Gaussian 09 GINC-KIMIK2064 CBGUSER 000195251 EM64L-G09RevD.01 1-Nov-2017 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 188.16279999999995 0 1 AuxInfo=1/0/N:12,6,7,13,10,11,9,8,5,4,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:19SOO1NN2CCC3C3C3C3C3C3HHHHHH/rB:;;;;s4;s2s6;s2s4s5;s3s4;s9;s1s5s10;s10;s1s12;s6;s6;s7;s7;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21752.inp" -scrdir="/scratch/" chk=000195251.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 000195251 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 9 10 10 12 12 13 11 13 7 8 9 6 8 9 8 11 7 14 15 16 17 10 11 12 13 18 19 1.7357 1.7499 1.4861 1.3629 1.2078 1.4865 1.4122 1.4602 1.3362 1.3824 1.5401 1.1121 1.1121 1.1021 1.1021 1.4506 1.4021 1.443 1.3577 1.085 1.0764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 6 6 8 8 4 4 4 7 7 14 2 2 2 6 6 16 2 2 4 3 3 4 9 9 11 1 1 5 10 10 13 1 1 12 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 8 8 9 9 11 7 14 15 14 15 15 6 16 17 16 17 17 4 5 5 4 10 10 11 12 12 5 10 10 13 18 18 12 19 19 92.2279 108.6595 110.5552 126.8751 122.5697 112.54 102.2181 110.4789 110.4832 113.216 113.1993 107.2374 107.1427 104.2434 104.2482 114.4107 114.4126 111.2185 111.4245 122.3519 126.2236 118.1573 131.4996 110.3431 121.8536 125.6163 112.5302 122.9945 110.5355 126.47 113.0433 121.0967 125.86 111.6632 120.1719 128.1649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 8 8 8 7 7 8 8 8 9 9 9 6 6 9 9 6 6 8 8 11 11 8 8 4 4 4 14 14 14 15 15 15 3 3 4 4 9 9 12 12 9 9 11 11 10 10 18 18 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 11 11 13 13 7 7 7 8 8 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 10 12 19 6 16 17 4 5 7 14 15 7 14 15 2 5 2 5 3 10 3 10 2 4 1 10 2 16 17 2 16 17 2 16 17 11 12 11 12 1 5 1 5 13 18 13 18 1 19 1 19 179.9895 0.0017 -0.0007 -179.9943 0.0243 -121.6107 121.6639 -0.0226 179.9777 0.0036 -120.7544 120.7442 179.986 59.2279 -59.2734 0.0119 -179.9885 -179.9714 0.0282 0.0006 -179.9972 179.981 -0.0167 179.9849 -0.0146 -179.9932 -0.0074 -0.0163 114.992 -115.0314 118.8255 -126.1663 3.8103 -118.8551 -3.8468 126.1298 179.9995 0.0063 -0.0032 -179.9964 -179.9963 0.0164 -0.0023 -179.9895 179.9956 -0.0105 0.0018 179.9958 -0.0005 179.9924 -179.9941 -0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22868 LenC2= 4135 LenP2D= 14422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.31D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00404 0.00985 0.01153 0.01258 0.01492 0.01514 0.01687 0.01787 0.01910 0.02046 0.02062 0.02285 0.04149 0.04495 0.05384 0.05716 0.08171 0.08814 0.11242 0.11538 0.14725 0.16032 0.19952 0.22850 0.23207 0.24793 0.24979 0.24996 0.25541 0.26247 0.27865 0.28765 0.30197 0.32187 0.32378 0.32391 0.33449 0.33464 0.33815 0.34170 0.35421 0.36459 0.36900 0.38836 0.39927 0.43533 0.47638 0.49748 0.52063 0.56658 0.90753 RFO step: Lambda=-3.75862639D-06. 1 2 0.00072619 0.00000059 0.00000047 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 3.40722 3.42140 2.84335 2.62144 2.39023 2.79030 2.62552 2.72133 2.49154 2.60798 2.95086 2.08314 2.08315 2.08011 2.08015 2.76023 2.67766 2.72359 2.60941 2.06347 2.05703 1.56207 1.88715 1.96563 2.15698 2.16058 1.97071 1.77617 1.92422 1.92411 1.97410 1.97423 1.88910 1.85790 1.86416 1.86420 1.97334 1.97321 1.92309 1.93793 2.14641 2.19885 2.09862 2.24733 1.93724 2.08527 2.21759 1.98032 2.12742 1.94203 2.21373 1.97131 2.14203 2.16985 1.96905 2.06706 2.24708 3.14125 -0.00004 0.00000 3.14134 0.00252 -2.11034 2.11524 -0.00117 3.14028 0.00224 -2.09694 2.10153 -3.14110 1.04290 -1.04181 -0.00078 3.14096 -3.14062 0.00112 0.00098 -3.14058 3.14063 -0.00093 3.14139 -0.00037 3.14152 -0.00044 -0.00278 2.03862 -2.04416 2.06101 -2.18077 0.01963 -2.06651 -0.02510 2.17529 -3.14138 0.00035 0.00018 -3.14128 -3.14141 0.00051 0.00007 -3.14119 3.14140 0.00004 -0.00007 -3.14143 0.00004 -3.14127 3.14139 0.00008 -0.00023 -0.00026 -0.00006 -0.00019 0.00004 0.00005 0.00063 -0.00054 0.00001 0.00003 -0.00016 0.00004 0.00004 -0.00002 -0.00003 0.00003 -0.00008 0.00015 -0.00046 -0.00005 -0.00008 0.00034 -0.00002 -0.00025 0.00031 -0.00006 0.00004 0.00008 -0.00006 -0.00006 0.00003 0.00002 -0.00001 0.00014 -0.00006 -0.00007 -0.00005 -0.00004 0.00007 0.00005 0.00012 -0.00017 0.00012 -0.00036 0.00024 -0.00012 0.00008 0.00004 0.00024 -0.00032 0.00007 0.00018 -0.00011 -0.00007 -0.00024 -0.00002 0.00026 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00005 0.00000 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00028 0.00022 -0.00006 0.00019 0.00023 0.00003 -0.00007 -0.00054 0.00003 -0.00016 0.00008 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00005 -0.00024 -0.00015 -0.00002 -0.00007 -0.00018 -0.00002 0.00009 -0.00003 -0.00006 0.00003 -0.00007 0.00003 0.00004 -0.00004 -0.00004 0.00007 0.00005 -0.00013 -0.00012 0.00001 0.00001 0.00016 -0.00006 0.00009 -0.00003 -0.00011 -0.00013 0.00024 -0.00019 0.00015 0.00004 -0.00003 0.00002 0.00001 0.00006 0.00006 -0.00012 0.00007 -0.00022 0.00016 0.00001 0.00003 -0.00002 -0.00001 0.00005 0.00009 0.00003 -0.00003 -0.00001 0.00004 0.00011 -0.00002 0.00002 0.00009 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00006 -0.00017 0.00006 -0.00007 -0.00019 0.00004 -0.00004 -0.00016 0.00007 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00061 -0.00079 -0.00019 -0.00036 0.00013 0.00019 0.00157 -0.00143 0.00000 0.00007 -0.00061 0.00011 0.00009 -0.00006 -0.00010 0.00007 -0.00013 0.00039 -0.00080 -0.00011 -0.00020 0.00134 -0.00011 -0.00090 0.00109 -0.00019 0.00029 0.00043 -0.00060 -0.00056 0.00052 0.00047 -0.00029 0.00032 -0.00017 -0.00023 -0.00028 -0.00021 0.00056 0.00027 0.00033 -0.00060 0.00065 -0.00152 0.00087 -0.00057 0.00036 0.00021 0.00093 -0.00114 0.00020 0.00071 -0.00047 -0.00024 -0.00113 -0.00036 0.00149 -0.00026 -0.00077 0.00081 0.00038 0.00105 0.00129 0.00084 -0.00047 -0.00077 0.00096 0.00040 0.00149 0.00067 0.00011 0.00120 -0.00035 -0.00004 -0.00007 0.00024 0.00029 0.00002 -0.00002 -0.00030 0.00022 -0.00013 -0.00046 0.00012 -0.00117 -0.00133 -0.00097 -0.00138 -0.00154 -0.00118 -0.00099 -0.00114 -0.00078 -0.00002 -0.00033 0.00028 -0.00003 0.00031 -0.00022 0.00058 0.00004 0.00032 0.00006 0.00003 -0.00023 -0.00063 -0.00015 -0.00037 0.00012 -0.00033 -0.00057 -0.00025 -0.00017 0.00036 0.00022 0.00151 -0.00197 0.00003 -0.00008 -0.00054 0.00012 0.00010 -0.00005 -0.00009 0.00008 -0.00018 0.00015 -0.00095 -0.00013 -0.00028 0.00116 -0.00013 -0.00081 0.00106 -0.00025 0.00032 0.00036 -0.00057 -0.00052 0.00048 0.00044 -0.00022 0.00036 -0.00029 -0.00036 -0.00027 -0.00020 0.00072 0.00021 0.00042 -0.00063 0.00054 -0.00165 0.00111 -0.00077 0.00052 0.00025 0.00090 -0.00112 0.00021 0.00077 -0.00041 -0.00036 -0.00106 -0.00059 0.00165 -0.00025 -0.00074 0.00078 0.00037 0.00110 0.00138 0.00087 -0.00050 -0.00078 0.00100 0.00050 0.00146 0.00070 0.00020 0.00116 -0.00036 -0.00007 -0.00006 0.00023 0.00031 0.00004 -0.00003 -0.00029 0.00021 -0.00012 -0.00045 0.00012 -0.00123 -0.00150 -0.00091 -0.00146 -0.00173 -0.00114 -0.00103 -0.00131 -0.00071 -0.00001 -0.00031 0.00028 -0.00002 0.00030 -0.00022 0.00056 0.00004 0.00032 0.00006 