Gaussian 09 GINC-KIMIK2121 CBGUSER 000146577 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.2137999999998 0 1 AuxInfo=1/0/N:18,17,15,20,21,19,16,11,13,12,14,10,9,7,8,6,3,2,4,5,1/E:(19,20)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,19.1,20.1/rA:32SOOO1O1NN2NN2N2C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:s1;;s1;s1;;;s1;;;s6;s7s11;s9s12;s6s7s8;s11;s10s13;s15s16;s6;s9;s10s19;s3s19;s15;s17;s18;s18;s18;s8;s20;s21;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19627.inp" -scrdir="/scratch/" chk=000146577.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146577 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 32 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 17 18 18 18 19 19 20 21 21 2 4 5 8 31 21 32 11 14 18 12 14 14 27 13 19 16 20 12 15 13 16 17 22 17 23 24 25 26 20 21 28 29 30 1.6314 1.4512 1.4515 1.7391 0.986 1.4233 0.9725 1.3709 1.3669 1.4449 1.3775 1.3141 1.456 1.0276 1.3509 1.3444 1.3448 1.3501 1.3905 1.3926 1.408 1.4054 1.4019 1.084 1.3945 1.0893 1.093 1.0919 1.0928 1.375 1.4888 1.0838 1.0952 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 21 11 11 14 12 1 1 14 13 16 6 6 12 7 7 11 9 9 12 6 6 7 11 11 17 10 10 13 15 15 16 6 6 6 24 24 25 9 9 20 10 10 19 3 3 3 19 19 29 1 1 1 1 1 1 2 3 6 6 6 7 8 8 8 9 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 4 5 8 5 8 8 31 32 14 18 18 14 14 27 27 19 20 12 15 15 11 13 13 12 16 16 7 8 8 17 22 22 13 17 17 16 23 23 24 25 26 25 26 26 20 21 21 19 28 28 19 29 30 29 30 30 107.2054 107.3291 103.7173 120.3544 108.7709 108.223 115.295 107.0127 107.7383 126.1841 126.0776 105.1022 113.876 117.4583 115.2388 115.9746 117.646 104.5544 132.3707 123.0749 110.6816 130.6568 118.6616 116.7958 123.0814 120.1228 111.9236 124.8079 123.2686 116.7716 122.4273 120.8009 119.3402 121.8404 118.8194 122.5497 118.1598 119.2904 109.0335 110.0487 108.0743 108.7978 110.5513 110.3214 121.7559 117.6641 120.58 122.2019 115.339 122.459 109.4941 108.4734 109.072 110.2987 111.361 108.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 8 2 2 4 4 5 5 32 32 32 14 14 18 18 11 11 18 18 11 11 11 14 14 14 14 14 12 12 1 1 27 27 19 19 13 13 20 20 16 16 6 6 15 15 6 6 12 12 7 7 11 11 9 9 12 12 11 11 22 22 10 10 13 13 9 9 21 21 9 9 9 20 20 20 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 19 2 2 2 8 8 8 8 8 8 21 21 21 11 11 11 11 14 14 14 14 18 18 18 18 18 18 12 12 14 14 14 14 14 14 13 13 19 19 16 16 20 20 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 31 31 31 14 27 14 27 14 27 19 29 30 12 15 12 15 7 8 7 8 24 25 26 24 25 26 11 13 6 8 6 7 6 7 12 16 20 21 13 17 19 28 7 13 7 13 17 22 17 22 9 16 9 16 10 17 10 17 16 23 16 23 15 23 15 23 10 28 10 28 3 29 30 3 29 30 172.2787 -57.1198 57.2968 168.7596 -52.1707 54.8971 -166.0333 -77.4647 61.605 179.5472 59.1316 -58.3645 0.0041 -179.9734 179.9842 0.0068 0.0123 179.9857 -179.9679 0.0055 -140.1948 -20.9365 99.5926 39.7818 159.0401 -80.4308 0.0256 179.9508 -0.023 -179.9969 160.8509 -19.1786 20.8435 -159.186 179.9686 -0.0399 0.0269 -179.9945 -0.0034 179.999 -0.009 -179.9127 -0.0184 -179.9537 179.9618 0.0264 179.9724 -0.1958 -0.0016 179.8302 0.0371 -179.9547 179.9574 -0.0344 0.0292 -179.9731 -179.9796 0.0181 -0.0158 179.9564 -179.8506 0.1217 -179.9948 0.0333 0.0076 -179.9644 -0.0032 179.8937 -179.9812 -0.0843 -89.9824 29.3142 149.3106 89.9965 -150.7069 -30.7105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 192 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 32 32 32 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= 11628 NPrTT= 59813 LenC2= 9874 LenP2D= 31471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.63D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00223 0.00439 0.00581 0.00986 0.01072 0.01802 0.01981 0.02050 0.02083 0.02108 0.02119 0.02133 0.02142 0.02162 0.02203 0.02322 0.02397 0.02528 0.02655 0.02990 0.03822 0.04312 0.06332 0.06784 0.07063 0.07581 0.07796 0.07882 0.09909 0.11551 0.12859 0.13912 0.14217 0.15826 0.15982 0.16004 0.16025 0.16450 0.16521 0.16826 0.16973 0.18535 0.20902 0.21634 0.22528 0.22691 0.23369 0.23902 0.24451 0.24824 0.25051 0.25100 0.25317 0.25622 0.25906 0.27189 0.33863 0.33957 0.34312 0.34523 0.34589 0.34797 0.34935 0.35518 0.35582 0.37037 0.39264 0.39676 0.41280 0.42121 0.43024 0.44317 0.45129 0.45309 0.46144 0.46733 0.47231 0.49079 0.49978 0.51572 0.52157 0.52845 0.54751 0.55683 0.56589 0.59108 0.61935 0.88091 1.40102 RFO step: Lambda=-1.51003184D-06. 