Gaussian 09 GINC-KIMIK2026 CBGUSER 000243176 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.1607999999998 0 1 AuxInfo=1/0/N:14,15,19,17,10,13,20,11,18,12,7,8,9,16,6,5,1,2,3,4/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:30OO1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s7;s5s7;s7;s8;s11;s9;s10;s13s14;s1s2s8;s12;s6s12;s17;s6s19;s10;s11;s13;s14;s15;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16895.inp" -scrdir="/scratch/" chk=000243176.chk nprocshared=4 mem=7GB #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 000243176 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 16 16 16 16 14 14 12 12 12 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 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 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 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 R29 R30 R31 1 1 2 3 4 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 17 17 18 19 19 20 16 30 16 5 5 9 18 20 8 9 10 11 16 13 14 21 12 22 17 18 15 23 15 24 25 19 26 27 20 28 29 1.3732 0.9989 1.2078 1.2171 1.2205 1.4841 1.3548 1.3588 1.478 1.4066 1.4077 1.3441 1.4887 1.4062 1.3939 1.0964 1.4669 1.104 1.4046 1.4134 1.3927 1.0946 1.4016 1.0921 1.0906 1.3958 1.0904 1.1023 1.4053 1.0878 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 16 3 3 4 18 8 8 9 7 7 11 5 5 7 7 7 14 8 8 12 11 11 17 9 9 15 10 10 15 13 13 14 1 1 2 12 12 19 6 6 12 17 17 20 6 6 19 1 5 5 5 6 7 7 7 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 18 18 18 19 19 19 20 20 20 30 4 9 9 20 9 10 10 11 16 16 7 13 13 14 21 21 12 22 22 17 18 18 15 23 23 15 24 24 14 25 25 2 8 8 19 26 26 12 27 27 20 28 28 19 29 29 112.7398 124.9715 117.1318 117.8719 118.3339 123.3292 118.3309 118.3193 123.422 113.2691 123.1876 122.3413 116.6666 120.9864 120.7653 119.0246 120.2062 125.5039 119.9801 114.5159 120.1767 121.4385 118.3562 119.7373 119.7095 120.5519 120.3105 119.8149 119.8733 119.8654 120.0157 120.1172 120.3494 110.7057 128.9333 119.3161 120.3812 120.3008 122.5635 116.5312 120.9053 118.7979 120.7415 120.4606 122.6245 115.9803 121.3951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 30 30 3 3 4 4 20 20 18 18 9 9 10 10 8 8 10 10 8 8 9 9 7 7 16 16 7 7 11 11 5 5 7 7 7 7 21 21 8 8 22 22 11 11 18 18 11 11 17 17 9 9 23 23 10 10 24 24 12 12 26 26 17 17 28 28 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 16 16 9 9 9 9 18 18 20 20 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 2 8 7 13 7 13 12 27 19 29 11 16 11 16 5 13 5 13 14 21 14 21 12 22 12 22 1 2 1 2 15 23 15 23 15 24 15 24 17 18 17 18 19 26 19 26 6 27 6 27 14 25 14 25 13 25 13 25 20 28 20 28 6 29 6 29 -0.8118 -179.6814 135.2515 -43.8946 -46.4673 134.3866 -0.2378 179.7524 -0.3248 179.7981 61.9803 -121.9144 -119.7011 56.4042 -1.4235 177.6864 -179.7422 -0.6323 -178.9025 0.3893 -0.4984 178.7934 178.8251 -1.2171 3.101 -176.9412 110.8212 -67.9248 -73.063 108.191 -179.4661 0.9396 1.3754 -178.2189 0.8889 -179.5276 -178.3945 1.1889 -125.6547 56.3234 54.3854 -123.6365 -179.1058 1.3892 -1.0236 179.4715 178.9704 -1.0194 0.9136 -179.0762 -0.9787 179.488 178.6122 -0.9211 -0.1388 179.3941 -179.722 -0.1891 0.5065 -179.5903 -179.9881 -0.085 0.1868 -179.9426 -179.7166 0.154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8739 LenP2D= 28749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.10D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00358 0.00658 0.01116 0.01729 0.01775 0.01895 0.01971 0.02021 0.02047 0.02067 0.02071 0.02081 0.02101 0.02121 0.02124 0.02131 0.02134 0.02199 0.02319 0.02370 0.02476 0.02772 0.03174 0.04316 0.06595 0.09359 0.14495 0.15383 0.15764 0.15893 0.15981 0.16003 0.16015 0.16081 0.16146 0.16292 0.18385 0.19837 0.21768 0.21816 0.22409 0.22498 0.23243 0.23688 0.24136 0.24785 0.24890 0.26837 0.27459 0.29037 0.32620 0.32829 0.33380 0.33852 0.34040 0.34258 0.34326 0.34584 0.34744 0.34812 0.35089 0.35949 0.36484 0.39232 0.40610 0.41881 0.42725 0.43727 0.44235 0.45085 0.45262 0.45939 0.47173 0.48551 0.48662 0.51243 0.51255 0.52863 0.57107 0.70564 0.86781 0.97772 0.98368 RFO step: Lambda=-8.11440786D-08. 1 2 0.00030195 0.00000008 0.00000007 0.00000005 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 R29 R30 R31 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 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.65783 1.88007 2.36762 2.43963 2.44331 2.80632 2.57938 2.58172 2.84089 2.69417 2.68457 2.61289 2.81362 2.67014 2.66624 2.06897 2.77968 2.08288 2.70398 2.70791 2.65889 2.06535 2.67161 2.06945 2.06803 2.65647 2.07354 2.06195 2.67291 2.06792 2.07146 1.89137 2.14946 2.06164 2.07194 2.06396 2.19071 2.06246 2.02998 2.03807 2.03779 2.20437 2.11896 2.02834 2.13529 2.13043 2.06192 2.09028 2.39304 1.95666 1.93348 2.01796 2.23304 2.03213 2.09017 2.06834 2.12462 2.09612 2.08864 2.09833 2.08424 2.09387 2.10507 2.10261 1.93379 2.24628 2.10354 2.08588 2.09375 2.15502 2.03048 2.09761 2.06392 2.11643 2.10283 2.14756 2.02247 2.11315 -0.06227 3.11088 3.04529 -0.13242 -0.11394 2.99154 -0.00848 3.12053 -0.01001 3.13568 2.16919 -1.04968 -0.98154 2.08277 -0.06334 3.11659 3.08724 -0.01601 -3.12726 -0.02149 0.00603 3.11181 3.07022 -0.07366 0.01426 -3.12962 -0.18758 2.98887 2.86839 -0.23835 -3.09300 0.03804 0.01211 -3.14003 0.00774 3.13425 -3.09746 0.02905 -3.05466 0.09840 0.08920 -3.04093 3.13441 -0.00440 -0.01728 3.12710 -3.13139 0.02325 0.02175 -3.10679 0.00236 3.14110 -3.12833 0.01041 -0.01203 3.13244 -3.13845 0.00602 0.00087 -3.14062 3.13967 -0.00182 0.01370 -3.13220 -3.12800 0.00929 -0.00002 0.00001 0.00006 0.00012 -0.00013 0.00002 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00005 -0.00001 0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00002 -0.00002 0.00008 0.00008 0.00001 0.00017 -0.00006 0.00000 -0.00001 -0.00001 -0.00012 -0.00001 0.00001 0.00010 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00005 -0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00003 -0.00002 -0.00004 0.00000 0.00005 0.00000 0.00005 -0.00004 0.00002 -0.00002 0.00000 0.00004 -0.00012 0.00009 0.00003 -0.00004 0.00000 0.00004 -0.00006 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00014 -0.00010 0.00000 -0.00005 0.00005 -0.00003 0.00004 -0.00002 0.00000 0.00008 -0.00008 0.00002 0.00007 -0.00009 -0.00006 0.00001 -0.00034 -0.00035 -0.00036 -0.00037 0.00009 0.00018 -0.00001 0.00006 0.00021 0.00037 0.00018 0.00034 -0.00012 -0.00011 -0.00009 -0.00009 0.00009 -0.00001 0.00007 -0.00003 -0.00020 0.00011 -0.00037 -0.00006 0.00001 0.00008 0.00018 0.00025 0.00006 0.00006 0.00005 0.00005 -0.00002 -0.00010 0.00009 0.00000 0.00046 0.00053 0.00015 0.00022 0.00003 0.00004 -0.00003 -0.00002 -0.00014 -0.00024 -0.00007 -0.00017 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00006 0.00007 0.00010 0.00009 0.00009 0.00008 -0.00008 -0.00016 -0.00007 -0.00014 -0.00005 0.00001 0.00002 0.00011 -0.00012 0.00006 -0.00006 0.00002 -0.00007 -0.00002 0.00002 -0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00006 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00001 0.00004 0.00002 -0.00007 0.00009 -0.00002 -0.00007 -0.00002 -0.00003 0.00004 0.00005 0.00006 -0.00011 -0.00003 0.00005 -0.00002 -0.00008 0.00007 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00004 -0.00006 0.00008 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00005 0.00089 0.00093 0.00089 0.00094 -0.00007 0.00026 -0.00011 0.00009 -0.00020 -0.00026 -0.00037 -0.00042 -0.00012 -0.00017 0.00004 -0.00001 0.00018 0.00007 0.00003 -0.00008 0.00020 0.00015 0.00026 0.00021 0.00045 0.00053 0.00039 0.00047 -0.00008 -0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00010 0.00011 -0.00016 0.00004 -0.00010 0.00010 -0.00006 0.00001 -0.00023 -0.00016 0.00004 -0.00031 0.00024 -0.00011 0.00006 0.00016 -0.00002 0.00009 -0.00003 -0.00014 -0.00005 -0.00015 0.00007 0.00005 0.00000 -0.00001 0.00011 -0.00010 0.00013 -0.00008 -0.00009 0.00001 0.00013 0.00017 -0.00017 -0.00004 -0.00007 0.00000 0.00001 0.00006 0.00003 0.00015 -0.00008 0.00002 -0.00004 0.00000 -0.00018 -0.00002 0.00002 0.00008 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00007 -0.00001 0.00008 0.00002 0.00003 0.00005 -0.00009 0.00005 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00007 0.00004 -0.00012 0.00001 -0.00007 0.00006 -0.00004 0.00003 0.00001 0.00005 -0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00005 0.00002 0.00003 -0.00010 0.00023 -0.00013 0.00000 -0.00008 0.00008 -0.00003 0.00005 -0.00002 -0.00002 0.00012 -0.00010 0.00002 0.00004 -0.00007 -0.00008 0.00006 0.00055 0.00058 0.00053 0.00057 0.00002 0.00045 -0.00012 0.00015 0.00001 0.00011 -0.00018 -0.00008 -0.00024 -0.00029 -0.00006 -0.00010 0.00028 0.00006 0.00010 -0.00011 0.00000 0.00026 -0.00011 0.00015 0.00046 0.00061 0.00057 0.00072 -0.00002 0.00005 0.00002 0.00009 -0.00003 -0.00010 0.00019 0.00012 0.00030 0.00057 0.00005 0.00032 -0.00002 0.00005 -0.00026 -0.00018 -0.00010 -0.00055 0.00017 -0.00028 0.00006 0.00016 -0.00001 0.00009 -0.00006 -0.00016 0.00002 -0.00008 0.00017 0.00014 0.00009 0.00007 0.00003 -0.00025 0.00006 -0.00023 2.65773 1.88008 2.36775 2.43981 2.44313 2.80629 2.57930 2.58171 2.84089 2.69423 2.68460 2.61303 2.81354 2.67016 2.66620 2.06896 2.77951 2.08287 2.70400 2.70799 2.65889 2.06533 2.67159 2.06946 2.06802 2.65645 2.07354 2.06194 2.67293 2.06791 2.07146 1.89133 2.14939 2.06162 2.07203 2.06397 2.19074 2.06252 2.02989 2.03812 2.03777 2.20435 2.11894 2.02836 2.13529 2.13051 2.06195 2.09017 2.39305 1.95659 1.93355 2.01792 2.23307 2.03214 2.09022 2.06831 2.12460 2.09613 2.08862 2.09834 2.08419 2.09389 2.10510 2.10250 1.93401 2.24615 2.10354 2.08580 2.09383 2.15499 2.03054 2.09759 2.06390 2.11655 2.10273 2.14758 2.02251 2.11308 -0.06235 3.11094 3.04583 -0.13183 -0.11342 2.99211 -0.00846 3.12098 -0.01013 3.13583 2.16920 -1.04957 -0.98172 2.08269 -0.06359 3.11631 3.08718 -0.01611 -3.12698 -0.02143 0.00613 3.11169 3.07022 -0.07340 0.01415 -3.12947 -0.18712 2.98947 2.86896 -0.23763 -3.09302 0.03809 0.01213 -3.13995 0.00772 3.13415 -3.09727 0.02916 -3.05436 0.09897 0.08925 -3.04061 3.13439 -0.00435 -0.01753 3.12691 -3.13149 0.02270 0.02192 -3.10707 0.00242 3.14126 -3.12834 0.01050 -0.01208 3.13228 -3.13843 0.00593 0.00104 -3.14048 3.13976 -0.00175 0.01373 -3.13245 -3.12794 0.00906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000020 0.001842 0.000302 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.797585e-08 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 R29 R30 R31 1 1 2 3 4 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 17 17 18 19 19 20 16 30 16 5 5 9 18 20 8 9 10 11 16 13 14 21 12 22 17 18 15 23 15 24 25 19 26 27 20 28 29 1.4065 0.9949 1.2529 1.291 1.2929 1.485 1.3649 1.3662 1.5033 1.4257 1.4206 1.3827 1.4889 1.413 1.4109 1.0949 1.4709 1.1022 1.4309 1.433 1.407 1.0929 1.4138 1.0951 1.0944 1.4057 1.0973 1.0911 1.4144 