 -0.00012 -0.00011 0.00009 -0.00016 0.00188 0.00154 0.00151 0.00181 0.00147 0.00144 0.00163 0.00128 0.00125 2.81700 2.83409 2.77364 1.87300 2.76507 1.87583 2.76839 1.87966 2.76680 1.87674 2.71454 1.93745 1.93258 2.90143 2.89191 2.10249 2.91083 2.10173 2.92203 2.10327 2.89311 2.10050 2.09889 2.10022 2.07921 1.95882 1.88418 1.86747 1.86266 1.85762 1.99525 2.02134 1.96994 1.85439 1.95453 1.91774 1.93669 1.90859 1.89161 1.93261 1.87688 1.93055 1.91814 1.88946 1.91639 1.86371 1.93294 1.93420 1.92747 1.91286 1.89283 1.91018 1.83772 1.90563 1.98457 1.91044 1.91307 1.93865 1.88584 1.89907 1.92044 1.90625 1.91332 1.93154 1.93965 1.86100 1.90754 1.91694 1.90661 1.07238 -3.07125 -1.01846 3.10443 -1.07077 1.00545 -3.07938 -0.96224 1.14095 0.86988 2.96578 -1.22481 2.89123 0.79193 -1.30961 -0.87413 1.24872 -2.95827 0.97988 -1.10758 3.07459 -1.35566 2.84006 0.73905 -1.11682 3.09529 1.00228 3.03783 0.96676 -1.12626 0.95208 -1.11900 3.07117 1.12678 -3.05360 -0.96933 -3.08742 -0.98461 1.09965 -0.99153 1.11128 -3.08764 -3.09661 1.13719 -1.00872 -0.99154 -3.04093 1.09634 1.08502 -0.96437 -3.11028 3.06939 -1.09449 1.00225 1.00855 3.12785 -1.05860 -1.08779 1.03151 3.12825 1.01899 -1.12267 3.06910 3.10994 0.96829 -1.12313 -1.02877 3.11276 1.02134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000024 0.005352 0.001312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.057190e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 10 11 7 22 8 23 9 24 12 25 11 20 21 8 9 13 10 14 11 15 12 16 17 18 19 1.4907 1.4998 1.4678 0.9912 1.4634 0.9925 1.4649 0.9947 1.4641 0.9932 1.4364 1.0252 1.0226 1.5354 1.5304 1.1126 1.5402 1.1121 1.5463 1.113 1.5311 1.1115 1.1107 1.1114 1.1003 -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 = 0.0|-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 = 0.0|-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 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 A43 A44 10 7 8 9 12 11 11 20 2 2 2 8 8 9 3 3 3 7 7 10 4 4 4 7 7 11 1 1 1 8 8 12 1 1 1 6 6 9 5 5 5 10 10 18 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 22 23 24 25 20 21 21 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 6 9 17 9 17 17 10 18 19 18 19 19 112.2356 107.955 107.0023 106.7162 106.4341 114.3265 115.8215 112.8884 106.2491 111.9765 109.8709 110.9782 109.346 108.3912 110.7314 107.5067 110.5861 109.9291 108.2443 109.8448 106.7731 110.76 110.8181 110.4514 109.5933 108.4438 109.456 105.274 109.1832 113.714 109.4677 109.6059 111.0704 108.0321 108.8068 110.0462 109.2159 109.6426 110.6651 111.1273 106.6489 109.2812 109.8283 109.2477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 11 11 11 10 10 10 22 22 22 23 23 23 24 24 24 25 25 25 20 20 20 21 21 21 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 4 4 4 7 7 7 15 15 15 1 1 1 8 8 8 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 11 11 11 7 7 7 8 8 8 9 9 9 12 12 12 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 12 16 6 9 17 8 9 13 7 10 14 7 11 15 10 18 19 1 9 17 1 9 17 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 1 12 16 1 12 16 1 12 16 1 6 17 1 6 17 1 6 17 5 18 19 5 18 19 5 18 61.4431 -175.9676 -58.3678 177.8464 -61.3742 57.5938 -176.4189 -55.1037 65.4014 49.9927 170.095 -69.99 165.6137 45.3134 -75.0912 -49.9591 71.6478 -169.3773 56.1042 -63.4801 176.1139 -77.7583 162.6574 42.2514 -64.09 177.2662 57.2841 173.9571 55.3133 -64.6687 54.4362 -64.2076 175.8104 64.5851 -174.9169 -55.5007 -176.8672 -56.3691 63.0471 -56.7766 63.7215 -176.8623 -177.3664 65.2253 -57.7303 -56.7567 -174.1649 62.8795 62.2486 -55.1597 -178.1153 175.8718 -62.7119 57.4362 57.7893 179.2056 -60.6463 -62.3198 59.0964 179.2446 58.2757 -64.4122 175.7602 178.0825 55.3946 -64.433 -59.0376 178.2744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.06789999999995 AuxInfo=1/0/N:12,10,8,7,9,11,6,5,3,2,4,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s6s9;s5s10;s7;s8;s9;s10;s11;s12;s12;s6;s6;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.042254 0.000000 3.668668 2.948161 0.000000 3.672824 2.964283 4.745453 0.000000 3.021515 6.083815 4.054579 6.384869 0.000000 2.306954 4.810577 5.579901 3.085830 5.103686 0.000000 2.887923 1.433178 2.460417 2.342084 4.978122 3.847302 0.000000 2.442138 2.350569 1.422886 3.727490 3.763812 4.232767 1.544970 0.000000 2.450059 2.407306 3.821703 1.435696 5.240717 2.479608 1.546876 2.574797 0.000000 1.441188 3.728108 2.407990 4.111889 2.429761 3.647330 2.558391 1.548889 2.934285 0.000000 1.455487 3.773250 4.225370 2.419617 4.305058 1.462456 2.583330 2.957835 1.548935 2.439567 0.000000 2.353832 4.853578 2.993715 5.589467 1.428629 4.635460 3.916505 2.553995 4.314523 1.536730 3.716068 0.000000 3.505481 2.083765 2.649980 2.407261 5.300122 4.377269 1.113617 2.221242 2.198340 3.006304 3.027659 4.434866 0.000000 2.830361 2.423663 1.991855 4.271408 4.130937 4.533806 2.193110 1.119122 2.993681 2.231709 3.501527 2.738617 3.105245 0.000000 2.870582 2.480640 4.329862 2.086974 5.737545 2.634365 2.196155 3.016079 1.113972 3.522206 2.223234 4.679218 3.079254 3.022835 0.000000 2.087322 4.212596 2.668211 4.205154 2.517350 3.988259 2.889744 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3.234323 2.630126 4.504532 4.129749 5.739438 2.311787 3.393725 2.697869 4.867935 4.553609 5.970276 5.889215 5.149099 6.001858 0.000000 3.992279 3.274098 0.979825 4.687887 4.300159 5.787042 2.613402 2.006946 4.001113 2.712426 4.351166 3.489935 2.375871 2.844759 4.704546 2.563031 4.307503 4.334561 3.153488 6.088663 6.274104 3.945466 0.000000 3.995921 3.808759 5.630560 0.986561 6.848311 2.785394 3.233075 4.511758 1.999195 4.709027 2.609016 6.133065 3.371121 4.976605 2.364832 4.822397 2.794945 6.287057 6.828226 3.301543 3.605132 3.500690 5.605729 0.000000 2.779588 6.364369 4.698552 6.258488 0.982113 4.568368 5.182335 4.154501 5.155385 2.669277 3.995383 1.989965 5.532113 4.528667 5.632641 2.744585 4.053482 2.335993 2.844587 4.747075 4.246323 7.130942 4.920948 6.590187 0.000000 1.1498362 0.7535300 0.4915968 -14.00022 -9.99086 -9.96352 -9.96256 -9.95668 -9.95211 -9.93761 -0.97663 -0.95776 -0.95132 -0.93413 -0.93260 -0.82551 -0.71188 -0.69500 -0.62555 -0.59186 -0.56663 -0.54284 -0.50411 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41.56637 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 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 -18.77211 -18.77186 -18.76140 -18.76061 -18.75163 -14.00022 -9.99086 -9.96352 -9.96256 -9.95668 -9.95211 -9.93761 -0.97663 -0.95776 -0.95132 -0.93413 -0.93260 -0.82551 -0.71188 -0.69500 -0.62555 -0.59186 -0.56663 -0.54284 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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 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13237 0.85932 0.94317 0.90060 1.04893 1.13864 1.24630 0.24370 0.33437 0.41738 1.13231 0.85949 0.94405 0.91077 1.03266 1.20698 1.21799 0.24378 0.42557 0.44693 1.13227 0.85952 0.94326 0.90003 1.28282 1.15510 1.03052 0.48579 0.39355 0.21877 1.13229 0.85953 0.93960 0.91394 1.08824 1.14636 1.22812 0.32586 0.36138 0.45438 1.13229 0.85954 0.94384 0.89179 1.20596 1.00317 1.25273 0.44876 0.21143 0.47546 1.15932 0.83108 0.83685 0.77720 1.18905 0.93477 0.95762 0.52267 0.17783 0.17741 1.17442 0.81399 0.74128 0.57093 0.86879 0.80792 0.88468 0.09820 0.08700 0.13043 1.17441 0.81403 0.74254 0.54932 0.86100 0.78288 0.91839 0.07385 0.03882 0.21281 1.17444 0.81402 0.74843 0.54032 