Gaussian 09 GINC-KIMIK2025 CBGUSER 000145806 EM64L-G09RevD.01 21-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 304.1735999999998 0 1 AuxInfo=1/0/N:23,22,20,17,21,18,19,14,13,10,16,11,15,12,7,6,9,8,1,4,5,2,3/E:(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1,23.1/rA:35O1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s1;s6;s2s3;s4s5;;s6;s8s10;;s11s12;s9s13;s7;s10;s11s17;s15s16;s13;s16s20;s10;s13;s14;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19775.inp" -scrdir="/scratch/" chk=000145806.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145806 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 6 7 8 9 10 10 10 11 11 12 13 13 13 14 15 16 16 17 17 18 19 20 20 21 22 22 22 23 23 23 6 8 8 9 9 7 11 16 12 15 12 17 22 14 18 14 15 20 23 24 19 19 21 18 25 26 27 21 28 29 30 31 32 33 34 35 1.2792 1.2537 1.2536 1.2535 1.2537 1.2811 1.4562 1.3984 1.4223 1.4225 1.395 1.3948 1.4948 1.3787 1.3788 1.3949 1.3949 1.3949 1.4947 1.0865 1.3949 1.3949 1.395 1.3947 1.0869 1.0857 1.0878 1.3947 1.0868 1.087 1.098 1.095 1.095 1.095 1.0951 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 7 6 2 2 3 4 4 5 12 12 17 6 6 14 8 8 10 15 15 20 11 11 12 9 9 13 7 7 19 10 10 18 11 11 17 15 15 16 13 13 21 16 16 20 10 10 10 30 30 31 13 13 13 33 33 34 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 7 11 11 16 3 12 12 5 15 15 17 22 22 14 18 18 10 14 14 20 23 23 12 24 24 13 19 19 19 21 21 18 25 25 17 26 26 16 27 27 21 28 28 20 29 29 30 31 32 31 32 32 33 34 35 34 35 35 125.4604 118.6735 115.863 118.2156 122.2091 118.8899 118.901 122.2227 118.8917 118.8857 120.0056 121.3212 118.6731 118.8133 118.8209 122.3657 120.9462 119.0628 119.991 119.9987 121.3474 118.6539 118.8174 119.9775 121.2025 120.9538 119.0445 120.0017 120.0191 119.9846 119.9963 120.0008 121.0499 118.9491 118.8195 122.5546 118.6213 119.9951 121.7063 118.2986 120.0016 121.063 118.9355 120.0067 120.512 119.4813 110.1938 112.0263 112.0227 104.7978 104.8094 112.4742 112.0202 112.0171 110.2017 112.4664 104.8178 104.8034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 11 1 1 7 7 6 6 2 2 3 3 4 4 5 5 17 17 22 22 12 12 22 22 12 12 12 17 17 17 6 6 18 18 6 6 14 14 8 8 10 10 20 20 23 23 15 15 23 23 15 15 15 20 20 20 9 9 13 13 7 7 21 21 7 7 19 19 10 10 25 25 13 13 28 28 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 7 7 11 11 11 11 16 16 12 12 12 12 15 15 15 15 12 12 12 12 17 17 17 17 22 22 22 22 22 22 14 14 14 14 18 18 18 18 14 14 14 14 15 15 15 15 20 20 20 20 23 23 23 23 23 23 19 19 19 19 19 19 19 19 21 21 21 21 18 18 18 18 21 21 21 21 16 16 14 18 14 18 19 21 10 14 10 14 13 19 13 19 8 14 8 14 18 25 18 25 30 31 32 30 31 32 12 24 12 24 17 26 17 26 11 24 11 24 9 19 9 19 21 28 21 28 33 34 35 33 34 35 16 27 16 27 15 27 15 27 20 29 20 29 11 26 11 26 16 29 16 29 -0.4152 -179.7634 -29.3626 150.6049 150.0324 -30.0002 -89.9784 89.9974 179.9863 -0.0101 -0.0227 179.981 -179.9762 -0.0022 0.003 179.9769 -179.9786 0.0177 -0.0459 179.9504 -0.0175 -179.8439 -179.9519 0.2217 -179.9522 -63.6974 63.7809 -0.0187 116.2361 -116.2856 179.9709 -0.6047 0.0046 179.429 -179.9706 -0.767 -0.0044 179.1993 179.9851 0.5681 -0.0112 -179.4283 179.9914 0.0177 -0.012 -179.9857 -0.0179 179.9961 179.9854 -0.0006 -63.7174 63.7407 -179.9982 116.2793 -116.2626 -0.0015 -179.9833 0.0436 -0.0091 -179.9822 179.9765 -0.0495 0.0007 179.9747 -179.9767 0.0377 -0.0009 -179.9865 0.0107 -179.2247 179.8408 0.6054 0.0095 179.9953 179.9958 -0.0185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 210 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 35 35 35 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= 13203 NPrTT= 69154 LenC2= 10373 LenP2D= 33082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.91D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00426 0.00797 0.00836 0.01086 0.01317 0.01402 0.01592 0.01605 0.01895 0.01939 0.01946 0.01995 0.02132 0.02138 0.02149 0.02156 0.02157 0.02161 0.02174 0.02228 0.02239 0.02269 0.02344 0.02398 0.03663 0.04761 0.06263 0.07234 0.07254 0.07267 0.08976 0.09493 0.14991 0.15368 0.15842 0.15970 0.15985 0.15998 0.16001 0.16008 0.16016 0.16024 0.16027 0.16140 0.19125 0.21528 0.22373 0.23225 0.23394 0.24025 0.24355 0.24593 0.24968 0.24991 0.25002 0.25060 0.25095 0.25225 0.26281 0.27092 0.31895 0.32837 0.32948 0.33631 0.33895 0.34204 0.34227 0.34234 0.34325 0.35036 0.35110 0.35135 0.35179 0.35230 0.35361 0.38854 0.39425 0.40483 0.41873 0.42182 0.42729 0.42905 0.44622 0.44938 0.46129 0.46352 0.46486 0.47491 0.47988 0.48973 0.52893 0.59987 0.63028 0.64432 0.75544 0.81227 0.81745 0.81907 0.82414 RFO step: Lambda=-4.19267045D-07. 1 2 3 0.00158510 0.00000170 0.00000000 0.00000082 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.49388 2.43860 2.43981 2.44075 2.43974 2.50056 2.78277 2.67173 2.82006 2.81861 2.69873 2.68978 2.86042 2.64981 2.67085 2.66830 2.70355 2.68603 2.85937 2.06339 2.65703 2.68363 2.70674 2.65527 2.06895 2.06290 2.06421 2.65784 2.07017 2.05863 2.08397 2.08534 2.08567 2.08592 2.08593 2.08407 2.22983 2.04620 2.00715 2.10988 2.15334 2.05770 2.07214 2.15031 2.05931 2.07356 2.01995 2.19535 2.06787 2.05395 2.11739 2.11184 2.12968 2.01198 2.14152 2.01382 2.19602 2.07334 2.07411 2.10563 2.10344 2.13054 2.01718 2.13547 1.96081 2.25765 2.06472 2.14718 2.06072 2.07528 2.07175 2.08798 2.12346 2.10895 2.08729 2.08694 2.16117 2.05544 2.06657 2.08222 2.09446 2.10650 1.91899 1.95202 1.94642 1.90253 1.90161 1.84001 1.95114 1.94793 1.91820 1.83956 1.90237 1.90242 0.00267 -3.13924 0.00448 -3.13488 -3.13683 0.00700 -3.13947 0.00306 3.04827 -0.09188 -0.09677 3.04627 3.08270 -0.05914 -0.06226 3.07909 -3.14103 -0.00099 -0.00487 3.13517 -0.00422 3.13769 -3.14080 0.00111 -3.08960 -0.97339 1.08227 0.04643 2.16264 -2.06489 3.13894 -0.00378 -0.00489 3.13558 3.13925 -0.00131 -0.00003 -3.14059 -3.13760 0.00512 0.00545 -3.13502 3.14154 0.00022 -0.00417 3.13769 -0.00285 3.13923 -3.14063 0.00145 -0.99419 1.06132 -3.10906 