1 2 3 0.00217222 0.00000651 0.00000000 0.00000659 0.00000047 0.00000047 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 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 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 3.57124 3.08733 3.08839 4.60901 1.89383 2.76520 1.86722 2.58805 2.70476 2.77600 2.57754 2.64295 2.52879 1.96641 2.59212 2.56649 2.61154 2.56114 2.76225 2.69162 2.73584 2.73489 2.62793 2.06642 2.73892 2.06807 2.07856 2.08503 2.08444 2.70537 2.85731 2.06276 2.09880 2.09878 1.83976 1.82267 1.62474 2.05151 1.73051 2.30772 1.83661 1.91732 1.86866 2.23070 2.18125 1.83060 1.80926 1.73723 1.93658 2.03823 2.03961 1.84796 2.28573 2.14949 1.94112 2.26482 2.07707 2.11977 2.12130 2.04210 1.93577 2.09755 2.24966 2.04693 2.11981 2.11642 2.10722 2.05630 2.11967 2.13093 2.11993 2.03233 1.89217 1.91624 1.91975 1.88315 1.92129 1.93050 2.12873 2.02178 2.13267 2.13127 2.06022 2.09169 1.88730 1.95595 1.95436 1.89268 1.89368 1.87819 -1.93406 0.23865 2.59726 2.02071 -2.26473 0.16795 2.16569 -2.29535 -0.29761 3.10735 1.02220 -1.09040 0.02286 -3.11381 3.08975 -0.04692 -0.00403 -3.12534 -3.07359 0.08828 2.96465 -1.26520 0.86305 -0.26413 1.78920 -2.36574 0.03259 -3.12954 -0.01795 3.10111 -1.32967 1.83627 3.10343 -0.01382 -3.13431 0.00225 -0.00562 3.13503 -0.00227 3.13973 -0.00105 3.14030 -0.03594 3.12370 3.10121 -0.02233 -3.13250 0.01724 0.01475 -3.11870 0.03282 -3.10397 -3.13067 0.01573 0.00175 -3.14026 3.13853 -0.00348 -0.00149 -3.14148 3.13197 -0.00802 3.13723 -0.00589 -0.00396 3.13611 0.00528 -3.13607 -3.13530 0.00653 3.12420 -1.03435 1.00088 -0.01835 2.10629 -2.14166 0.00021 0.00011 0.00038 -0.00009 -0.00001 0.00009 0.00000 0.00019 -0.00001 -0.00010 0.00005 -0.00012 -0.00018 -0.00009 -0.00001 -0.00009 0.00012 -0.00009 -0.00022 -0.00006 -0.00009 -0.00002 0.00006 -0.00002 -0.00007 0.00000 0.00008 -0.00006 0.00001 0.00011 -0.00001 0.00000 0.00001 -0.00006 -0.00015 0.00012 -0.00007 -0.00010 0.00022 -0.00007 0.00012 -0.00002 -0.00005 -0.00005 0.00011 0.00006 0.00018 -0.00034 -0.00003 0.00002 -0.00001 0.00002 -0.00005 0.00003 -0.00002 -0.00006 0.00007 0.00004 0.00002 -0.00005 -0.00001 0.00012 -0.00011 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00006 -0.00004 -0.00004 0.00005 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00008 -0.00006 0.00001 0.00001 -0.00003 0.00003 -0.00007 0.00000 0.00001 0.00001 0.00002 0.00011 -0.00002 -0.00009 -0.00006 -0.00015 0.00009 -0.00001 0.00001 -0.00008 0.00001 0.00002 0.00004 0.00005 0.00001 0.00012 0.00007 -0.00003 0.00005 -0.00009 0.00000 -0.00005 -0.00002 0.00001 0.00001 0.00005 0.00008 0.00004 0.00001 0.00000 -0.00009 -0.00048 -0.00038 -0.00017 -0.00007 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00003 -0.00002 0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00005 -0.00001 0.00127 -0.00079 0.00018 -0.00217 -0.00001 -0.00024 -0.00002 0.00032 -0.00034 -0.00003 0.00029 -0.00034 0.00038 0.00000 0.00011 -0.00010 0.00013 -0.00011 -0.00034 -0.00009 -0.00019 -0.00011 0.00009 -0.00002 -0.00012 -0.00002 0.00005 -0.00010 0.00004 0.00009 0.00000 -0.00001 -0.00010 0.00013 -0.00097 0.00136 0.00129 0.00035 -0.00047 -0.00128 0.00064 0.00011 -0.00010 -0.00034 0.00042 -0.00008 -0.00046 -0.00084 0.00005 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00004 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0.00003 -0.00001 -0.00006 0.00000 -0.00022 0.00001 -0.00005 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00004 -0.00020 -0.00006 0.00009 0.00001 0.00032 -0.00023 -0.00014 -0.00006 -0.00001 0.00007 -0.00007 0.00004 0.00003 -0.00052 -0.00007 0.00000 -0.00001 0.00003 -0.00004 0.00001 -0.00004 -0.00002 0.00005 0.00006 0.00001 -0.00007 -0.00004 0.00002 0.00002 -0.00003 -0.00001 0.00004 0.00000 -0.00003 0.00003 0.00002 0.00010 -0.00012 -0.00004 0.00023 0.00004 -0.00007 -0.00003 -0.00013 0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00002 0.00004 -0.00012 -0.00001 -0.00001 0.00006 0.00005 -0.00063 -0.00074 -0.00097 -0.00072 -0.00097 -0.00057 -0.00081 -0.00081 -0.00106 0.00142 0.00148 0.00151 0.00045 0.00009 0.00034 -0.00003 -0.00023 -0.00013 -0.00012 -0.00002 0.00004 0.00005 0.00007 -0.00010 -0.00008 -0.00006 0.00041 0.00006 -0.00012 -0.00024 -0.00044 -0.00032 0.00016 0.00028 0.00035 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2.06274 2.09871 2.09887 1.83860 1.82398 1.62612 2.05187 1.73036 2.30620 1.83711 1.91737 1.86856 2.23044 2.18160 1.83056 1.80883 1.73587 1.93656 2.03824 2.03962 