Gaussian 09 GINC-KIMIK2021 CBGUSER 000125541 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.12869999999987 0 1 AuxInfo=1/0/N:16,14,17,7,8,13,11,15,9,10,12,6,5,2,3,4,1/E:(4,5)(9,10)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;;s7;s2s5s7;s3s5s8;;s1s4s11;s11;s11;s6s13;s14;s15s16;s7;s7;s8;s8;s13;s14;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17326.inp" -scrdir="/scratch/" chk=000125541.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000125541 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 5 5 6 6 6 7 7 7 7 8 8 8 11 11 11 13 13 14 14 15 16 16 17 5 12 9 10 12 9 10 15 26 27 8 9 18 19 10 20 21 12 13 14 15 22 16 23 17 17 24 25 1.3815 1.3699 1.2212 1.2212 1.2216 1.3587 1.3586 1.4106 1.0113 1.0113 1.5302 1.5048 1.094 1.0938 1.5049 1.0939 1.0939 1.4849 1.3799 1.3799 1.3949 1.0868 1.3947 1.0859 1.3949 1.3949 1.086 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 5 1 1 9 15 15 26 8 8 8 9 9 18 7 7 7 10 10 20 2 2 5 3 3 5 12 12 13 1 1 4 11 11 15 11 11 16 6 6 13 14 14 17 15 15 16 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 9 10 10 26 27 27 9 18 19 18 19 19 10 20 21 20 21 21 5 7 7 5 8 8 13 14 14 4 11 11 15 22 22 16 23 23 13 17 17 17 24 24 16 25 25 113.3406 121.6034 121.6293 116.6757 120.0361 120.0343 119.9281 105.0728 111.3035 111.2691 109.7942 109.8197 109.4977 105.0719 111.2727 111.304 109.8165 109.8018 109.4905 128.6144 124.9002 106.4829 128.6142 124.9004 106.4827 118.9306 118.8707 122.1987 125.2992 111.5093 123.1908 118.8965 121.085 120.0182 118.9049 122.4514 118.6387 120.0188 119.9838 119.9973 119.999 120.0178 119.983 120.0036 120.6992 119.2971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 1 1 10 10 1 1 9 9 26 26 27 27 9 9 9 18 18 18 19 19 19 8 8 18 18 19 19 7 7 20 20 21 21 13 13 14 14 12 12 14 14 12 12 13 13 11 11 22 22 11 11 23 23 6 6 13 13 14 14 24 24 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 12 12 9 9 9 9 10 10 10 10 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 10 4 11 2 7 2 7 3 8 3 8 13 17 13 17 10 20 21 10 20 21 10 20 21 2 5 2 5 2 5 3 5 3 5 3 5 1 4 1 4 15 22 15 22 16 23 16 23 6 17 6 17 17 24 17 24 16 25 16 25 15 25 15 25 89.9996 -93.5965 -0.3083 179.9986 0.8659 -178.58 -175.7077 4.8464 -0.8506 178.5739 175.722 -4.8535 -0.2637 179.8235 -179.8214 0.2658 -0.0108 -118.801 118.7781 -118.7909 122.4189 -0.002 118.7818 -0.0083 -122.4293 177.9028 -2.6252 -62.3082 117.1638 58.1413 -122.3866 -177.9049 2.6434 -58.1413 122.407 62.3021 -117.1496 149.7407 -29.96 -30.2953 150.0041 179.9628 -0.2296 0.0 179.8076 -179.9599 -0.7883 0.0029 179.1745 -179.9173 -0.0046 0.273 -179.8143 -0.0013 179.8062 -179.2049 0.6026 179.9189 -0.013 0.0061 -179.9258 -0.0031 179.9297 -179.8107 0.1221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6611 LenP2D= 22024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.55D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00503 0.01310 0.01540 0.01544 0.01552 0.01669 0.01925 0.01972 0.02079 0.02117 0.02157 0.02159 0.02161 0.02194 0.02243 0.02268 0.02334 0.03140 0.04056 0.04333 0.05390 0.05506 0.05773 0.08759 0.08789 0.08892 0.11436 0.15325 0.15601 0.16000 0.16001 0.16010 0.16016 0.16091 0.21877 0.22700 0.22747 0.23558 0.24002 0.24902 0.24997 0.25001 0.25047 0.25177 0.26706 0.28868 0.29587 0.29847 0.30702 0.32353 0.34308 0.34365 0.34409 0.34446 0.34971 0.35174 0.35217 0.35372 0.35836 0.42213 0.43284 0.43486 0.45718 0.45752 0.46034 0.46553 0.47583 0.49249 0.49821 0.50879 0.51928 0.92593 0.94757 1.01525 RFO step: Lambda=-4.88833220D-07. 1 2 3 0.00213739 0.00000226 0.00000000 0.00000144 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A45 A46 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 2.67731 2.78483 2.35483 2.35466 2.34375 2.68657 2.68661 2.63297 1.91941 1.91912 2.93489 2.89665 2.08441 2.08482 2.89683 2.08493 2.08425 2.79473 2.67703 2.68388 2.68426 2.07118 2.66580 2.06286 2.69849 2.66314 2.06968 2.07309 1.94959 2.12528 2.12702 2.03044 2.10947 2.11015 2.06356 1.85592 1.96950 1.97356 1.89080 1.89934 1.87251 1.85613 1.97286 1.97018 1.89809 1.89182 1.87253 2.19131 2.25102 1.84084 2.19150 2.25108 1.84060 2.03534 2.13460 2.11325 2.11393 1.91892 2.25034 2.09964 2.07476 2.10879 2.06649 2.10075 2.11594 2.10794 2.10800 2.06724 2.11445 2.08780 2.08093 2.10530 2.08526 2.09263 1.55875 -1.54958 0.00455 -3.13690 -0.00322 3.13364 3.10685 -0.03948 0.00527 -3.13274 -3.10476 0.04041 0.00144 -3.14023 -3.14136 0.00016 0.00146 -2.08005 2.07375 -2.06905 2.13262 0.00324 2.08476 0.00325 -2.12613 -3.12578 0.02077 -1.00424 2.14232 1.02629 -2.11034 3.12220 -0.02313 -1.03127 2.10657 0.99917 -2.14617 -3.13281 0.00894 0.01019 -3.13124 -3.14057 0.00098 -0.00037 3.14118 3.14006 -0.00052 -0.00006 -3.14064 -3.14104 0.00063 0.00059 -3.14092 0.00021 -3.14110 3.14079 -0.00053 3.14119 -0.00058 -0.00048 3.14094 0.00006 -3.14136 3.14137 -0.00004 0.00025 -0.00012 -0.00019 -0.00015 0.00008 0.00016 0.00014 -0.00005 0.00001 0.00000 -0.00009 -0.00003 0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00004 0.00000 -0.00005 0.00000 -0.00005 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00002 0.00007 -0.00005 -0.00002 0.00001 0.00002 -0.00003 0.00007 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00005 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00006 -0.00006 -0.00002 0.00006 -0.00004 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00004 0.00004 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00004 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00004 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00016 0.00007 0.00004 0.00005 -0.00001 0.00005 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00004 0.00001 0.00007 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00009 -0.00008 0.00004 0.00004 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00003 0.00006 -0.00005 0.00002 -0.00010 0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00003 -0.00005 -0.00019 0.00022 -0.00003 -0.00008 0.00015 -0.00008 0.00004 -0.00006 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00018 0.00056 0.00043 0.00081 -0.00018 0.00034 -0.00053 -0.00001 -0.00025 -0.00039 0.00011 -0.00003 0.00004 0.00004 0.00007 0.00007 -0.00006 -0.00014 -0.00019 -0.00006 -0.00015 -0.00020 -0.00010 -0.00018 -0.00023 0.00059 0.00005 0.00058 0.00004 0.00061 0.00006 -0.00009 0.00005 0.00002 0.00016 0.00001 0.00015 0.00174 0.00215 0.00198 0.00239 0.00012 0.00008 -0.00013 -0.00016 -0.00018 -0.00017 0.00007 0.00009 0.00008 0.00008 0.00011 0.00012 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00003 0.00002 -0.00004 -0.00007 -0.00002 -0.00004 0.00001 0.00068 -0.00094 -0.00010 -0.00010 0.00026 0.00028 0.00030 -0.00014 0.00002 0.00001 -0.00029 -0.00005 0.00002 0.00003 -0.00006 0.00000 0.00007 0.00000 0.00010 0.00003 -0.00003 0.00000 -0.00009 0.00004 0.00006 -0.00008 0.00001 0.00001 0.00037 0.00016 -0.00020 0.00006 0.00006 0.00016 -0.00022 0.00018 0.00012 -0.00011 0.00031 -0.00030 -0.00019 0.00014 0.00018 -0.00014 0.00033 -0.00031 -0.00020 -0.00008 0.00029 -0.00020 -0.00010 0.00028 -0.00018 0.00014 -0.00008 -0.00006 0.00035 -0.00010 -0.00026 0.00011 -0.00027 0.00015 -0.00005 -0.00026 0.00031 0.00008 0.00007 -0.00015 0.00008 0.00002 -0.00010 0.00006 -0.00007 0.00001 -0.00018 -0.00069 -0.00031 -0.00098 -0.00141 -0.00072 -0.00093 -0.00024 -0.00092 0.00055 -0.00141 0.00007 0.00003 0.00004 0.00021 0.00022 -0.00026 -0.00087 -0.00063 -0.00082 -0.00143 -0.00119 -0.00058 -0.00118 -0.00095 0.00103 0.00030 0.00143 0.00071 0.00122 0.00049 0.00167 0.00013 0.00216 0.00062 0.00193 0.00039 0.00146 0.00072 0.00135 0.00062 0.00001 -0.00001 0.00011 0.00009 0.00007 0.00015 -0.00003 0.00004 -0.00015 -0.00016 -0.00013 -0.00014 0.00001 -0.00001 -0.00007 -0.00008 0.00013 0.00019 0.00014 0.00021 -0.00007 -0.00013 -0.00005 -0.00011 0.00066 -0.00110 -0.00003 -0.00006 0.00031 0.00027 0.00035 -0.00016 0.00002 0.00002 -0.00028 -0.00006 0.00002 0.00001 -0.00005 -0.00001 0.00007 -0.00004 0.00011 0.00010 -0.00002 0.00001 -0.00011 0.00002 0.00008 -0.00008 0.00002 0.00001 0.00028 0.00008 -0.00017 0.00009 0.00007 0.00018 -0.00024 0.00018 0.00011 -0.00010 0.00032 -0.00033 -0.00016 0.00017 0.00025 -0.00019 0.00036 -0.00041 -0.00017 -0.00009 0.00032 -0.00022 -0.00008 0.00031 -0.00023 -0.00005 0.00013 -0.00009 0.00028 0.00006 -0.00034 0.00016 -0.00032 0.00017 -0.00006 -0.00026 0.00031 0.00009 0.00010 -0.00018 0.00010 0.00000 -0.00010 0.00007 -0.00010 0.00003 0.00000 -0.00013 0.00013 -0.00017 -0.00159 -0.00037 -0.00147 -0.00025 -0.00117 0.00017 -0.00130 0.00004 0.00007 0.00008 0.00028 0.00029 -0.00032 -0.00101 -0.00083 -0.00089 -0.00158 -0.00139 -0.00068 -0.00137 -0.00118 0.00162 0.00034 0.00202 0.00075 0.00182 0.00055 0.00159 0.00018 0.00218 0.00078 0.00195 0.00054 0.00319 0.00287 0.00334 0.00301 0.00013 0.00007 -0.00001 -0.00007 -0.00011 -0.00002 0.00004 0.00013 -0.00007 -0.00009 -0.00002 -0.00003 0.00003 -0.00001 -0.00006 -0.00010 0.00015 0.00016 0.00016 0.00017 -0.00013 -0.00015 -0.00009 -0.00010 2.67797 2.78373 2.35479 2.35461 2.34406 2.68685 2.68697 2.63281 1.91943 1.91913 2.93461 2.89659 2.08443 2.08483 2.89679 2.08492 2.08433 2.79469 2.67713 2.68398 2.68424 2.07119 2.66569 2.06288 2.69857 2.66306 2.06970 2.07310 1.94987 2.12536 2.12685 2.03053 2.10954 2.11032 2.06332 1.85610 1.96961 1.97345 1.89111 1.89900 1.87235 1.85630 1.97311 1.96998 1.89845 1.89141 1.87236 2.19121 2.25134 1.84063 2.19142 2.25138 1.84037 2.03529 2.13474 2.11316 2.11421 1.91897 2.25000 2.09979 2.07444 2.10896 2.06644 2.10049 2.11626 2.10803 2.10810 2.06706 2.11456 2.08780 2.08083 2.10537 2.08516 2.09266 1.55875 -1.54971 0.00468 -3.13707 -0.00481 3.13326 3.10539 -0.03973 0.00410 -3.13257 -3.10606 0.04045 0.00151 -3.14015 -3.14108 0.00045 0.00114 -2.08107 2.07292 -2.06994 2.13104 0.00185 2.08408 0.00188 -2.12731 -3.12417 0.02111 -1.00222 2.14306 1.02812 -2.10979 