Gaussian 09 GINC-KIMIK2023 CBGUSER 000264782 EM64L-G09RevD.01 5-Mar-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 332.1869999999998 0 1 AuxInfo=1/0/N:23,13,12,16,17,25,22,18,14,21,20,19,15,24,7,11,8,6,10,9,1,3,5,2,4/E:(4,5)(10,11)(19,20)(22,23,24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,21.1,22.1,23.1,24.1,25.1/rA:37O1O1O1O1O1NNN2NNN2CCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5;;s6;s12;s13;s6s7;s14;s14;;s8s15;s9s17s18;s10s16s18;s6s8;s18;s1s11s19;s7s11;s12;s12;s13;s13;s16;s17;s22;s7;s23;s23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31422.inp" -scrdir="/scratch/" chk=000264782.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 000264782 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 16 16 16 16 16 14 14 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 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 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 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 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 18 19 22 23 23 23 25 24 9 10 9 10 12 15 22 15 25 33 19 22 20 21 24 25 13 26 27 14 28 29 16 17 19 21 30 20 31 20 21 23 24 32 34 35 36 37 1.2002 1.2192 1.2276 1.2157 1.2111 1.4697 1.3997 1.4396 1.3949 1.4351 1.0166 1.3951 1.3353 1.4877 1.4813 1.4594 1.2935 1.5423 1.1135 1.1186 1.5009 1.1129 1.1133 1.3948 1.4026 1.4219 1.4054 1.0972 1.4021 1.1017 1.4196 1.4124 1.4764 1.473 1.0785 1.1087 1.1028 1.1095 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 12 12 15 15 15 25 19 2 2 4 3 3 5 24 6 6 6 13 13 26 12 12 12 14 14 28 13 13 16 6 6 7 14 14 21 14 14 20 20 20 21 8 8 15 9 9 17 10 10 16 6 6 8 18 18 18 34 34 35 1 1 11 7 7 11 6 6 6 7 7 7 8 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 15 22 22 25 33 33 22 4 20 20 5 21 21 25 13 26 27 26 27 27 14 28 29 28 29 29 16 17 17 7 19 19 21 30 30 20 31 31 21 23 23 15 24 24 17 18 18 16 18 18 8 32 32 34 35 36 35 36 36 11 19 19 11 37 37 128.3729 125.8214 105.5408 115.3233 122.8755 121.7553 106.6843 125.072 116.2636 118.6632 124.9575 114.9856 120.0559 124.7687 112.2917 109.7761 108.3909 110.9747 109.2347 105.9389 112.9519 109.3059 109.0466 110.5196 109.7926 104.9035 120.4412 121.0314 118.5125 131.287 106.547 122.1417 120.6923 120.2094 119.0895 120.5548 120.4046 119.0405 115.927 121.3463 122.7171 109.7954 128.7469 121.4562 116.0705 121.8614 122.0658 114.8534 122.994 122.0853 111.4156 121.7067 126.8651 112.2004 115.3345 111.5809 105.7259 104.0039 107.183 119.4548 128.4929 112.0519 124.2558 113.7189 122.0252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 15 15 15 22 22 22 12 12 22 22 12 12 15 15 25 25 33 33 15 15 33 33 22 22 19 19 2 2 4 4 3 3 5 5 25 25 24 24 6 6 6 26 26 26 27 27 27 12 12 28 28 29 29 13 13 17 17 13 13 16 16 6 6 7 7 14 14 30 30 14 14 31 31 21 21 23 23 20 20 23 23 20 20 20 21 21 21 8 8 15 15 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 12 12 12 12 12 12 15 15 15 15 22 22 22 22 15 15 15 15 25 25 25 25 19 19 22 22 20 20 20 20 21 21 21 21 24 24 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 24 24 24 24 13 26 27 13 26 27 7 19 7 19 8 32 8 32 6 19 6 19 11 37 11 37 15 24 6 32 17 18 17 18 16 18 16 18 1 19 7 37 14 28 29 14 28 29 14 28 29 16 17 16 17 16 17 21 30 21 30 20 31 20 31 8 24 8 24 10 18 10 18 9 18 9 18 9 17 9 17 10 16 10 16 34 35 36 34 35 36 1 11 1 11 96.0873 -27.8659 -143.1479 -77.1272 158.9196 43.6376 6.2874 -175.5211 -179.4195 -1.228 175.7867 -5.418 1.3039 -179.9007 177.8993 -0.0533 -4.5264 177.5211 0.3509 -179.6966 -177.2533 2.6993 -0.0088 179.545 -0.8005 -179.5195 11.5783 -168.9598 -168.7986 10.6633 33.6702 -143.4008 -145.9863 36.9427 179.5735 -0.2321 -0.1982 179.853 -59.8483 63.6352 177.7923 63.4354 -173.0811 -58.924 179.8746 -56.6419 57.5151 -51.2103 127.3623 -174.0206 4.552 70.7307 -110.6968 174.8321 -4.0781 -3.7759 177.3138 -178.1626 1.9386 0.4369 -179.4619 0.8138 -178.7782 179.209 -0.383 -172.5431 4.5573 6.3792 -176.5204 -178.2299 2.3095 1.6703 -177.7904 178.9591 -1.6113 -2.1353 177.2943 175.0819 -1.781 -3.8073 179.3299 53.2082 174.3459 -63.0546 -127.9616 -6.8239 115.7756 1.2142 -179.0021 -179.278 0.5057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 222 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 37 37 37 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= 15225 NPrTT= 79962 LenC2= 13319 LenP2D= 42684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.42D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00238 0.00459 0.00785 0.00882 0.01014 0.01159 0.01295 0.01518 0.01558 0.01585 0.01618 0.01628 0.01672 0.01719 0.01824 0.01866 0.01884 0.01954 0.02045 0.02075 0.02122 0.02343 0.03504 0.04166 0.04944 0.05266 0.05407 0.05744 0.06451 0.07156 0.07638 0.09452 0.09526 0.09615 0.09663 0.13212 0.14393 0.15148 0.15615 0.15859 0.15991 0.16008 0.16027 0.16105 0.16231 0.21586 0.22325 0.22720 0.23054 0.23594 0.23683 0.23951 0.24607 0.24646 0.24716 0.24993 0.25029 0.25173 0.25457 0.25800 0.27822 0.28056 0.29512 0.30888 0.31715 0.32224 0.32249 0.32280 0.32515 0.32538 0.32883 0.33172 0.33240 0.33554 0.34042 0.34077 0.34948 0.35443 0.35789 0.36042 0.36189 0.36359 0.37523 0.38799 0.39388 0.39840 0.42867 0.43396 0.44457 0.44910 0.45462 0.45649 0.45906 0.46936 0.53701 0.55914 0.59143 0.63161 0.69188 0.84138 0.91164 0.96305 0.98022 1.03822 RFO step: Lambda=-1.12900822D-07. 