0.76967 0.90219 0.88460 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AuxInfo=1/0/N:12,10,8,7,9,11,6,5,3,2,4,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s6s9;s5s10;s7;s8;s9;s10;s11;s12;s12;s6;s6;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.213244 0.000000 3.738628 2.871506 0.000000 3.769305 2.905752 4.867338 0.000000 2.797990 6.205343 4.328294 6.436511 0.000000 2.421125 4.926761 5.644666 2.923278 4.955414 0.000000 2.896335 1.467821 2.467742 2.404565 4.977381 3.790634 0.000000 2.474624 2.402771 1.463368 3.781857 3.852359 4.272297 1.535433 0.000000 2.465072 2.485507 3.817253 1.464925 5.125973 2.444832 1.530360 2.526271 0.000000 1.490667 3.776929 2.422739 4.246455 2.463759 3.748991 2.518320 1.540198 2.930320 0.000000 1.499840 3.839934 4.259262 2.478524 4.166947 1.436406 2.527241 2.952988 1.546349 2.482681 0.000000 2.401827 4.969740 3.002190 5.708078 1.464138 4.817950 3.905561 2.571610 4.319898 1.531076 3.776124 0.000000 3.311991 2.121912 2.677693 2.601591 5.158041 4.093798 1.112584 2.174217 2.157367 2.788518 2.779214 4.240664 0.000000 2.743930 2.599307 2.126661 4.117911 4.140931 4.466503 2.159518 1.112110 2.788918 2.184479 3.364049 2.793276 3.082439 0.000000 2.707822 2.711475 4.166519 2.131587 5.350200 2.681090 2.173266 2.794771 1.112985 3.325768 2.172309 4.474032 3.083510 2.595677 0.000000 2.132220 4.116946 2.647758 4.385757 2.712395 4.031769 2.779750 2.179154 3.313416 1.111494 2.715481 2.172941 2.587053 3.101518 3.990563 0.000000 2.134747 4.163164 4.372076 2.715989 4.309265 2.084947 2.775601 3.314965 2.186192 2.705619 1.110665 4.065079 2.564105 4.006589 3.094954 2.462117 0.000000 2.666995 5.043437 3.363201 5.911716 2.133517 4.974913 4.167724 2.783248 4.455328 2.168666 4.088115 1.111380 4.750036 2.542568 4.328697 3.090330 4.630824 0.000000 3.374024 5.196144 2.713890 6.337658 2.068192 5.781552 4.278998 2.858181 5.004747 2.167408 4.620108 1.100280 4.489712 3.184821 5.229744 2.493852 4.765477 1.803330 0.000000 2.668940 5.112768 5.927587 3.338603 5.169346 1.025182 4.137523 4.483212 2.734459 4.077108 2.080259 4.969738 4.667075 4.420526 2.532691 4.591753 2.979081 4.897309 5.992163 0.000000 2.849773 5.826898 6.280398 3.754508 4.970235 1.022614 4.594825 4.975880 3.365642 4.187588 2.094900 5.125425 4.742222 5.254868 3.687466 4.313517 2.359828 5.384452 6.098961 1.706527 0.000000 4.752360 0.991183 3.780965 2.504356 6.959979 5.006093 2.008464 3.269518 2.622227 4.505412 4.077437 5.807633 2.406590 3.496076 2.919354 4.741773 4.328973 5.912694 6.089136 5.232656 5.912484 0.000000 4.445859 2.411525 0.992469 4.878258 5.296623 6.114880 2.546995 1.993941 4.007496 3.274071 4.760174 3.935664 2.805169 2.430594 4.297140 3.507343 4.904966 4.158407 3.656640 6.361300 6.841487 3.301856 0.000000 3.936971 3.855157 5.680474 0.994669 6.673413 2.446058 3.250598 4.487066 1.993388 4.708306 2.519317 6.118381 3.435701 4.760352 2.467314 4.853959 2.795355 6.298197 6.859973 2.859177 3.199315 3.461438 5.778219 0.000000 2.303142 6.204876 4.753256 6.023852 0.993192 4.187803 4.906209 3.986476 4.756580 2.535171 3.620324 1.988198 5.133689 4.222220 4.944844 2.855464 3.846523 2.442206 2.870156 4.372192 4.118936 6.873704 5.680270 6.127275 0.000000 1.1234568 0.7637014 0.4755540 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4611 LenP2D= 16010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.85D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.207568627950 -666.229994546358 -0.022425918408 -666.451065659020 -0.221071112662 -666.458608852763 -0.007543193743 -666.461583878150 -0.002975025388 -666.461705801993 -0.000121923843 -666.461708989350 -0.000003187356 -666.461710138279 -0.000001148930 -666.461704172311 0.000005965968 -666.461704270774 -0.000000098462 -666.461704274131 -0.000000003357 -666.461704294527 -0.000000020396 -666.461704295211 -0.000000000684 -666.461704295210 0.000000000001 -666.461704295221 -0.000000000011 -666.461704295 15 6.640314012626e+02 -3.192603444725e+03 1.048218022275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.45062546e-01 1.30934753e+00 -2.15217933e-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 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011462852 0.013209238 0.008783987 0.011713722 -0.020963339 0.010315351 -0.013814543 -0.028740371 -0.002419468 0.023970469 -0.002222828 -0.012262876 -0.021794805 0.012695616 -0.013459267 0.009053408 -0.003853232 -0.014505462 -0.008258132 0.007887800 0.016481451 0.003198841 0.010670022 -0.000820665 -0.009831497 0.005691881 -0.013290550 -0.002959706 -0.011779621 0.017096289 0.003476472 0.010725362 0.018186390 -0.000374811 -0.017701031 -0.006357356 -0.004828766 0.008415837 -0.001509001 0.003929989 0.009729492 -0.007750546 -0.010159968 -0.000148377 -0.000167226 -0.002703814 -0.005407377 -0.001181504 0.005420594 -0.000551568 0.003451505 0.007021208 -0.003563416 0.003513528 0.006914460 0.003032701 0.002783406 0.002801582 -0.005987926 0.008066574 -0.001024121 0.007757923 -0.006835424 0.004063879 0.000054775 -0.001007157 0.001966526 0.001083393 -0.008600483 0.001139949 0.003751102 0.001061098 0.002541918 0.006213946 0.000427408 0.028740371 0.009654624 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -666.489879102173 -666.489891655781 -0.000012553607 -666.489891241939 0.000000413842 -666.489891891939 -0.000000650000 -666.489891895990 -0.000000004051 -666.489891897493 -0.000000001503 -666.489891897566 -0.000000000073 -666.489891897572 -0.000000000006 -666.489891898 8 6.635372981618e+02 -3.182819666047e+03 1.043545321429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 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 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 -18.779766 -18.775049 -18.772738 -18.763573 -18.748121 -14.017403 -9.999689 -9.967565 -9.963924 -9.961105 -9.958075 -9.937795 -0.964099 -0.946786 -0.940872 -0.924315 -0.914358 -0.836361 -0.725665 -0.699172 -0.627023 -0.588815 -0.559891 -0.539882 -0.500095 -0.490373 -0.474742 -0.461859 -0.437691 -0.434240 -0.428829 -0.402595 -0.389875 -0.384262 -0.362265 -0.360390 -0.339590 -0.324470 -0.304702 -0.292278 -0.289221 -0.266476 -0.248556 -0.236104 -0.234375 -0.226455 -0.222975 -0.210678 0.005897 0.028810 0.051115 0.062439 0.073526 0.083117 0.084584 0.102110 0.111821 0.118018 0.125256 0.128550 0.138800 0.141442 0.151540 0.158353 0.170861 0.173586 0.195717 0.206039 0.212788 0.218863 0.241817 0.254615 0.273021 0.299948 0.313021 0.322696 0.327221 0.346197 0.354653 0.370659 0.385186 0.396348 0.407110 0.415393 0.435313 0.445168 0.462106 0.468317 0.480392 0.513459 0.539354 0.565632 0.585018 0.624333 0.636064 0.676295 0.681234 0.705710 0.724567 0.756757 0.782089 0.801584 0.822727 0.834785 0.862076 0.871172 0.889211 0.892646 0.899969 0.907444 0.922281 0.948385 0.953429 0.992727 1.002113 1.027708 1.042846 1.052345 1.088688 1.115398 1.137873 1.157276 1.180285 1.199853 1.235969 1.289657 1.324418 1.433417 1.473214 1.661181 1.685493 1.738876 1.773751 1.779671 22.393953 22.518779 22.546049 22.608107 22.629592 22.652215 31.453009 41.470963 41.501327 41.532189 41.540265 41.553325 29.117569 29.118196 29.118286 29.118141 29.118897 22.048241 15.960263 15.957798 15.957568 15.958092 15.957735 15.958314 2.265230 2.456620 2.512959 2.666382 2.565118 2.000776 1.827396 1.746944 1.758199 1.757148 1.702444 1.223074 1.566761 1.313438 1.618075 1.273556 1.694216 1.796323 1.633808 1.609701 1.738998 1.388102 1.475677 