2.14315 -2.08452 0.02828 -3.13912 0.00290 0.00222 -3.13894 3.14032 -0.00171 -0.00210 3.13906 3.14021 -0.00009 -0.00039 -3.14069 0.00478 -3.13786 -3.13713 0.00341 0.00298 -3.13992 -3.13910 0.00119 -0.00001 0.00004 0.00004 0.00005 0.00004 -0.00008 -0.00006 -0.00008 -0.00006 -0.00005 0.00001 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00006 0.00001 -0.00004 -0.00001 0.00000 0.00006 -0.00008 -0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00004 0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00010 0.00004 0.00006 -0.00032 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00003 0.00002 0.00002 -0.00002 0.00007 -0.00005 -0.00004 0.00001 0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00003 -0.00001 0.00004 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00005 0.00002 0.00000 -0.00001 -0.00005 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 -0.00004 0.00005 0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00008 -0.00003 0.00009 0.00013 -0.00002 0.00003 -0.00001 -0.00003 -0.00003 -0.00003 0.00004 -0.00001 -0.00003 0.00000 -0.00004 0.00002 -0.00009 -0.00003 0.00000 0.00000 -0.00001 -0.00006 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00005 -0.00014 0.00020 -0.00028 0.00002 -0.00002 0.00000 -0.00008 0.00008 0.00000 -0.00001 0.00001 0.00000 -0.00012 0.00006 0.00005 -0.00001 -0.00002 0.00004 0.00001 0.00007 -0.00008 -0.00005 0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00010 -0.00019 0.00008 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00008 -0.00003 0.00011 -0.00001 0.00005 -0.00004 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00007 0.00009 -0.00016 -0.00001 -0.00001 0.00001 -0.00015 0.00009 0.00006 -0.00053 -0.00079 -0.00126 -0.00147 -0.00103 -0.00124 0.00109 0.00163 0.00023 0.00016 0.00015 0.00008 -0.00062 -0.00053 0.00062 0.00070 0.00007 0.00015 0.00000 0.00007 0.00002 0.00011 0.00009 0.00017 0.00013 0.00022 0.00000 0.00005 0.00015 -0.00008 -0.00003 0.00010 0.00019 0.00032 0.00020 0.00031 -0.00003 0.00009 -0.00018 -0.00031 -0.00025 -0.00038 0.00009 0.00000 0.00008 -0.00001 -0.00011 -0.00008 -0.00010 -0.00007 0.00013 -0.00006 0.00001 0.00012 -0.00008 0.00000 0.00009 -0.00005 0.00018 0.00003 0.00023 0.00037 -0.00025 -0.00011 -0.00042 -0.00039 0.00015 0.00018 -0.00008 -0.00020 -0.00017 -0.00029 0.00004 0.00000 0.00000 -0.00003 0.00008 0.00010 0.00007 0.00012 0.00009 -0.00014 -0.00010 -0.00003 -0.00025 -0.00026 0.00008 0.00009 -0.00008 0.00003 -0.00001 0.00007 0.00008 0.00001 -0.00012 -0.00005 0.00005 0.00017 -0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00005 0.00002 -0.00001 -0.00013 0.00008 0.00000 0.00003 0.00005 -0.00010 -0.00022 0.00029 -0.00007 -0.00018 -0.00010 0.00007 0.00003 0.00003 -0.00012 0.00009 -0.00003 0.00004 -0.00001 0.00020 -0.00031 0.00011 -0.00019 0.00010 0.00009 -0.00016 0.00022 -0.00006 -0.00015 -0.00002 0.00017 0.00001 -0.00006 0.00005 -0.00027 0.00033 -0.00007 -0.00003 -0.00004 0.00007 