1.84797 2.28570 2.14951 1.94105 2.26477 2.07719 2.11979 2.12133 2.04205 1.93593 2.09749 2.24955 2.04685 2.11982 2.11648 2.10717 2.05635 2.11967 2.13091 2.11997 2.03230 1.89194 1.91644 1.91976 1.88336 1.92101 1.93059 2.12873 2.02176 2.13270 2.13127 2.06032 2.09160 1.88744 1.95589 1.95436 1.89270 1.89365 1.87812 -1.93910 0.23411 2.59209 2.01893 -2.26713 0.16711 2.16424 -2.29456 -0.29743 3.11512 1.02988 -1.08258 0.02331 -3.11346 3.08999 -0.04678 -0.00412 -3.12511 -3.07346 0.08874 2.96683 -1.26279 0.86571 -0.26221 1.79135 -2.36333 0.03320 -3.12913 -0.01828 3.10043 -1.33165 1.83467 3.10320 -0.01366 -3.13410 0.00230 -0.00502 3.13590 -0.00189 3.13985 -0.00079 3.14108 -0.03662 3.12320 3.10062 -0.02274 -3.13233 0.01747 0.01480 -3.11859 0.03346 -3.10317 -3.13024 0.01632 0.00119 -3.14055 3.13782 -0.00393 -0.00139 -3.14130 3.13202 -0.00790 3.13759 -0.00561 -0.00386 3.13613 0.00449 -3.13739 -3.13639 0.00492 3.12784 -1.03069 1.00446 -0.01443 2.11023 -2.13781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000483 0.000091 0.009267 0.002172 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.226004e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 17 18 18 18 19 19 20 21 21 2 4 5 8 31 21 32 11 14 18 12 14 14 27 13 19 16 20 12 15 13 16 17 22 17 23 24 25 26 20 21 28 29 30 1.8898 1.6337 1.6343 2.439 1.0022 1.4633 0.9881 1.3695 1.4313 1.469 1.364 1.3986 1.3382 1.0406 1.3717 1.3581 1.382 1.3553 1.4617 1.4243 1.4477 1.4472 1.3906 1.0935 1.4494 1.0944 1.0999 1.1033 1.103 1.4316 1.512 1.0916 1.1106 1.1106 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 2 4 4 5 1 21 11 11 14 12 1 1 14 13 16 6 6 12 7 7 11 9 9 12 6 6 7 11 11 17 10 10 13 15 15 16 6 6 6 24 24 25 9 9 20 10 10 19 3 3 3 19 19 29 1 1 1 1 1 1 2 3 6 6 6 7 8 8 8 9 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 4 5 8 5 8 8 31 32 14 18 18 14 14 27 27 19 20 12 15 15 11 13 13 12 16 16 7 8 8 17 22 22 13 17 17 16 23 23 24 25 26 25 26 26 20 21 21 19 28 28 19 29 30 29 30 30 105.4105 104.4316 93.0906 117.5427 99.1508 132.2224 105.2298 109.8546 107.0664 127.8099 124.9762 104.8855 103.6628 99.536 110.9578 116.782 116.861 105.8801 130.9629 123.1565 111.2177 129.7648 119.0076 121.454 121.5415 117.004 110.9112 120.1805 128.8961 117.2803 121.4563 121.2617 120.7347 117.8171 121.4482 122.0933 121.4629 116.4438 108.4135 109.7926 109.9938 107.8965 110.0818 110.6094 121.9673 115.8396 122.193 122.1127 118.0421 119.8452 108.1344 112.0675 111.9768 108.4423 108.5001 107.6125 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 4 5 8 2 2 4 4 5 5 32 32 32 14 14 18 18 11 11 18 18 11 11 11 14 14 14 14 14 12 12 1 1 27 27 19 19 13 13 20 20 16 16 6 6 15 15 6 6 12 12 7 7 11 11 9 9 12 12 11 11 22 22 10 10 13 13 9 9 21 21 9 9 9 20 20 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 2 2 2 8 8 8 8 8 8 21 21 21 11 11 11 11 14 14 14 14 18 18 18 18 18 18 12 12 14 14 14 14 14 14 13 13 19 19 16 16 20 20 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 31 31 31 14 27 14 27 14 27 19 29 30 12 15 12 15 7 8 7 8 24 25 26 24 25 26 11 13 6 8 6 7 6 7 12 16 20 21 13 17 19 28 7 13 7 13 17 22 17 22 9 16 9 16 10 17 10 17 16 23 16 23 15 23 15 23 10 28 10 28 3 29 30 3 29 -110.8133 13.6736 148.8118 115.7783 -129.7596 9.6226 124.0847 -131.514 -17.052 178.0378 58.5675 -62.4753 1.3099 -178.4081 177.0294 -2.6885 -0.2308 -179.0686 -176.1038 5.0583 169.862 -72.4909 49.4489 -15.1336 102.5135 -135.5467 1.8675 -179.3095 -1.0287 177.6805 -76.1844 105.2105 177.8132 -0.7919 -179.583 0.129 -0.322 179.6237 -0.1299 179.8932 -0.0603 179.9261 -2.0594 178.9751 177.6862 -1.2793 -179.4791 0.9877 0.8449 -178.6883 1.8803 -177.8442 -179.3743 0.9012 0.1003 -179.9236 179.8245 -0.1994 -0.0856 -179.9936 179.4485 -0.4594 179.7501 -0.3376 -0.2267 179.6857 0.3028 -179.6833 -179.6395 0.3744 179.0033 -59.2641 57.3461 -1.0511 120.6815 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0|-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 0 298.2137999999998 AuxInfo=1/0/N:18,17,15,20,21,19,16,11,13,12,14,10,9,7,8,6,3,2,4,5,1/E:(19,20)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,19.1,20.1/rA:32SOOO1O1NN2NN2N2C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:s1;;s1;s1;;;s1;;;s6;s7s11;s9s12;s6s7s8;s11;s10s13;s15s16;s6;s9;s10s19;s3s19;s15;s17;s18;s18;s18;s8;s20;s21;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631387 0.000000 7.680769 9.029321 0.000000 1.451217 2.483557 6.551460 0.000000 1.451550 2.485782 8.053528 2.518346 0.000000 