1.531897 1.419960 2.163114 2.151935 2.203858 2.146514 2.120628 2.179796 1.979766 2.139708 2.235445 2.282828 2.233154 2.041012 1.552643 1.775367 1.607872 1.287584 1.718182 1.723565 1.990185 1.954489 1.340569 1.600133 1.713585 1.517689 1.544451 1.974467 1.701149 1.597767 1.885399 1.947944 2.033924 1.873958 2.140160 2.064984 2.171441 2.081090 1.368999 1.363015 1.789658 1.454895 1.569890 1.738384 2.203919 1.922927 2.352650 2.141981 1.937528 1.974676 2.380068 2.177996 2.218925 2.323259 2.238116 2.010116 2.113436 2.176753 2.456246 2.437873 2.459526 2.519101 2.426748 2.453169 2.690892 2.757252 2.657460 2.695441 2.941660 2.874400 2.770616 3.139742 3.047766 3.162968 2.990269 3.128124 2.832762 2.767088 2.675295 2.726799 2.859988 2.919913 2.789176 2.819257 2.895296 2.844865 2.787089 2.876355 2.689300 2.986053 3.188105 3.392717 3.486518 3.111697 4.619951 4.617994 5.115505 4.977261 5.216345 57.417261 57.414573 57.398042 57.390895 57.376555 57.389425 80.074077 105.853371 105.850883 105.844083 105.845182 105.844558 6.635372981618D+02 PT2188.500S Thu Jan 4 11:58:39 2018 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 O O O O O N C C C C C C H H H H H H H H H H H H H -0.264777 -0.420524 -0.401624 -0.449686 -0.424972 -0.563804 -0.177629 -0.168064 -0.139898 -0.042087 -0.166930 -0.399517 0.238435 0.267824 0.251282 0.216262 0.233115 0.207120 0.244695 0.281546 0.288991 0.357027 0.329324 0.360876 0.343016 0.00000 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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 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13245 0.85929 0.94576 0.92175 1.03167 1.11290 1.24908 0.27392 0.34071 0.42628 1.13232 0.85950 0.94074 0.92424 1.01846 1.12644 1.29948 0.25205 0.41583 0.49863 1.13234 0.85947 0.94258 0.92879 1.17867 0.98289 1.27978 0.43494 0.23822 0.48369 1.13233 0.85949 0.94113 0.92567 1.04435 1.10370 1.29489 0.33119 0.33520 0.49553 1.13236 0.85948 0.94773 0.90627 1.16807 0.95789 1.30895 0.43652 0.20915 0.51266 1.15922 0.83123 0.82685 0.75842 1.19432 0.93557 0.97643 0.53844 0.17490 0.19629 1.17441 0.81399 0.73998 0.55433 0.85684 0.77857 0.92481 0.08733 0.06881 0.16223 1.17441 0.81403 0.74152 0.54691 0.86559 0.77959 0.91404 0.07187 0.03654 0.13733 1.17443 0.81403 0.74456 0.52230 0.73683 0.90176 0.91871 0.02949 0.10359 0.16160 1.17445 0.81396 0.74746 0.53626 0.87846 0.75264 0.91804 0.01107 0.06105 0.15521 1.17450 0.81405 0.74889 0.53595 0.74048 0.84670 0.92889 0.08508 0.04982 0.20869 1.17438 0.81417 0.74310 0.62066 0.85302 0.80476 0.93844 0.12152 0.10221 0.19151 0.51069 0.26152 0.51162 0.26945 0.51168 0.26474 0.51193 0.25651 0.51369 0.26043 0.51280 0.29990 0.51265 0.23741 0.49563 0.20903 0.49723 0.19446 0.47849 0.15205 0.47882 0.15559 0.47492 0.16357 0.48291 0.16934 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 O O O O O N C C C C C C H H H H H H H H H H H H H -0.293811 -0.467692 -0.461368 -0.463483 -0.439081 -0.591678 -0.161304 -0.081816 -0.107293 -0.048605 -0.133063 -0.363772 0.227795 0.218934 0.223581 0.231558 0.225884 0.187303 0.249944 0.295336 0.308312 0.369461 0.365587 0.361515 0.347756 0.00000 1.41191295e+00 1.03665233e+00 3.73152796e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5887 2.6349 0.9485 4.5521 -86.7971 -63.4360 -70.1591 4.4244 -1.5871 1.3296 -13.3330 10.0280 3.3050 4.4244 -1.5871 1.3296 54.5051 31.9345 9.4812 12.1316 -14.4553 15.2610 0.5122 5.8315 3.1191 6.5067 -1786.3267 -865.2097 -139.6944 63.4304 -9.4767 -3.1056 -14.1660 6.7108 -27.8936 -423.4826 -292.8202 -193.8514 4.6128 -9.3872 10.2459 0 -666.4898919 7.129E-9 4.611E-5 -9.9127648,7.4556037,2.4571611,3.2894502,-1.1799969,0.9885045 C01 [X(C6H13N1O5)] 1.4119129 1.0366523 0.3731528 @ 0.000040036 