0.00002 -0.00020 0.00018 0.00003 -0.00018 0.00015 0.00018 -0.00003 -0.00014 -0.00004 -0.00016 0.00020 0.00012 -0.00013 0.00003 0.00017 0.00041 -0.00060 0.00002 -0.00007 0.00011 -0.00058 0.00029 0.00022 -0.00064 0.00005 -0.00082 -0.00114 -0.00144 -0.00175 0.00016 0.00016 -0.00126 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0.00037 2.49392 2.43869 2.43989 2.44087 2.43983 2.50045 2.78259 2.67167 2.81990 2.81847 2.69879 2.68990 2.86033 2.64980 2.67081 2.66835 2.70367 2.68603 2.85922 2.06334 2.65704 2.68382 2.70664 2.65520 2.06896 2.06292 2.06419 2.65783 2.07018 2.05864 2.08381 2.08544 2.08568 2.08597 2.08599 2.08394 2.22956 2.04634 2.00728 2.10943 2.15326 2.05775 2.07217 2.15026 2.05927 2.07365 2.01990 2.19541 2.06786 2.05403 2.11715 2.11201 2.12948 2.01206 2.14164 2.01368 2.19630 2.07320 2.07391 2.10567 2.10360 2.13055 2.01710 2.13553 1.96064 2.25780 2.06474 2.14714 2.06069 2.07536 2.07175 2.08776 2.12368 2.10890 2.08709 2.08720 2.16134 2.05546 2.06639 2.08218 2.09432 2.10669 1.91914 1.95186 1.94645 1.90277 1.90211 1.83925 1.95116 1.94785 1.91832 1.83883 1.90275 1.90270 0.00150 -3.13999 0.00239 -3.13749 -3.13929 0.00401 -3.13822 0.00485 3.04724 -0.09311 -0.09789 3.04495 3.08240 -0.05900 -0.06157 3.08021 -3.14080 -0.00054 -0.00481 3.13545 -0.00412 3.13797 -3.14055 0.00155 -3.08926 -0.97276 1.08186 0.04659 2.16310 -2.06548 3.13885 -0.00347 -0.00444 3.13641 3.13986 -0.00033 0.00004 -3.14016 -3.13812 0.00421 0.00473 -3.13613 -3.14140 -0.00001 -0.00370 3.13769 -0.00298 3.13906 -3.14097 0.00106 -0.99409 1.06045 -3.10954 2.14349 -2.08515 0.02804 -3.13909 0.00287 0.00270 -3.13853 3.14044 -0.00151 -0.00245 3.13878 3.13965 -0.00074 -0.00039 -3.14077 0.00443 -3.13858 -3.13767 0.00250 0.00323 -3.13959 -3.13881 0.00156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000037 0.009390 0.001585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.850259e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 6 7 8 9 10 10 10 11 11 12 13 13 13 14 15 16 16 17 17 18 19 20 20 21 22 22 22 23 23 23 6 8 8 9 9 7 11 16 12 15 12 17 22 14 18 14 15 20 23 24 19 19 21 18 25 26 27 21 28 29 30 31 32 33 34 35 1.3197 1.2905 1.2911 1.2916 1.2911 1.3232 1.4726 1.4138 1.4923 1.4915 1.4281 1.4234 1.5137 1.4022 1.4134 1.412 1.4307 1.4214 1.5131 1.0919 1.406 1.4201 1.4323 1.4051 1.0948 1.0916 1.0923 1.4065 1.0955 1.0894 1.1028 1.1035 1.1037 1.1038 1.1038 1.1028 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 7 6 2 2 3 4 4 5 12 12 17 6 6 14 8 8 10 15 15 20 11 11 12 9 9 13 7 7 19 10 10 18 11 11 17 15 15 16 13 13 21 16 16 20 10 10 10 30 30 31 13 13 13 33 33 34 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 7 11 11 16 3 12 12 5 15 15 17 22 22 14 18 18 10 14 14 20 23 23 12 24 24 13 19 19 19 21 21 18 25 25 17 26 26 16 27 27 21 28 28 20 29 29 30 31 32 31 32 32 33 34 35 34 35 35 127.7599 117.2385 115.0015 120.8871 123.3773 117.8974 118.725 123.2038 117.9897 118.8062 115.7345 125.7844 118.4804 117.6827 121.3174 