1 2 0.00095343 0.00000096 0.00000062 0.00000012 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 R32 R33 R34 R35 R36 R37 R38 R39 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.37417 2.43894 2.46524 2.43258 2.42296 2.78456 2.63761 2.68006 2.61859 2.66205 1.93899 2.66115 2.52341 2.82416 2.80940 2.75967 2.47967 2.93938 2.08830 2.08736 2.87252 2.08701 2.09482 2.66003 2.66468 2.67126 2.66390 2.06871 2.66844 2.06718 2.69888 2.69352 2.86152 2.78217 2.05688 2.08454 2.07275 2.08566 2.07345 2.26757 2.18020 1.83541 2.02029 2.19744 2.06026 1.83654 2.16842 2.03962 2.07501 2.15897 2.01733 2.10676 2.12411 1.98646 1.89833 1.88029 1.93871 1.89967 1.85491 1.97945 1.90365 1.87279 1.91836 1.92352 1.86192 2.10186 2.13473 2.04629 2.28723 1.86771 2.12782 2.11287 2.10849 2.06182 2.10398 2.11376 2.06544 1.97081 2.15602 2.15590 1.91395 2.25430 2.11486 2.00343 2.11147 2.16818 1.98003 2.13764 2.16322 1.97113 2.11866 2.19329 1.93792 1.94821 1.92188 1.89334 1.84431 1.91515 2.10585 2.19721 1.98012 2.19906 1.98836 2.09577 1.68522 -0.48624 -2.48989 -1.46032 2.65141 0.64775 0.02087 3.13079 -3.11737 -0.00745 -3.13338 -0.00711 0.00508 3.13135 3.10741 0.00150 -0.14625 3.03102 -0.00274 3.13781 -3.04151 0.09904 -0.00443 3.12365 -0.00044 -3.12593 0.51007 -2.64664 -2.61530 0.51117 0.66918 -2.40227 -2.45616 0.75557 3.12542 -0.01576 0.01068 -3.12981 -1.09967 1.04445 3.05507 1.04992 -3.08915 -1.07852 3.08633 -1.05274 0.95789 -0.85124 2.26291 -2.98722 0.12693 1.24868 -1.92036 3.06771 -0.07602 -0.04780 3.09165 -3.09472 0.04311 0.02026 -3.12509 0.00761 -3.12174 3.12106 -0.00828 -3.02479 0.04548 0.11889 -3.09402 3.13852 0.01260 0.00058 -3.12533 3.14149 -0.01670 -0.03156 3.09344 3.05202 -0.01199 -0.05812 -3.12214 0.79961 2.91464 -1.23688 -2.37674 -0.26171 1.86996 0.02991 -3.11211 -3.12655 0.01461 -0.00003 -0.00001 0.00012 0.00005 -0.00008 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00009 -0.00002 -0.00006 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00006 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0.00005 0.00009 0.00029 0.00025 0.00036 0.00033 -0.00011 -0.00039 -0.00019 -0.00047 -0.00007 -0.00007 -0.00007 0.00001 0.00002 0.00002 0.00034 0.00025 0.00040 0.00031 2.37414 2.43893 2.46539 2.43266 2.42288 2.78453 2.63758 2.68010 2.61858 2.66207 1.93903 2.66108 2.52340 2.82418 2.80955 2.75954 2.47960 2.93941 2.08828 2.08737 2.87251 2.08699 2.09483 2.66010 2.66462 2.67127 2.66388 2.06869 2.66845 2.06719 2.69879 2.69349 2.86139 2.78219 2.05687 2.08455 2.07278 2.08566 2.07346 2.26741 2.18039 1.83538 2.02023 2.19741 2.06030 1.83653 2.16833 2.03962 2.07511 2.15880 2.01731 2.10695 2.12418 1.98651 1.89827 1.88041 1.93854 1.89973 1.85493 1.97939 1.90370 1.87273 1.91836 1.92356 1.86194 2.10178 2.13483 2.04627 2.28714 1.86772 2.12789 2.11288 2.10844 2.06187 2.10397 2.11377 2.06544 1.97080 2.15612 2.15580 1.91397 2.25437 2.11477 2.00330 2.11155 2.16823 1.98006 2.13764 2.16320 1.97115 2.11858 2.19334 1.93781 1.94812 1.92203 1.89345 1.84427 1.91512 2.10584 2.19721 1.98014 2.19904 1.98835 2.09580 1.68589 -0.48533 -2.48903 -1.46051 2.65145 0.64775 0.02003 3.13000 -3.11748 -0.00751 -3.13262 -0.00635 0.00515 3.13142 3.10732 0.00136 -0.14686 3.03036 -0.00286 3.13817 -3.04116 0.09987 -0.00442 3.12371 -0.00048 -3.12598 0.50800 -2.64874 -2.61753 0.50892 0.66948 -2.40223 -2.45587 0.75561 3.12477 -0.01633 0.01118 -3.12982 -1.09899 1.04513 3.05578 1.05042 -3.08865 -1.07800 3.08679 -1.05228 0.95838 -0.85256 2.26168 -2.98857 0.12567 1.24727 -1.92167 3.06787 -0.07593 -0.04773 3.09166 -3.09501 0.04277 0.02006 -3.12535 0.00765 -3.12175 3.12114 -0.00826 -3.02480 0.04573 0.11894 -3.09372 3.13852 0.01263 0.00064 -3.12525 -3.14141 -0.01645 -0.03119 3.09377 3.05191 -0.01238 -0.05831 -3.12261 0.79953 2.91456 -1.23695 -2.37673 -0.26169 1.86998 0.03025 -3.11187 -3.12615 0.01491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000019 0.007738 0.000954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.949457e-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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 