Gaussian 09 GINC-KIMIK2023 CBGUSER 000288301 EM64L-G09RevD.01 14-Apr-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 234.1466999999999 0 1 AuxInfo=1/0/N:18,17,7,8,9,10,13,11,16,15,14,12,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:29OO1O1NN2N2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s4;s1s7;s1s8;s4;s2s11;s11;s5s12;s6s14;s3s13s15;s5;s6s17;s7;s7;s8;s8;s9;s9;s10;s10;s13;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15277.inp" -scrdir="/scratch/" chk=000288301.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 000288301 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 2 2 2 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 17 17 18 9 10 12 16 7 8 11 14 17 15 18 9 19 20 10 21 22 23 24 25 26 12 13 14 16 27 15 16 18 28 29 1.4419 1.4416 1.2024 1.2046 1.4899 1.4927 1.3893 1.3556 1.3554 1.3529 1.3567 1.5371 1.1134 1.1172 1.5379 1.1158 1.1132 1.1061 1.1035 1.104 1.1057 1.5322 1.3622 1.5043 1.4625 1.0931 1.4174 1.5273 1.4161 1.097 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 8 14 15 4 4 4 9 9 19 4 4 4 10 10 21 1 1 1 7 7 23 1 1 1 8 8 25 4 4 12 2 2 11 11 11 16 5 5 12 6 6 14 3 3 13 5 5 18 6 6 17 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 8 11 11 17 18 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 12 13 13 11 14 14 16 27 27 12 15 15 14 16 16 13 15 15 18 28 28 17 29 29 113.3528 110.6062 121.5455 119.073 116.8145 117.1763 110.5819 111.9772 107.009 111.5628 110.0764 105.4005 110.5033 107.2152 110.9907 110.309 111.1308 106.5446 110.3688 102.1716 109.2627 112.2011 112.4122 109.9279 110.3513 109.2905 102.1988 112.2057 112.2985 110.0228 118.5001 123.4471 117.4685 123.4306 123.7605 112.7283 124.9799 121.5715 113.4279 118.2333 121.9145 119.8511 121.0991 119.6127 119.2523 124.7806 122.4195 112.7876 121.4012 116.6868 121.9119 121.5848 116.5678 121.8464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 17 17 14 14 18 18 15 15 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 13 13 4 4 12 12 2 2 11 11 11 11 27 27 5 5 12 12 6 6 14 14 5 5 28 28 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 17 17 15 15 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 7 23 24 8 25 26 9 19 20 9 19 20 10 21 22 10 21 22 12 13 12 13 12 15 18 28 14 16 17 29 1 23 24 1 23 24 1 23 24 1 25 26 1 25 26 1 25 26 2 14 2 14 16 27 16 27 5 15 5 15 3 15 3 15 6 16 6 16 3 13 3 13 6 29 6 29 -57.4823 -176.9814 66.6125 57.506 -66.3358 177.1251 -55.4368 179.4716 64.4522 91.701 -33.3906 -148.4101 55.4262 -64.8257 179.1861 -92.6291 147.1191 31.1308 25.1579 -163.8399 169.6282 -19.3696 178.7907 -0.8262 0.0445 179.9462 -0.0107 177.7948 -0.7668 179.5822 55.5642 168.7949 -66.697 -179.1097 -65.8789 58.6292 -62.4653 50.7654 175.2736 -55.5527 66.5877 -168.8628 62.8273 -175.0323 -50.4827 -179.2318 -57.0913 67.4582 26.83 -156.3279 -144.7124 32.1297 -175.6612 2.5705 -4.5726 173.6591 -34.0851 145.54 149.0849 -31.29 157.4666 -23.7872 -20.8915 157.8547 0.8446 -176.9686 -178.7663 3.4205 24.8736 -153.9064 -157.2801 23.9398 0.7824 -179.5851 -179.1142 0.5183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7680 LenP2D= 25839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.07D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00556 0.00688 0.00807 0.01067 0.01319 0.01429 0.01617 0.01754 0.01855 0.01956 0.02017 0.02058 0.02072 0.02270 0.02373 0.03141 0.03947 0.04152 0.04383 0.04860 0.05055 0.05504 0.05845 0.06250 0.06466 0.08726 0.08879 0.09072 0.09121 0.10780 0.11584 0.11842 0.13284 0.15874 0.16000 0.16020 0.16371 0.16663 0.20919 0.22370 0.23065 0.23767 0.24078 0.24475 0.24807 0.24962 0.25010 0.25960 0.27453 0.28182 0.28905 0.29304 0.31411 0.31884 0.32027 0.32138 0.32216 0.32404 0.33003 0.33051 0.33269 0.33296 0.33355 0.33941 0.34012 0.34714 0.35510 0.38287 0.38661 0.39510 0.42530 0.47385 0.50106 0.51572 0.53339 0.53940 0.54766 0.65341 0.80999 1.02678 RFO step: Lambda=-2.83024208D-07. 1 2 3 0.00145462 0.00000148 0.00000000 0.00000119 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.78259 2.78068 2.38706 2.41034 2.81498 2.80208 2.61929 2.59082 2.57066 2.58842 2.57378 2.92374 2.07280 2.09096 2.92125 2.09199 2.07930 2.08283 2.10102 2.09949 2.08237 2.86823 2.64498 2.85173 2.74789 2.06701 2.69352 2.85587 2.68511 2.06893 2.06957 1.93015 1.92756 2.18861 2.12897 2.02847 2.02884 1.90359 1.93378 1.88860 1.94048 1.91196 1.88459 1.92597 1.87013 1.93894 1.88808 1.95310 1.88448 1.95280 1.83894 1.91824 1.92664 1.91620 1.90947 1.91423 1.92532 1.84347 1.92762 1.94041 1.91122 2.06829 2.14492 2.06545 2.14000 2.09916 2.04266 2.19071 2.11514 1.97678 2.03307 2.12690 2.12257 2.12096 2.07195 2.09013 2.12558 2.11606 2.04060 2.12771 2.03776 2.11771 2.13247 2.03547 2.11523 -1.00543 -3.09953 1.12815 1.00662 -1.12034 3.09914 -0.99538 -3.13688 1.08335 1.85629 -0.28521 -2.34817 1.03201 -1.01983 -3.07443 -1.83127 2.40007 0.34547 0.56769 -2.67767 -2.89521 0.14261 3.08096 -0.02238 -0.01685 3.12704 -0.02258 3.10050 -0.01661 3.13110 0.98704 3.02900 -1.14771 3.12452 -1.11671 0.98977 -1.07708 0.96487 3.07135 -1.02748 1.09810 -3.05974 1.01326 3.13884 -1.01901 3.08709 -1.07051 1.05483 0.11565 -3.08209 -2.92696 0.15848 -3.08771 0.09201 -0.04973 3.12999 -0.20487 2.89858 2.99149 -0.18825 -3.13502 -0.03939 -0.02893 3.06671 0.04407 -3.07881 -3.05732 0.10298 -0.01472 -3.11062 3.10869 0.01279 0.03820 -3.10978 -3.10580 0.02940 -0.00001 -0.00001 0.00015 0.00004 -0.00002 -0.00002 -0.00001 -0.00004 0.00006 0.00000 0.00005 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00015 0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00002 -0.00010 0.00008 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00013 0.00008 0.00005 -0.00005 0.00004 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00005 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00004 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00005 0.00008 -0.00011 0.00001 0.00001 0.00002 0.00003 0.00005 -0.00006 -0.00002 0.00000 0.00009 0.00002 -0.00004 -0.00004 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00003 -0.00002 0.00006 -0.00013 0.00005 0.00003 -0.00001 -0.00001 0.00000 -0.00006 0.00006 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 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0.00005 -0.00069 -0.00067 0.00001 0.00003 0.00024 0.00008 -0.00002 -0.00011 0.00010 -0.00008 0.00018 0.00003 0.00015 0.00008 -0.00004 0.00000 0.00005 -0.00002 0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00036 0.00003 0.00004 -0.00008 -0.00002 0.00008 -0.00009 -0.00017 0.00000 0.00000 0.00007 -0.00012 0.00015 0.00000 -0.00010 -0.00012 -0.00026 -0.00006 -0.00004 0.00045 -0.00037 0.00027 -0.00020 0.00012 0.00007 0.00013 -0.00037 0.00029 -0.00022 0.00006 0.00008 0.00006 -0.00002 0.00004 0.00014 -0.00006 0.00004 -0.00001 -0.00015 0.00003 0.00005 -0.00023 0.00017 0.00004 -0.00012 0.00008 -0.00002 -0.00028 0.00034 0.00001 0.00006 -0.00007 0.00003 -0.00009 0.00006 0.00005 0.00006 -0.00007 0.00005 -0.00011 0.00006 0.00008 -0.00009 0.00001 -0.00001 0.00000 -0.00012 -0.00030 -0.00035 -0.00038 -0.00093 -0.00127 -0.00155 -0.00080 -0.00114 -0.00141 0.00046 0.00034 -0.00011 0.00031 0.00018 -0.00027 -0.00077 -0.00081 -0.00064 -0.00068 0.00034 0.00021 -0.00023 0.00044 -0.00010 -0.00028 0.00008 0.00010 0.00061 0.00058 0.00066 0.00065 0.00062 0.00070 0.00103 0.00100 0.00108 0.00020 0.00022 0.00014 0.00031 0.00033 0.00026 0.00052 0.00054 0.00047 -0.00224 -0.00229 -0.00218 -0.00223 0.00309 0.00137 0.00304 0.00132 0.00064 0.00078 0.00068 0.00082 -0.00322 -0.00218 -0.00163 -0.00059 -0.00005 0.00013 -0.00019 -0.00001 0.00175 0.00072 0.00158 0.00054 0.00009 0.00007 -0.00061 -0.00063 2.78260 2.78072 2.38730 2.41042 2.81496 2.80198 2.61940 2.59075 2.57084 2.58845 2.57393 2.92382 2.07276 2.09096 2.92130 2.09197 2.07932 2.08280 2.10103 2.09949 2.08238 2.86787 2.64501 2.85176 2.74781 2.06699 2.69360 2.85578 2.68494 2.06893 2.06957 1.93023 1.92744 2.18877 2.12897 2.02837 2.02872 1.90333 1.93372 1.88856 1.94092 1.91159 1.88486 1.92577 1.87025 1.93901 1.88821 1.95273 1.88477 1.95258 1.83900 1.91833 1.92670 1.91618 1.90952 1.91437 1.92526 1.84351 1.92761 1.94025 1.91125 2.06834 2.14470 2.06562 2.14003 2.09904 2.04274 2.19069 2.11486 1.97712 2.03308 2.12696 2.12250 2.12099 2.07185 2.09019 2.12563 2.11612 2.04054 2.12775 2.03766 2.11777 2.13254 2.03538 2.11524 -1.00544 -3.09952 1.12803 1.00632 -1.12069 3.09875 -0.99631 -3.13815 1.08180 1.85549 -0.28635 -2.34958 1.03247 -1.01949 -3.07455 -1.83097 2.40026 0.34520 0.56692 -2.67848 -2.89585 0.14194 3.08130 -0.02217 -0.01708 3.12748 -0.02268 3.10022 -0.01653 3.13120 0.98765 3.02958 -1.14705 3.12517 -1.11609 0.99047 -1.07606 0.96587 3.07243 -1.02728 1.09832 -3.05960 1.01357 3.13917 -1.01875 3.08761 -1.06997 1.05530 0.11341 -3.08438 -2.92914 0.15625 -3.08462 0.09337 -0.04669 3.13131 -0.20422 2.89935 2.99217 -0.18743 -3.13824 -0.04157 -0.03056 3.06611 0.04403 -3.07868 -3.05750 0.10298 -0.01297 -3.10991 3.11027 0.01333 0.03829 -3.10971 -3.10641 0.02878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000030 0.006575 0.001454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.964924e-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 1 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 17 17 18 9 10 12 16 7 8 11 14 17 15 18 9 19 20 10 21 22 23 24 25 26 12 13 14 16 27 15 16 18 28 29 1.4725 1.4715 1.2632 1.2755 1.4896 1.4828 1.3861 1.371 1.3603 1.3697 1.362 1.5472 1.0969 1.1065 1.5459 1.107 1.1003 1.1022 1.1118 1.111 1.1019 1.5178 1.3997 1.5091 1.4541 1.0938 1.4253 1.5113 1.4209 1.0948 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 9 7 7 8 14 15 4 4 4 9 9 19 4 4 4 10 10 21 1 1 1 7 7 23 1 1 1 8 8 25 4 4 12 2 2 11 11 11 16 5 5 12 6 6 14 3 3 13 5 5 18 6 6 17 