0.00004 -0.00022 -0.00062 -0.00015 -0.00035 0.00011 3.40690 3.42083 2.84310 2.62127 2.39059 2.79052 2.62703 2.71937 2.49156 2.60789 2.95032 2.08326 2.08325 2.08006 2.08006 2.76031 2.67748 2.72374 2.60846 2.06333 2.05676 1.56323 1.88701 1.96482 2.15803 2.16033 1.97103 1.77653 1.92365 1.92360 1.97458 1.97467 1.88888 1.85826 1.86387 1.86385 1.97307 1.97301 1.92381 1.93814 2.14683 2.19822 2.09916 2.24568 1.93835 2.08450 2.21811 1.98057 2.12832 1.94091 2.21395 1.97208 2.14162 2.16949 1.96799 2.06647 2.24873 3.14099 -0.00078 0.00078 -3.14148 0.00362 -2.10896 2.11611 -0.00167 3.13949 0.00324 -2.09644 2.10300 -3.14040 1.04310 -1.04064 -0.00114 3.14090 -3.14068 0.00135 0.00129 -3.14054 3.14061 -0.00122 -3.14159 -0.00049 3.14107 -0.00031 -0.00400 2.03712 -2.04507 2.05955 -2.18251 0.01849 -2.06754 -0.02641 2.17458 -3.14139 0.00004 0.00046 -3.14130 -3.14111 0.00029 0.00063 -3.14116 -3.14147 0.00010 -0.00004 3.14154 -0.00057 -3.14142 3.14104 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000626 0.000138 0.002462 0.000726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.570693e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 9 10 10 12 12 13 11 13 7 8 9 6 8 9 8 11 7 14 15 16 17 10 11 12 13 18 19 1.803 1.8105 1.5046 1.3872 1.2649 1.4766 1.3894 1.4401 1.3185 1.3801 1.5615 1.1023 1.1024 1.1007 1.1008 1.4606 1.417 1.4413 1.3808 1.0919 1.0885 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001 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 11 7 6 6 8 8 4 4 4 7 7 14 2 2 2 6 6 16 2 2 4 3 3 4 9 9 11 1 1 5 10 10 13 1 1 12 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 8 8 9 9 11 7 14 15 14 15 15 6 16 17 16 17 17 4 5 5 4 10 10 11 12 12 5 10 10 13 18 18 12 19 19 89.4998 108.1255 112.6223 123.5856 123.792 112.9133 101.7671 110.2495 110.2437 113.1077 113.1152 108.2375 106.4497 106.8083 106.8109 113.0643 113.0565 110.1849 111.0351 122.9803 125.9846 120.242 128.7625 110.9955 119.477 127.0588 113.4642 121.8922 111.2702 126.8376 112.9476 122.7291 124.3233 112.8181 118.4337 128.7481 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003 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 13 13 11 11 8 8 8 7 7 8 8 8 9 9 9 6 6 9 9 6 6 8 8 11 11 8 8 4 4 4 14 14 14 15 15 15 3 3 4 4 9 9 12 12 9 9 11 11 10 10 18 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 11 11 13 13 7 7 7 8 8 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 10 12 19 6 16 17 4 5 7 14 15 7 14 15 2 5 2 5 3 10 3 10 2 4 1 10 2 16 17 2 16 17 2 16 17 11 12 11 12 1 5 1 5 13 18 13 18 1 19 1 179.9801 -0.002 -0.0003 -180.0145 0.1444 -120.9135 121.1946 -0.067 179.9246 0.1284 -120.1461 120.409 -179.9717 59.7538 -59.6911 -0.0448 179.9639 -179.9444 0.0642 0.0562 -179.942 179.9451 -0.0532 -180.0114 -0.0211 179.9957 -0.0251 -0.1592 116.8046 -117.1219 118.0871 -124.9491 1.1245 -118.4022 -1.4384 124.6352 -179.9875 0.02 0.0105 -179.982 -179.9896 0.0294 0.0038 -179.9772 -180.0113 0.0024 -0.0041 180.0096 0.0025 -179.9815 179.9885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.16279999999995 AuxInfo=1/0/N:12,6,7,13,10,11,9,8,5,4,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:19SOO1NN2CCC3C3C3C3C3C3HHHHHH/rB:;;;;s4;s2s6;s2s4s5;s3s4;s9;s1s5s10;s10;s1s12;s6;s6;s7;s7;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.102310 0.000000 5.010285 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-0.24099 -0.00086 0.10171 -0.04141 -0.44364 -0.57004 -0.53690 0.14804 0.63019 -0.27478 -0.00044 -0.59774 0.53741 0.65106 -1.42652 -0.00328 -3.49247 1.17883 2.78324 -0.62903 -0.91984 0.11010 