1.0943 1.0962 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 16 3 3 4 18 8 8 9 7 7 11 5 5 7 7 7 14 8 8 12 11 11 17 9 9 15 10 10 15 13 13 14 1 1 2 12 12 19 6 6 12 17 17 20 6 6 19 1 5 5 5 6 7 7 7 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 18 18 18 19 19 19 20 20 20 30 4 9 9 20 9 10 10 11 16 16 7 13 13 14 21 21 12 22 22 17 18 18 15 23 23 15 24 24 14 25 25 2 8 8 19 26 26 12 27 27 20 28 28 19 29 29 108.3678 123.155 118.1231 118.7136 118.256 125.5183 118.1705 116.3093 116.7728 116.7566 126.3013 121.4077 116.2154 122.3431 122.0649 118.1391 119.7644 137.1112 112.1084 110.7803 115.6208 127.9438 116.4324 119.758 118.5072 121.732 120.0987 119.67 120.2256 119.4181 119.97 120.6117 120.4705 110.7977 128.7023 120.5242 119.5124 119.9633 123.4737 116.3381 120.1843 118.2541 121.2627 120.4832 123.046 115.8791 121.0745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 30 30 3 3 4 4 20 20 18 18 9 9 10 10 8 8 10 10 8 8 9 9 7 7 16 16 7 7 11 11 5 5 7 7 7 7 21 21 8 8 22 22 11 11 18 18 11 11 17 17 9 9 23 23 10 10 24 24 12 12 26 26 17 17 28 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 16 16 9 9 9 9 18 18 20 20 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 2 8 7 13 7 13 12 27 19 29 11 16 11 16 5 13 5 13 14 21 14 21 12 22 12 22 1 2 1 2 15 23 15 23 15 24 15 24 17 18 17 18 19 26 19 26 6 27 6 27 14 25 14 25 13 25 13 25 20 28 20 28 6 29 6 -3.568 178.2401 174.482 -7.5868 -6.5285 171.4026 -0.4856 178.7934 -0.5735 179.6614 124.2855 -60.142 -56.2382 119.3342 -3.6293 178.5676 176.8857 -0.9174 -179.1788 -1.2311 0.3456 178.2933 175.9104 -4.2205 0.8171 -179.3138 -10.7476 171.2494 164.3464 -13.6566 -177.216 2.1794 0.6941 -179.9105 0.4437 179.5794 -177.4715 1.6642 -175.0192 5.6378 5.1105 -174.2325 179.5887 -0.252 -0.9899 179.1694 -179.4152 1.3323 1.2463 -178.0062 0.1353 179.9716 -179.24 0.5963 -0.689 179.4757 -179.8199 0.3448 0.0497 -179.9443 179.8897 -0.1043 0.785 -179.4618 -179.221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 260.1607999999998 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120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13233 0.85938 0.95268 0.88213 1.23386 1.18659 1.04088 0.47872 0.38787 0.25813 1.13246 0.85920 0.97467 0.84192 1.04331 1.12015 1.24457 0.36304 0.23834 0.37274 1.13261 0.85891 0.98398 0.90730 1.16253 1.10781 1.07606 0.33644 0.26517 0.32868 1.13260 0.85890 0.98275 0.91255 0.96103 1.38022 1.00970 0.19463 0.43112 0.30362 1.15949 0.83055 0.89741 0.57937 0.98107 1.02099 0.98278 0.13074 0.16749 0.23239 1.15976 0.83033 0.89136 0.73729 0.96079 0.95271 1.01120 -0.08577 0.26794 0.27130 1.17431 0.81375 0.75358 0.45608 0.90843 0.91349 0.80005 -0.10580 -0.09845 0.20419 1.17423 0.81390 0.74912 0.39990 0.91229 0.84950 0.88637 -0.07938 0.22973 -0.14284 1.17433 0.81375 0.76117 0.40199 0.92655 0.80321 0.85914 -0.09628 -0.02037 0.18634 1.17436 0.81396 0.75442 0.55676 0.92806 0.92108 0.77707 0.06010 0.14438 0.21810 1.17441 0.81383 0.75812 0.56494 0.91741 0.73946 0.94838 0.04514 0.19290 0.19273 1.17431 0.81390 0.75637 0.42319 0.91655 0.84354 0.86910 -0.16326 0.05572 -0.02477 1.17436 0.81400 0.75495 0.54848 0.90410 0.94875 0.77402 0.07396 0.12523 0.22721 1.17440 0.81408 0.75805 0.52530 0.92074 0.93650 0.75834 0.01580 0.11949 0.20782 1.17438 0.81412 0.75611 0.52850 0.94429 0.90729 0.77126 0.14404 -0.03470 0.21231 1.17455 0.81374 0.80334 0.28252 0.74148 0.83149 0.90708 0.17937 0.05673 0.15667 1.17438 0.81404 0.75762 0.52267 0.93048 0.82694 0.86290 0.00564 0.21347 0.20973 1.17442 0.81394 0.76483 0.55964 0.89241 0.83669 0.85527 0.15721 0.20067 0.21524 1.17437 0.81413 0.75709 0.49802 0.93384 0.83152 0.86278 0.03582 0.15784 0.11761 1.17442 0.81418 0.76921 0.50049 0.94325 0.80528 0.83615 0.14172 0.17964 0.18164 0.50936 0.20642 0.50487 0.20994 0.50933 0.22192 0.51577 0.24077 0.51589 0.23812 0.51728 0.22825 0.50788 0.19275 0.51646 0.24769 0.51583 0.23935 0.46674 0.14670 1.9046 4.0060 1.4932 4.6803 -96.2213 -125.4625 -108.4905 1.2318 -2.9390 5.6416 13.8368 -15.4044 1.5676 1.2318 -2.9390 5.6416 38.0152 -8.2405 -40.9445 7.5085 49.0269 50.5322 -11.1804 -18.5185 7.6456 -6.6495 -4696.6738 -1288.2530 -729.6778 -112.5589 -181.6319 29.9013 147.7662 -119.6911 135.1334 -1124.9561 -1082.2374 -389.5535 24.0705 -67.8839 -72.2604 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 0 0 0 260.1607999999998 AuxInfo=1/0/N:14,15,19,17,10,13,20,11,18,12,7,8,9,16,6,5,1,2,3,4/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:30OO1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s7;s5s7;s7;s8;s11;s9;s10;s13s14;s1s2s8;s12;s6s12;s17;s6s19;s10;s11;s13;s14;s15;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309764 0.000000 4.051919 5.302700 0.000000 2.980183 3.331796 2.272476 0.000000 3.118295 4.210496 1.290998 1.292941 0.000000 6.125839 4.085162 8.440410 6.212307 7.230972 0.000000 2.676834 3.748288 3.685231 2.853516 2.538624 6.165083 0.000000 2.383709 2.473737 4.357527 2.706726 3.074289 4.727358 1.503333 0.000000 3.005113 4.422173 2.383154 2.392065 1.485042 7.227973 1.425692 2.604410 0.000000 3.634598 4.784824 4.800388 4.263127 3.802103 6.747967 1.420615 2.508910 2.417869 0.000000 3.697384 3.103847 5.390622 3.598641 4.110150 3.851369 2.458549 1.382680 3.634975 3.032525 0.000000 4.674813 3.350844 6.611179 4.587392 5.343728 2.464559 3.915165 2.656272 5.058151 4.411955 1.470945 0.000000 4.088467 5.773607 2.725457 3.631853 2.460836 8.551327 2.486873 3.895614 