18 19 22 23 23 23 25 24 9 10 9 10 12 15 22 15 25 33 19 22 20 21 24 25 13 26 27 14 28 29 16 17 19 21 30 20 31 20 21 23 24 32 34 35 36 37 1.2564 1.2906 1.3045 1.2873 1.2822 1.4735 1.3958 1.4182 1.3857 1.4087 1.0261 1.4082 1.3353 1.4945 1.4867 1.4604 1.3122 1.5555 1.1051 1.1046 1.5201 1.1044 1.1085 1.4076 1.4101 1.4136 1.4097 1.0947 1.4121 1.0939 1.4282 1.4253 1.5142 1.4723 1.0885 1.1031 1.0969 1.1037 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 12 12 15 15 15 25 19 2 2 4 3 3 5 24 6 6 6 13 13 26 12 12 12 14 14 28 13 13 16 6 6 7 14 14 21 14 14 20 20 20 21 8 8 15 9 9 17 10 10 16 6 6 8 18 18 18 34 34 35 1 1 11 7 7 11 6 6 6 7 7 7 8 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 15 22 22 25 33 33 22 4 20 20 5 21 21 25 13 26 27 26 27 27 14 28 29 28 29 29 16 17 17 7 19 19 21 30 30 20 31 31 21 23 23 15 24 24 17 18 18 16 18 18 8 32 32 34 35 36 35 36 36 11 19 19 11 37 37 129.922 124.9164 105.1613 115.7542 125.9042 118.0441 105.2263 124.2414 116.8619 118.8896 123.7 115.5844 120.7085 121.7028 113.816 108.7665 107.7326 111.0799 108.8433 106.2786 113.4139 109.0709 107.3027 109.9137 110.2096 106.6799 120.4277 122.311 117.2436 131.0485 107.0122 121.9149 121.0586 120.8076 118.1337 120.5492 121.1094 118.341 112.9189 123.5308 123.5242 109.6611 129.1621 121.1723 114.7879 120.9783 124.2276 113.4475 122.4778 123.9431 112.9372 121.3903 125.666 111.0344 111.6243 110.1155 108.4802 105.6709 109.7299 120.6562 125.8911 113.4527 125.9967 113.9245 120.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 15 15 15 22 22 22 12 12 22 22 12 12 15 15 25 25 33 33 15 15 33 33 22 22 19 19 2 2 4 4 3 3 5 5 25 25 24 24 6 6 6 26 26 26 27 27 27 12 12 28 28 29 29 13 13 17 17 13 13 16 16 6 6 7 7 14 14 30 30 14 14 31 31 21 21 23 23 20 20 23 23 20 20 20 21 21 21 8 8 15 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 12 12 12 12 12 12 15 15 15 15 22 22 22 22 15 15 15 15 25 25 25 25 19 19 22 22 20 20 20 20 21 21 21 21 24 24 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 24 24 24 13 26 27 13 26 27 7 19 7 19 8 32 8 32 6 19 6 19 11 37 11 37 15 24 6 32 17 18 17 18 16 18 16 18 1 19 7 37 14 28 29 14 28 29 14 28 29 16 17 16 17 16 17 21 30 21 30 20 31 20 31 8 24 8 24 10 18 10 18 9 18 9 18 9 17 9 17 10 16 10 16 34 35 36 34 35 36 1 11 1 96.5561 -27.8596 -142.6604 -83.6699 151.9143 37.1136 1.1959 179.381 -178.6121 -0.4269 -179.5294 -0.4072 0.291 179.4131 178.0415 0.0861 -8.3797 173.6649 -0.157 179.7833 -174.2659 5.6743 -0.2538 178.972 -0.025 -179.1026 29.2249 -151.6414 -149.8458 29.288 38.3415 -137.6402 -140.7275 43.2908 179.0734 -0.9031 0.612 -179.3248 -63.0065 59.8423 175.0426 60.156 -176.9951 -61.7949 176.8338 -60.3173 54.8829 -48.7726 129.6553 -171.1552 7.2727 71.5439 -110.0282 175.767 -4.3559 -2.7386 177.1386 -177.3145 2.4701 1.1608 -179.0546 0.4361 -178.8623 178.8237 -0.4747 -173.3077 2.6059 6.812 -177.2744 179.8238 0.7221 0.0334 -179.0684 -180.0058 -0.957 -1.808 177.2408 174.8681 -0.6872 -3.3298 -178.8852 45.8141 166.9964 -70.868 -136.1772 -14.9949 107.1407 1.7139 -178.311 -179.1383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 332.1869999999998 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6.896873 5.499950 4.908750 8.886818 6.116301 0.000000 8.419611 5.269749 3.791205 3.853217 2.171194 7.100817 5.682603 8.322952 4.096169 2.640006 6.654912 7.057422 6.453363 4.961548 6.530090 4.130615 4.678661 2.172598 7.366198 3.486040 2.726087 8.149693 1.096850 7.474729 5.806100 6.784012 8.134235 7.061568 6.863421 4.779430 5.615776 8.894611 5.173650 1.785197 0.000000 7.342199 4.447055 4.566114 2.553251 3.686950 6.711865 5.430333 7.484824 3.168479 3.645113 5.930215 6.983842 6.394583 4.914937 6.052083 4.464367 4.285317 2.158845 6.587828 2.979881 3.224863 7.516003 1.103685 6.567807 5.387917 6.942641 8.070715 6.778581 7.039969 5.320136 5.037553 8.284082 5.236222 1.758589 1.799597 0.000000 4.449956 7.910946 3.085047 6.894600 4.855017 4.616780 2.107594 5.228337 6.851594 3.944553 2.090197 5.318467 6.017025 5.345694 3.331325 4.550143 5.906606 5.051595 3.841898 5.766587 4.358076 5.543201 5.500727 3.423274 1.097224 4.863463 6.223355 6.694432 6.775987 4.481233 6.740292 6.599473 2.339994 6.593616 5.419815 5.227037 0.000000 0.2807459 0.1619003 0.1474817 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= 260 261 262 262 262 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15225 NPrTT= 79962 LenC2= 13198 LenP2D= 42067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.97D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 262 262 262 263 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1242.89845116366 -1242.69787982717 0.200571336492 -1240.43599461288 2.261885214294 -1241.13402940206 -0.698034789183 -1241.26814686684 -0.134117464783 -1243.38790199211 -2.119755125264 -1241.07955374403 2.308348248079 -1243.22592871002 -2.146374965992 -1241.70271518190 1.523213528116 -1243.49657283386 -1.793857651951 -1243.56629200972 -0.069719175866 -1243.57250909910 -0.006217089383 -1243.57377155729 -0.001262458186 -1243.57400982208 -0.000238264786 -1243.57403960838 -0.000029786299 -1243.57411548004 -0.000075871660 -1243.57417744265 -0.000061962610 -1243.57421739940 -0.000039956753 -1243.57422016810 -0.000002768704 -1243.57421587894 0.000004289160 -1243.57421488829 0.000000990658 -1243.57421689253 -0.000002004242 -1243.57421750504 -0.000000612510 -1243.57421789446 -0.000000389420 -1243.57421795590 -0.000000061438 -1243.57421795822 -0.000000002323 -1243.57421795846 -0.000000000245 -1243.57421795846 0.000000000003 -1243.57421795853 -0.000000000066 -1243.57421796 29 1.239547092233e+03 -7.360488446267e+03 2.649081724201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.61669214e+00 3.92961970e+00 1.50543366e+00 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 8 8 8 8 8 7 7 7 7 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 1 1 0.061919112 -0.054882155 0.001342315 0.035343830 0.011723995 0.089914835 0.051884368 0.053608362 -0.060014412 -0.035989516 -0.084971482 -0.032481806 -0.088640118 -0.040540437 -0.024138445 0.004322975 -0.004867725 -0.000026457 0.013883857 -0.005222858 0.003179177 0.005710902 0.000999080 0.008710185 0.003718329 0.058519508 -0.040609646 0.030409440 -0.006861214 0.067571597 0.001320384 -0.008568995 -0.009904635 0.005280350 0.012384745 0.000121666 0.000730256 0.009184722 0.013720623 0.001494936 -0.001649217 0.005714429 0.004798223 -0.003806264 -0.002332615 -0.002983747 0.003315764 -0.009109380 0.005186882 -0.001597812 0.009712295 -0.002479524 -0.001430479 0.000732596 -0.006292430 0.003948147 -0.002211651 0.002620974 0.014798019 -0.008198053 0.006480693 0.004511392 0.015042457 -0.012234875 -0.001930084 -0.018116751 -0.018391677 -0.027888383 -0.015751526 -0.056692789 0.052293753 0.002055380 -0.012609375 0.018018332 0.009160295 0.003701771 -0.002678525 0.002936660 -0.004040543 -0.006190597 -0.003374043 -0.001766899 -0.000342363 -0.005060307 0.002485262 0.000068614 -0.002790249 -0.000965561 -0.001751813 0.000087596 -0.002994630 -0.000446322 -0.004557566 0.002157700 0.003102986 0.005377220 -0.006614849 -0.000211407 -0.004462851 0.002784650 0.001946601 -0.000879696 0.004503627 0.004407189 0.003317168 -0.000886974 0.003115263 0.001851825 0.002844985 -0.000108339 0.003471765 0.089914835 0.024472026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1243.61066216123 -1243.61070835880 -0.000046197575 -1243.61070542570 0.000002933098 -1243.61070861307 -0.000003187366 -1243.61070894435 -0.000000331283 -1243.61070909770 -0.000000153344 -1243.61070912859 -0.000000030889 -1243.61070912987 -0.000000001286 -1243.61070913020 -0.000000000324 -1243.61070913023 -0.000000000030 -1243.61070913 10 1.238288974834e+03 -7.276645942561e+03 2.607887817424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.853655 -18.850285 -18.836135 -18.834612 -18.730360 -14.258993 -14.246255 -14.101920 -14.088359 -14.016364 -14.004725 -10.028606 -10.023564 -10.016459 -10.011546 -10.006147 -9.999952 -9.998429 -9.992133 -9.988803 -9.983915 -9.983317 -9.970455 -9.949095 -9.932397 -1.158557 -1.145882 -1.003506 -0.990463 -0.984792 -0.941181 -0.925186 -0.880533 -0.858072 -0.830027 -0.807860 -0.802148 -0.749186 -0.727688 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185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13256 0.85912 0.98040 0.85886 1.06930 1.06651 1.22605 0.27092 0.31765 0.41341 1.13278 0.85880 0.99383 0.93230 1.03382 1.35754 0.88897 0.35819 0.43803 0.18671 1.13275 0.85886 0.98727 0.94081 1.13459 1.01536 1.13699 0.33443 0.33485 0.34079 1.13278 0.85879 0.99423 0.93462 1.02623 0.96784 1.28727 0.35320 0.22362 0.39047 1.13279 0.85877 0.99579 0.93228 0.89554 1.05215 1.33135 0.19353 0.34441 0.42175 1.15921 0.83098 0.82964 0.69200 1.01715 1.04513 1.02178 0.16602 0.21689 0.18192 1.15911 0.83113 0.82746 0.72653 1.02628 1.08213 1.02225 0.21421 0.30618 0.17157 1.15988 0.83018 0.89687 0.77865 1.08027 0.91392 0.89471 0.26876 0.12270 0.07255 1.15967 0.83048 0.89320 0.65553 0.96667 0.97742 0.96359 0.31683 0.13254 0.09582 1.15966 0.83049 0.89147 0.66637 0.94764 0.96387 0.99483 0.09063 0.26842 0.18322 1.15982 0.83028 0.89356 0.73528 0.90336 0.97986 1.02821 -0.04626 0.24493 0.26926 1.17430 0.81425 0.73172 0.66477 0.86735 0.85278 0.91859 0.13317 0.12485 0.15213 1.17424 0.81416 0.72184 0.69311 0.88677 0.90257 0.89602 0.13975 0.16555 0.15539 1.17438 0.81395 0.75578 0.40540 0.82217 