3.975531 5.149066 7.472847 4.422697 4.385722 0.000000 2.955419 4.467707 5.681337 2.789344 3.447838 2.221819 0.000000 1.739084 2.651674 7.923698 2.598975 2.590412 2.502056 2.438454 0.000000 5.460339 7.012107 3.148642 4.769564 5.685676 4.525899 2.918925 5.345837 0.000000 7.786027 9.347586 4.403918 7.329851 7.928428 5.463398 4.898806 7.208427 2.802033 0.000000 4.824778 6.184668 6.597388 4.976994 5.140150 1.370900 2.276823 3.619069 3.617834 4.125031 0.000000 4.303429 5.808600 5.362300 4.134232 4.636020 2.184234 1.377508 3.549398 2.349973 3.659431 1.390486 0.000000 5.420622 6.973948 4.316627 5.010184 5.661159 3.517880 2.531271 4.894339 1.350900 2.374033 2.407075 1.408007 0.000000 2.682192 3.974456 6.959829 3.061184 3.258552 1.366851 1.314118 1.456005 4.164132 5.788831 2.211207 2.137218 3.523645 0.000000 6.209647 7.555827 7.003831 6.347629 6.448306 2.528219 3.603329 4.956075 4.176062 3.683886 1.392598 2.446689 2.826637 3.586430 0.000000 6.693202 8.229675 4.859241 6.375868 6.879826 4.123002 3.765019 5.967124 2.423369 1.344846 2.780251 2.437999 1.405413 4.525296 2.452219 0.000000 6.996713 8.452756 6.209786 6.913786 7.187945 3.717257 4.145943 5.963919 3.669310 2.394125 2.379775 2.784233 2.410220 4.520136 1.401882 1.394465 0.000000 4.719850 5.572959 8.884520 5.428661 5.096049 1.444942 3.610097 3.049001 5.946133 6.594569 2.511208 3.596258 4.864972 2.506440 3.165457 5.255025 4.541940 0.000000 6.751888 8.295716 2.378283 5.985231 6.914070 5.744612 4.261070 6.690155 1.344366 2.385782 4.692355 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2.102221 6.058961 5.270598 3.825312 7.440363 5.775755 3.322358 4.524399 8.603453 2.190077 1.091563 2.800264 6.690676 4.617763 9.426206 8.846945 8.693491 8.827171 0.000000 8.575343 10.191101 2.143794 7.985619 9.248250 7.250854 5.294024 7.631591 2.704880 4.439851 6.383075 5.041328 3.993628 6.679080 6.863853 4.717835 6.136533 8.697380 2.140616 3.282824 1.110639 7.942908 6.774951 9.214071 8.975074 9.165715 7.349865 3.558702 0.000000 9.018182 10.468065 2.142672 8.581747 9.853969 7.236290 5.292202 7.610824 2.692198 4.452198 6.375957 5.033798 3.988860 6.667441 6.865710 4.723703 6.144129 8.694054 2.141357 3.295160 1.110627 7.948414 6.788503 9.166401 9.172572 9.016800 7.323799 3.575333 1.792617 0.000000 2.360253 1.002171 12.499598 3.345400 2.649811 4.984827 6.070873 4.014343 8.940162 10.190860 6.218798 6.776789 8.152743 4.857663 7.139774 8.853471 8.390548 4.292226 10.224420 10.791069 11.187236 7.036887 9.213293 3.579751 3.981610 5.167035 4.509658 11.858805 10.905532 11.267532 0.000000 10.874844 12.405903 0.988088 10.213063 11.631466 9.135033 7.346551 9.755502 4.423116 5.076990 8.100936 6.875144 5.593988 8.725548 8.300386 5.875692 7.294266 10.565202 3.278449 3.723208 2.024752 9.343739 7.665680 11.165866 10.895477 10.861744 9.518994 3.293227 2.415920 2.437985 13.171215 0.000000 0.6139233 0.1291052 0.1146429 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= 230 230 230 230 230 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 59813 LenC2= 9587 LenP2D= 30556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.98D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1396.19611483908 -1395.37926792685 0.816846912236 -1396.41282209814 -1.033554171290 -1396.74839634771 -0.335574249575 -1396.78613415499 -0.037737807276 -1396.86112922522 -0.074995070237 -1396.86397378499 -0.002844559762 -1396.86485335963 -0.000879574641 -1396.86496427244 -0.000110912817 -1396.86497671449 -0.000012442043 -1396.86497888920 -0.000002174714 -1396.86475746482 0.000221424378 -1396.86475750793 -0.000000043104 -1396.86475768512 -0.000000177196 -1396.86475787866 -0.000000193538 -1396.86475790142 -0.000000022756 -1396.86475790248 -0.000000001062 -1396.86475790263 -0.000000000155 -1396.86475790264 -0.000000000010 -1396.86475790264 0.000000000008 -1396.86475790 20 1.394147591876e+03 -6.941801018324e+03 2.320336942486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391074. IVT= 194774 IEndB= 194774 NGot= 2818572288 MDV= 2400179855 LenX= 2400179855 LenY= 2400121814 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.82762554e+00 -2.59527300e+00 5.00894579e-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 31 32 16 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001328762 -0.053298653 -0.039345187 -0.074220467 0.010488994 -0.037784540 0.004801358 -0.005232011 -0.032450300 0.082001978 0.091530045 -0.080639620 -0.004483951 -0.001868111 