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 8 11 11 17 18 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 12 13 13 11 14 14 16 27 27 12 15 15 14 16 16 13 15 15 18 28 28 17 29 29 110.5896 110.441 125.3984 121.981 116.2226 116.2439 109.0677 110.7976 108.2088 111.1812 109.5473 107.979 110.35 107.1505 111.093 108.179 111.9046 107.9729 111.887 105.3635 109.9073 110.3886 109.7899 109.4048 109.6772 110.3126 105.623 110.4444 111.1771 109.5047 118.5045 122.895 118.3418 122.6128 120.2731 117.0356 125.5186 121.1886 113.2613 116.4862 121.8621 121.6142 121.5219 118.7138 119.7558 121.787 121.2414 116.918 121.9087 116.7552 121.336 122.1815 116.6239 121.1936 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 9 9 9 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 17 17 14 14 18 18 15 15 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 13 13 4 4 12 12 2 2 11 11 11 11 27 27 5 5 12 12 6 6 14 14 5 5 28 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 17 17 15 15 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 7 23 24 8 25 26 9 19 20 9 19 20 10 21 22 10 21 22 12 13 12 13 12 15 18 28 14 16 17 29 1 23 24 1 23 24 1 23 24 1 25 26 1 25 26 1 25 26 2 14 2 14 16 27 16 27 5 15 5 15 3 15 3 15 6 16 6 16 3 13 3 13 6 29 6 -57.6069 -177.5898 64.6383 57.6749 -64.1908 177.5674 -57.0311 -179.73 62.0713 106.3573 -16.3415 -134.5402 59.1298 -58.4319 -176.1521 -104.9242 137.5141 19.7939 32.5265 -153.419 -165.8834 8.1712 176.5259 -1.2824 -0.9656 179.1663 -1.2937 177.6453 -0.9518 179.3987 56.5535 173.5488 -65.7589 179.022 -63.9826 56.7097 -61.7124 55.2829 175.9753 -58.8701 62.9168 -175.3103 58.0554 179.8423 -58.3847 176.8772 -61.3359 60.4371 6.6262 -176.5909 -167.7027 9.0803 -176.9128 5.2716 -2.8491 179.3354 -11.7379 166.0762 171.3997 -10.7862 -179.6233 -2.2567 -1.6573 175.7093 2.5251 -176.4031 -175.1713 5.9005 -0.8435 -178.2255 178.1147 0.7327 2.1889 -178.1774 -177.9491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.1466999999999 AuxInfo=1/0/N:18,17,7,8,9,10,13,11,16,15,14,12,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:29OO1O1NN2N2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s4;s1s7;s1s8;s4;s2s11;s11;s5s12;s6s14;s3s13s15;s5;s6s17;s7;s7;s8;s8;s9;s9;s10;s10;s13;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.107628 0.000000 6.948519 5.100484 0.000000 2.864997 2.911497 4.764258 0.000000 6.466740 2.892333 4.797012 4.802828 0.000000 7.436501 4.746384 2.884797 5.590277 2.832931 0.000000 2.446396 2.888233 6.086213 1.489901 4.990949 6.423487 0.000000 2.446493 4.399770 5.123504 1.492746 6.046098 6.399680 2.452258 0.000000 1.441939 3.965868 6.724964 2.488524 5.374797 6.794157 1.537125 2.876275 0.000000 1.441566 5.152837 5.883790 2.490315 6.350204 6.771523 2.876095 1.537913 2.409402 0.000000 3.885611 2.413169 3.585160 1.389311 3.716770 4.223283 2.513139 2.484749 3.342978 3.321918 0.000000 4.790332 1.202371 4.060913 2.511858 2.455623 3.778225 2.956308 3.882016 3.826836 4.567586 1.532232 0.000000 4.668160 3.523780 2.366444 2.423242 4.168107 3.698690 3.768379 2.899505 4.425625 3.727220 1.362233 2.475672 0.000000 5.771418 2.391451 3.618769 3.771899 1.355606 2.412569 4.295251 4.950077 4.852282 5.430365 2.528210 1.504328 2.839559 0.000000 6.322560 3.580501 2.399232 4.276751 2.424511 1.352936 5.156945 5.162428 5.668141 5.672617 2.896462 2.528769 2.490334 1.417404 0.000000 5.990582 4.014706 1.204623 3.788108 3.802421 2.490990 5.011704 4.356498 5.631003 5.066974 2.505785 2.913682 1.462520 2.541104 1.527265 0.000000 7.539690 4.215826 5.022908 5.976511 1.355354 2.420457 6.267469 7.109567 6.529026 7.327227 4.790072 3.687892 4.952053 2.309177 2.716389 4.241957 0.000000 7.977151 4.983341 4.227587 6.310024 2.417116 1.356707 6.889652 7.263984 7.162283 7.516333 4.995543 4.208590 4.762006 2.704711 2.312527 3.722950 1.416121 0.000000 3.419431 2.094462 6.229336 2.168216 4.372013 6.199202 1.113424 3.437727 2.204646 3.905699 2.713214 2.532643 4.073100 3.880715 4.970390 5.100686 5.705146 6.496677 0.000000 2.735959 3.587952 6.825136 2.107546 5.990778 7.413909 1.117198 2.700257 2.188577 3.275719 3.341832 3.849249 4.516264 5.275840 6.110518 5.827959 7.295607 7.922741 1.774408 0.000000 2.741895 4.896162 5.973395 2.111664 6.900399 7.391516 2.706702 1.115773 3.282296 2.191184 3.320290 4.603462 3.814531 5.824492 6.113733 5.268924 8.035039 8.251418 3.717959 2.472121 0.000000 3.415856 4.856470 4.428229 2.158271 6.264795 6.125562 3.429325 1.113235 3.895561 2.199741 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13234 0.85941 0.94634 0.88058 1.15274 1.04170 1.24006 0.36571 0.21327 0.38667 1.13247 0.85915 0.97859 0.85172 1.27824 1.06391 1.05669 0.37173 0.30593 0.21107 1.13246 0.85918 0.97749 0.84167 1.29252 1.14474 0.96322 0.36246 0.23825 0.32184 1.15924 0.83099 0.82144 0.75458 0.93981 1.00194 1.11031 0.03593 0.16068 0.33388 1.15979 0.83024 0.89420 