3.12379 -0.02295 -1.02910 2.10735 1.00111 -2.14563 -3.12962 0.01181 0.01353 -3.12823 -3.14044 0.00106 -0.00038 3.14111 3.13995 -0.00054 -0.00002 -3.14051 -3.14111 0.00054 0.00058 -3.14095 0.00025 -3.14111 3.14073 -0.00063 3.14134 -0.00042 -0.00032 3.14111 -0.00008 -3.14151 3.14128 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000249 0.000044 0.007584 0.002137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.038105e-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 R26 R27 R28 1 1 2 3 4 5 5 6 6 6 7 7 7 7 8 8 8 11 11 11 13 13 14 14 15 16 16 17 5 12 9 10 12 9 10 15 26 27 8 9 18 19 10 20 21 12 13 14 15 22 16 23 17 17 24 25 1.4168 1.4737 1.2461 1.246 1.2403 1.4217 1.4217 1.3933 1.0157 1.0156 1.5531 1.5328 1.103 1.1032 1.5329 1.1033 1.1029 1.4789 1.4166 1.4202 1.4204 1.096 1.4107 1.0916 1.428 1.4093 1.0952 1.097 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 A46 5 1 1 9 15 15 26 8 8 8 9 9 18 7 7 7 10 10 20 2 2 5 3 3 5 12 12 13 1 1 4 11 11 15 11 11 16 6 6 13 14 14 17 15 15 16 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 9 10 10 26 27 27 9 18 19 18 19 19 10 20 21 20 21 21 5 7 7 5 8 8 13 14 14 4 11 11 15 22 22 16 23 23 13 17 17 17 24 24 16 25 25 111.7035 121.7698 121.8692 116.3355 120.864 120.9025 118.2334 106.3364 112.8441 113.0765 108.3346 108.824 107.287 106.3483 113.0368 112.883 108.7528 108.3936 107.288 125.5527 128.9742 105.4725 125.5635 128.9773 105.4588 116.6161 122.3038 121.0801 121.1195 109.9458 128.9347 120.3003 118.8751 120.8246 118.4014 120.3639 121.2347 120.7761 120.7795 118.4444 121.1493 119.6222 119.2285 120.6246 119.4764 119.899 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 5 5 1 1 10 10 1 1 9 9 26 26 27 27 9 9 9 18 18 18 19 19 19 8 8 18 18 19 19 7 7 20 20 21 21 13 13 14 14 12 12 14 14 12 12 13 13 11 11 22 22 11 11 23 23 6 6 13 13 14 14 24 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 12 12 9 9 9 9 10 10 10 10 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 10 4 11 2 7 2 7 3 8 3 8 13 17 13 17 10 20 21 10 20 21 10 20 21 2 5 2 5 2 5 3 5 3 5 3 5 1 4 1 4 15 22 15 22 16 23 16 23 6 17 6 17 17 24 17 24 16 25 16 25 15 25 15 89.3096 -88.7843 0.2607 -179.731 -0.1843 179.5441 178.0095 -2.2621 0.3022 -179.4928 -177.8897 2.3153 0.0825 -179.9219 -179.9867 0.009 0.0837 -119.1781 118.8171 -118.548 122.1902 0.1854 119.4481 0.1863 -121.8185 -179.0942 1.19 -57.5385 122.7457 58.8023 -120.9136 178.889 -1.3255 -59.0877 120.6978 57.248 -122.9665 -179.4968 0.5122 0.584 -179.4069 -179.9415 0.0564 -0.0212 179.9766 179.9123 -0.0299 -0.0033 -179.9455 -179.9682 0.0361 0.034 -179.9617 0.0123 -179.9719 179.954 -0.0303 179.9769 -0.033 -0.0273 179.9627 0.0032 -179.9868 179.9875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:16,14,17,7,8,13,11,15,9,10,12,6,5,2,3,4,1/E:(4,5)(9,10)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;;s7;s2s5s7;s3s5s8;;s1s4s11;s11;s11;s6s13;s14;s15s16;s7;s7;s8;s8;s13;s14;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.853512 0.000000 2.853872 4.609105 0.000000 2.302846 3.629686 3.726983 0.000000 1.381509 2.325584 2.325456 2.637178 0.000000 5.957110 7.377514 8.162074 5.183390 7.129377 0.000000 3.627571 2.420402 3.593287 4.198817 2.295792 9.001326 0.000000 3.627679 3.593233 2.420486 4.226974 2.295751 9.223409 1.530226 0.000000 2.392070 1.221171 3.485901 3.259332 1.358718 7.664082 1.504773 2.409050 0.000000 2.392250 3.485876 1.221174 3.314031 1.358577 8.053337 2.409103 1.504859 2.312847 0.000000 2.360800 4.534614 4.573608 2.384034 3.616961 3.682475 5.746342 5.756591 4.447732 4.467720 0.000000 1.369896 3.446644 3.499383 1.221642 2.298870 4.897844 4.335309 4.349298 3.141832 3.170965 1.484945 0.000000 3.576226 5.230236 5.797749 2.885067 4.715293 2.429865 6.648330 6.802789 5.340691 5.627049 1.379880 2.468113 0.000000 2.732409 5.230918 4.668485 3.549313 4.089366 4.200321 6.356721 6.209641 5.072926 4.789611 1.379926 2.467393 2.416097 0.000000 4.705189 6.433829 6.901590 4.258986 5.952783 1.410550 7.965043 8.093996 6.611555 6.844184 2.389602 3.747067 1.394936 2.789771 0.000000 4.100531 6.434261 5.984207 4.734095 5.470179 3.705263 7.723146 7.602090 6.397060 6.173931 2.389559 3.746464 2.789863 1.394721 2.416100 0.000000 4.914347 6.958161 6.980645 5.018212 6.267332 2.429432 8.435907 8.442082 7.064830 7.075937 2.759142 4.244087 2.416062 2.415862 1.394931 1.394891 0.000000 4.272532 2.780218 4.295052 4.289183 3.015394 9.152543 1.093989 2.180549 2.139183 3.155095 6.144460 4.698239 6.873833 6.937936 8.237704 8.291102 8.865969 0.000000 4.316371 2.757029 4.279219 5.193793 3.050479 9.801921 1.093815 2.179987 2.139375 3.154574 6.533874 5.196546 7.473158 7.029632 8.744333 8.368294 9.140721 1.786626 0.000000 4.316656 4.279368 2.757095 5.228461 3.050576 10.110716 2.180077 1.093874 3.154737 2.139455 6.547693 5.214393 7.681479 6.827217 8.922471 8.198375 9.149513 2.931789 2.323871 0.000000 4.272596 4.294869 2.780348 4.330955 3.015269 9.482507 