120.9998 122.0219 115.2781 122.6999 115.3837 125.8224 118.7935 118.838 120.6436 120.5183 122.071 115.5757 122.3533 112.3463 129.3537 118.3 123.0244 118.0707 118.9049 118.7023 119.6322 121.6655 120.834 119.593 119.573 123.8261 117.768 118.4058 119.3026 120.0036 120.6937 109.9499 111.8428 111.5215 109.0069 108.9543 105.4247 111.7921 111.6084 109.9046 105.3989 108.9977 109.0005 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 11 1 1 7 7 6 6 2 2 3 3 4 4 5 5 17 17 22 22 12 12 22 22 12 12 12 17 17 17 6 6 18 18 6 6 14 14 8 8 10 10 20 20 23 23 15 15 23 23 15 15 15 20 20 20 9 9 13 13 7 7 21 21 7 7 19 19 10 10 25 25 13 13 28 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 7 7 11 11 11 11 16 16 12 12 12 12 15 15 15 15 12 12 12 12 17 17 17 17 22 22 22 22 22 22 14 14 14 14 18 18 18 18 14 14 14 14 15 15 15 15 20 20 20 20 23 23 23 23 23 23 19 19 19 19 19 19 19 19 21 21 21 21 18 18 18 18 21 21 21 16 16 14 18 14 18 19 21 10 14 10 14 13 19 13 19 8 14 8 14 18 25 18 25 30 31 32 30 31 32 12 24 12 24 17 26 17 26 11 24 11 24 9 19 9 19 21 28 21 28 33 34 35 33 34 35 16 27 16 27 15 27 15 27 20 29 20 29 11 26 11 26 16 29 16 0.1531 -179.8654 0.2564 -179.6152 -179.727 0.4013 -179.8784 0.1755 174.6528 -5.2642 -5.5446 174.5383 176.6259 -3.3884 -3.5671 176.4186 -179.9678 -0.0569 -0.2788 179.6321 -0.2417 179.7765 -179.9546 0.0636 -177.0209 -55.7713 62.0093 2.6603 123.9099 -118.3095 179.8479 -0.2166 -0.2801 179.6554 179.8657 -0.0752 -0.0017 -179.9426 -179.7712 0.2932 0.3123 -179.6233 -180.0028 0.0125 -0.2389 179.7764 -0.163 179.8647 -179.9446 0.0832 -56.963 60.8091 -178.136 122.7936 -119.4343 1.6206 -179.8585 0.1663 0.1271 -179.848 179.9268 -0.098 -0.1205 179.8546 179.921 -0.0049 -0.0223 -179.9483 0.274 -179.7864 -179.7444 0.1952 0.1706 -179.904 -179.8573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.1735999999998 AuxInfo=1/0/N:23,22,20,17,21,18,19,14,13,10,16,11,15,12,7,6,9,8,1,4,5,2,3/E:(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1,23.1/rA:35O1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s1;s6;s2s3;s4s5;;s6;s8s10;;s11s12;s9s13;s7;s10;s11s17;s15s16;s13;s16s20;s10;s13;s14;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.898629 0.000000 6.273161 2.195186 0.000000 5.496124 10.226255 11.182941 0.000000 6.415440 11.313137 12.522407 2.195213 0.000000 1.279238 4.988676 5.983621 5.532750 6.614849 0.000000 2.275783 6.124021 6.959757 4.971292 5.961199 1.281104 0.000000 5.070176 1.253703 1.253640 10.135862 11.387997 4.868527 5.911151 0.000000 5.387652 10.260721 11.374650 1.253517 1.253693 5.495520 4.847381 10.266400 0.000000 4.955355 3.577636 2.747262 9.098567 10.585433 4.212939 4.909225 2.451381 9.377697 0.000000 2.354692 4.085891 4.692827 6.680775 7.959234 1.456193 2.321485 3.684092 6.793066 2.756746 0.000000 4.172127 2.305970 2.306049 8.948799 10.273764 3.717352 4.669367 1.422256 9.115464 1.394978 2.387583 0.000000 4.799662 9.525430 10.836566 3.577685 2.747363 4.924737 4.188193 