0.09997 0.00006 -0.08409 0.19544 -0.17070 -0.01763 -0.02813 0.00487 -0.06858 -0.01595 -0.12269 -0.00482 0.06076 -0.00003 -0.06479 -0.00356 0.01828 -0.03540 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74104 1.22735 0.97763 1.00699 1.09899 0.81413 1.79157 1.79932 1.80637 0.21116 0.20946 0.20921 0.62131 0.72811 0.80648 0.27007 0.48173 0.82213 1.13238 0.85927 0.95735 0.88377 0.97309 1.15028 1.30359 0.14116 0.34510 0.45212 1.13241 0.85925 0.97025 0.83640 1.30391 1.07322 1.04262 0.43045 0.19546 0.36581 1.15930 0.83092 0.83222 0.72063 0.95847 0.95568 1.14397 0.17329 0.10003 0.44666 1.15966 0.83042 0.87742 0.74706 0.88649 1.12622 0.94012 -0.17025 0.26042 0.29133 1.17430 0.81428 0.73629 0.62284 0.74324 0.91554 0.98269 0.03460 0.08406 0.23401 1.17441 0.81411 0.75118 0.63277 0.83863 0.75414 0.99874 0.08903 0.05097 0.22719 1.17440 0.81426 0.78864 0.21381 0.85156 0.83246 0.83313 -0.04471 0.18744 0.16748 1.17447 0.81390 0.79252 0.16486 0.86950 0.87922 0.77633 0.11872 0.06972 0.15649 1.17422 0.81401 0.74780 0.39884 0.91113 0.88963 0.86070 -0.03964 -0.28007 0.24895 1.17427 0.81396 0.74326 0.68610 0.87110 0.91282 0.83554 0.01265 0.17385 0.27315 1.17434 0.81409 0.75390 0.47880 0.89363 0.95662 0.78587 0.01529 0.10598 0.21393 1.17432 0.81417 0.75481 0.64328 0.96942 0.84101 0.83884 0.19678 0.01964 0.30463 0.50693 0.23123 0.50691 0.23128 0.51340 0.23503 0.51341 0.23503 0.51127 0.21491 0.51139 0.20933 -2.7877 -1.2425 -0.0338 3.0522 -56.1700 -98.1469 -81.3166 3.1751 -0.1787 -0.9361 22.3745 -19.6024 -2.7721 3.1751 -0.1787 -0.9361 -72.3252 -25.7009 -6.9830 -10.6391 -27.7569 -2.7262 -30.6351 -11.8921 -2.4683 1.2894 -1981.0569 -1012.2724 -99.7479 -93.0049 1.2335 -99.7100 -26.3932 5.5686 -20.1295 -550.9762 -423.0078 -164.4051 -7.0036 2.1479 -31.9461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16279999999995 AuxInfo=1/0/N:12,6,7,13,10,11,9,8,5,4,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:19SOO1NN2CCC3C3C3C3C3C3HHHHHH/rB:;;;;s4;s2s6;s2s4s5;s3s4;s9;s1s5s10;s10;s1s12;s6;s6;s7;s7;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.163940 0.000000 5.124984 4.629401 0.000000 4.473614 2.288728 2.347007 0.000000 2.790125 2.377792 4.227735 2.412745 0.000000 5.939717 2.456205 2.897183 1.476563 3.656227 0.000000 6.293580 1.504635 4.366129 2.357760 3.612686 1.561528 0.000000 3.954263 1.387205 3.629371 1.389368 1.318464 2.385123 2.342421 0.000000 4.061511 3.665294 1.264856 1.440068 2.967837 2.570322 3.763057 2.495943 0.000000 2.666884 4.121457 2.459022 2.390522 2.501450 3.802251 4.684617 2.744122 1.460650 0.000000 1.803025 3.570064 3.691741 2.676167 1.380083 4.137621 4.552489 2.249409 2.485586 1.416957 0.000000 2.669046 5.549906 3.125423 3.783928 3.719014 5.128769 6.111094 4.165724 2.597701 1.441264 2.389838 0.000000 1.810526 6.084952 4.463643 4.708031 3.901996 6.147737 6.908293 4.721304 3.757498 2.352839 2.543995 1.380842 0.000000 6.452490 3.216460 2.913239 2.126529 4.329440 1.102349 2.237112 3.125814 2.882079 4.192132 4.686271 5.411738 6.508675 0.000000 6.453587 3.218739 2.911721 2.126462 4.331152 1.102357 2.237211 3.127441 2.881585 4.192421 4.687318 5.411783 6.509130 1.786327 0.000000 6.935017 2.105571 4.998945 3.114081 4.254143 2.235347 1.100747 3.059174 4.465412 5.389218 5.232114 6.799426 7.584576 3.018717 2.425659 0.000000 6.938160 2.105618 5.000857 3.116346 4.256530 2.235266 1.100766 3.061123 4.467797 5.392042 5.235016 6.802410 7.587773 2.425342 3.017205 1.805408 0.000000 3.727068 6.298612 2.990236 4.298389 4.685194 5.480384 6.655267 4.943896 2.922339 2.229652 3.414605 