2.180500 1.093916 3.154896 2.139300 6.158955 4.717781 7.099697 6.732430 8.426469 8.119255 8.874831 2.325119 2.931707 1.786536 0.000000 3.927894 5.106650 6.080722 2.655195 4.841963 2.659153 6.510246 6.782391 5.281290 5.775871 2.152660 2.684832 1.086849 3.400936 2.154996 3.876709 3.401127 6.563392 7.383695 7.746888 6.969516 0.000000 2.470235 5.138532 4.009610 3.848974 3.721286 5.285882 5.997903 5.704951 4.818539 4.246824 2.165959 2.706999 3.408989 1.085874 3.875369 2.139185 3.390506 6.710628 6.591679 6.184309 6.310488 4.310187 0.000000 4.753632 7.148157 6.393069 5.666023 6.093667 4.580689 8.359564 8.154030 7.069132 6.696356 3.376652 4.619490 3.875905 2.154132 3.400157 1.086045 2.153914 9.018338 8.931756 8.638545 8.727652 4.962752 2.458530 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0.000000 2.900630 4.715649 0.000000 2.366256 3.631058 3.610837 0.000000 1.416770 2.373635 2.373692 2.650849 0.000000 6.136868 7.873515 7.860619 5.207857 7.296333 0.000000 3.718927 2.511020 3.691831 4.238054 2.352335 9.292373 0.000000 3.719361 3.691687 2.511065 4.233413 2.352215 9.289535 1.553075 0.000000 2.479791 1.246120 3.597802 3.287251 1.421674 8.028359 1.532842 2.469994 0.000000 2.481005 3.597854 1.246034 3.276542 1.421694 8.022299 2.470263 1.532938 2.415713 0.000000 2.417809 4.577083 4.580258 2.455765 3.685887 3.737523 5.864029 5.865202 4.549980 4.551828 0.000000 1.473670 3.510325 3.503551 1.240257 2.392307 4.909484 4.469025 4.467795 3.262088 3.258723 1.478906 0.000000 3.725144 5.587407 5.576504 2.908700 4.850192 2.446292 6.880143 6.877899 5.624724 5.619575 1.416622 2.463979 0.000000 2.746871 5.007615 5.033353 3.713772 4.162976 4.259779 6.426707 6.433244 5.051804 5.064800 1.420249 2.539533 2.470063 0.000000 4.878082 6.774060 6.770388 4.328390 6.120941 1.393307 8.220117 8.219677 6.905583 6.904042 2.460684 3.783130 1.420447 2.866483 0.000000 4.157542 6.287290 6.313798 4.884622 5.573562 3.739006 7.828433 7.835385 6.430155 6.443356 2.431675 3.808938 2.822677 1.410678 2.464845 0.000000 5.032637 7.060149 7.073180 5.135213 6.406500 2.452903 8.620833 8.624575 7.234476 7.241086 2.815519 4.293075 2.447250 2.456169 1.427977 1.409274 0.000000 4.397362 2.835600 4.403659 4.370146 3.103062 9.478428 1.103020 2.226839 2.151736 3.232281 6.289724 4.857918 7.140373 7.024483 8.517185 8.404136 9.064951 0.000000 4.388220 2.850199 4.420102 5.234472 3.095483 10.163020 1.103237 2.229877 2.158249 3.240935 6.643571 5.326509 7.744317 7.039653 9.037052 8.425995 9.322266 1.776797 0.000000 4.386425 4.417062 2.850683 5.227595 3.093234 10.157385 2.229433 1.103298 3.238475 2.157456 6.643164 5.323159 7.739549 7.046430 9.034583 8.433505 9.325403 2.997756 2.417247 0.000000 4.400247 4.406470 2.835055 4.366413 3.104978 9.477325 2.227258 1.102939 3.234233 2.152527 6.294310 4.859106 7.140156 7.036286 8.519614 8.416756 9.073324 2.410176 2.996566 1.776792 0.000000 4.076612 5.653893 5.627856 2.571818 4.958472 2.707118 6.766908 6.760730 5.640634 5.627866 2.169710 2.633518 1.096023 3.451519 2.194181 3.918376 3.451563 6.872416 7.714199 7.704526 6.866265 0.000000 2.373030 4.625245 4.666291 4.019742 3.729933 5.351371 5.959040 5.969158 4.616801 4.637604 2.185434 2.779521 3.457282 1.091616 3.958067 2.186018 3.449376 6.685960 6.445030 6.456793 6.702113 4.346701 0.000000 4.794806 6.868120 6.905484 5.847251 6.197037 4.616435 8.435430 8.445169 7.038616 7.057083 3.427855 4.704711 3.917852 2.171837 3.450988 1.095227 2.166314 9.094539 8.930644 8.942189 9.110902 5.013598 2.518148 0.000000 6.098525 8.085632 8.101001 6.213115 7.484375 2.691695 9.703185 9.707599 8.302863 8.310600 3.912533 5.390045 3.442415 3.445564 2.187296 2.175045 1.097030 10.152007 10.384107 10.388222 10.161390 4.363907 4.351357 2.490911 0.000000 6.365553 7.945796 7.921814 5.063241 7.392177 1.015709 9.247056 9.241242 8.068691 8.057142 4.071713 5.011869 2.664086 4.862157 2.103560 4.563619 3.376567 9.324762 10.174772 10.165253 9.319117 2.493407 5.938150 5.511992 3.704512 0.000000 6.977903 8.741674 8.733097 6.196393 8.194034 1.015553 10.234846 10.233120 8.936821 8.932888 4.560271 5.824706 3.369594 4.857630 2.103820 4.070108 2.669392 10.449237 11.078736 11.074547 10.449797 3.719514 5.935882 4.774354 2.475159 1.743258 0.000000 1.1516592 0.2196518 0.2169838 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6579 LenP2D= 21795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.38D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -834.050279265667 -833.985666061339 0.064613204328 -834.234474961276 -0.248808899937 -831.058273088967 3.176201872309 -834.276650268246 -3.218377179279 -834.427030525053 -0.150380256806 -834.501413487510 -0.074382962457 -834.505697167677 -0.004283680167 -834.506760949309 -0.001063781632 -834.506852956017 -0.000092006707 -834.506864551770 -0.000011595753 -834.506868394706 -0.000003842936 -834.506846173669 0.000022221037 -834.506844830115 0.000001343553 -834.506846585851 -0.000001755736 -834.506846574768 0.000000011083 -834.506846600762 -0.000000025994 -834.506846603207 -0.000000002445 -834.506846603455 -0.000000000249 -834.506846603423 0.000000000032 -834.506846603430 -0.000000000006 -834.506846603 21 8.321112184584e+02 -4.277542759604e+03 1.447995535083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.45559401e-01 3.54832799e-01 -7.76684061e-03 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000741907 -0.019514364 0.039273398 -0.026372526 0.029734895 0.022432727 -0.022086158 -0.039380643 -0.009591318 0.023048297 0.019187502 -0.028571015 -0.022421773 -0.005520611 0.004628725 0.010919795 -0.009065159 0.005142482 0.012648552 -0.004133174 -0.003784032 0.011890030 0.006583712 0.001532229 0.034526064 0.024314454 -0.002550487 0.037082725 -0.008649485 -0.018189279 0.034820558 0.001975860 0.001766795 -0.052373173 0.004340016 -0.015046796 -0.002679527 0.014892498 -0.011244887 -0.002102486 -0.025929205 0.018978661 -0.028040754 0.026095148 -0.014957575 -0.005079559 -0.004985879 0.002812869 -0.008464953 -0.014669943 0.011130078 0.000492758 0.007029425 0.000551366 0.002514573 0.005645616 0.003994627 0.003324366 -0.006323933 -0.001656747 0.001263114 -0.004811595 -0.005060676 0.003686388 0.003376504 -0.003315504 0.006217246 -0.000185124 0.000259369 -0.001845907 -0.004799268 0.003147899 -0.006670856 0.000318936 0.000764948 -0.001422528 0.003197189 -0.002109765 -0.003616173 0.001276629 -0.000338093 0.052373173 0.016001868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -834.533507059252 -834.533607844014 -0.000100784762 -834.533604368970 0.000003475044 -834.533608562677 -0.000004193707 -834.533703077791 -0.000094515114 -834.533703065043 0.000000012749 -834.533703200364 -0.000000135321 -834.533703230027 -0.000000029664 -834.533703249647 -0.000000019620 -834.533703250469 -0.000000000822 -834.533703250539 -0.000000000071 -834.533703250543 -0.000000000004 -834.533703251 12 8.307468836114e+02 -4.231443391561e+03 1.426089018611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.851568 -18.781972 -18.768362 -18.768324 -14.106421 -14.019907 -10.043272 -10.031532 -10.031509 -9.966838 -9.936369 -9.936216 -9.936141 -9.918384 -9.917495 -9.916539 -9.911131 -1.057069 -0.987221 -0.973337 -0.961401 -0.856232 -0.854110 -0.781149 -0.734590 -0.702091 -0.676764 -0.651784 -0.618738 -0.583725 -0.570595 -0.558659 -0.508772 -0.484258 -0.478418 -0.459739 -0.449340 -0.430364 -0.428991 -0.420342 -0.409843 -0.395858 -0.393218 -0.390691 -0.385192 -0.383127 -0.368111 -0.367836 -0.351583 -0.350602 -0.334508 -0.320024 -0.314052 -0.289578 -0.284906 -0.262608 -0.246178 -0.241977 -0.240828 -0.220190 -0.187675 -0.096726 -0.074400 -0.034941 -0.028134 -0.007952 0.002647 0.048337 0.074236 0.087011 0.087508 0.094969 0.103918 0.104563 0.117741 0.129749 0.131240 0.138858 0.146245 0.153313 0.158993 0.186603 0.196660 0.200815 0.203955 0.217145 0.228688 0.235476 0.237446 0.248313 0.253325 0.264617 0.271493 0.277849 0.291697 0.294386 0.305076 0.313534 0.323524 0.334401 0.341089 0.343579 0.353156 0.355826 0.363639 0.368464 0.374716 0.376589 0.378689 0.388348 0.397087 0.407941 0.411455 0.421989 0.427921 0.450575 0.457634 0.470249 0.479109 0.489059 0.489878 0.506924 0.535819 0.552372 0.569531 0.573071 0.581594 0.598902 0.619415 0.633243 0.647695 0.672940 0.679177 0.682969 0.692604 0.714719 0.738298 0.757927 0.773246 0.785234 0.798455 0.834826 0.870016 0.878392 0.880009 0.895009 0.902368 0.917545 0.921754 0.933852 0.953727 0.960430 0.985621 0.994215 1.023083 1.036160 1.040846 1.061375 1.105032 1.120504 1.158618 1.159421 1.213427 1.266317 1.285206 1.354563 1.385857 1.407477 1.465323 1.627973 1.667332 1.696905 1.745043 22.253101 22.334522 22.430591 22.482429 22.543537 22.552476 22.603031 22.630961 22.651181 22.688994 22.765340 31.411607 31.481197 41.504622 41.514042 41.529782 41.541012 29.115679 29.116579 29.117007 29.117003 22.044838 22.047018 15.955574 15.956621 15.958066 15.957581 15.953840 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13262 0.85893 0.96859 0.95364 0.85759 1.24614 1.23800 0.15386 0.41160 0.40658 1.13255 0.85912 0.98116 0.84833 1.26100 1.08290 1.02644 0.39200 0.31758 0.28151 1.13255 0.85912 0.98117 0.84836 1.25990 1.02871 1.08176 0.39081 0.27764 0.32244 1.13254 0.85912 0.97914 0.85544 1.27184 1.05009 1.05222 0.40387 0.30698 0.29858 1.15940 0.83079 0.85047 0.67450 0.83966 1.08120 1.08616 0.12572 0.22747 0.23894 1.15902 0.83143 0.81004 0.75654 0.96362 1.10713 1.08762 0.20417 0.40294 0.37655 1.17422 0.81425 0.72580 0.65219 0.87991 0.91577 0.89742 0.13630 0.16164 0.14389 1.17422 0.81425 0.72580 0.65224 0.87940 0.89461 0.91907 0.13559 0.13721 0.16907 1.17459 0.81413 0.80010 0.22245 0.88785 0.78085 0.79930 0.10560 0.10147 0.10079 1.17459 0.81413 0.80011 0.22228 0.88835 0.80265 0.77698 0.10501 0.09687 0.10542 1.17432 0.81393 0.75412 0.45615 0.87380 0.86856 0.87727 -0.11196 