0.75998 0.94527 1.06280 0.90629 0.03272 0.13202 0.23270 1.15979 0.83023 0.89575 0.75801 0.93923 1.06606 0.90899 0.02707 0.10979 0.24029 1.17428 0.81418 0.73115 0.65375 0.92831 0.81000 0.90791 0.17960 0.11659 0.11409 1.17430 0.81418 0.73307 0.64217 0.88142 0.88648 0.87194 0.15516 0.12564 0.11948 1.17438 0.81418 0.74886 0.58164 0.88496 0.86168 0.85578 0.17345 0.11225 0.09296 1.17438 0.81420 0.74846 0.58473 0.93517 0.77518 0.89331 0.20536 0.06697 0.10823 1.17440 0.81396 0.76846 0.31218 0.84132 0.89966 0.83373 -0.11461 -0.01963 0.04014 1.17450 0.81368 0.79008 0.37965 0.89478 0.78038 0.83920 0.15884 0.16072 0.07192 1.17424 0.81403 0.74148 0.55856 0.90977 0.90467 0.85264 0.18979 0.10559 0.23203 1.17433 0.81386 0.76551 0.40922 0.88303 0.87718 0.83667 -0.03179 0.08052 0.18499 1.17441 0.81383 0.77062 0.42464 0.85281 0.92503 0.79263 0.07121 0.02807 0.18569 1.17446 0.81380 0.78720 0.31232 0.92331 0.88032 0.73374 0.11660 0.09147 0.16366 1.17442 0.81419 0.77609 0.47059 0.84360 0.95334 0.79071 0.10795 0.17670 0.17537 1.17444 0.81418 0.77803 0.47219 0.91037 0.86083 0.81032 0.16026 0.09087 0.19807 0.50079 0.21726 0.50740 0.25709 0.50715 0.24273 0.51007 0.26607 0.51255 0.25667 0.51581 0.28006 0.51520 0.27183 0.51259 0.25683 0.51184 0.24427 0.51198 0.23504 0.51165 0.23505 2.6635 -2.2664 -1.1100 3.6692 -97.5770 -110.2497 -109.5625 19.2170 2.3148 5.0047 8.2194 -4.4533 -3.7661 19.2170 2.3148 5.0047 -92.9011 -47.6407 -40.8181 24.3071 -37.3618 9.7262 -1.8149 3.7530 -9.1893 -31.1515 -4159.5228 -1279.2664 -655.3057 231.0516 57.1293 24.9960 139.7156 -71.2525 126.6854 -839.7073 -783.9980 -320.6949 38.4740 -29.0598 -16.2230 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 0 234.1466999999999 AuxInfo=1/0/N:18,17,7,8,9,10,13,11,16,15,14,12,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:29OO1O1NN2N2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s4;s1s7;s1s8;s4;s2s11;s11;s5s12;s6s14;s3s13s15;s5;s6s17;s7;s7;s8;s8;s9;s9;s10;s10;s13;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.268530 0.000000 6.922283 5.494252 0.000000 2.898108 2.867240 4.832975 0.000000 7.422502 2.770793 4.869128 4.936812 0.000000 8.196432 4.830423 2.833073 5.713824 2.865665 0.000000 2.502096 2.865546 6.167030 1.489624 5.335319 6.688023 0.000000 2.467142 4.319091 5.128162 1.482799 6.285104 6.626306 2.441412 0.000000 1.472484 4.157113 6.719126 2.473573 6.330528 7.492557 1.547176 2.858719 0.000000 1.471475 5.258655 5.775328 2.486486 7.132721 7.422454 2.903049 1.545859 2.420206 0.000000 4.069171 2.442536 3.685402 1.386070 3.809549 4.328138 2.555814 2.509376 3.489123 3.456572 0.000000 5.127876 1.263178 4.244854 2.496573 2.449973 3.821647 3.059870 3.873015 4.187775 4.806424 1.517803 0.000000 4.748275 3.661717 2.386494 2.446941 4.245437 3.772712 3.803000 2.937848 4.466426 3.758628 1.399665 2.505959 0.000000 6.425587 2.407249 3.703165 3.842993 1.371004 2.439111 4.524472 5.085235 5.503578 5.959982 2.581328 1.509070 2.877622 0.000000 6.869940 3.688312 2.431107 4.344615 2.444256 1.369733 5.340861 5.295721 6.178351 6.127057 2.959192 2.562022 2.527469 1.425349 0.000000 6.140938 4.220852 1.275496 3.806526 3.812022 2.479738 5.068049 4.384238 5.753376 5.154979 2.537397 2.969575 1.454120 2.540409 1.511260 0.000000 8.627300 4.121151 5.034731 6.134374 1.360334 2.436266 6.643432 7.404228 7.577804 8.234137 4.899079 3.687901 5.037231 2.319121 2.724645 4.234433 0.000000 8.970954 4.971383 4.191141 6.458909 2.431626 1.361983 7.225221 7.548659 8.090074 8.362141 5.106866 4.224564 4.846003 2.717349 2.319707 3.709991 1.420901 0.000000 3.452477 2.119712 6.316160 2.140661 4.614317 6.359425 1.096876 3.402461 2.196190 3.898851 2.701396 2.623576 4.064559 4.035433 5.076586 5.119776 5.953877 6.704837 0.000000 2.772448 3.367392 6.923814 2.115039 6.041663 7.480821 1.106488 2.684209 2.182578 3.298339 3.317791 3.775066 4.543039 5.282781 6.130900 5.841316 7.373238 7.999023 1.782331 0.000000 2.679606 4.659157 6.047875 2.095785 6.899627 7.447674 2.635874 1.107032 3.188584 2.164028 3.286966 4.460841 3.868159 5.779401 6.110644 5.283906 8.075318 8.309795 3.644358 2.397244 0.000000 3.434839 4.760370 4.446344 2.140962 6.377747 6.269793 3.408367 1.100316 3.884146 2.206691 2.644256 4.096163 2.558053 5.082598 5.016998 3.898612 7.368254 7.319242 4.256353 3.671472 1.785480 0.000000 2.059854 4.675359 7.779075 3.433067 6.945750 8.376659 2.190149 3.829129 1.102186 3.340627 4.457585 4.942778 5.522376 6.274579 7.081716 6.776365 8.223455 8.864061 2.569750 2.494774 3.947821 4.896363 0.000000 2.125845 4.204369 6.278280 2.770634 5.962813 6.983921 2.189677 3.303142 1.111813 2.714153 3.394825 4.038743 4.214941 5.150655 5.741131 5.355955 7.122301 7.574895 2.519521 3.101547 3.917933 4.164923 1.806990 0.000000 2.129456 5.334482 5.193570 2.774727 6.837484 6.895939 3.329551 2.196317 2.715806 1.111000 3.350272 4.696465 3.405818 