0.89110 0.87789 0.03181 -0.16524 -0.22002 1.17424 0.81415 0.76179 0.19760 0.90445 0.87167 0.82428 0.03992 0.07494 0.00089 1.17434 0.81387 0.75029 0.60018 0.80846 0.91524 0.90529 0.21428 0.19378 0.20154 1.17438 0.81388 0.75551 0.61411 0.81464 0.88211 0.91789 0.21472 0.20482 0.20696 1.17443 0.81381 0.76013 0.43829 0.80813 0.89747 0.85619 0.08275 -0.01732 0.00127 1.17427 0.81403 0.75511 0.43092 0.84980 0.89299 0.87566 0.14036 0.09840 0.08961 1.17438 0.81383 0.76136 0.42716 0.88260 0.81787 0.86806 0.06353 -0.02387 -0.08598 1.17435 0.81383 0.75927 0.42111 0.85888 0.93519 0.78404 0.12742 -0.13857 -0.01719 1.17439 0.81422 0.77704 0.43022 0.78749 0.87891 0.91118 0.12702 0.18361 0.15915 1.17414 0.81429 0.72205 0.73849 0.91752 0.88711 0.94623 0.19314 0.14626 0.22367 1.17451 0.81404 0.78888 0.27684 0.83383 0.82734 0.83520 0.06457 0.16384 0.18952 1.17447 0.81426 0.78284 0.43197 0.91828 0.79118 0.84886 0.14455 0.17994 0.15415 0.51453 0.25248 0.51134 0.23480 0.51142 0.24153 0.50666 0.24805 0.51109 0.20112 0.50516 0.19826 0.51121 0.21893 0.47963 0.17115 0.50262 0.24209 0.50643 0.22645 0.50048 0.22318 0.51007 0.23927 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 31 32 33 34 35 36 37 O O O O O N N N N 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 H H -0.194771 -0.180988 -0.216692 -0.169027 -0.158362 -0.160728 -0.366857 -0.018490 0.008260 0.003403 0.001715 -0.433920 -0.549401 0.612781 0.336069 -0.577277 -0.599022 0.184859 -0.121169 0.301061 0.281665 -0.243226 -0.762905 0.031442 -0.240495 0.232990 0.253860 0.247052 0.245290 0.287787 0.296580 0.269859 0.349228 0.255295 0.267128 0.276343 0.250663 0.00000 -2.96295338e+00 3.73895133e+00 1.73960701e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5311 9.5035 4.4216 12.9067 -189.5283 -138.2956 -161.0917 18.6655 15.7277 7.8680 -26.5565 24.6763 1.8802 18.6655 15.7277 7.8680 -188.5788 65.2007 33.7950 -3.3259 44.6681 97.8984 8.5002 54.4466 10.4342 -40.5964 -6454.6914 -2212.2941 -3220.6053 -112.7449 615.6773 -423.7789 268.7133 652.6271 238.8915 -1297.3465 -1621.2309 -960.1891 -16.0885 296.0247 -75.5640 0 -1243.6107091 9.585E-9 3.319E-5 -19.7440742,18.3462123,1.3978619,13.8773329,11.6931541,5.8496804 C01 [X(C14H12N6O5)] -2.9629534 3.7389513 1.739607 @ -0.000023847 0.000008295 0.000011822 0.000001463 0.000016731 -0.000010900 0.000051724 0.000052431 -0.000100664 -0.000015138 -0.000043304 -0.000010654 0.000084083 0.000041400 -0.000026927 -0.000035760 -0.000005761 0.000026536 0.000009599 0.000039262 0.000017629 -0.000020111 -0.000009490 0.000008159 0.000017212 0.000016043 0.000021297 -0.000170772 -0.000091159 0.000032023 -0.000011847 0.000051953 0.000028128 0.000017049 0.000012766 -0.000009039 -0.000008298 0.000020403 -0.000007579 0.000014629 -0.000023383 0.000017583 0.000002975 0.000005679 -0.000018162 -0.000018278 0.000010301 -0.000013026 -0.000022313 -0.000039189 0.000024272 -0.000026464 -0.000008533 -0.000007962 0.000053335 0.000009640 0.000029207 -0.000019693 0.000078771 -0.000067658 0.000063521 -0.000028400 0.000071256 0.000026622 -0.000023696 -0.000023241 0.000012992 -0.000029409 -0.000001742 0.000011143 -0.000003465 -0.000003881 0.000052776 -0.000081187 -0.000003069 -0.000006107 -0.000006753 0.000008375 -0.000005690 0.000014942 -0.000007877 -0.000013746 0.000007450 -0.000004765 -0.000010159 0.000004756 -0.000005753 -0.000005845 -0.000013605 0.000006896 0.000000844 0.000005916 0.000002445 -0.000015715 0.000005130 0.000000992 -0.000013875 -0.000011790 0.000010543 0.000007051 0.000005721 0.000009553 0.000009443 0.000000125 -0.000002922 0.000000912 0.000003782 -0.000000134 0.000006283 0.000007625 -0.000000761 332.1869999999998 AuxInfo=1/0/N:23,13,12,16,17,25,22,18,14,21,20,19,15,24,7,11,8,6,10,9,1,3,5,2,4/E:(4,5)(10,11)(19,20)(22,23,24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,21.1,22.1,23.1,24.1,25.1/rA:37O1O1O1O1O1NNN2NNN2CCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5;;s6;s12;s13;s6s7;s14;s14;;s8s15;s9s17s18;s10s16s18;s6s8;s18;s1s11s19;s7s11;s12;s12;s13;s13;s16;s17;s22;s7;s23;s23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000264782 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H12N6O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.1869999999998 0 1 AuxInfo=1/0/N:23,13,12,16,17,25,22,18,14,21,20,19,15,24,7,11,8,6,10,9,1,3,5,2,4/E:(4,5)(10,11)(19,20)(22,23,24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,21.1,22.1,23.1,24.1,25.1/rA:37O1O1O1O1O1NNN2NNN2CCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5;;s6;s12;s13;s6s7;s14;s14;;s8s15;s9s17s18;s10s16s18;s6s8;s18;s1s11s19;s7s11;s12;s12;s13;s13;s16;s17;s22;s7;s23;s23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32655.inp" -scrdir="/scratch/" chk=000264782-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 