1.091939 2.190760 5.637466 5.636974 7.330320 7.333221 0.000000 2.517876 7.159981 5.350010 5.783494 4.934168 7.211233 7.996572 5.803080 4.768580 3.409033 3.601243 2.230068 1.088536 7.540178 7.540507 8.666214 8.669550 2.678378 0.000000 1.4950612 0.5445875 0.4012427 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= 146 146 146 147 147 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 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= 4465 NPrTT= 22868 LenC2= 4124 LenP2D= 14379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.36D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 147 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -965.376275166997 -965.128275352064 0.247999814934 -965.559669983766 -0.431394631703 -965.623955248187 -0.064285264421 -965.653107203109 -0.029151954922 -965.657713217074 -0.004606013965 -965.658361906312 -0.000648689238 -965.658416139776 -0.000054233464 -965.658428859898 -0.000012720123 -965.658429907502 -0.000001047603 -965.658530649340 -0.000100741838 -965.658530589877 0.000000059463 -965.658530789653 -0.000000199776 -965.658530898429 -0.000000108775 -965.658530917887 -0.000000019458 -965.658530918946 -0.000000001060 -965.658530919014 -0.000000000068 -965.658530919016 -0.000000000002 -965.658530919018 -0.000000000002 -965.658530919 19 9.626277290759e+02 -3.999081255455e+03 1.206790288395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09675203e+00 -4.88845601e-01 -1.32826457e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.018277408 0.044394924 0.002058723 -0.001403262 0.010756862 0.000588719 0.000987111 -0.081655258 -0.004213711 -0.000289849 0.024970680 0.001216768 -0.013483766 -0.007344208 -0.000225294 0.007220570 -0.017273395 -0.000974301 -0.010057036 0.010109494 0.000605868 0.026656185 -0.006081816 -0.000567518 -0.014933039 0.071859984 0.003866539 0.009350111 -0.013397292 -0.000806049 -0.025242574 -0.005763150 -0.000001756 -0.018366539 -0.019825205 -0.000804632 0.013359645 -0.004983517 -0.000373854 0.001464017 0.003837076 -0.003646455 0.001589258 0.003431229 0.004002960 -0.003045630 -0.005065644 0.001885615 -0.003094588 -0.004845868 -0.002317076 0.003167864 -0.004189094 -0.000261398 0.007844111 0.001064201 -0.000033147 0.081655258 0.018151139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -965.670174540536 -965.670190461419 -0.000015920883 -965.670130517739 0.000059943681 -965.670223470752 -0.000092953013 -965.670227461961 -0.000003991209 -965.670227579865 -0.000000117903 -965.670227617276 -0.000000037411 -965.670227619051 -0.000000001775 -965.670227619104 -0.000000000053 -965.670227619150 -0.000000000046 -965.670227619152 -0.000000000002 -965.670227619 11 9.621314936504e+02 -3.983969894636e+03 1.199515486044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -88.128558 -18.835165 -18.751338 -14.082970 -14.024391 -10.054374 -10.025658 -9.996910 -9.985953 -9.980797 -9.940484 -9.933519 -9.924110 -7.729852 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0.07650 -0.00277 -0.05989 -0.00342 0.01525 -0.03144 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74108 1.22729 0.97849 1.00663 1.10129 0.83749 1.79072 1.79746 1.80667 0.21153 0.21009 0.20948 0.60644 0.69900 0.80531 0.30914 0.49371 0.84543 1.13243 0.85923 0.95942 0.89513 0.96035 1.13892 1.30609 0.15623 0.34987 0.45620 1.13252 0.85917 0.97390 0.86142 1.30544 1.02754 1.04165 0.44966 0.21762 0.38404 1.15924 0.83096 0.83218 0.69876 0.97059 0.96800 1.14339 0.16942 0.08291 0.43699 1.15962 0.83045 0.87654 0.73568 0.89515 1.13547 0.93644 -0.17986 0.25527 0.28699 1.17430 0.81427 0.73782 0.62225 0.74190 0.91340 0.98904 0.03270 0.08390 0.24261 1.17443 0.81413 0.74920 0.64201 0.84317 0.73931 0.99678 0.09420 0.05269 0.21675 1.17436 0.81429 0.78678 0.20501 0.85405 0.83495 0.84045 -0.04188 0.18922 0.16357 1.17451 0.81395 0.78827 0.20461 0.86522 0.86369 0.76915 0.12029 0.05717 0.17242 1.17425 0.81402 0.74921 0.41000 0.91136 0.88344 0.84910 -0.06221 -0.30129 0.24440 1.17435 0.81397 0.73908 0.71856 0.85129 0.89801 0.82491 0.03490 0.16513 0.27211 1.17437 0.81412 0.75418 0.49522 0.88897 0.94903 0.78212 0.01624 0.09678 0.21759 1.17443 0.81417 0.75358 0.66157 0.95547 0.81416 0.82155 0.19801 0.02846 0.30815 0.51035 0.22056 0.51031 0.22058 0.51375 0.23773 0.51373 0.23781 0.50715 0.21999 0.50706 0.22506 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N C C C C C C C C H H H H H H 0.322780 -0.213865 -0.252955 -0.292442 0.068253 -0.352199 -0.322662 0.179192 0.170728 0.327724 -0.492318 -0.188620 -0.529538 0.269087 0.269107 0.248516 0.248464 0.272867 0.267879 0.00000 -1.07716511e+00 -4.01929239e-01 -9.93101076e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7379 -1.0216 -0.0252 2.9224 -56.0308 -98.8727 -81.7350 3.2634 -0.1793 -0.9563 22.8487 -19.9932 -2.8555 3.2634 -0.1793 -0.9563 -72.6419 -25.4441 -7.1835 -8.7226 -30.6961 -2.9328 -31.5220 -12.9031 -2.4160 1.4762 -1989.2986 -1039.6790 -100.5295 -94.3811 0.9423 -104.1394 -27.0942 5.5407 -21.0774 -560.1669 -430.2113 -169.6564 -7.2547 2.1772 -33.3687 0 -965.6702276 3.465E-9 3.157E-4 16.9874725,-14.8644839,-2.1229887,2.4262269,-0.1332848,-0.710953 C01 [X(C8H6N2O2S1)] -1.0771651 -0.4019292 -0.009931 @ -0.000135903 -0.000641550 -0.000050928 0.000069780 -0.000089262 0.000016025 0.000197184 -0.000061014 -0.000012885 0.000621846 -0.001321587 -0.000088007 0.000010231 -0.000157379 -0.000014459 -0.000374736 0.000456741 0.000017168 0.000071319 -0.000112700 -0.000010964 -0.000388606 0.000821217 0.000062784 -0.000720714 0.000743253 0.000054854 0.000197303 -0.000185390 -0.000030328 -0.000032338 0.000293238 0.000044736 0.000304344 0.000552925 0.000017106 0.000021668 -0.000371940 0.000003870 0.000057559 -0.000059248 0.000017166 0.000050562 -0.000059685 -0.000018739 0.000077603 0.000001816 -0.000030708 0.000074497 0.000003317 0.000009295 -0.000027553 0.000043550 -0.000000647 -0.000074045 0.000143698 0.000014662 188.16279999999995 AuxInfo=1/0/N:12,6,7,13,10,11,9,8,5,4,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:19SOO1NN2CCC3C3C3C3C3C3HHHHHH/rB:;;;;s4;s2s6;s2s4s5;s3s4;s9;s1s5s10;s10;s1s12;s6;s6;s7;s7;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000195251 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.16279999999995 0 1 AuxInfo=1/0/N:12,6,7,13,10,11,9,8,5,4,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:19SOO1NN2CCC3C3C3C3C3C3HHHHHH/rB:;;;;s4;s2s6;s2s4s5;s3s4;s9;s1s5s10;s10;s1s12;s6;s6;s7;s7;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12523.inp" -scrdir="/scratch/" chk=000195251-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 000195251 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001434 0.000318 0.004220 0.001631 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.027650e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 856.6526603653 150 348 150 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16279999999995 AuxInfo=1/0/N:12,6,7,13,10,11,9,8,5,4,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:19SOO1NN2CCC3C3C3C3C3C3HHHHHH/rB:;;;;s4;s2s6;s2s4s5;s3s4;s9;s1s5s10;s10;s1s12;s6;s6;s7;s7;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.163940 