5.648639 5.673869 4.664747 7.839781 7.869382 4.144714 3.999265 3.094357 2.569563 3.701159 2.535299 0.000000 2.062248 6.281525 6.358817 3.447557 8.157678 8.266469 3.879175 2.198796 3.342961 1.101942 4.411934 5.818700 4.536364 6.944039 7.002314 5.898260 9.230420 9.279749 4.922449 4.076528 2.503988 2.570258 4.112481 3.699374 1.807240 0.000000 4.508762 4.593682 2.559386 2.730121 5.334522 4.608812 4.141032 2.633963 4.569506 3.276938 2.177417 3.518245 1.093817 3.967101 3.483186 2.137098 6.085978 5.783973 4.641237 4.805554 3.613792 1.989761 5.667744 4.364784 2.893602 3.856075 0.000000 9.462006 4.752517 6.108952 7.027724 2.095256 3.425297 7.390606 8.355362 8.325163 9.171977 5.859495 4.543703 6.098526 3.304475 3.819257 5.328600 1.094830 2.199013 6.598838 8.084936 8.982463 8.380469 8.876506 7.871979 8.794397 10.193394 7.157475 0.000000 10.026897 6.040494 4.830260 7.534377 3.420877 2.095534 8.318191 8.585969 9.158600 9.383286 6.172077 5.318970 5.814875 3.812363 3.304132 4.572846 2.197792 1.095169 7.791365 9.093391 9.358546 8.302591 9.931673 8.608530 8.849551 10.278342 6.694033 2.557646 0.000000 0.9101191 0.2546172 0.2099188 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7600 LenP2D= 25464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.03D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -852.390594600870 -852.359048332224 0.031546268647 -852.171985653832 0.187062678392 -852.341521277445 -0.169535623613 -852.606908391866 -0.265387114421 -852.625598242087 -0.018689850221 -852.640306848431 -0.014708606343 -852.643010465092 -0.002703616662 -852.643201600266 -0.000191135174 -852.643328268203 -0.000126667937 -852.643338835547 -0.000010567343 -852.643341415040 -0.000002579493 -852.643190640581 0.000150774459 -852.643189820552 0.000000820030 -852.643190862631 -0.000001042079 -852.643190937260 -0.000000074629 -852.643191033772 -0.000000096512 -852.643191036903 -0.000000003131 -852.643191037054 -0.000000000151 -852.643191037119 -0.000000000065 -852.643191037132 -0.000000000012 -852.643191037 21 8.495285026613e+02 -4.569525031624e+03 1.577679458278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04791968e+00 -8.91679330e-01 -4.36698626e-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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.019314043 -0.004505679 -0.005275219 0.015086867 -0.040028772 0.071558052 -0.040648423 0.079131146 -0.023166806 0.000236508 -0.007459736 -0.010289667 0.003024388 -0.008495721 0.008251860 -0.008291428 0.008504208 -0.005018307 0.001638214 -0.006114348 0.018221467 0.000313315 0.014881282 0.008919439 0.006987597 -0.006038076 0.005344402 0.007201511 0.004809428 -0.004289244 0.011682553 -0.016611292 0.015083281 -0.014184499 0.043093475 -0.070018584 -0.008505773 0.021694029 -0.016797686 0.000873841 0.000864226 -0.001159577 0.005394907 0.002567014 0.001480535 0.033640343 -0.080461084 0.021244072 -0.006297187 -0.003869059 -0.002182216 -0.004793700 -0.004348249 -0.001038824 0.003925025 0.007028813 -0.006970144 -0.002693432 -0.001622774 -0.006547667 -0.003109166 -0.003683857 -0.004640371 0.004657493 -0.007307037 0.002873835 -0.007226874 -0.001631410 0.003978062 -0.007105816 -0.002434546 0.000553448 -0.005675794 0.003076968 -0.002090556 -0.006161918 0.005782983 -0.000578816 -0.001370172 0.002377932 0.002643467 0.000387160 0.001515723 -0.000846141 0.001700417 -0.000715588 0.000757907 0.080461084 0.019875242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -852.665905963776 -852.665944148474 -0.000038184698 -852.665911812042 0.000032336432 -852.665944613996 -0.000032801954 -852.665946465322 -0.000001851326 -852.665946534735 -0.000000069413 -852.665946546031 -0.000000011296 -852.665946546602 -0.000000000571 -852.665946546721 -0.000000000119 -852.665946546734 -0.000000000012 -852.665946546724 0.000000000010 -852.665946547 11 8.488116453141e+02 -4.523966712202e+03 1.555451287312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 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 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5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13243 0.85934 0.95122 0.89931 1.11130 0.97380 1.31510 0.35830 0.17606 0.45494 1.13257 0.85908 0.98114 0.87363 1.31571 1.03848 1.00093 0.39476 0.29583 0.26424 1.13258 0.85909 0.98141 0.87079 1.31343 1.04844 0.98459 0.41156 0.28944 0.29785 1.15918 0.83108 0.81618 0.73366 0.95205 0.96876 1.14620 0.05647 0.11776 0.37983 1.15985 0.83017 0.89823 0.77174 0.95844 1.02080 0.91475 -0.05451 0.19654 0.25412 1.15986 0.83015 0.90013 0.77210 0.95177 1.02311 0.91693 -0.05287 0.18191 0.24954 1.17430 0.81416 0.73592 0.63631 0.89727 0.84003 0.90801 0.12947 0.14257 0.11981 1.17429 0.81418 0.73484 0.63702 0.87567 0.84969 0.92261 0.12654 0.12431 0.15334 1.17441 0.81418 0.74622 0.60008 0.86195 0.81160 0.91250 0.13629 0.10395 0.13310 1.17441 