000264782 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 16 16 16 16 16 14 14 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 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 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 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| 0.000188 0.000072 0.048400 0.014316 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.099630e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2186.8584571319 274 648 274 89 89 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 37 37 37 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 0 0 0 0 0 0 0 332.1869999999998 AuxInfo=1/0/N:23,13,12,16,17,25,22,18,14,21,20,19,15,24,7,11,8,6,10,9,1,3,5,2,4/E:(4,5)(10,11)(19,20)(22,23,24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,21.1,22.1,23.1,24.1,25.1/rA:37O1O1O1O1O1NNN2NNN2CCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5;;s6;s12;s13;s6s7;s14;s14;;s8s15;s9s17s18;s10s16s18;s6s8;s18;s1s11s19;s7s11;s12;s12;s13;s13;s16;s17;s22;s7;s23;s23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.373522 0.000000 7.021139 7.025446 0.000000 7.746189 2.278695 6.328336 0.000000 8.625236 6.569731 2.280777 5.639868 0.000000 4.689698 6.393595 4.989211 6.801176 6.691134 0.000000 4.164464 6.847689 3.152133 6.430602 5.107648 2.531512 0.000000 3.099157 7.098838 6.634778 7.326035 8.304258 2.295777 3.622863 0.000000 7.703591 1.290631 6.017451 1.287267 5.512131 6.023510 6.023707 6.777198 0.000000 7.558174 6.112978 1.304546 5.374857 1.282175 5.418644 3.883364 7.067208 5.084481 0.000000 2.362637 7.880598 4.857013 7.002154 6.548217 4.165053 2.424684 3.817246 6.969086 5.527915 0.000000 6.137755 6.376775 4.825576 7.058546 6.395743 1.473525 3.252564 3.699145 6.110021 5.170046 5.345871 0.000000 6.938560 5.111976 5.005598 6.108617 6.054086 2.538058 4.068907 4.512797 5.012287 4.949576 6.150862 1.555455 0.000000 6.788654 4.133020 4.080463 4.792760 4.784346 3.105361 3.710923 4.918962 3.768667 3.744342 5.717855 2.570825 1.520070 0.000000 3.688759 6.595418 4.356529 6.523048 6.172771 1.395763 1.385696 2.306681 5.980183 4.912996 2.788260 2.599840 3.535910 3.557736 0.000000 6.932937 4.929100 2.736243 5.061702 3.521066 3.585630 3.265447 5.516990 4.263243 2.421812 5.414045 3.058682 2.541519 1.407626 3.646078 0.000000 6.919076 2.742255 4.866650 3.570433 5.118230 3.941067 4.482943 5.252142 2.448876 4.258234 6.073654 3.740554 2.567168 1.410087 4.255235 2.405620 0.000000 7.306832 3.635631 3.584363 2.914333 3.030010 5.306070 4.517258 6.597759 2.543698 2.552944 5.851315 5.228956 4.451231 2.932356 5.002103 2.502526 2.510462 0.000000 2.432021 7.024594 5.542181 6.864884 7.279156 2.258503 2.447321 1.408222 6.457221 6.064995 2.451850 3.707954 4.581536 4.642956 1.413569 4.905579 5.048116 5.871448 0.000000 7.166906 2.375342 4.651334 2.397789 4.401465 4.933606 4.811372 6.070824 1.494481 3.783785 6.126532 4.882380 3.859520 2.450802 4.894108 2.772530 1.412079 1.428188 5.624518 0.000000 7.149994 4.721659 2.363700 4.298495 2.408527 4.640593 3.692394 6.275497 3.782293 1.486669 5.450738 4.379744 3.843262 2.452762 4.357194 1.409674 2.781403 1.425348 5.471956 2.378409 0.000000 4.343964 6.716120 6.326700 7.264836 7.967520 1.418226 3.604244 1.335332 6.510575 6.708434 4.571825 2.564167 3.391198 4.101632 2.234940 4.837207 4.625112 6.271996 2.180350 5.671885 5.825708 0.000000 7.948118 4.243460 4.186501 2.772880 2.983120 6.646125 5.498647 7.730371 3.034192 3.060838 6.418976 6.682112 5.964039 4.445998 6.146619 3.899764 3.906064 1.514250 6.883897 2.592661 2.590100 7.572028 0.000000 1.256355 7.701982 5.825181 7.127194 7.511559 3.661582 2.909409 2.601780 6.978887 6.399712 1.460352 5.056497 5.888076 5.702440 2.514000 5.750759 5.974035 6.314071 1.472263 6.258392 6.018404 3.624003 7.056434 0.000000 3.551648 7.490294 3.579912 6.676846 5.411155 3.725709 1.408695 4.137454 6.533764 4.347901 1.312187 4.632591 5.408567 4.891230 2.366628 4.359755 5.433346 5.033842 2.745951 5.483463 4.406660 4.522388 5.688870 2.422498 0.000000 6.428284 6.919306 4.087459 7.384924 5.814090 2.107178 2.965986 4.368523 6.504488 4.603045 5.269050 1.105078 2.208417 2.848760 2.772104 2.805890 4.187180 5.189927 4.074774 5.140143 4.100247 3.401193 6.578540 5.257806 4.356713 0.000000 6.676252 7.142715 5.802624 8.017483 7.407260 2.093527 4.159259 3.977584 7.013443 6.199413 6.120744 1.104584 2.179310 3.504576 3.371089 4.078069 4.614679 6.283700 4.276788 5.852820 5.437830 2.716866 7.754891 5.685079 5.500682 1.767943 0.000000 6.955463 4.818173 5.967915 6.089808 6.926246 2.792785 4.706885 4.315354 4.947886 5.842835 6.525901 