0.000000 5.124984 4.629401 0.000000 4.473614 2.288728 2.347007 0.000000 2.790126 2.377792 4.227736 2.412746 0.000000 5.939717 2.456205 2.897183 1.476563 3.656227 0.000000 6.293581 1.504635 4.366129 2.357760 3.612687 1.561529 0.000000 3.954264 1.387204 3.629371 1.389368 1.318464 2.385123 2.342421 0.000000 4.061511 3.665294 1.264856 1.440068 2.967837 2.570322 3.763057 2.495943 0.000000 2.666884 4.121457 2.459022 2.390521 2.501450 3.802251 4.684617 2.744121 1.460649 0.000000 1.803024 3.570064 3.691742 2.676167 1.380083 4.137621 4.552489 2.249410 2.485586 1.416957 0.000000 2.669046 5.549906 3.125423 3.783928 3.719014 5.128769 6.111093 4.165724 2.597700 1.441265 2.389838 0.000000 1.810526 6.084952 4.463643 4.708031 3.901996 6.147737 6.908293 4.721304 3.757498 2.352840 2.543994 1.380843 0.000000 6.452490 3.216460 2.913239 2.126530 4.329441 1.102349 2.237112 3.125814 2.882080 4.192132 4.686271 5.411738 6.508676 0.000000 6.453587 3.218738 2.911722 2.126463 4.331152 1.102357 2.237211 3.127441 2.881585 4.192421 4.687318 5.411782 6.509130 1.786328 0.000000 6.935017 2.105571 4.998946 3.114082 4.254143 2.235348 1.100747 3.059174 4.465413 5.389217 5.232114 6.799425 7.584576 3.018718 2.425659 0.000000 6.938160 2.105619 5.000858 3.116347 4.256531 2.235267 1.100766 3.061124 4.467798 5.392043 5.235017 6.802410 7.587774 2.425343 3.017206 1.805408 0.000000 3.727067 6.298612 2.990236 4.298388 4.685194 5.480383 6.655266 4.943896 2.922338 2.229652 3.414604 1.091939 2.190760 5.637466 5.636974 7.330320 7.333221 0.000000 2.517876 7.159981 5.350010 5.783494 4.934168 7.211233 7.996572 5.803080 4.768579 3.409034 3.601243 2.230069 1.088536 7.540179 7.540507 8.666214 8.669551 2.678378 0.000000 C8H6N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16279999999995 AuxInfo=1/0/N:12,6,7,13,10,11,9,8,5,4,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:19SOO1NN2CCC3C3C3C3C3C3HHHHHH/rB:;;;;s4;s2s6;s2s4s5;s3s4;s9;s1s5s10;s10;s1s12;s6;s6;s7;s7;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 1.4950611 0.5445875 0.4012427 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= 4465 NPrTT= 22868 LenC2= 4124 LenP2D= 14379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.36D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -965.385265370159 -964.993127246937 0.392138123222 -965.530963040366 -0.537835793429 -965.619958341339 -0.088995300973 -965.650496205954 -0.030537864616 -965.667654113824 -0.017157907870 -965.669991386160 -0.002337272336 -965.670097803360 -0.000106417200 -965.670115505745 -0.000017702385 -965.670116656080 -0.000001150335 -965.670225157981 -0.000108501901 -965.670224667800 0.000000490181 -965.670225353743 -0.000000685942 -965.670225397101 -0.000000043359 -965.670225443831 -0.000000046730 -965.670225445844 -0.000000002013 -965.670225445848 -0.000000000005 -965.670225445876 -0.000000000027 -965.670225446 18 9.621313751472e+02 -3.983969478120e+03 1.199515217161e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 402653184 MDV= 338431578 LenX= 338431578 LenY= 338408637 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860762. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.33D-15 1.67D-09 XBig12= 4.46D+02 1.39D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.33D-15 1.67D-09 XBig12= 1.55D+02 2.82D+00. 57 vectors produced by pass 2 Test12= 8.33D-15 1.67D-09 XBig12= 1.01D+00 1.11D-01. 57 vectors produced by pass 3 Test12= 8.33D-15 1.67D-09 XBig12= 1.26D-03 6.41D-03. 51 vectors produced by pass 4 Test12= 8.33D-15 1.67D-09 XBig12= 4.90D-07 7.45D-05. 