0.02075 -0.01320 1.17469 0.81371 0.81224 0.27335 0.88778 0.76566 0.77173 0.06332 0.12516 0.12142 1.17430 0.81405 0.74360 0.58104 0.90032 0.86108 0.87198 0.12161 0.23224 0.23060 1.17435 0.81406 0.74968 0.57037 0.93750 0.83531 0.84640 0.09213 0.17689 0.16703 1.17443 0.81410 0.76961 0.29870 0.89043 0.83020 0.83922 -0.14499 0.02077 -0.00578 1.17441 0.81413 0.75687 0.51414 0.91597 0.83770 0.85185 -0.05109 0.18828 0.18023 1.17435 0.81415 0.74964 0.54168 0.93394 0.83952 0.84744 0.17713 0.16914 0.15462 0.50617 0.22495 0.50672 0.22635 0.50671 0.22644 0.50620 0.22487 0.51002 0.23061 0.51198 0.21629 0.51536 0.25602 0.51443 0.26196 0.49405 0.19098 0.49487 0.19471 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N C C C C C C C C C C C H H H H H H H H H H -0.227554 -0.182601 -0.182459 -0.209811 -0.114312 -0.699047 -0.501380 -0.501472 0.212869 0.213599 0.286253 0.190939 -0.530811 -0.363726 0.513307 -0.182505 -0.401611 0.268874 0.266932 0.266854 0.268937 0.259372 0.271728 0.228620 0.223618 0.314965 0.310419 0.00000 -8.14369420e-01 2.56403967e-01 -2.63006010e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0699 0.6517 -0.6685 2.2707 -45.2376 -104.2529 -102.7995 -2.7194 2.5513 -14.0479 38.8591 -20.1562 -18.7029 -2.7194 2.5513 -14.0479 -52.6050 2.2613 -8.9143 -21.8618 28.2122 -30.9934 -23.9537 -3.6738 0.2826 6.4730 -3825.1528 -641.4719 -646.2039 -119.9008 130.3237 -4.2578 -52.7485 20.3705 -54.9822 -997.6146 -982.4385 -217.2375 -162.3418 24.7338 -20.8845 0 -834.5337033 8.136E-9 9.481E-5 28.8907716,-14.9856449,-13.9051266,-2.0217808,1.8968115,-10.4442658 C01 [X(C11H10N2O4)] -0.8143694 0.256404 -0.263006 @ -0.000315728 -0.000042480 -0.000033569 0.000026876 -0.000083977 -0.000186132 0.000044719 0.000072359 0.000140570 0.000007635 0.000051685 -0.000063310 0.000090482 0.000047101 -0.000010898 0.000060053 -0.000054275 0.000062568 -0.000116016 -0.000081092 -0.000179627 -0.000056183 0.000031089 0.000212591 0.000137279 0.000200123 0.000350596 0.000033120 -0.000107734 -0.000354676 0.000081510 0.000001648 -0.000022375 0.000069091 -0.000087769 0.000166202 -0.000127594 -0.000026456 0.000009672 -0.000091740 -0.000040554 0.000041162 -0.000009038 0.000066639 -0.000067874 0.000029637 0.000046206 -0.000043172 0.000046086 -0.000037393 0.000043538 0.000051768 0.000004283 0.000018223 -0.000009035 0.000000693 0.000021445 0.000035777 0.000012967 -0.000032055 -0.000005958 -0.000008537 -0.000018543 0.000030840 -0.000011046 0.000001592 0.000030772 0.000019672 -0.000016353 -0.000013464 0.000003635 -0.000001381 0.000000988 -0.000004067 -0.000008457 -0.000020606 0.000007554 -0.000008321 -0.000011271 0.000019728 -0.000021417 224.12869999999987 AuxInfo=1/0/N:16,14,17,7,8,13,11,15,9,10,12,6,5,2,3,4,1/E:(4,5)(9,10)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;;s7;s2s5s7;s3s5s8;;s1s4s11;s11;s11;s6s13;s14;s15s16;s7;s7;s8;s8;s13;s14;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000125541 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:16,14,17,7,8,13,11,15,9,10,12,6,5,2,3,4,1/E:(4,5)(9,10)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;;s7;s2s5s7;s3s5s8;;s1s4s11;s11;s11;s6s13;s14;s15s16;s7;s7;s8;s8;s13;s14;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17949.inp" -scrdir="/scratch/" chk=000125541-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000125541 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000417 0.000102 0.031313 0.009184 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.965507e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.0737628836 190 448 190 61 61 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:16,14,17,7,8,13,11,15,9,10,12,6,5,2,3,4,1/E:(4,5)(9,10)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;;s7;s2s5s7;s3s5s8;;s1s4s11;s11;s11;s6s13;s14;s15s16;s7;s7;s8;s8;s13;s14;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.898454 0.000000 2.900630 4.715650 0.000000 2.366256 3.631058 3.610837 0.000000 1.416771 2.373635 2.373693 2.650849 0.000000 6.136867 7.873515 7.860619 5.207857 7.296333 0.000000 3.718927 2.511020 3.691831 4.238054 2.352334 9.292373 0.000000 3.719361 3.691688 2.511065 4.233413 2.352215 9.289535 1.553076 0.000000 2.479791 1.246120 3.597802 3.287252 1.421674 8.028359 1.532842 2.469995 0.000000 2.481006 3.597854 1.246035 3.276542 1.421694 8.022299 2.470262 1.532938 2.415713 0.000000 2.417809 4.577083 4.580259 2.455764 3.685887 3.737523 5.864028 5.865202 4.549980 4.551828 0.000000 1.473670 3.510325 3.503552 1.240257 2.392307 4.909484 4.469025 4.467796 3.262089 3.258723 1.478906 0.000000 3.725144 5.587407 5.576505 2.908699 4.850192 2.446291 6.880142 6.877900 5.624724 5.619575 1.416622 2.463979 0.000000 2.746871 5.007615 5.033354 3.713772 4.162976 4.259778 6.426707 6.433244 5.051805 5.064801 1.420249 2.539533 2.470063 0.000000 4.878082 6.774060 6.770389 4.328390 6.120941 1.393306 8.220117 8.219678 6.905584 6.904043 2.460684 3.783130 1.420448 