0.000026505 0.000008411 -0.000005165 -0.000025786 -0.000017105 -0.000091307 0.000089181 0.000014789 0.000022617 0.000038227 -0.000037590 0.000010992 0.000034142 -0.000070453 0.000079620 -0.000049873 -0.000053493 0.000072237 0.000078273 0.000020896 -0.000036303 -0.000106347 -0.000037871 -0.000058093 -0.000075602 -0.000041873 -0.000070956 0.000077393 0.000020571 -0.000046661 -0.000067057 0.000008133 0.000119382 -0.000012635 -0.000009080 -0.000004659 0.000017669 -0.000000467 -0.000030844 0.000074681 0.000040231 -0.000013251 0.000016946 0.000029450 0.000014584 -0.000001321 -0.000026640 0.000011558 -0.000020381 0.000003601 -0.000018815 -0.000009510 0.000000402 -0.000030285 0.000021755 0.000013636 -0.000004238 0.000002396 0.000072128 -0.000023340 0.000042448 0.000014237 -0.000034132 -0.000004105 0.000003959 0.000110724 -0.000091530 -0.000026576 0.000013285 -0.000020307 0.000045608 -0.000026987 -0.000035161 0.000025098 166.06789999999995 AuxInfo=1/0/N:12,10,8,7,9,11,6,5,3,2,4,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s6s9;s5s10;s7;s8;s9;s10;s11;s12;s12;s6;s6;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000230388 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.06789999999995 0 1 AuxInfo=1/0/N:12,10,8,7,9,11,6,5,3,2,4,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s6s9;s5s10;s7;s8;s9;s10;s11;s12;s12;s6;s6;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15724.inp" -scrdir="/scratch/" chk=000230388-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230388 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 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000235 0.000064 0.012163 0.003400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.146468e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 809.2471442796 146 340 146 48 48 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 25 25 25 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 0 166.06789999999995 AuxInfo=1/0/N:12,10,8,7,9,11,6,5,3,2,4,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s6s9;s5s10;s7;s8;s9;s10;s11;s12;s12;s6;s6;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.213244 0.000000 3.738628 2.871507 0.000000 3.769305 2.905752 4.867338 0.000000 2.797989 6.205343 4.328294 6.436511 0.000000 2.421124 4.926761 5.644666 2.923279 4.955413 0.000000 2.896335 1.467821 2.467741 2.404566 4.977381 3.790635 0.000000 2.474625 2.402770 1.463368 3.781857 3.852360 4.272296 1.535432 0.000000 2.465072 2.485507 3.817254 1.464925 5.125973 2.444831 1.530361 2.526271 0.000000 1.490667 3.776929 2.422738 4.246455 2.463759 3.748991 2.518319 1.540199 2.930321 0.000000 1.499840 3.839934 4.259261 2.478524 4.166946 1.436406 2.527241 2.952988 1.546349 2.482681 0.000000 2.401827 4.969740 3.002190 5.708079 1.464138 4.817950 3.905561 2.571610 4.319899 1.531076 3.776124 0.000000 3.311990 2.121912 2.677693 2.601590 5.158041 4.093798 1.112584 2.174217 2.157367 2.788518 2.779213 4.240665 0.000000 2.743930 2.599307 2.126661 4.117911 4.140931 4.466502 2.159517 1.112110 2.788918 2.184479 3.364049 2.793276 3.082439 0.000000 2.707822 2.711475 4.166519 2.131588 5.350199 2.681089 2.173267 2.794771 1.112985 3.325768 2.172309 4.474033 3.083510 2.595677 0.000000 2.132220 4.116946 2.647757 4.385758 2.712395 4.031769 2.779751 2.179154 3.313417 1.111493 2.715481 2.172941 2.587054 3.101518 3.990563 0.000000 2.134747 4.163164 4.372076 2.715989 4.309265 2.084947 2.775602 3.314965 2.186192 2.705619 1.110665 4.065080 2.564105 4.006589 3.094954 2.462117 0.000000 2.666995 5.043437 3.363201 5.911716 2.133517 4.974912 4.167724 2.783249 4.455328 2.168666 4.088114 1.111380 4.750036 2.542568 4.328696 3.090329 4.630824 0.000000 3.374024 5.196145 2.713890 