0.169777846 -0.027936908 -0.027869450 -0.008223945 0.006921860 0.030005696 0.003175579 0.027478938 -0.054867000 -0.012427838 0.003865447 0.020985297 0.001573360 0.037299423 -0.002678829 0.003075708 0.001601201 -0.005199219 0.000311723 0.007358267 0.005536770 0.000476243 -0.026600655 0.027222941 -0.002276767 -0.032022657 0.020950241 -0.003731027 0.020116425 -0.007116171 0.001428739 -0.004248703 0.000518221 -0.000642074 -0.011002892 -0.044106331 -0.001510302 -0.003047525 0.001196076 0.002493880 -0.018665250 0.031985699 0.000069589 0.025618086 -0.038065787 0.001194936 -0.005772667 0.006431081 0.018596268 -0.000605927 -0.007341888 -0.000006262 0.005000542 -0.000334527 0.000398346 -0.006399923 -0.002751289 -0.004665166 0.000952276 -0.005148362 -0.001090138 -0.006843319 -0.008861652 0.005296804 -0.001195089 0.002770545 -0.000262031 0.006917064 0.003970425 0.000475803 -0.009103738 -0.000941507 0.008440736 0.008493589 -0.003759123 0.009874667 -0.008792056 -0.000338351 0.003544122 0.003844034 0.016186232 -0.005149152 0.169777846 0.029227252 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1396.99339114572 -1396.99342985190 -0.000038706183 -1396.99341396403 0.000015887871 -1396.99343058944 -0.000016625405 -1396.99342978513 0.000000804303 -1396.99343074271 -0.000000957582 -1396.99343135754 -0.000000614825 -1396.99343137538 -0.000000017837 -1396.99343137750 -0.000000002119 -1396.99343137774 -0.000000000244 -1396.99343137774 -0.000000000005 -1396.99343137776 -0.000000000017 -1396.99343138 12 1.391569721775e+03 -6.781050641635e+03 2.242222204053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391074. IVT= 194774 IEndB= 194774 NGot= 2818572288 MDV= 2400179855 LenX= 2400179855 LenY= 2400121814 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= 28920 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 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 -88.268035 -18.787634 -18.784845 -18.776680 -18.773508 -14.100439 -14.049996 -14.038699 -14.037616 -14.035726 -10.027884 -9.997584 -9.984937 -9.981017 -9.980119 -9.979831 -9.975633 -9.962672 -9.957377 -9.954526 -9.950201 -7.859392 -5.879875 -5.878908 -5.873874 -0.987849 -0.972669 -0.957024 -0.928422 -0.896755 -0.879713 -0.869620 -0.863042 -0.854362 -0.799003 -0.739632 -0.703604 -0.682503 -0.672849 -0.630748 -0.604321 -0.595680 -0.579199 -0.568185 -0.526894 -0.509365 -0.498462 -0.476525 -0.464875 -0.462820 -0.457645 -0.451461 -0.448724 -0.439384 -0.417293 -0.413120 -0.409086 -0.406379 -0.396069 -0.391331 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S 0.74128 1.22699 0.98160 1.00293 1.20958 0.60424 1.79400 1.79243 1.79907 0.21015 0.21020 0.20965 0.65043 0.63240 0.71415 0.37550 0.34393 0.49144 1.13265 0.85922 0.96335 0.96713 0.99883 1.06372 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0.008817 0.335385 -0.066995 -0.015167 -0.026675 -0.330030 0.047198 -0.291397 -0.643855 0.186825 -0.408078 -0.407235 0.260660 0.270770 0.308136 0.281218 0.223898 0.301024 0.298186 0.233609 0.232088 0.369578 0.367223 0.00000 1.73535382e+00 -8.61972215e-01 1.00985833e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4108 -2.1909 2.5668 5.5537 -133.0729 -109.4035 -133.9371 27.4943 -2.3389 8.9816 -7.6018 16.0677 -8.4659 27.4943 -2.3389 8.9816 195.8073 23.7946 45.7111 127.5292 53.7654 57.6438 59.9240 8.2913 21.6194 -8.3979 -8625.4644 -1544.8275 -615.9813 426.8681 -115.4661 0.4692 -13.6881 -323.7989 -95.2897 -1583.4185 -1648.7992 -398.8012 199.8212 -84.1688 -106.3140 0 -1396.9934314 3.806E-9 1.277E-4 -5.6517301,11.9459123,-6.2941821,20.4413415,-1.7389409,6.6775879 C01 [X(C11H11N5O4S1)] 1.7353538 -0.8619722 1.0098583 @ 0.000452444 0.000202421 0.000377036 -0.000056996 -0.000166753 -0.000042054 0.000085866 0.000040244 -0.000086021 -0.000037600 -0.000051935 -0.000168220 -0.000204264 0.000304042 -0.000107375 -0.000298028 -0.000038579 0.000116458 -0.000208543 0.000072857 -0.000221393 -0.000043928 -0.000257665 -0.000030222 0.000099206 -0.000041975 -0.000039348 0.000153917 0.000100406 -0.000013586 0.000303778 0.000227494 -0.000064591 0.000120181 -0.000358035 0.000038826 -0.000051667 0.000053212 0.000108227 -0.000053263 0.000128310 0.000007857 -0.000135719 0.000004920 -0.000006971 -0.000187996 -0.000083142 0.000002626 0.000044987 0.000040321 -0.000013658 0.000209505 -0.000015306 -0.000062290 -0.000184412 0.000126912 0.000120719 0.000012485 -0.000157205 -0.000106715 -0.000115755 -0.000053253 0.000136891 -0.000001640 0.000016834 0.000008966 0.000042094 0.000031150 0.000012680 -0.000041695 0.000010419 0.000081567 0.000021343 -0.000036691 0.000056719 -0.000030743 -0.000006148 0.000041581 0.000056069 -0.000050602 -0.000114068 0.000003446 0.000014155 0.000021505 0.000053799 0.000006577 -0.000062868 0.000014697 0.000005274 -0.000053508 -0.000013499 -0.000059162 0.000025065 -0.000008070 -0.000009097 0.000036164 298.2137999999998 AuxInfo=1/0/N:18,17,15,20,21,19,16,11,13,12,14,8,10,9,7,6,3;2,4,5,1/E:;(2,3)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2;2.1,3.1,4.3/rA:32S3OOO1O1NN2N2N2N2C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:s1;;s1;s1;;;;;;s6;s7s11;s9s12;s6s7s8;s11;s10s13;s15s16;s6;s9;s10s19;s3s19;s15;s17;s18;s18;s18;s8;s20;s21;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000146577 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H11N5O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2137999999998 0 1 AuxInfo=1/0/N:18,17,15,20,21,19,16,11,13,12,14,8,10,9,7,6,3;2,4,5,1/E:;(2,3)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2;2.1,3.1,4.3/rA:32S3OOO1O1NN2N2N2N2C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:s1;;s1;s1;;;;;;s6;s7s11;s9s12;s6s7s8;s11;s10s13;s15s16;s6;s9;s10s19;s3s19;s15;s17;s18;s18;s18;s8;s20;s21;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32656.inp" -scrdir="/scratch/" chk=000146577-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146577 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 32 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000474 0.000140 0.045424 0.014357 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.041534e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1750.2652867424 240 560 240 80 80 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 32 32 32 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 0 298.2137999999998 AuxInfo=1/0/N:18,17,15,20,21,19,16,11,13,12,14,8,10,9,7,6,3;2,4,5,1/E:;(2,3)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2;2.1,3.1,4.3/rA:32S3OOO1O1NN2N2N2N2C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:s1;;s1;s1;;;;;;s6;s7s11;s9s12;s6s7s8;s11;s10s13;s15s16;s6;s9;s10s19;s3s19;s15;s17;s18;s18;s18;s8;s20;s21;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.889819 0.000000 10.238416 11.709148 0.000000 1.633743 2.807388 9.506019 0.000000 1.634305 2.789596 11.088170 2.794524 0.000000 3.561491 4.013265 8.322084 3.081368 5.162075 0.000000 3.994134 5.213314 6.662076 3.773209 5.213832 2.331011 0.000000 2.438982 3.164974 9.109452 3.144064 3.738569 2.401061 2.469231 0.000000 6.750643 8.108292 3.657524 6.107155 7.792389 4.717888 3.038616 5.505674 0.000000 8.268410 9.318027 4.089599 7.197220 9.515566 5.541820 4.986969 7.245196 2.871129 0.000000 4.611510 5.279138 7.233335 3.794428 6.134236 1.369535 2.332419 3.515772 3.774285 4.194014 0.000000 4.807836 5.876981 6.070124 4.158132 6.145182 2.260038 1.363975 3.502854 2.459673 3.747035 1.461720 0.000000 6.111494 7.275549 4.732622 5.315853 7.345243 3.621801 2.546088 4.902985 1.371690 2.459397 2.506986 1.447744 0.000000 3.046509 3.943134 8.014081 3.040777 4.482179 1.431295 1.398587 1.338177 4.362793 5.918296 2.252732 2.190108 3.618323 0.000000 5.740781 6.225575 7.361443 4.685531 7.265840 2.542047 3.680400 4.874568 4.315376 3.713276 1.424343 2.538262 2.943830 3.658940 0.000000 6.981503 7.964177 4.916176 5.956349 8.299529 4.159955 3.785277 5.928069 2.460280 1.381969 2.813785 2.468432 1.447240 4.592474 2.485212 0.000000 6.804456 7.492411 6.323726 5.672570 8.244207 3.729941 4.205636 5.896546 3.783990 2.424852 2.403821 2.861272 2.526644 4.590700 1.390639 1.449373 0.000000 3.593135 3.331614 9.730801 3.213888 5.211229 1.468997 3.739075 2.948327 6.161418 6.687038 2.549562 3.702946 5.002558 2.572371 3.205406 5.322514 4.574109 0.000000 8.030443 9.397931 2.409289 7.274606 9.037422 5.917508 4.389638 6.858038 1.358127 2.439102 4.829523 3.673235 2.324845 5.689904 5.061904 2.740814 4.190144 7.321583 0.000000 8.708704 9.940268 2.736163 7.755256 9.825451 6.261784 5.201196 7.620337 2.439843 1.355299 4.997442 4.179053 2.734185 6.350573 4.816126 2.332209 3.652038 7.546206 1.431620 0.000000 8.910686 10.405258 1.463278 8.294527 9.742308 7.149751 5.322029 7.737323 2.433268 3.826276 6.179756 4.892748 3.691695 6.701421 6.538251 4.252789 5.702070 8.594571 1.512023 2.577262 0.000000 5.969608 6.148927 8.392982 4.891617 7.525856 2.894637 4.533881 5.293832 5.408836 4.593838 2.202290 3.529714 4.037284 