0.81419 0.74649 0.59960 0.88575 0.80092 0.90090 0.15749 0.10106 0.11734 1.17442 0.81397 0.76563 0.34397 0.83267 0.88969 0.83781 -0.08727 -0.04025 0.01391 1.17458 0.81367 0.78860 0.40759 0.91016 0.78459 0.78349 0.15073 0.12874 0.09846 1.17429 0.81401 0.74317 0.58163 0.91099 0.89263 0.83856 0.18962 0.14568 0.23180 1.17436 0.81383 0.76298 0.43414 0.89744 0.85391 0.83028 -0.10437 0.10882 0.23668 1.17442 0.81381 0.76942 0.43143 0.87752 0.87564 0.81069 0.01862 0.05127 0.21799 1.17453 0.81380 0.78447 0.34700 0.91434 0.81619 0.77497 0.08215 0.10045 0.12771 1.17444 0.81418 0.77748 0.47189 0.87739 0.90526 0.79855 0.08250 0.18267 0.18768 1.17445 0.81417 0.77926 0.47384 0.95107 0.83709 0.78779 0.13943 0.12117 0.18260 0.50585 0.20930 0.51135 0.25284 0.51013 0.23545 0.51305 0.25024 0.51383 0.25250 0.51186 0.28813 0.51186 0.27733 0.51396 0.25388 0.51087 0.23709 0.51264 0.23333 0.51249 0.23297 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 O O O N N N C C C C C C C C C C C C H H H H H H H H H H H -0.231810 -0.156372 -0.189174 -0.161179 0.049866 0.067362 -0.397858 -0.412485 -0.294292 -0.298147 0.455440 -0.040614 -0.522390 -0.008065 -0.040802 0.064388 -0.272050 -0.260864 0.284857 0.235811 0.254421 0.236710 0.233667 0.200007 0.210809 0.232156 0.252038 0.254034 0.254538 0.00000 8.61960164e-01 -5.80980660e-01 3.45003392e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1909 -1.4767 0.8769 2.7838 -94.6338 -108.0716 -113.3450 15.1507 -3.6892 10.4699 10.7163 -2.7215 -7.9948 15.1507 -3.6892 10.4699 -156.0699 -4.7042 2.4277 32.5940 -37.3571 35.4638 14.2023 0.1436 7.5033 -25.6957 -4922.7213 -1046.1238 -624.7770 133.1402 -6.4285 -89.7684 280.4834 -58.0334 275.3109 -884.2816 -945.9571 -315.7681 74.6758 -53.7658 -19.1898 0 -852.6659465 3.544E-9 4.687E-5 7.9673235,-2.0233482,-5.9439752,11.2641626,-2.742816,7.7841058 C01 [X(C12H11N3O3)] 0.8619602 -0.5809807 0.3450034 @ -0.000022453 0.000011365 0.000008546 0.000085267 -0.000083258 0.000105196 -0.000025845 0.000056488 0.000013289 0.000021580 0.000048401 -0.000013611 0.000087931 0.000017770 0.000022424 0.000019325 0.000058675 -0.000027020 -0.000048666 -0.000034574 0.000061118 0.000021250 0.000007768 0.000056962 0.000025303 0.000003793 -0.000012500 -0.000007792 -0.000023567 -0.000013948 -0.000092710 -0.000088202 0.000015021 0.000046088 0.000127906 -0.000195336 -0.000041598 0.000033773 -0.000017314 -0.000038082 -0.000056825 0.000049949 0.000002484 0.000032988 0.000008179 0.000037039 -0.000086169 -0.000033434 -0.000078385 0.000033309 -0.000092113 0.000006382 -0.000098907 0.000058414 -0.000034262 0.000030781 0.000023391 0.000028374 0.000021564 -0.000015337 -0.000003830 0.000000329 -0.000005531 0.000002586 0.000006757 -0.000023891 -0.000006276 0.000008922 0.000008054 0.000006091 0.000003397 0.000008899 -0.000001269 -0.000003304 0.000008385 -0.000009447 0.000017210 0.000014051 0.000010415 -0.000037282 -0.000019779 0.000005756 0.000000173 0.000024024 0.000004746 -0.000009279 -0.000016088 234.1466999999999 AuxInfo=1/0/N:18,17,7,8,9,10,13,11,16,15,14,12,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:29OO1O1NN2N2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s4;s1s7;s1s8;s4;s2s11;s11;s5s12;s6s14;s3s13s15;s5;s6s17;s7;s7;s8;s8;s9;s9;s10;s10;s13;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000288301 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H11N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.1466999999999 0 1 AuxInfo=1/0/N:18,17,7,8,9,10,13,11,16,15,14,12,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:29OO1O1NN2N2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s4;s1s7;s1s8;s4;s2s11;s11;s5s12;s6s14;s3s13s15;s5;s6s17;s7;s7;s8;s8;s9;s9;s10;s10;s13;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15951.inp" -scrdir="/scratch/" chk=000288301-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 000288301 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 2 2 2 0 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 (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| 0.000316 0.000093 0.085447 0.027764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.337047e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1267.0378143028 202 476 202 64 64 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 29 29 29 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 0 234.1466999999999 AuxInfo=1/0/N:18,17,7,8,9,10,13,11,16,15,14,12,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:29OO1O1NN2N2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s4;s1s7;s1s8;s4;s2s11;s11;s5s12;s6s14;s3s13s15;s5;s6s17;s7;s7;s8;s8;s9;s9;s10;s10;s13;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.268530 0.000000 6.922283 5.494252 0.000000 2.898108 2.867240 4.832976 0.000000 7.422502 2.770793 4.869127 4.936813 0.000000 8.196432 4.830423 2.833073 5.713825 2.865664 0.000000 