2.866483 0.000000 4.157542 6.287290 6.313798 4.884622 5.573562 3.739005 7.828432 7.835385 6.430154 6.443356 2.431676 3.808938 2.822677 1.410678 2.464845 0.000000 5.032637 7.060149 7.073181 5.135213 6.406500 2.452902 8.620832 8.624575 7.234476 7.241087 2.815520 4.293075 2.447251 2.456168 1.427977 1.409274 0.000000 4.397362 2.835600 4.403659 4.370146 3.103062 9.478428 1.103020 2.226840 2.151735 3.232281 6.289724 4.857918 7.140373 7.024483 8.517185 8.404135 9.064951 0.000000 4.388220 2.850199 4.420102 5.234472 3.095482 10.163019 1.103237 2.229877 2.158249 3.240935 6.643571 5.326509 7.744316 7.039652 9.037052 8.425994 9.322265 1.776797 0.000000 4.386425 4.417062 2.850684 5.227595 3.093234 10.157385 2.229433 1.103298 3.238475 2.157456 6.643164 5.323159 7.739549 7.046430 9.034584 8.433505 9.325403 2.997756 2.417246 0.000000 4.400247 4.406470 2.835055 4.366413 3.104977 9.477325 2.227257 1.102939 3.234233 2.152527 6.294309 4.859106 7.140156 7.036286 8.519614 8.416756 9.073324 2.410176 2.996565 1.776792 0.000000 4.076612 5.653894 5.627856 2.571818 4.958472 2.707117 6.766908 6.760731 5.640634 5.627866 2.169710 2.633518 1.096024 3.451519 2.194181 3.918376 3.451563 6.872416 7.714199 7.704527 6.866265 0.000000 2.373031 4.625245 4.666291 4.019743 3.729934 5.351371 5.959040 5.969159 4.616802 4.637605 2.185435 2.779522 3.457283 1.091617 3.958068 2.186018 3.449376 6.685960 6.445030 6.456793 6.702114 4.346702 0.000000 4.794805 6.868120 6.905485 5.847251 6.197037 4.616435 8.435429 8.445169 7.038615 7.057083 3.427856 4.704711 3.917853 2.171836 3.450988 1.095228 2.166314 9.094539 8.930643 8.942189 9.110902 5.013598 2.518148 0.000000 6.098525 8.085632 8.101001 6.213114 7.484375 2.691695 9.703185 9.707599 8.302863 8.310600 3.912533 5.390045 3.442415 3.445563 2.187296 2.175045 1.097030 10.152006 10.384107 10.388221 10.161390 4.363907 4.351357 2.490911 0.000000 6.365553 7.945796 7.921814 5.063241 7.392177 1.015709 9.247056 9.241242 8.068691 8.057142 4.071713 5.011868 2.664086 4.862157 2.103560 4.563619 3.376567 9.324762 10.174771 10.165253 9.319117 2.493407 5.938151 5.511992 3.704512 0.000000 6.977903 8.741675 8.733098 6.196393 8.194034 1.015553 10.234846 10.233121 8.936822 8.932888 4.560272 5.824706 3.369595 4.857630 2.103819 4.070108 2.669392 10.449237 11.078736 11.074547 10.449797 3.719515 5.935882 4.774355 2.475159 1.743259 0.000000 C11H10N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:16,14,17,7,8,13,11,15,9,10,12,6,5,2,3,4,1/E:(4,5)(9,10)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;;s7;s2s5s7;s3s5s8;;s1s4s11;s11;s11;s6s13;s14;s15s16;s7;s7;s8;s8;s13;s14;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1516591 0.2196518 0.2169838 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= 7503 NPrTT= 39168 LenC2= 6579 LenP2D= 21795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.38D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -834.098780927816 -833.992821287222 0.105959640594 -834.194299438937 -0.201478151715 -831.073589668196 3.120709770741 -834.271726949917 -3.198137281721 -834.454327014419 -0.182600064502 -834.520963671936 -0.066636657517 -834.531022693881 -0.010059021945 -834.533479455722 -0.002456761841 -834.533669142252 -0.000189686530 -834.533702027946 -0.000032885694 -834.533709191649 -0.000007163703 -834.533708276392 0.000000915257 -834.533707103068 0.000001173324 -834.533708599429 -0.000001496361 -834.533708590686 0.000000008743 -834.533708619609 -0.000000028922 -834.533708622276 -0.000000002667 -834.533708622428 -0.000000000153 -834.533708622463 -0.000000000035 -834.533708622462 0.000000000001 -834.533708622 21 8.307468950334e+02 -4.231443298015e+03 1.426088931476e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121608. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.37D-15 1.19D-09 XBig12= 3.91D+02 1.15D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 1.28D+02 2.77D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 5.69D-01 9.67D-02. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 4.50D-04 2.33D-03. 68 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 9.80D-08 3.52D-05. 12 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 7.51D-12 2.33D-07. 3 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 1.88D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 407 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.356 -1.543 112.748 -2.621 12.107 123.829 349.427 -5.628 238.227 -9.378 39.499 275.