15 vectors produced by pass 5 Test12= 8.33D-15 1.67D-09 XBig12= 9.06D-11 1.20D-06. 2 vectors produced by pass 6 Test12= 8.33D-15 1.67D-09 XBig12= 1.07D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 296 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.543 -1.746 123.257 0.002 -0.003 53.211 354.379 -15.227 309.734 0.014 0.000 81.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT658.900S Wed Nov 1 22:40:04 2017 -88.12856 -18.83516 -18.75135 -14.08298 -14.02439 -10.05438 -10.02567 -9.99691 -9.98595 -9.98080 -9.94049 -9.93352 -9.92412 -7.72986 -5.75176 -5.74712 -5.74128 -1.04056 -0.96664 -0.91699 -0.87349 -0.80994 -0.73709 -0.70820 -0.67847 -0.62836 -0.61201 -0.58395 -0.52534 -0.51458 -0.49262 -0.48433 -0.46035 -0.42025 -0.42013 -0.41029 -0.39979 -0.38982 -0.37550 -0.36282 -0.35657 -0.34372 -0.34353 -0.32348 -0.28194 -0.25622 -0.25040 -0.23920 -0.22595 -0.20151 -0.07750 -0.05739 -0.01630 -0.01223 -0.00893 0.04163 0.05678 0.07574 0.07674 0.08743 0.11306 0.11559 0.11900 0.12819 0.15057 0.17632 0.18741 0.19340 0.20461 0.21723 0.21778 0.22583 0.25737 0.25942 0.26646 0.27955 0.29209 0.29703 0.29828 0.30375 0.30926 0.31778 0.32754 0.34372 0.35196 0.36876 0.38536 0.38733 0.40779 0.41088 0.41678 0.44027 0.45117 0.46302 0.48296 0.52071 0.52446 0.53818 0.56520 0.58431 0.59941 0.61742 0.63629 0.66355 0.67060 0.69065 0.72747 0.76317 0.76660 0.80564 0.80654 0.80875 0.84179 0.84470 0.90463 0.91476 0.93309 0.95564 0.95949 1.00329 1.01794 1.02560 1.07935 1.10849 1.13210 1.13527 1.16267 1.26979 1.33715 1.39888 1.42513 1.69228 1.71866 5.07920 5.10459 5.21268 7.42274 22.29338 22.40309 22.46671 22.48293 22.55040 22.58319 22.63747 22.71376 31.45104 31.51954 41.49079 41.55449 191.68375 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N C C C C C C C C H H H H H H 0.322684 -0.213857 -0.252971 -0.292402 0.068205 -0.352189 -0.322617 0.179101 0.170755 0.327690 -0.492072 -0.188703 -0.529555 0.269087 0.269100 0.248511 0.248467 0.272892 0.267874 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N N C C C C C C C C 0.322684 -0.213857 -0.252971 -0.292402 0.068205 0.185998 0.174361 0.179101 0.170755 0.327690 -0.492072 0.084189 -0.261681 0.00000 -1.11890222e+00 2.64754673e-01 1.10100382e-03 1.83543485e+02 -1.74550230e+00 1.23257065e+02 1.97017810e-03 -3.17548673e-03 5.32107432e+01 -54.0146 -0.0012 -0.0007 0.0019 5.3573 5.5114 9.4932 101.4450 130.2639 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -53.8930 101.4444 130.2629 154.3929 248.9617 249.4033 287.7964 313.5629 366.4199 442.4649 496.9510 551.4757 595.4148 604.4677 660.0895 677.7103 699.1691 703.3539 730.2572 774.1224 797.6542 826.1017 831.1055 908.7225 929.1759 973.1037 999.7635 1053.0036 1092.9319 1102.9348 1179.3722 1202.9225 1212.1515 1221.4860 1250.2897 1283.6047 1338.4002 1368.5452 1409.5232 1463.6418 1488.4225 1499.5952 1513.1191 1558.5907 1639.5566 3032.4596 3051.6609 3088.7311 3123.8708 3189.2084 3238.6380 1.8996 4.5625 6.9588 10.7628 5.5897 6.8449 7.7273 7.5814 10.1354 8.8185 4.8657 12.0217 10.3765 5.1571 10.5195 8.7081 9.7268 1.6162 7.3507 3.7407 5.6479 8.3630 1.1446 1.3317 5.7782 4.8217 3.5149 5.3756 1.2654 1.5540 1.1197 1.0942 3.2018 2.2600 2.8177 7.3458 1.4217 2.5024 3.8560 9.7571 1.1019 1.1281 6.0832 9.7448 12.1665 1.0586 1.0589 1.1086 1.1111 1.0923 1.1003 0.0033 0.0277 0.0696 0.1512 0.2041 0.2509 0.3771 0.4392 0.8018 1.0172 0.7080 2.1541 2.1674 1.1102 2.7005 2.3565 2.8014 0.4711 2.3096 1.3208 2.1172 3.3626 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