2.502096 2.865546 6.167030 1.489624 5.335319 6.688023 0.000000 2.467143 4.319091 5.128161 1.482798 6.285104 6.626305 2.441412 0.000000 1.472485 4.157113 6.719126 2.473573 6.330528 7.492557 1.547177 2.858720 0.000000 1.471475 5.258655 5.775329 2.486486 7.132722 7.422455 2.903049 1.545859 2.420206 0.000000 4.069171 2.442537 3.685402 1.386070 3.809549 4.328138 2.555814 2.509375 3.489124 3.456572 0.000000 5.127876 1.263178 4.244854 2.496573 2.449974 3.821647 3.059870 3.873014 4.187775 4.806424 1.517803 0.000000 4.748275 3.661717 2.386494 2.446941 4.245436 3.772712 3.803000 2.937847 4.466427 3.758629 1.399664 2.505959 0.000000 6.425587 2.407249 3.703164 3.842993 1.371004 2.439111 4.524472 5.085235 5.503578 5.959982 2.581329 1.509070 2.877621 0.000000 6.869941 3.688313 2.431107 4.344616 2.444256 1.369733 5.340861 5.295721 6.178352 6.127057 2.959192 2.562022 2.527469 1.425350 0.000000 6.140938 4.220852 1.275497 3.806526 3.812022 2.479738 5.068048 4.384237 5.753376 5.154980 2.537397 2.969574 1.454119 2.540409 1.511260 0.000000 8.627300 4.121151 5.034731 6.134374 1.360334 2.436266 6.643432 7.404228 7.577804 8.234137 4.899079 3.687901 5.037231 2.319121 2.724645 4.234433 0.000000 8.970955 4.971383 4.191141 6.458909 2.431625 1.361984 7.225221 7.548659 8.090075 8.362142 5.106866 4.224564 4.846004 2.717350 2.319707 3.709992 1.420901 0.000000 3.452477 2.119712 6.316160 2.140661 4.614317 6.359425 1.096877 3.402461 2.196190 3.898851 2.701396 2.623576 4.064559 4.035432 5.076587 5.119775 5.953876 6.704837 0.000000 2.772447 3.367392 6.923814 2.115038 6.041663 7.480822 1.106488 2.684209 2.182577 3.298339 3.317791 3.775065 4.543039 5.282781 6.130901 5.841315 7.373238 7.999024 1.782331 0.000000 2.679606 4.659157 6.047875 2.095785 6.899628 7.447675 2.635873 1.107033 3.188585 2.164028 3.286967 4.460841 3.868160 5.779402 6.110645 5.283906 8.075318 8.309796 3.644358 2.397244 0.000000 3.434839 4.760370 4.446345 2.140962 6.377748 6.269794 3.408366 1.100316 3.884146 2.206691 2.644256 4.096163 2.558054 5.082598 5.016999 3.898613 7.368254 7.319243 4.256353 3.671471 1.785480 0.000000 2.059854 4.675358 7.779075 3.433067 6.945750 8.376658 2.190149 3.829129 1.102185 3.340627 4.457585 4.942777 5.522376 6.274578 7.081716 6.776365 8.223454 8.864061 2.569750 2.494773 3.947821 4.896363 0.000000 2.125846 4.204369 6.278280 2.770633 5.962813 6.983920 2.189678 3.303141 1.111813 2.714153 3.394825 4.038742 4.214941 5.150654 5.741131 5.355954 7.122301 7.574895 2.519520 3.101546 3.917933 4.164923 1.806990 0.000000 2.129456 5.334482 5.193570 2.774728 6.837484 6.895939 3.329551 2.196317 2.715806 1.111001 3.350271 4.696465 3.405818 5.648639 5.673869 4.664747 7.839781 7.869383 4.144714 3.999265 3.094357 2.569564 3.701159 2.535299 0.000000 2.062249 6.281525 6.358818 3.447557 8.157678 8.266470 3.879175 2.198796 3.342962 1.101942 4.411934 5.818700 4.536364 6.944039 7.002315 5.898260 9.230420 9.279750 4.922449 4.076528 2.503988 2.570258 4.112481 3.699374 1.807241 0.000000 4.508762 4.593682 2.559386 2.730121 5.334522 4.608813 4.141032 2.633962 4.569507 3.276939 2.177417 3.518245 1.093817 3.967101 3.483186 2.137098 6.085978 5.783974 4.641237 4.805554 3.613792 1.989761 5.667744 4.364784 2.893602 3.856075 0.000000 9.462006 4.752517 6.108952 7.027724 2.095255 3.425297 7.390607 8.355362 8.325163 9.171977 5.859495 4.543703 6.098525 3.304475 3.819257 5.328600 1.094829 2.199012 6.598838 8.084936 8.982463 8.380470 8.876506 7.871978 8.794397 10.193394 7.157475 0.000000 10.026897 6.040494 4.830260 7.534377 3.420876 2.095534 8.318191 8.585968 9.158600 9.383286 6.172078 5.318970 5.814875 3.812363 3.304131 4.572846 2.197792 1.095168 7.791365 9.093391 9.358546 8.302592 9.931673 8.608529 8.849551 10.278343 6.694033 2.557645 0.000000 C12H11N3O3 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 0 234.1466999999999 AuxInfo=1/0/N:18,17,7,8,9,10,13,11,16,15,14,12,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:29OO1O1NN2N2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s4;s1s7;s1s8;s4;s2s11;s11;s5s12;s6s14;s3s13s15;s5;s6s17;s7;s7;s8;s8;s9;s9;s10;s10;s13;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9101191 0.2546171 0.2099188 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= 8515 NPrTT= 44367 LenC2= 7600 LenP2D= 25464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.03D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -852.394259223668 -852.357237308822 0.037021914847 -852.188386700110 0.168850608712 -850.740591449551 1.447795250559 -850.740595438492 -0.000003988941 -850.023609712240 0.716985726252 -850.974589490684 -0.950979778445 -841.000529930121 9.974059560563 -850.446627631793 -9.446097701672 -849.864915879622 0.581711752171 -852.569942046784 -2.705026167162 -852.466086369934 0.103855676850 -852.519144196526 -0.053057826592 -852.651603027857 -0.132458831330 -852.664345747502 -0.012742719645 -852.665069029312 -0.000723281810 -852.665794183675 -0.000725154363 -852.665909566945 -0.000115383271 -852.665924922176 -0.000015355230 -852.665928522211 -0.000003600036 -852.665929408505 -0.000000886293 -852.665929484788 -0.000000076283 -852.665929493303 -0.000000008516 -852.665929496194 -0.000000002891 -852.665929496646 -0.000000000452 -852.665929496654 -0.000000000007 -852.665929496681 -0.000000000028 -852.665929497 27 8.488117404941e+02 -4.523966970517e+03 1.555451486224e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388115. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.81D-15 1.11D-09 XBig12= 1.23D+03 2.00D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.81D-15 1.11D-09 XBig12= 3.96D+02 2.74D+00. 87 vectors produced by pass 2 Test12= 9.81D-15 1.11D-09 XBig12= 1.40D+00 9.55D-02. 87 vectors produced by pass 3 Test12= 9.81D-15 1.11D-09 XBig12= 9.14D-04 2.81D-03. 74 vectors produced by pass 4 Test12= 9.81D-15 1.11D-09 XBig12= 2.67D-07 4.10D-05. 13 vectors produced by pass 5 Test12= 9.81D-15 1.11D-09 XBig12= 2.39D-11 3.98D-07. 3 vectors produced by pass 6 Test12= 9.81D-15 1.11D-09 XBig12= 3.92D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 438 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.614 15.493 177.039 14.106 2.133 84.558 549.969 175.510 568.327 59.043 42.455 143.368 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1999.300S 2018-04-14T17:02:58.000+02:00 -18.78944 -18.78588 -18.75441 -14.06968 -14.04260 -14.03933 -10.02675 -9.99436 -9.99395 -9.98331 -9.98062 -9.97278 -9.97192 -9.96974 -9.96596 -9.96380 -9.95469 -9.92667 -0.98799 -0.96184 -0.94796 -0.92748 -0.90242 -0.86041 -0.77776 -0.73410 -0.73184 -0.67783 -0.65346 -0.63404 -0.62124 -0.60343 -0.56722 -0.53540 -0.51660 -0.50390 -0.48455 -0.48117 -0.45230 -0.45126 -0.44166 -0.43482 -0.42826 -0.42425 -0.41524 -0.39654 -0.38529 -0.38253 -0.37397 -0.37099 -0.36103 -0.35815 -0.34697 -0.34602 -0.31372 -0.31105 -0.28242 -0.27413 -0.26591 -0.23968 -0.23623 -0.21877 -0.20613 -0.20259 -0.15615 -0.11820 -0.07503 -0.02972 0.00959 0.02654 0.06241 0.07381 0.07768 0.08412 0.09072 0.09679 0.10056 0.10741 0.11875 0.11999 0.12766 0.13014 0.13972 0.14830 0.15267 0.16189 0.16676 0.17415 0.18371 0.18460 0.19217 0.20711 0.21713 0.23205 0.23439 0.24106 0.24377 0.25883 0.26671 0.27699 0.28294 0.28921 0.29561 0.30023 0.30280 0.31399 0.31840 0.32228 0.32688 0.33663 0.34587 0.34738 0.36053 0.36394 0.37159 0.37817 0.38511 0.38908 0.39551 0.40644 0.40996 0.42580 0.43495 0.44305 0.45330 0.46150 0.46477 0.47699 0.49226 0.51649 0.52521 0.53402 0.53804 0.54936 0.56417 0.57663 0.59649 0.61707 0.63347 0.66454 0.67408 0.68288 0.72142 0.72367 0.75375 0.76808 0.79078 0.79425 0.82437 0.83507 0.84307 0.86251 0.87330 0.88833 0.89714 0.91878 0.92683 0.94052 0.95893 0.98518 1.00031 1.02239 1.02746 1.04559 1.06846 1.07792 1.08824 1.09864 1.10320 1.11875 1.12987 1.14770 1.16624 1.20105 1.25659 1.29116 1.33546 1.39096 1.47273 1.50694 1.51492 1.64865 1.68509 1.72471 22.24235 22.36830 22.43590 22.51898 22.54809 22.55290 22.57512 22.58134 22.59030 22.62169 22.66023 22.71697 31.47286 31.51738 31.52555 41.49569 41.51743 41.55965 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 O O O N N N C C C C C C C C C C C C H H H H H H H H H H H -0.231832 -0.156285 -0.189183 -0.161243 0.049857 0.067359 -0.397902 -0.412639 -0.294233 -0.298075 0.455499 -0.040827 -0.522224 -0.007998 -0.040717 0.064357 -0.272054 -0.260873 0.284878 0.235821 0.254479 0.236738 0.233650 0.199970 0.210791 0.232156 0.251973 0.254033 0.254524 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 O O O N N N C C C C C C C C C C C C -0.231832 -0.156285 -0.189183 -0.161243 0.049857 0.067359 0.122797 0.078577 0.139388 0.144872 0.455499 -0.040827 -0.270251 -0.007998 -0.040717 0.064357 -0.018021 -0.006349 0.00000 -8.27761164e-01 -7.12857753e-01 7.66678679e-02 2.64614111e+02 1.54928811e+01 1.77038506e+02 1.41064255e+01 2.13285949e+00 8.45575768e+01 -7.1235 -0.0006 -0.0004 -0.0001 4.6071 10.6460 28.3986 44.9063 57.3133 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 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 27.9248 44.8790 57.1199 71.3626 128.8551 156.0784 197.4270 222.5689 270.9486 280.2377 317.9625 350.9985 370.2304 380.2066 418.5147 435.3277 446.4138 456.4802 464.9373 499.1686 520.9490 590.2790 613.1631 672.5102 683.8331 703.8370 746.7471 787.4889 804.1348 828.6242 831.2254 843.5036 871.3595 875.1760 897.5772 960.5963 964.3395 1000.9337 1021.2045 1041.9746 1046.7134 1064.2196 1067.3824 1106.6259 1136.0273 1174.5597 1188.1843 1215.1747 1236.9193 1246.3893 1263.9051 1268.5052 1307.8124 1320.4309 1329.2668 1336.8034 1342.4972 1359.9392 1364.5643 1411.7823 1418.6516 1447.1236 1457.2193 1462.4002 1475.1646 1492.0244 1494.8219 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