4.228171 1.093502 3.481331 2.169773 3.029574 6.128623 5.785662 7.615265 0.000000 7.742083 8.333348 6.678960 6.524359 9.180694 4.683269 5.299903 6.931406 4.628801 2.592977 3.416713 3.953765 3.485659 5.644319 2.172606 2.170491 1.094376 5.343288 4.784225 3.942856 6.274716 2.529327 0.000000 3.198561 2.602242 10.378384 3.337984 4.745939 2.094889 4.011124 2.499038 6.743891 7.586910 3.396675 4.312496 5.706488 2.656094 4.239125 6.208301 5.581627 1.099928 7.983260 8.350151 9.160781 4.114071 6.395855 0.000000 3.418587 3.136587 10.051444 2.701088 4.951978 2.114947 4.256315 3.533117 6.547086 6.903869 2.960873 4.145651 5.364892 3.173773 3.400327 5.576117 4.740690 1.103349 7.658817 7.812017 8.953747 3.086829 5.421938 1.781320 0.000000 4.683971 4.233022 9.989788 4.270409 6.294638 2.117239 4.394288 3.820422 6.528357 6.705516 2.828429 4.133061 5.292137 3.360990 3.099100 5.393032 4.462396 1.103038 7.598335 7.672702 8.937657 2.678335 5.091108 1.805467 1.814071 0.000000 2.805771 3.801706 8.958505 3.708592 3.728877 3.283673 2.591229 1.040578 5.485478 7.569628 4.214969 3.858754 5.136150 1.967141 5.625723 6.326771 6.508534 3.980680 6.839514 7.766943 7.534268 6.161795 7.579400 3.520213 4.534228 4.833853 0.000000 9.765399 11.016384 2.353365 8.780755 10.845697 7.340658 6.274675 8.704756 3.415059 2.102221 6.058961 5.270598 3.825312 7.440363 5.775754 3.322358 4.524398 8.603453 2.190077 1.091563 2.800264 6.690676 4.617762 9.426205 8.846944 8.693490 8.827171 0.000000 8.575343 10.191101 2.143793 7.985619 9.248250 7.250853 5.294024 7.631591 2.704880 4.439851 6.383074 5.041328 3.993628 6.679080 6.863852 4.717834 6.136533 8.697380 2.140615 3.282824 1.110639 7.942908 6.774950 9.214070 8.975074 9.165715 7.349865 3.558701 0.000000 9.018182 10.468065 2.142671 8.581747 9.853969 7.236289 5.292202 7.610823 2.692197 4.452198 6.375956 5.033797 3.988859 6.667440 6.865710 4.723703 6.144128 8.694054 2.141357 3.295160 1.110627 7.948413 6.788502 9.166400 9.172571 9.016800 7.323799 3.575333 1.792617 0.000000 2.360252 1.002171 12.499597 3.345399 2.649811 4.984827 6.070872 4.014343 8.940162 10.190860 6.218798 6.776789 8.152744 4.857663 7.139773 8.853470 8.390547 4.292226 10.224419 10.791068 11.187235 7.036887 9.213293 3.579751 3.981610 5.167035 4.509658 11.858804 10.905532 11.267531 0.000000 10.874844 12.405903 0.988088 10.213063 11.631466 9.135032 7.346552 9.755502 4.423116 5.076990 8.100936 6.875144 5.593988 8.725548 8.300386 5.875692 7.294266 10.565203 3.278449 3.723208 2.024753 9.343740 7.665680 11.165866 10.895477 10.861744 9.518995 3.293227 2.415920 2.437986 13.171214 0.000000 C11H11N5O4S 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 0 298.2137999999998 AuxInfo=1/0/N:18,17,15,20,21,19,16,11,13,12,14,8,10,9,7,6,3;2,4,5,1/E:;(2,3)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2;2.1,3.1,4.3/rA:32S3OOO1O1NN2N2N2N2C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:s1;;s1;s1;;;;;;s6;s7s11;s9s12;s6s7s8;s11;s10s13;s15s16;s6;s9;s10s19;s3s19;s15;s17;s18;s18;s18;s8;s20;s21;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6139233 0.1291052 0.1146429 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= 11628 NPrTT= 59813 LenC2= 9587 LenP2D= 30556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.98D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1396.38113726982 -1396.53757621245 -0.156438942626 -1395.66652059814 0.871055614305 -1395.94474161252 -0.278221014380 -1396.79173557358 -0.846993961060 -1395.39388566310 1.397849910479 -1396.63151557007 -1.237629906969 -1396.75095908773 -0.119443517661 -1396.98564457905 -0.234685491322 -1396.98382912265 0.001815456400 -1396.99276317883 -0.008934056174 -1396.99262077511 0.000142403715 -1396.99335275131 -0.000731976199 -1396.99337409055 -0.000021339242 -1396.99337969085 -0.000005600293 -1396.99341762614 -0.000037935293 -1396.99340673518 0.000010890955 -1396.99341613371 -0.000009398528 -1396.99341130975 0.000004823960 -1396.99341958432 -0.000008274564 -1396.99342005600 -0.000000471680 -1396.99342007678 -0.000000020787 -1396.99342007804 -0.000000001256 -1396.99342007856 -0.000000000525 -1396.99342007856 0.000000000005 -1396.99342007859 -0.000000000030 -1396.99342008 26 1.391569927306e+03 -6.781050912506e+03 2.242222278379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.29D-14 1.01D-09 XBig12= 1.03D+04 7.78D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.29D-14 1.01D-09 XBig12= 4.04D+03 8.65D+00. 