1.412977 2.812457 4.828586 6.288094 0.000000 4.576012 6.056720 4.989107 5.068579 4.285099 8.141500 2.477291 3.826940 2.802749 1.410912 4.382237 5.770327 2.435675 0.000000 4.765147 6.477457 4.132344 4.819760 3.765118 8.956600 2.874152 4.375508 2.439211 2.447449 5.133437 6.591564 1.407024 1.413754 0.000000 1.406463 1.252889 4.457452 2.706480 3.295247 4.766636 2.547986 1.488904 3.254144 3.613489 2.562467 3.347829 4.572499 4.835318 5.229634 0.000000 6.002631 4.779926 7.620721 5.713763 6.381283 2.826481 4.822048 3.820487 5.976909 5.042176 2.455883 1.430886 7.069032 6.284050 7.204491 4.726007 0.000000 4.827981 2.921553 7.153131 4.959382 5.922229 1.364947 4.828407 3.371944 5.881662 5.491022 2.609444 1.432963 7.212750 6.890555 7.650635 3.449438 2.434391 0.000000 7.114516 5.584650 8.867779 6.852695 7.637970 2.444308 6.186121 5.079118 7.333511 6.413885 3.764448 2.463089 8.459960 7.662505 8.608036 5.780091 1.405746 2.783759 0.000000 7.120031 5.254923 9.191720 7.025836 7.967147 1.366187 6.715505 5.404095 7.836269 7.117192 4.269880 2.802102 9.079708 8.455782 9.357370 5.750135 2.420595 2.344175 1.414446 0.000000 3.998521 4.800945 5.780448 4.943542 4.693289 6.261495 2.164233 2.671137 3.410426 1.094851 2.841317 4.007417 3.906872 2.173268 3.437414 3.771228 4.511792 5.100066 5.815425 6.539689 0.000000 4.425930 4.167849 5.535986 4.044403 4.318926 4.588389 2.496913 2.067326 3.625789 2.723931 1.102215 2.128141 4.603362 3.916980 4.724714 3.479956 2.496402 3.490115 3.901541 4.724411 2.545302 0.000000 4.705011 6.425591 2.330684 3.900655 2.617520 9.360116 3.458689 4.762316 2.159884 3.904791 5.729481 7.160936 1.092935 3.439792 2.189020 5.286840 7.966284 8.022744 9.341866 9.928502 4.999203 5.534090 0.000000 5.458147 6.894062 6.057986 6.142905 5.380118 8.709483 3.460429 4.681305 3.897792 2.172464 5.072093 6.360518 3.431021 1.095108 2.180992 5.705935 6.715824 7.525382 8.046786 8.917700 2.496670 4.516711 4.354215 0.000000 5.739365 7.543801 4.767832 5.771273 4.631545 10.032654 3.968495 5.469662 3.431955 3.442548 6.200109 7.649726 2.171569 2.184486 1.094354 6.294330 8.197118 8.734779 9.598227 10.397310 4.345617 5.728425 2.528616 2.522312 0.000000 6.308947 5.438098 7.569467 5.887471 6.368810 3.923739 4.675747 3.989910 5.800763 4.686359 2.633794 2.190501 6.732592 5.782702 6.727868 5.150154 1.097268 3.437588 2.172760 3.421507 4.169539 2.190442 7.644017 6.125473 7.652438 0.000000 4.141871 1.999052 6.707679 4.501946 5.523862 2.091699 4.700114 3.197226 5.633810 5.531056 2.894270 2.194589 7.011125 6.924717 7.571653 2.814222 3.435626 1.091136 3.874077 3.314586 5.261266 3.937297 7.758465 7.642330 8.665436 4.359666 0.000000 8.115987 6.665446 9.701038 7.762751 8.491424 3.424810 6.984323 5.997909 8.124714 7.082747 4.639600 3.462988 9.168672 8.243779 9.224860 6.804940 2.184088 3.877443 1.094294 2.183691 6.446570 4.576481 10.055863 8.533844 10.164804 2.521715 4.967231 0.000000 8.121478 6.164052 10.226943 8.035524 9.016789 2.091733 7.809579 6.485093 8.924936 8.195953 5.365878 3.897462 10.174113 9.529952 10.448735 6.756846 3.426288 3.315696 2.191528 1.096167 7.585673 5.801601 11.016032 9.961835 11.484943 4.346192 4.178147 2.535372 0.000000 0.994890 2.360041 4.511830 3.481397 3.741999 6.388215 3.665656 3.242287 3.875155 4.612266 4.478273 5.273185 4.907395 5.514932 5.641248 1.962093 6.658628 5.175419 7.664602 7.501359 4.926776 5.302361 5.402744 6.373157 6.567425 7.075439 4.331900 8.705325 8.443280 0.000000 0.6411221 0.2001101 0.1754476 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= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8638 LenP2D= 28345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.60D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -948.146522403178 -947.688058200297 0.458464202881 -946.352310055284 1.335748145013 -948.347790685668 -1.995480630384 -948.502596173080 -0.154805487412 -948.520194351315 -0.017598178235 -948.563695255918 -0.043500904603 -948.570399096106 -0.006703840188 -948.570627595907 -0.000228499802 -948.570708993659 -0.000081397752 -948.570723320272 -0.000014326612 -948.570774004992 -0.000050684720 -948.570766916361 0.000007088631 -948.570775854884 -0.000008938523 -948.570776116213 -0.000000261329 -948.570776212325 -0.000000096112 -948.570776276793 -0.000000064469 -948.570776285736 -0.000000008942 -948.570776286217 -0.000000000482 -948.570776286261 -0.000000000044 -948.570776286290 -0.000000000029 -948.570776286 21 9.454620563254e+02 -5.151030585336e+03 1.789466187333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.49333007e-01 1.57608295e+00 5.87455014e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003274895 -0.026049600 -0.012952698 0.007953116 0.067530356 -0.020301097 0.053678118 -0.075967317 -0.036378305 -0.079254931 -0.008419871 0.050071946 0.027332934 0.068871107 -0.010970015 -0.005901332 -0.006317919 -0.007133473 -0.009990607 0.000209526 0.002820362 0.012570163 0.002126471 -0.004048788 0.009993144 0.004594938 0.001948563 -0.002811401 0.008655800 -0.005463743 -0.012868427 -0.004908134 0.018197337 0.006779671 -0.000271368 -0.003089714 0.002096778 -0.013906180 0.002807186 0.006485984 0.010757558 -0.001434768 0.010541853 0.002553420 0.001702570 -0.008803171 -0.041393958 0.014763729 0.000457295 0.002790462 0.006975585 0.000752998 -0.006997315 -0.006209494 -0.008636422 0.002219327 0.002633867 -0.005698583 -0.001442657 -0.002878611 0.000200916 -0.001884894 0.000497698 0.000938077 0.006112376 -0.006238702 -0.001024912 -0.000668135 -0.000256737 0.000606490 0.001837070 -0.000112924 0.002582915 -0.000203888 0.000881402 0.001886587 0.001912360 0.002478440 -0.004609955 0.002836566 0.006014913 -0.003621861 0.001990012 0.002090127 0.000430241 0.000423552 0.000240670 0.001209216 0.003010334 0.003344675 0.079254931 0.019593122 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -948.603907404103 -948.604009253830 -0.000101849727 -948.604005473355 0.000003780475 -948.604009337994 -0.000003864639 -948.604009249817 0.000000088177 -948.604058968143 -0.000049718327 -948.604055148373 0.000003819770 -948.604059371751 -0.000004223378 -948.604059300229 0.000000071522 -948.604059544512 -0.000000244283 -948.604059555365 -0.000000010853 -948.604059555728 -0.000000000364 -948.604059555767 -0.000000000038 -948.604059555759 0.000000000007 -948.604059556 14 9.442617144266e+02 -5.095735003188e+03 1.762713391829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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 V V V V V V V V V V V V V V V V V V V V V -18.816170 -18.807271 -18.805685 -18.774590 -14.216835 -14.006001 -10.050742 -9.986913 -9.965993 -9.957958 -9.949121 -9.948230 -9.945741 -9.945178 -9.944977 -9.942552 -9.942480 -9.938765 -9.938714 -9.929125 -1.116013 -1.024526 -0.959670 -0.943019 -0.871931 -0.831196 -0.777632 -0.750257 -0.746874 -0.715253 -0.691500 -0.649921 -0.636699 -0.588367 -0.583555 -0.577641 -0.551962 -0.522902 -0.506480 -0.485782 -0.474253 -0.473049 -0.461997 -0.452243 -0.447066 -0.433936 -0.429145 -0.425064 -0.413588 -0.399700 -0.391864 -0.378489 -0.368296 -0.367394 -0.363087 -0.360821 -0.349200 -0.337871 -0.332247 -0.306200 -0.283526 -0.275065 -0.272378 -0.266803 -0.263226 -0.261796 -0.246755 -0.239365 -0.225289 -0.204094 -0.145020 -0.118153 -0.074741 -0.069314 -0.056551 -0.044969 0.016587 0.036766 0.046538 0.062907 0.081639 0.082842 0.095214 0.098902 0.109244 0.115249 0.121731 0.132291 0.135345 0.138908 0.152830 0.157322 0.172355 0.183218 0.187976 0.189279 0.196133 0.207782 0.213578 0.225577 0.230004 0.237561 0.243819 0.248299 0.250547 0.256727 0.274822 0.279834 0.290191 0.298778 0.302015 0.307551 0.311456 0.319318 0.329127 0.335092 0.344751 0.346234 0.350208 0.355240 0.356792 0.365731 0.371898 0.375379 0.387558 0.392350 0.395082 0.399312 0.402399 0.410608 0.418132 0.426869 0.437656 0.450951 0.459323 0.465737 0.482331 0.501666 0.506882 0.518107 0.519577 0.532407 0.560544 0.566175 0.572324 0.579394 0.582670 0.588863 0.602241 0.613942 0.621882 0.625853 0.628032 0.644853 0.659372 0.666472 0.680635 0.691661 0.696517 0.712029 0.725927 0.773668 0.802777 0.809519 0.816314 0.839083 0.844899 0.864887 0.878185 0.890284 0.901594 0.911896 0.918706 0.938712 0.946660 0.966347 0.976973 0.991921 1.023447 1.049499 1.053021 1.091392 1.113229 1.117428 1.140077 1.161383 1.184492 1.201246 1.226106 1.275792 1.337667 1.361879 1.368612 1.431567 1.458128 1.489578 1.579149 1.655121 1.735983 1.795107 22.245988 22.404237 22.455190 22.511197 22.534147 22.544350 22.561709 22.603575 22.629790 22.637387 22.663693 22.708252 22.743782 22.752392 31.346150 31.519029 41.447283 41.473277 41.541955 41.564076 29.115823 29.116360 29.116680 29.116486 22.046658 22.046264 15.956367 15.953655 15.953891 15.953774 15.953869 15.955610 15.955464 15.953653 15.954448 15.955452 15.954235 15.954005 15.954032 15.954687 2.495314 2.502305 2.819957 2.853739 1.821019 1.571336 1.610664 1.764161 1.735117 1.659551 1.728975 1.945322 1.682572 1.709528 1.522278 1.553195 1.799465 1.709354 1.829507 1.347953 1.662165 1.656962 1.822872 1.675426 1.424645 1.940597 1.982527 1.478708 1.306221 1.644055 1.651901 1.492718 1.123058 1.341338 1.554533 1.248739 1.571668 1.805433 1.522426 1.325694 2.279910 2.035398 1.776115 1.683595 1.912144 1.330802 2.444334 2.324165 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2.915484 2.953694 2.927939 2.864718 2.732816 2.851236 2.769515 3.012395 2.710561 2.755162 2.755784 3.074822 3.318229 3.279281 3.421434 3.051475 3.575085 4.783199 4.945613 5.256065 5.304557 57.410996 57.405562 57.407818 57.406688 57.400968 57.403047 57.402563 57.402134 57.397725 57.396793 57.397960 57.387347 57.382803 57.397720 80.066735 80.068577 105.853053 105.850082 105.839639 105.838086 9.442617144266D+02 PT13019.100S 2018-01-21T08:46:20.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.412580 -0.190409 -0.159487 -0.167115 0.017709 0.003081 0.180375 0.207189 0.190159 -0.348290 -0.347306 0.335359 -0.345070 -0.230525 -0.217602 0.053020 -0.317866 -0.470322 -0.183006 -0.345980 0.284220 0.285183 0.268752 0.243456 0.245995 0.254469 0.299363 0.235851 0.244820 0.386555 0.00000 -14.00600 -10.05074 -9.98691 -9.96599 -9.95796 -9.94912 -9.94823 -9.94574 -9.94518 -9.94498 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13236 0.85936 0.95221 0.89897 1.14365 1.24570 1.05606 0.37490 0.48975 0.28114 1.13252 0.85915 0.97346 0.86851 1.12328 1.03328 1.22345 0.29319 0.35406 0.38923 1.13276 0.85882 0.99121 0.93227 1.03762 1.19232 1.05643 0.27201 0.35712 0.37353 1.13277 0.85880 0.99116 0.94300 0.93572 1.30595 1.04309 0.20025 0.41973 0.36132 1.15967 0.83045 0.89374 0.65759 0.94131 1.00272 0.96249 0.04649 0.17998 0.30190 1.15982 0.83026 0.89472 0.75188 0.99908 0.86872 1.03968 -0.00752 0.26388 0.19292 1.17437 0.81378 0.75409 0.46535 0.89527 0.91422 0.77856 -0.14848 -0.07548 