6.337659 2.068193 5.781553 4.278998 2.858182 5.004748 2.167409 4.620108 1.100280 4.489712 3.184821 5.229745 2.493852 4.765478 1.803330 0.000000 2.668940 5.112768 5.927587 3.338603 5.169346 1.025182 4.137524 4.483212 2.734459 4.077109 2.080259 4.969739 4.667075 4.420527 2.532691 4.591753 2.979081 4.897309 5.992164 0.000000 2.849772 5.826897 6.280398 3.754508 4.970234 1.022613 4.594825 4.975879 3.365641 4.187588 2.094900 5.125425 4.742221 5.254868 3.687466 4.313517 2.359827 5.384451 6.098961 1.706527 0.000000 4.752360 0.991182 3.780965 2.504356 6.959979 5.006093 2.008464 3.269518 2.622227 4.505412 4.077437 5.807633 2.406589 3.496076 2.919354 4.741773 4.328973 5.912694 6.089136 5.232656 5.912484 0.000000 4.445859 2.411525 0.992470 4.878258 5.296624 6.114880 2.546995 1.993941 4.007496 3.274071 4.760174 3.935664 2.805170 2.430594 4.297140 3.507343 4.904966 4.158407 3.656641 6.361301 6.841487 3.301856 0.000000 3.936971 3.855157 5.680474 0.994669 6.673413 2.446058 3.250599 4.487066 1.993389 4.708307 2.519318 6.118382 3.435701 4.760352 2.467314 4.853960 2.795354 6.298197 6.859974 2.859178 3.199314 3.461438 5.778220 0.000000 2.303141 6.204876 4.753256 6.023852 0.993192 4.187802 4.906208 3.986476 4.756580 2.535172 3.620323 1.988199 5.133689 4.222220 4.944844 2.855464 3.846523 2.442206 2.870157 4.372191 4.118935 6.873704 5.680271 6.127275 0.000000 C6H13NO5 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 0 166.06789999999995 AuxInfo=1/0/N:12,10,8,7,9,11,6,5,3,2,4,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s6s9;s5s10;s7;s8;s9;s10;s11;s12;s12;s6;s6;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1234568 0.7637014 0.4755540 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= 4851 NPrTT= 24601 LenC2= 4611 LenP2D= 16010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.85D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.261836418395 -666.281959362304 -0.020122943909 -666.478026113751 -0.196066751447 -666.486546626108 -0.008520512357 -666.489752556941 -0.003205930833 -666.489869857472 -0.000117300531 -666.489873620865 -0.000003763392 -666.489875016089 -0.000001395224 -666.489843211135 0.000031804954 -666.489843353480 -0.000000142345 -666.489843355458 -0.000000001978 -666.489843381701 -0.000000026243 -666.489843383154 -0.000000001453 -666.489843383188 -0.000000000034 -666.489843383199 -0.000000000011 -666.489843383 15 6.635375014699e+02 -3.182819883127e+03 1.043545393995e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 402653184 MDV= 344986095 LenX= 344986095 LenY= 344964338 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178135. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.03D-15 1.28D-09 XBig12= 8.57D+01 1.97D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.03D-15 1.28D-09 XBig12= 1.28D+01 3.59D-01. 75 vectors produced by pass 2 Test12= 6.03D-15 1.28D-09 XBig12= 3.50D-02 2.00D-02. 75 vectors produced by pass 3 Test12= 6.03D-15 1.28D-09 XBig12= 1.23D-05 3.28D-04. 41 vectors produced by pass 4 Test12= 6.03D-15 1.28D-09 XBig12= 7.07D-10 5.45D-06. 3 vectors produced by pass 5 Test12= 6.03D-15 1.28D-09 XBig12= 5.66D-14 3.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 344 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.417 4.211 98.462 -0.428 0.537 67.046 146.085 6.300 150.468 -1.488 -0.167 115.479 (Enter /mnt/data/applications/G09/g09/l716.exe) PT880.400S Thu Jan 4 12:02:33 2018 -18.77975 -18.77505 -18.77274 -18.76357 -18.74812 -14.01740 -9.99969 -9.96756 -9.96392 -9.96110 -9.95807 -9.93779 -0.96410 -0.94678 -0.94087 -0.92432 -0.91436 -0.83636 -0.72566 -0.69917 -0.62702 -0.58881 -0.55989 -0.53988 -0.50010 -0.49037 -0.47473 -0.46186 -0.43769 -0.43424 -0.42883 -0.40259 -0.38987 -0.38426 -0.36227 -0.36039 -0.33959 -0.32447 -0.30470 -0.29228 -0.28922 -0.26647 -0.24856 -0.23610 -0.23438 -0.22645 -0.22298 -0.21068 0.00591 0.02881 0.05112 0.06244 0.07353 0.08313 0.08459 0.10211 0.11182 0.11802 0.12526 0.12856 0.13880 0.14144 0.15154 0.15836 0.17086 0.17359 0.19572 0.20604 0.21279 0.21887 0.24182 0.25462 0.27302 0.29995 0.31302 0.32270 0.32722 0.34620 0.35466 0.37067 0.38518 0.39636 0.40712 0.41538 0.43532 0.44518 0.46210 0.46834 0.48041 0.51346 0.53935 0.56565 0.58502 0.62434 0.63607 0.67631 0.68124 0.70572 0.72457 0.75676 0.78209 0.80159 0.82272 0.83480 0.86209 0.87118 0.88922 0.89265 0.89997 0.90745 0.92228 0.94839 0.95343 0.99272 1.00211 1.02771 1.04285 1.05234 1.08869 1.11540 1.13788 1.15729 1.18027 1.19986 1.23598 1.28965 1.32442 1.43342 1.47321 1.66119 1.68550 1.73888 1.77376 1.77968 22.39396 22.51878 22.54605 22.60811 22.62960 22.65222 31.45301 41.47096 41.50133 41.53219 41.54027 41.55333 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 O O O O O N C C C C C C H H H H H H H H H H H H H -0.293888 -0.467674 -0.461347 -0.463498 -0.439104 -0.591701 -0.161330 -0.081892 -0.107298 -0.048422 -0.132995 -0.363731 0.227775 0.218935 0.223587 0.231509 0.225860 0.187298 0.249928 0.295342 0.308315 0.369471 0.365594 0.361517 0.347751 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O N C C C C C C -0.293888 -0.098203 -0.095753 -0.101982 -0.091354 0.011956 0.066445 0.137044 0.116289 0.183087 0.092866 0.073494 0.00000 -1.35527115e+00 -1.13183569e+00 2.99776192e-01 9.94169719e+01 4.21138223e+00 9.84623604e+01 -4.28239099e-01 5.36910054e-01 6.70463773e+01 -22.3146 -12.5348 0.0003 0.0007 0.0012 3.1159 63.5565 93.5787 106.9874 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 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 63.5513 93.5572 106.9763 136.4076 172.4538 210.2981 220.8687 259.8647 278.1410 312.6653 346.8835 376.8045 396.4578 409.1436 421.1874 440.4301 449.2524 474.0421 489.7003 531.3083 562.5497 581.4028 600.8576 696.1512 843.8589 901.7973 944.1800 960.5038 977.1533 985.4492 1020.2053 1043.7541 1048.4958 1050.7768 1073.6101 1105.9160 1154.7245 1171.5329 1197.1394 1200.8559 1221.0998 1234.6122 1254.6893 1279.7537 1290.5623 1300.6952 1315.9139 1320.3868 1340.0953 1373.1008 1380.0916 1392.4946 1395.1475 1408.5621 1463.8123 1651.8594 2952.1465 2955.7058 2956.8257 2967.5954 2980.6585 2990.2223 3107.8064 3472.6971 3505.7930 3531.6004 3546.6749 3566.6612 3599.6119 6.0923 4.7986 5.4887 5.0457 2.7422 3.9091 4.0589 3.5758 4.1629 4.4682 1.6561 2.0825 3.5968 2.2176 1.1802 1.7421 1.9273 1.4803 1.2753 2.2503 4.4401 2.5987 3.9277 1.6439 2.6322 5.7436 4.3838 4.7943 4.3991 2.7640 2.7045 2.5747 3.2925 3.0295 2.4348 2.1931 1.5033 1.5349 1.3259 1.6288 1.1506 1.3284 1.2080 1.2340 1.2816 1.2414 1.2582 1.2648 1.2259 1.6798 1.3543 1.6049 1.4321 1.7001 1.0819 1.0998 1.0809 1.0732 1.0814 1.0825 1.0846 1.0864 1.0939 1.0458 1.0650 1.0651 1.0656 1.0658 1.0978 0.0145 0.0247 0.0370 0.0553 0.0480 0.1019 0.1167 0.1423 0.1897 0.2574 0.1174 0.1742 0.3331 0.2187 0.1234 0.1991 0.2292 0.1960 0.1802 0.3743 0.8279 0.5176 0.8355 0.4694 1.1043 2.7520 2.3026 2.6060 2.4748 1.5814 1.6585 1.6526 2.1326 1.9708 1.6535 1.5803 1.1810 1.2412 1.1195 1.3839 1.0108 1.1930 1.1204 1.1908 1.2576 1.2374 1.2837 1.2992 1.2971 1.8661 1.5198 1.8336 1.6423 1.9874 1.3659 1.7681 5.5502 5.5238 5.5706 5.6170 5.6774 5.7231 6.2250 7.4309 7.7120 7.8268 7.8974 7.9879 8.3810 1.5717 5.1852 1.8624 3.6498 1.7337 2.3127 19.9387 14.1924 2.3996 24.7235 17.1577 5.6882 7.3399 24.0793 61.3652 104.6916 198.7172 67.8338 194.6443 68.7464 25.3832 12.7819 34.4543 252.1944 51.2641 136.9125 163.5423 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