96 vectors produced by pass 2 Test12= 1.29D-14 1.01D-09 XBig12= 3.75D+01 7.28D-01. 96 vectors produced by pass 3 Test12= 1.29D-14 1.01D-09 XBig12= 4.40D-02 2.88D-02. 88 vectors produced by pass 4 Test12= 1.29D-14 1.01D-09 XBig12= 1.80D-05 3.75D-04. 23 vectors produced by pass 5 Test12= 1.29D-14 1.01D-09 XBig12= 2.26D-09 4.08D-06. 3 vectors produced by pass 6 Test12= 1.29D-14 1.01D-09 XBig12= 2.26D-13 5.54D-08. 1 vectors produced by pass 7 Test12= 1.29D-14 1.01D-09 XBig12= 4.18D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 499 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 503.919 -41.045 217.486 -8.789 -4.367 122.983 1932.469 -500.489 689.042 -248.574 80.222 399.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3322.300S 2017-07-20T20:57:13.000+02:00 -88.26803 -18.78763 -18.78486 -18.77667 -18.77351 -14.10043 -14.04999 -14.03870 -14.03761 -14.03573 -10.02789 -9.99758 -9.98494 -9.98102 -9.98012 -9.97983 -9.97563 -9.96267 -9.95738 -9.95452 -9.95020 -7.85939 -5.87987 -5.87891 -5.87387 -0.98785 -0.97267 -0.95702 -0.92842 -0.89676 -0.87971 -0.86962 -0.86304 -0.85436 -0.79900 -0.73963 -0.70360 -0.68250 -0.67285 -0.63075 -0.60432 -0.59568 -0.57920 -0.56818 -0.52689 -0.50936 -0.49846 -0.47652 -0.46487 -0.46282 -0.45764 -0.45146 -0.44873 -0.43938 -0.41729 -0.41312 -0.40909 -0.40638 -0.39607 -0.39133 -0.38019 -0.37332 -0.36321 -0.35243 -0.33760 -0.32635 -0.31343 -0.29777 -0.28077 -0.27793 -0.26812 -0.26547 -0.25862 -0.25722 -0.25087 -0.24668 -0.24215 -0.23742 -0.21900 -0.21756 -0.18230 -0.12258 -0.08622 -0.07890 -0.05529 -0.02559 -0.00272 0.00864 0.01271 0.02138 0.05148 0.06080 0.07189 0.07852 0.08515 0.09194 0.09614 0.10742 0.11543 0.12220 0.13123 0.13594 0.14344 0.15108 0.15958 0.17282 0.18435 0.18570 0.19578 0.20732 0.21428 0.22811 0.22964 0.23678 0.24382 0.25359 0.25791 0.26690 0.27108 0.27628 0.28928 0.29435 0.29732 0.30092 0.30510 0.31596 0.32677 0.33367 0.33923 0.35198 0.35595 0.36029 0.36789 0.36998 0.38155 0.38217 0.39954 0.40202 0.40967 0.41875 0.41991 0.43465 0.44435 0.45567 0.47357 0.47781 0.48304 0.50480 0.51398 0.52597 0.53671 0.53954 0.54929 0.56111 0.57193 0.58188 0.58903 0.60407 0.60936 0.61414 0.61757 0.62223 0.64105 0.64624 0.65231 0.66600 0.67802 0.68154 0.69470 0.71651 0.72998 0.74331 0.74650 0.74962 0.77221 0.77946 0.81420 0.82848 0.83516 0.84759 0.85412 0.86582 0.87761 0.90369 0.90895 0.92558 0.93440 0.94634 0.95374 0.97001 0.98263 1.00046 1.04970 1.05806 1.05907 1.06686 1.08051 1.09371 1.12909 1.15363 1.16087 1.19142 1.22367 1.24442 1.27915 1.31038 1.31967 1.38978 1.41731 1.43825 1.46865 1.49945 1.54475 1.58641 1.62275 5.02045 5.05291 5.11856 7.18769 22.26966 22.38570 22.44903 22.52542 22.54222 22.54826 22.57673 22.60768 22.61508 22.68528 22.73018 31.45587 31.48271 31.52062 31.52711 31.53345 41.35519 41.39005 41.44983 41.45972 191.38687 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 S O O O O N N N N N C C C C C C C C C C C H H H H H H H H H H H 1.010016 -0.597873 -0.466878 -0.538165 -0.539225 -0.160472 0.026843 -0.323677 0.054133 0.008786 0.335358 -0.067038 -0.015069 -0.026743 -0.329986 0.047283 -0.291463 -0.643699 0.186809 -0.407962 -0.407222 0.260660 0.270794 0.308091 0.281190 0.223880 0.301004 0.298131 0.233597 0.232087 0.369593 0.367217 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 S O O O O N N N N N C C C C C C C C C C C 1.010016 -0.228280 -0.099661 -0.538165 -0.539225 -0.160472 0.026843 -0.022672 0.054133 0.008786 0.335358 -0.067038 -0.015069 -0.026743 -0.069326 0.047283 -0.020669 0.169461 0.186809 -0.109832 0.058463 0.00000 -1.69142958e+00 9.54864594e-01 1.00031460e+00 5.03919065e+02 -4.10452703e+01 2.17485917e+02 -8.78932116e+00 -4.36674262e+00 1.22983112e+02 -4.4739 -1.3958 0.0007 0.0013 0.0024 4.3016 21.3486 35.9427 38.8806 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 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|A|A|A|A|A|A 21.3280 35.8916 38.8341 57.4885 79.8705 90.0050 97.2939 114.6193 129.9721 132.7032 141.4584 184.1220 188.6566 223.6570 230.6097 248.3609 254.2577 271.2370 283.1534 288.8808 313.3568 340.4794 380.3695 394.4746 404.7825 444.3501 448.4409 504.6633 530.2640 553.7255 561.0808 582.9643 596.9761 646.0008 661.0998 708.5294 717.1618 724.8673 781.9261 807.3330 816.1990 839.6591 853.1937 866.5170 881.1835 914.0584 928.0616 975.2194 984.8725 1008.8815 1013.7769 1035.8874 1042.2616 1073.4521 1120.8916 1134.7675 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