2.182133 1.104399 2.161921 3.913332 3.442324 2.658130 4.945514 4.678693 4.062656 4.607178 3.176571 6.432053 6.037675 5.970662 3.107379 2.503689 0.000000 7.989796 5.620864 5.356252 6.775104 6.266090 3.454185 4.889107 5.510496 5.618030 5.262964 7.105133 2.161933 1.108534 2.168797 4.485874 2.932394 3.226434 4.966842 5.601888 4.458307 4.260551 4.311906 6.465286 6.913892 6.265263 2.522327 2.442589 1.775199 0.000000 7.185388 5.996614 2.442613 6.135010 3.669390 3.607589 3.194816 5.728828 5.357208 2.552419 5.536022 2.870553 2.764369 2.181336 3.703742 1.094716 3.412068 3.466765 5.083937 3.865816 2.154277 4.980083 4.744279 5.951179 4.370365 2.248398 3.791324 3.824477 2.933865 0.000000 7.131857 2.387004 5.928048 3.786555 6.195571 4.208056 5.200764 5.235388 2.588118 5.351579 6.632472 4.069708 2.809829 2.186074 4.712852 3.413191 1.093904 3.474686 5.304263 2.158047 3.874291 4.582319 4.750148 6.308191 6.149528 4.738640 4.770818 2.449293 3.458066 4.343496 0.000000 5.258176 6.931656 7.153605 7.784227 8.716644 2.191848 4.608441 2.159338 6.921218 7.470709 5.655239 2.842331 3.487210 4.480451 3.271855 5.400566 4.967585 6.910239 3.241268 6.160573 6.495853 1.088455 8.273574 4.652832 5.595621 3.820295 2.628716 3.023543 4.258758 5.535648 4.731749 0.000000 5.181103 6.775170 2.258102 6.397286 4.306734 2.915652 1.026072 4.460323 5.928149 3.063823 3.308825 3.161479 3.833895 3.356591 2.154201 2.589687 4.296202 4.102579 3.404621 4.578917 3.036425 4.200480 5.118952 3.928323 2.096754 2.608014 4.124674 4.659563 4.488924 2.332350 5.149655 5.101874 0.000000 8.809121 3.898434 5.180072 2.478776 3.737754 7.412994 6.494736 8.477290 2.834443 3.976908 7.421555 7.373659 6.470732 4.964835 7.034529 4.601821 4.214703 2.169985 7.740625 2.837925 3.393108 8.271050 1.103090 7.966451 6.739766 7.347960 8.409529 6.838402 6.896873 5.499950 4.908750 8.886817 6.116301 0.000000 8.419611 5.269749 3.791204 3.853217 2.171194 7.100817 5.682603 8.322952 4.096169 2.640006 6.654912 7.057422 6.453362 4.961548 6.530089 4.130615 4.678662 2.172598 7.366197 3.486040 2.726087 8.149693 1.096850 7.474729 5.806100 6.784012 8.134235 7.061569 6.863421 4.779430 5.615776 8.894611 5.173650 1.785197 0.000000 7.342200 4.447055 4.566114 2.553250 3.686950 6.711866 5.430333 7.484824 3.168479 3.645114 5.930216 6.983843 6.394583 4.914937 6.052083 4.464367 4.285318 2.158844 6.587828 2.979882 3.224863 7.516003 1.103685 6.567808 5.387918 6.942642 8.070715 6.778582 7.039969 5.320137 5.037553 8.284083 5.236222 1.758588 1.799597 0.000000 4.449955 7.910946 3.085047 6.894600 4.855017 4.616780 2.107593 5.228337 6.851595 3.944553 2.090197 5.318467 6.017024 5.345694 3.331325 4.550143 5.906606 5.051595 3.841897 5.766587 4.358076 5.543201 5.500727 3.423274 1.097224 4.863463 6.223355 6.694432 6.775987 4.481233 6.740292 6.599473 2.339994 6.593615 5.419814 5.227038 0.000000 C14H12N6O5 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 0 0 0 0 0 0 0 332.1869999999998 AuxInfo=1/0/N:23,13,12,16,17,25,22,18,14,21,20,19,15,24,7,11,8,6,10,9,1,3,5,2,4/E:(4,5)(10,11)(19,20)(22,23,24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,21.1,22.1,23.1,24.1,25.1/rA:37O1O1O1O1O1NNN2NNN2CCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5;;s6;s12;s13;s6s7;s14;s14;;s8s15;s9s17s18;s10s16s18;s6s8;s18;s1s11s19;s7s11;s12;s12;s13;s13;s16;s17;s22;s7;s23;s23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2807459 0.1619003 0.1474817 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= 15225 NPrTT= 79962 LenC2= 13198 LenP2D= 42067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.97D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 262 262 262 263 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1242.88386475713 -1242.41535058072 0.468514176408 -1240.30020906069 2.115141520031 -1240.35931849791 -0.059109437226 -1241.24749881080 -0.888180312888 -1243.46512016159 -2.217621350790 -1243.43048770247 0.034632459116 -1242.00347780990 1.427009892572 -1242.00351836239 -0.000040552487 -1238.89861190675 3.104906455642 -1239.95256881317 -1.053956906427 -1217.74749273770 22.205076075472 -1240.74147006587 -22.993977328169 -1237.59572167534 3.145748390532 -1243.17922481796 -5.583503142623 -1242.81677711440 0.362447703559 -1243.39329765636 -0.576520541963 -1243.55706478657 -0.163767130208 -1243.50934977305 0.047715013526 -1241.91203370234 1.597316070706 -1243.56213823141 -1.650104529072 -1243.60990755689 -0.047769325479 -1243.61055126027 -0.000643703384 -1243.61080324402 -0.000251983742 -1243.61081574328 -0.000012499264 -1243.61082241708 -0.000006673803 -1243.61082586939 -0.000003452305 -1243.61082703325 -0.000001163866 -1243.61082748689 -0.000000453635 -1243.61082765773 -0.000000170836 -1243.61082770527 -0.000000047541 -1243.61082771592 -0.000000010652 -1243.61082771761 -0.000000001688 -1243.61082771815 -0.000000000543 -1243.61082771820 -0.000000000051 -1243.61082771822 -0.000000000023 -1243.61082772 36 1.238288374446e+03 -7.276644987160e+03 2.607887327864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367538. IVT= 247588 IEndB= 247588 NGot= 939524096 MDV= 229554859 LenX= 229554859 LenY= 229479342 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= 37675 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720131099. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 1.65D+04 1.25D+02. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.66D+03 1.05D+01. 111 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 5.66D+00 1.88D-01. 111 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 6.82D-03 7.87D-03. 105 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.40D-06 8.35D-05. 25 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.41D-10 1.35D-06. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 3.42D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.03D-13 Solved reduced A of dimension 577 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.204 33.096 232.801 -33.061 6.983 218.224 959.827 210.264 581.337 -286.545 -47.125 638.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5021.100S Tue Mar 6 00:50:54 2018 -18.85366 -18.85028 -18.83614 -18.83462 -18.73036 -14.25899 -14.24626 -14.10193 -14.08835 -14.01638 -14.00472 -10.02863 -10.02357 -10.01646 -10.01156 -10.00615 -9.99994 -9.99843 -9.99216 -9.98882 -9.98393 -9.98333 -9.97046 -9.94910 -9.93241 -1.15856 -1.14589 -1.00351 -0.99047 -0.98480 -0.94118 -0.92518 -0.88055 -0.85807 -0.83002 -0.80786 -0.80215 -0.74919 -0.72769 -0.72032 -0.68950 -0.67289 -0.64532 -0.62099 -0.61508 -0.59009 -0.58591 -0.57642 -0.53951 -0.53378 -0.52502 -0.51389 -0.50954 -0.50529 -0.49926 -0.49726 -0.49411 -0.48254 -0.47300 -0.46555 -0.44850 -0.44402 -0.42842 -0.42579 -0.42051 -0.41925 -0.41470 -0.40708 -0.39155 -0.38374 -0.37899 -0.37619 -0.36604 -0.34655 -0.34257 -0.32154 -0.31754 -0.30443 -0.30087 -0.29293 -0.28833 -0.28173 -0.27383 -0.26901 -0.26544 -0.23957 -0.22622 -0.21087 -0.19264 -0.18428 -0.17076 -0.10614 -0.10322 -0.07721 -0.05187 -0.03401 -0.00826 0.01143 0.01843 0.02994 0.04409 0.04888 0.05234 0.06170 0.06819 0.07662 0.07906 0.08537 0.09775 0.10354 0.10707 0.11140 0.11879 0.12232 0.12631 0.13062 0.13986 0.14309 0.14990 0.15512 0.16504 0.16712 0.17300 0.17879 0.18456 0.19190 0.19751 0.20855 0.21081 0.22020 0.22373 0.22994 0.23999 0.24264 0.24606 0.25494 0.25666 0.26671 0.27001 0.27752 0.28036 0.28651 0.28900 0.29763 0.29887 0.30738 0.30980 0.31544 0.32476 0.33158 0.33422 0.33879 0.34470 0.35040 0.36186 0.36918 0.37720 0.38242 0.39301 0.39857 0.40361 0.42011 0.43322 0.43660 0.44056 0.45287 0.46334 0.47857 0.48337 0.49083 0.50348 0.50626 0.50986 0.51868 0.52490 0.52883 0.53493 0.53848 0.55263 0.56064 0.56751 0.57884 0.59053 0.60181 0.60977 0.61167 0.62475 0.63322 0.64177 0.64548 0.66386 0.66930 0.68057 0.69417 0.70867 0.71194 0.72310 0.73576 0.74667 0.75875 0.77123 0.78015 0.78997 0.80138 0.80919 0.81825 0.82360 0.83589 0.84892 0.86121 0.87085 0.88247 0.89117 0.89662 0.91153 0.92292 0.92583 0.94724 0.96530 0.98064 1.00438 1.01496 1.04332 1.05310 1.07674 1.08310 1.09026 1.11386 1.12572 1.14361 1.16380 1.18577 1.20158 1.23397 1.25373 1.27540 1.29223 1.32153 1.34681 1.36295 1.39039 1.40272 1.45122 1.51610 1.52320 1.53255 1.66716 1.69032 1.72252 22.23529 22.32989 22.41853 22.47551 22.47611 22.51330 22.52468 22.55417 22.58679 22.60306 22.62555 22.64093 22.67138 22.73134 31.27346 31.31172 31.43306 31.47216 31.49985 31.53771 41.40410 41.41845 41.48721 41.50828 41.57173 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 31 32 33 34 35 36 37 O O O O O N N N N 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 H H -0.194798 -0.180989 -0.216678 -0.168994 -0.158358 -0.160623 -0.366573 -0.018466 0.008259 0.003458 0.001808 -0.434009 -0.549213 0.612521 0.335789 -0.577183 -0.599155 0.184671 -0.121001 0.301219 0.281610 -0.243274 -0.763012 0.031393 -0.240673 0.233020 0.253832 0.247053 0.245298 0.287853 0.296618 0.269843 0.349201 0.255354 0.267172 0.276402 0.250624 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 21 22 23 24 25 O O O O O N N N N N N C C C C C C C C C C C C C C -0.194798 -0.180989 -0.216678 -0.168994 -0.158358 -0.160623 -0.017372 -0.018466 0.008259 0.003458 0.001808 0.052844 -0.056861 0.612521 0.335789 -0.289331 -0.302537 0.184671 -0.121001 0.301219 0.281610 0.026569 0.035916 0.031393 0.009951 0.00000 2.28526285e+00 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