0.17303 1.17433 0.81382 0.74751 0.46158 0.90294 0.82630 0.87013 -0.08218 0.17386 -0.05621 1.17438 0.81379 0.76076 0.43830 0.94468 0.77305 0.85029 -0.13807 -0.02295 0.17434 1.17440 0.81397 0.75443 0.55921 0.92488 0.90920 0.77668 0.13468 0.08941 0.21965 1.17443 0.81378 0.75468 0.61310 0.91663 0.76000 0.91121 -0.02257 0.23572 0.13952 1.17437 0.81390 0.75571 0.43701 0.90029 0.80827 0.89327 -0.15049 0.11836 -0.14555 1.17438 0.81399 0.75565 0.57722 0.91293 0.94412 0.75683 0.13615 0.09381 0.20570 1.17444 0.81410 0.75936 0.53691 0.90298 0.93934 0.75376 -0.00261 0.13870 0.21437 1.17440 0.81413 0.75552 0.54615 0.93140 0.90334 0.77347 0.11328 -0.02441 0.22441 1.17463 0.81374 0.80243 0.27192 0.79208 0.75630 0.88651 0.06619 0.16446 0.14981 1.17443 0.81400 0.76022 0.52929 0.93769 0.76943 0.88869 0.03302 0.22394 0.16756 1.17445 0.81389 0.76727 0.60259 0.87045 0.77165 0.92759 0.13977 0.20280 0.21732 1.17439 0.81412 0.75472 0.52422 0.92279 0.79235 0.90319 -0.01061 0.21066 0.11701 1.17446 0.81416 0.77200 0.50804 0.96026 0.76115 0.84917 0.15718 0.19810 0.15056 0.51405 0.22400 0.51465 0.27783 0.50579 0.20632 0.51413 0.24482 0.51370 0.24153 0.51567 0.25056 0.50523 0.15968 0.51331 0.25212 0.51561 0.23711 0.47125 0.14328 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 28 29 30 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.434103 -0.250147 -0.204083 -0.191790 0.023658 0.006553 0.255294 0.167918 0.231438 -0.356519 -0.296496 0.394843 -0.370790 -0.231344 -0.211693 0.121927 -0.298285 -0.487798 -0.202845 -0.345080 0.261943 0.207519 0.287895 0.241055 0.244762 0.233768 0.335085 0.234568 0.247279 0.385466 0.00000 9.22944875e-01 2.42913850e+00 1.41812185e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3459 6.1743 3.6045 7.5244 -108.4616 -120.2159 -106.8154 4.2574 -10.3302 4.1755 3.3694 -8.3849 5.0156 4.2574 -10.3302 4.1755 25.8941 45.9040 1.8166 -10.6680 66.3058 92.9567 10.6641 -1.2104 23.1449 4.5827 -5541.9629 -1222.1018 -851.9489 199.2993 -132.2003 337.8900 -218.7212 -87.5339 -187.1176 -1258.7365 -1163.2570 -347.8097 -12.1579 32.0569 7.0121 0 -948.6040596 6.234E-9 3.862E-5 2.5050319,-6.2339765,3.7289446,3.1652939,-7.6802535,3.1043992 C01[X(C14H10N2O4)] 0.9229449 2.4291385 1.4181218 @ -0.000021554 -0.000007172 -0.000000137 -0.000052493 -0.000010239 -0.000036517 0.000094947 -0.000080277 0.000004231 0.000130548 0.000032206 0.000020294 -0.000228019 0.000036280 -0.000036541 0.000042608 -0.000007306 -0.000002597 -0.000039927 -0.000029474 -0.000012206 0.000026359 0.000006213 -0.000020936 0.000015983 0.000029647 0.000013631 0.000033915 -0.000004521 0.000017610 -0.000087448 -0.000007841 0.000043003 0.000054515 0.000022081 -0.000018073 0.000002639 -0.000005279 -0.000005805 -0.000019707 -0.000004299 -0.000008011 0.000007221 0.000012145 0.000008593 0.000097499 0.000023865 0.000046596 -0.000012456 -0.000004745 0.000009450 -0.000050293 -0.000039871 -0.000000294 0.000011121 0.000001653 0.000011258 0.000001328 0.000018516 -0.000004919 0.000010972 0.000011171 -0.000000559 -0.000001949 0.000005689 -0.000011054 -0.000001705 0.000009818 0.000000262 -0.000004059 0.000001447 0.000000674 -0.000000265 0.000001247 -0.000006464 0.000006542 -0.000005843 -0.000004409 -0.000002844 0.000009006 -0.000001120 -0.000008392 -0.000004104 -0.000008822 -0.000001699 -0.000008082 0.000006994 -0.000003386 -0.000001932 -0.000004133 260.1607999999998 AuxInfo=1/0/N:14,15,19,17,10,13,20,11,18,12,7,8,9,16,6,5,1,2,3,4/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:30OO1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s7;s5s7;s7;s8;s11;s9;s10;s13s14;s1s2s8;s12;s6s12;s17;s6s19;s10;s11;s13;s14;s15;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000243176 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:14,15,19,17,10,13,20,11,18,12,7,8,9,16,6,5,1,2,3,4/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:30OO1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s7;s5s7;s7;s8;s11;s9;s10;s13s14;s1s2s8;s12;s6s12;s17;s6s19;s10;s11;s13;s14;s15;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18821.inp" -scrdir="/scratch/" chk=000243176-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 000243176 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 16 16 16 16 14 14 12 12 12 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 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000047 0.078401 0.020818 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.148114e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1440.1557752630 220 520 220 70 70 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 30 30 30 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 0 0 0 260.1607999999998 AuxInfo=1/0/N:14,15,19,17,10,13,20,11,18,12,7,8,9,16,6,5,1,2,3,4/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:30OO1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s7;s5s7;s7;s8;s11;s9;s10;s13s14;s1s2s8;s12;s6s12;s17;s6s19;s10;s11;s13;s14;s15;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309765 0.000000 4.051919 5.302700 0.000000 2.980183 3.331797 2.272476 0.000000 3.118295 4.210497 1.290997 1.292942 0.000000 6.125839 4.085162 8.440410 6.212307 7.230972 0.000000 2.676833 3.748289 3.685231 2.853517 2.538624 6.165084 0.000000 2.383708 2.473738 4.357527 2.706727 3.074289 4.727358 1.503333 0.000000 3.005113 4.422174 2.383154 2.392066 1.485042 7.227974 1.425692 2.604411 0.000000 3.634598 4.784825 4.800387 