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1386.400S Sun Jul 2 08:53:39 2017 -18.85157 -18.78197 -18.76836 -18.76832 -14.10642 -14.01991 -10.04328 -10.03153 -10.03151 -9.96684 -9.93638 -9.93621 -9.93614 -9.91839 -9.91750 -9.91654 -9.91114 -1.05707 -0.98722 -0.97333 -0.96140 -0.85623 -0.85411 -0.78115 -0.73459 -0.70209 -0.67677 -0.65178 -0.61874 -0.58372 -0.57060 -0.55866 -0.50877 -0.48426 -0.47842 -0.45974 -0.44934 -0.43037 -0.42899 -0.42034 -0.40984 -0.39586 -0.39322 -0.39069 -0.38519 -0.38313 -0.36811 -0.36783 -0.35158 -0.35060 -0.33451 -0.32003 -0.31405 -0.28958 -0.28491 -0.26261 -0.24618 -0.24198 -0.24083 -0.22019 -0.18768 -0.09673 -0.07440 -0.03495 -0.02812 -0.00795 0.00264 0.04833 0.07425 0.08701 0.08751 0.09497 0.10391 0.10456 0.11774 0.12975 0.13126 0.13886 0.14625 0.15331 0.15899 0.18660 0.19666 0.20081 0.20392 0.21714 0.22870 0.23548 0.23749 0.24831 0.25335 0.26458 0.27150 0.27784 0.29168 0.29435 0.30507 0.31355 0.32352 0.33440 0.34108 0.34357 0.35315 0.35581 0.36364 0.36847 0.37470 0.37659 0.37866 0.38835 0.39705 0.40795 0.41146 0.42199 0.42791 0.45058 0.45762 0.47025 0.47912 0.48906 0.48987 0.50692 0.53581 0.55237 0.56955 0.57304 0.58161 0.59890 0.61943 0.63326 0.64775 0.67297 0.67918 0.68297 0.69260 0.71475 0.73831 0.75792 0.77326 0.78524 0.79846 0.83486 0.87003 0.87840 0.88001 0.89500 0.90236 0.91754 0.92175 0.93382 0.95373 0.96042 0.98560 0.99421 1.02310 1.03614 1.04089 1.06135 1.10503 1.12050 1.15860 1.15942 1.21341 1.26632 1.28516 1.35453 1.38586 1.40748 1.46534 1.62798 1.66733 1.69689 1.74504 22.25309 22.33452 22.43059 22.48242 22.54353 22.55248 22.60303 22.63096 22.65118 22.68899 22.76533 31.41161 31.48120 41.50462 41.51404 41.52979 41.54101 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N C C C C C C C C C C C H H H H H H H H H H -0.227509 -0.182614 -0.182439 -0.209751 -0.114217 -0.698978 -0.501355 -0.501446 0.212884 0.213512 0.286197 0.190815 -0.530767 -0.363669 0.513190 -0.182500 -0.401616 0.268857 0.266906 0.266838 0.268927 0.259388 0.271721 0.228636 0.223624 0.314955 0.310410 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N C C C C C C C C C C C -0.227509 -0.182614 -0.182439 -0.209751 -0.114217 -0.073614 0.034408 0.034319 0.212884 0.213512 0.286197 0.190815 -0.271378 -0.091948 0.513190 0.046136 -0.177991 0.00000 -8.15063567e-01 -1.86633592e-01 -3.14607787e-01 2.17356461e+02 -1.54317469e+00 1.12747564e+02 -2.62144485e+00 1.21065386e+01 1.23828609e+02 -1.9488 -0.0011 -0.0009 -0.0008 4.7289 6.7009 20.7026 32.1097 54.9158 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5770 32.1018 54.9120 56.7456 79.8753 106.2431 142.9765 156.6338 215.3995 223.3620 296.6475 327.7814 374.8645 375.8138 382.5537 393.6872 426.6795 462.6766 531.5946 533.8422 538.1133 550.5062 553.0805 574.4950 634.9387 649.2996 678.2790 708.2235 710.8898 756.5151 803.3407 817.9361 840.9744 891.0228 908.4347 975.8563 980.5028 991.7640 995.2253 1006.5797 1015.5032 1039.0754 1053.7944 1106.0937 1146.2491 1169.3614 1180.7537 1190.4628 1209.0857 1235.9391 1292.2506 1296.8457 1306.5717 1332.3263 1406.5378 1437.2785 1453.2999 1460.6513 1488.6649 1588.9314 1627.3780 1646.1711 1662.4738 1684.2877 1719.5071 3029.4453 3038.5180 3084.3209 3101.6526 3124.0577 3143.5058 3153.4671 3194.0307 3567.5726 3707.4640 5.2678 7.2086 6.1820 4.6855 2.1214 7.7927 7.1386 5.4496 3.4776 6.7511 13.2792 7.5674 1.1040 6.6981 5.0166 1.1787 2.9599 5.0421 3.9546 6.1475 4.0980 4.5234 2.7802 12.7390 6.2288 7.8516 2.4191 7.2462 3.4349 12.5987 1.5751 1.4859 6.6725 1.5800 1.4878 4.5154 1.3472 2.4813 3.1574 2.1686 5.6327 5.2357 1.7999 1.5098 1.1957 11.6856 1.3029 1.7741 1.1104 2.5435 1.4893 2.6730 1.4882 2.2505 8.2412 1.0738 1.0908 3.5366 2.9297 6.1890 3.5944 1.3402 12.6547 12.7154 12.6453 1.0593 1.0629 1.1038 1.1020 1.0884 1.0918 1.0940 1.0957 1.0451 1.1041 0.0013 0.0044 0.0110 0.0089 0.0080 0.0518 0.0860 0.0788 0.0951 0.1984 0.6885 0.4790 0.0914 0.5574 0.4326 0.1076 0.3175 0.6359 0.6584 1.0322 0.6992 0.8077 0.5011 2.4772 1.4795 1.9503 0.6557 2.1414 1.0228 4.2483 0.5989 0.5857 2.7804 0.7391 0.7234 2.5335 0.7631 1.4380 1.8426 1.2946 3.4224 3.3306 1.1776 1.0883 0.9256 9.4145 1.0702 1.4813 0.9564 2.2891 1.4653 2.6486 1.4968 2.3537 9.6060 1.3069 1.3574 4.4455 3.8254 9.2061 5.6086 2.1397 20.6068 21.2526 22.0286 5.7277 5.7820 6.1865 6.2462 6.2589 6.3568 6.4099 6.5861 7.8372 8.9415 0.7557 3.7123 0.4790 5.5271 0.0059 9.5984 0.3861 0.0004 5.3367 10.0375 0.0499 1.1715 86.4969 16.7769 4.7923 231.8318 0.0422 2.4867 0.8234 0.3416 0.9178 2.9509 1.4950 21.0445 54.3563 4.7304 4.5780 10.7881 48.7546 81.0259 31.4517 10.5306 184.9548 15.2101 14.2791 80.3986 0.7477 20.9533 125.3085 0.0887 4.0233 89.8930 17.0751 14.1610 1.1107 231.1437 42.2067 63.0172 0.0432 71.0846 2.0984 48.4970 50.4968 111.7191 23.8315 0.6840 29.3274 82.1659 46.2534 25.3761 45.2603 250.2970 595.7584 196.0191 10.3309 12.4153 2.8140 0.0017 6.4927 13.7034 7.5985 23.5800 1.7963 79.1214 23.6042 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 -0.03 0.02 -0.11 -0.11 -0.17 0.10 0.09 0.17 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.23 -0.14 -0.04 -0.02 -0.09 0.04 0.07 0.06 -0.05 -0.05 -0.09 0.05 0.05 0.09 0.00 -0.03 0.02 0.00 -0.02 0.01 0.00 0.09 -0.06 0.00 -0.17 0.11 0.00 0.09 -0.06 0.00 -0.18 0.11 0.00 -0.05 0.03 -0.09 -0.14 -0.08 -0.05 0.05 -0.21 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