4.263127 3.802103 6.747967 1.420615 2.508911 2.417869 0.000000 3.697383 3.103848 5.390622 3.598641 4.110150 3.851369 2.458549 1.382680 3.634975 3.032525 0.000000 4.674813 3.350844 6.611179 4.587393 5.343729 2.464559 3.915166 2.656272 5.058152 4.411956 1.470946 0.000000 4.088467 5.773607 2.725456 3.631853 2.460835 8.551327 2.486873 3.895614 1.412977 2.812457 4.828586 6.288095 0.000000 4.576013 6.056721 4.989107 5.068580 4.285100 8.141501 2.477291 3.826941 2.802749 1.410912 4.382237 5.770328 2.435675 0.000000 4.765147 6.477457 4.132343 4.819759 3.765117 8.956600 2.874151 4.375509 2.439210 2.447448 5.133437 6.591564 1.407024 1.413754 0.000000 1.406463 1.252889 4.457452 2.706480 3.295247 4.766636 2.547987 1.488904 3.254145 3.613489 2.562467 3.347829 4.572500 4.835319 5.229634 0.000000 6.002630 4.779926 7.620720 5.713763 6.381283 2.826481 4.822048 3.820487 5.976909 5.042176 2.455883 1.430886 7.069032 6.284050 7.204491 4.726006 0.000000 4.827980 2.921553 7.153131 4.959382 5.922230 1.364948 4.828408 3.371944 5.881662 5.491022 2.609445 1.432963 7.212750 6.890556 7.650634 3.449438 2.434392 0.000000 7.114515 5.584650 8.867780 6.852695 7.637971 2.444309 6.186122 5.079118 7.333512 6.413885 3.764448 2.463089 8.459961 7.662505 8.608036 5.780092 1.405747 2.783760 0.000000 7.120030 5.254922 9.191719 7.025837 7.967148 1.366186 6.715505 5.404095 7.836269 7.117192 4.269880 2.802101 9.079708 8.455783 9.357370 5.750135 2.420595 2.344175 1.414446 0.000000 3.998521 4.800946 5.780448 4.943542 4.693289 6.261496 2.164233 2.671137 3.410425 1.094851 2.841317 4.007417 3.906872 2.173269 3.437413 3.771229 4.511792 5.100066 5.815426 6.539689 0.000000 4.425930 4.167850 5.535986 4.044404 4.318927 4.588390 2.496914 2.067326 3.625789 2.723931 1.102215 2.128141 4.603362 3.916981 4.724715 3.479956 2.496401 3.490115 3.901541 4.724411 2.545302 0.000000 4.705011 6.425591 2.330683 3.900654 2.617519 9.360116 3.458688 4.762315 2.159883 3.904790 5.729480 7.160936 1.092935 3.439792 2.189020 5.286840 7.966284 8.022743 9.341866 9.928501 4.999203 5.534090 0.000000 5.458147 6.894063 6.057986 6.142906 5.380118 8.709485 3.460429 4.681306 3.897791 2.172464 5.072093 6.360519 3.431021 1.095108 2.180992 5.705936 6.715824 7.525383 8.046787 8.917700 2.496671 4.516712 4.354216 0.000000 5.739364 7.543801 4.767831 5.771273 4.631544 10.032654 3.968494 5.469662 3.431954 3.442547 6.200109 7.649726 2.171569 2.184485 1.094353 6.294330 8.197118 8.734779 9.598227 10.397310 4.345617 5.728425 2.528617 2.522312 0.000000 6.308947 5.438100 7.569468 5.887472 6.368811 3.923739 4.675748 3.989910 5.800764 4.686359 2.633794 2.190502 6.732593 5.782702 6.727868 5.150155 1.097268 3.437589 2.172760 3.421507 4.169539 2.190442 7.644017 6.125474 7.652438 0.000000 4.141870 1.999052 6.707679 4.501946 5.523862 2.091700 4.700114 3.197225 5.633810 5.531056 2.894270 2.194589 7.011125 6.924717 7.571653 2.814221 3.435626 1.091136 3.874078 3.314586 5.261266 3.937297 7.758464 7.642330 8.665435 4.359667 0.000000 8.115987 6.665446 9.701038 7.762751 8.491425 3.424810 6.984323 5.997909 8.124715 7.082747 4.639600 3.462988 9.168672 8.243779 9.224860 6.804940 2.184088 3.877443 1.094293 2.183691 6.446570 4.576480 10.055863 8.533845 10.164804 2.521715 4.967232 0.000000 8.121478 6.164053 10.226943 8.035525 9.016790 2.091733 7.809580 6.485093 8.924937 8.195954 5.365879 3.897462 10.174114 9.529953 10.448735 6.756846 3.426289 3.315697 2.191528 1.096168 7.585674 5.801601 11.016032 9.961836 11.484943 4.346193 4.178148 2.535372 0.000000 0.994890 2.360041 4.511830 3.481397 3.741999 6.388215 3.665656 3.242286 3.875155 4.612265 4.478272 5.273184 4.907395 5.514933 5.641248 1.962093 6.658627 5.175418 7.664603 7.501359 4.926776 5.302361 5.402743 6.373157 6.567424 7.075439 4.331899 8.705324 8.443281 0.000000 C14H10N2O4 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 0 0 0 260.1607999999998 AuxInfo=1/0/N:14,15,19,17,10,13,20,11,18,12,7,8,9,16,6,5,1,2,3,4/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:30OO1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s7;s5s7;s7;s8;s11;s9;s10;s13s14;s1s2s8;s12;s6s12;s17;s6s19;s10;s11;s13;s14;s15;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6411221 0.2001101 0.1754476 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= 9870 NPrTT= 51810 LenC2= 8638 LenP2D= 28345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.60D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -948.174220057704 -948.216795693895 -0.042575636191 -946.531975767855 1.684819926041 -948.328065389981 -1.796089622127 -948.251817730293 0.076247659688 -948.520130042819 -0.268312312525 -948.495977751953 0.024152290865 -948.559911732072 -0.063933980119 -948.603348386725 -0.043436654652 -948.603762852309 -0.000414465585 -948.604036353972 -0.000273501663 -948.604092844560 -0.000056490588 -948.604100007921 -0.000007163361 -948.604113850389 -0.000013842468 -948.604120573124 -0.000006722735 -948.604027943555 0.000092629569 -948.604024625542 0.000003318013 -948.604028453642 -0.000003828100 -948.604028348103 0.000000105539 -948.604028536484 -0.000000188381 -948.604028547909 -0.000000011425 -948.604028548573 -0.000000000664 -948.604028548690 -0.000000000116 -948.604028548706 -0.000000000016 -948.604028549 24 9.442620051850e+02 -5.095735580976e+03 1.762713771979e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906127. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.13D-14 1.08D-09 XBig12= 1.06D+03 2.09D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.13D-14 1.08D-09 XBig12= 9.33D+02 9.65D+00. 90 vectors produced by pass 2 Test12= 1.13D-14 1.08D-09 XBig12= 2.11D+00 1.16D-01. 90 vectors produced by pass 3 Test12= 1.13D-14 1.08D-09 XBig12= 3.06D-03 4.37D-03. 82 vectors produced by pass 4 Test12= 1.13D-14 1.08D-09 XBig12= 8.10D-07 6.64D-05. 22 vectors produced by pass 5 Test12= 1.13D-14 1.08D-09 XBig12= 5.42D-11 1.07D-06. 3 vectors produced by pass 6 Test12= 1.13D-14 1.08D-09 XBig12= 6.04D-15 9.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 467 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.477 -1.007 181.617 -7.080 2.747 105.314 666.088 2.050 403.569 -3.973 13.125 193.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2236.100S 2018-01-21T08:55:52.000+01:00 -18.81617 -18.80727 -18.80568 -18.77458 -14.21683 -14.00600 -10.05073 -9.98690 -9.96599 -9.95794 -9.94911 -9.94823 -9.94573 -9.94517 -9.94498 -9.94254 -9.94247 -9.93877 -9.93872 -9.92913 -1.11601 -1.02452 -0.95967 -0.94301 -0.87193 -0.83119 -0.77763 -0.75025 -0.74687 -0.71525 -0.69150 -0.64992 -0.63670 -0.58836 -0.58355 -0.57764 -0.55196 -0.52290 -0.50647 -0.48578 -0.47425 -0.47305 -0.46199 -0.45224 -0.44706 -0.43393 -0.42914 -0.42506 -0.41358 -0.39969 -0.39186 -0.37849 -0.36830 -0.36740 -0.36308 -0.36081 -0.34920 -0.33787 -0.33225 -0.30619 -0.28352 -0.27506 -0.27238 -0.26680 -0.26322 -0.26180 -0.24675 -0.23936 -0.22529 -0.20410 -0.14502 -0.11815 -0.07473 -0.06931 -0.05655 -0.04497 0.01659 0.03677 0.04656 0.06291 0.08164 0.08285 0.09522 0.09892 0.10926 0.11526 0.12174 0.13231 0.13535 0.13891 0.15286 0.15734 0.17236 0.18322 0.18799 0.18930 0.19614 0.20780 0.21356 0.22559 0.23001 0.23758 0.24383 0.24835 0.25057 0.25677 0.27486 0.27983 0.29020 0.29879 0.30202 0.30756 0.31147 0.31933 0.32914 0.33509 0.34477 0.34621 0.35021 0.35528 0.35682 0.36575 0.37191 0.37539 0.38758 0.39237 0.39508 0.39932 0.40241 0.41060 0.41812 0.42687 0.43764 0.45094 0.45931 0.46572 0.48234 0.50166 0.50692 0.51810 0.51954 0.53240 0.56053 0.56617 0.57230 0.57939 0.58269 0.58887 0.60223 0.61392 0.62188 0.62585 0.62805 0.64483 0.65936 0.66646 0.68065 0.69164 0.69651 0.71205 0.72592 0.77368 0.80278 0.80952 0.81633 0.83909 0.84492 0.86490 0.87818 0.89030 0.90162 0.91192 0.91873 0.93877 0.94665 0.96636 0.97696 0.99194 1.02343 1.04954 1.05305 1.09140 1.11328 1.11750 1.14018 1.16137 1.18456 1.20126 1.22612 1.27583 1.33766 1.36188 1.36862 1.43154 1.45811 1.48955 1.57914 1.65510 1.73599 1.79512 22.24600 22.40424 22.45520 22.51120 22.53416 22.54436 22.56171 22.60358 22.62980 22.63739 22.66370 22.70825 22.74379 22.75241 31.34615 31.51903 41.44729 41.47328 41.54196 41.56408 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 28 29 30 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.434067 -0.250166 -0.204074 -0.191809 0.023633 0.006543 0.254934 0.167989 0.231532 -0.356356 -0.296555 0.394831 -0.370694 -0.231427 -0.211684 0.122021 -0.298341 -0.487811 -0.202805 -0.345081 0.261914 0.207534 0.287885 0.241084 0.244757 0.233780 0.335138 0.234550 0.247274 0.385472 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 18 19 20 O O O O N N C C C C C C C C C C C C C C -0.048595 -0.250166 -0.204074 -0.191809 0.023633 0.006543 0.254934 0.167989 0.231532 -0.094441 -0.089022 0.394831 -0.082808 0.009657 0.033073 0.122021 -0.064561 -0.152674 0.031745 -0.097808 0.00000 -6.49843104e-01 2.83504034e+00 5.51427085e-01 3.20477458e+02 -1.00733475e+00 1.81617087e+02 -7.07978018e+00 2.74743650e+00 1.05314060e+02 -10.0847 -4.6393 -0.0010 -0.0008 -0.0006 4.8943 22.6084 32.4485 41.4296 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 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|A|A|A|A|A|A|A|A|A 22.5175 32.4150 41.4102 66.8050 76.4577 105.0380 138.2974 143.7364 165.9239 188.7297 234.2155 274.5360 298.8493 309.5294 344.7140 391.1727 408.3095 425.0463 440.9618 491.3060 498.9128 542.3361 556.4876 596.2840 613.3287 620.5113 641.9204 670.1170 681.7562 713.6736 730.1257 739.1350 750.1666 782.2708 785.8541 809.8962 835.6468 891.5930 924.0149 941.8260 959.7592 976.9620 985.1231 990.6123 1000.6118 1001.7124 1028.6117 1039.0867 1049.7282 1068.4473 1125.9682 1137.8014 1174.4516 1194.2330 1204.1619 1209.7867 1246.3393 1267.8772 1282.7988 1311.0451 1351.5764 1360.8316 1376.4418 1387.0671 1429.5938 1436.9648 1455.2762 1470.0038 1534.6190 1573.0181 1576.4661 1605.2265 1607.4556 1644.1865 3070.2756 3120.3399 3133.8395 3140.5810 3155.3013 3165.5173 3169.1399 3186.9938 3187.7047 3527.5104 7.5969 6.4287 8.5742 5.7130 8.1604 5.7933 5.5215 6.7363 7.5957 6.1308 5.9058 5.9011 6.5218 4.1457 8.2258 4.0683 5.0408 4.3426 4.0853 3.6678 4.8415 4.3376 5.4712 4.9676 7.0768 1.4216 5.9512 5.2770 7.7207 1.9685 4.6462 5.8126 5.0058 4.0047 1.8733 1.6528 5.5496 1.4140 1.3803 1.4065 6.7556 1.3773 1.4242 1.4556 3.8171 1.3594 3.3677 2.8781 2.9117 2.4054 1.7115 1.8666 1.1041 1.7939 2.2578 3.1299 2.5242 1.7078 2.2458 5.2348 1.3715 10.9740 3.4763 2.3199 2.3515 1.7163 1.9466 2.6732 4.8774 6.3052 5.6818 7.0717 7.1167 7.7097 1.0862 1.0894 1.0905 1.0866 1.0915 1.0992 1.0964 1.0971 1.0946 1.0641 0.0023 0.0040 0.0087 0.0150 0.0281 0.0377 0.0622 0.0820 0.1232 0.1287 0.1909 0.2621 0.3432 0.2340 0.5759 0.3668 0.4951 0.4622 0.4680 0.5216 0.7100 0.7517 0.9983 1.0406 1.5685 0.3225 1.4448 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