9.666608 2.451649 9.053849 6.339441 8.612525 0.000000 2.798767 2.708269 3.562058 7.798817 8.997363 2.440622 3.518661 2.428143 7.873284 2.415973 1.378728 1.394873 7.285549 0.000000 4.371201 9.228265 10.390641 2.306051 2.306128 4.417482 3.694033 9.258421 1.422501 8.449858 5.782255 8.122060 1.394935 6.841272 0.000000 2.691125 7.167959 8.220462 4.102696 4.721036 2.300141 1.398375 7.111725 3.708859 6.286695 3.620479 5.948970 2.789819 4.697913 2.416057 0.000000 4.704484 4.721990 4.140796 8.138368 9.693292 3.717293 4.120387 3.723950 8.467138 1.394805 2.387493 2.416091 8.287032 2.789746 7.594140 5.507890 0.000000 3.543992 4.930898 4.951296 6.853952 8.328622 2.440765 2.749008 4.211900 7.112847 2.415777 1.378784 2.789770 6.897942 2.416029 6.205562 4.125409 1.394683 0.000000 3.348078 8.092145 9.112456 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243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13269 0.85888 0.98250 0.94094 1.32833 1.01665 0.96592 0.42014 0.32075 0.26416 1.13268 0.85887 0.98614 0.92161 1.35379 0.94883 1.01710 0.42192 0.22653 0.32073 1.13267 0.85887 0.98523 0.92705 0.94518 1.26835 1.11222 0.19276 0.38226 0.37491 1.13266 0.85889 0.98471 0.91880 1.30459 0.95440 1.06464 0.40324 0.23336 0.34453 1.13266 0.85888 0.98444 0.92625 0.92138 1.27059 1.13556 0.18259 0.38655 0.38689 1.15949 0.83054 0.88024 0.65438 1.02371 0.99481 0.96915 0.20062 0.27498 0.13271 1.15969 0.83027 0.88017 0.80766 0.92828 0.99657 1.00343 -0.00834 0.28645 0.20986 1.15951 0.83050 0.89659 0.58761 0.99551 0.99093 0.98789 0.11568 0.14981 0.26038 1.15952 0.83050 0.89688 0.58848 0.98728 0.99115 0.99471 0.10709 0.15482 0.26688 1.17439 0.81386 0.76808 0.34769 0.94921 0.87351 0.77193 -0.05906 -0.10492 0.08622 1.17429 0.81394 0.76941 0.28328 0.81026 0.92636 0.88424 -0.09141 -0.15850 0.09339 1.17423 0.81384 0.76257 0.34120 0.87508 0.89087 0.87192 -0.09180 -0.03295 0.14561 1.17436 0.81389 0.76451 0.35057 0.93226 0.87469 0.79593 -0.06838 -0.10132 0.09107 1.17430 0.81392 0.75456 0.57797 0.91827 0.93465 0.79466 0.19080 0.20323 0.18274 1.17424 0.81385 0.76370 0.32836 0.89442 0.88836 0.85342 -0.07876 -0.02473 0.13886 1.17426 0.81395 0.76289 0.34979 0.85341 0.91219 0.86311 -0.08872 -0.11183 0.09291 1.17435 0.81399 0.75396 0.54994 0.91763 0.91071 0.80808 0.04935 0.18068 0.22036 1.17436 0.81395 0.76125 0.54473 0.96651 0.89228 0.77411 0.12515 0.14006 0.17028 1.17431 0.81395 0.75297 0.56200 0.90890 0.92432 0.80994 0.16942 0.20556 0.20056 1.17435 0.81402 0.75511 0.53084 0.91365 0.90586 0.81540 0.08685 0.18785 0.19744 1.17437 0.81397 0.75812 0.54776 0.93658 0.87944 0.80973 0.13942 0.11998 0.19938 1.17415 0.81424 0.72665 0.71494 0.87913 0.93216 0.94094 0.12104 0.23203 0.24425 1.17415 0.81424 0.72683 0.71168 0.87565 0.93047 0.94393 0.12716 0.23307 0.24401 0.50142 0.16117 0.51618 0.21989 0.51079 0.19664 0.50757 0.19950 0.51716 0.22640 0.51566 0.22961 0.51713 0.26355 0.50730 0.23416 0.50722 0.23308 0.50851 0.23856 0.50817 0.23632 0.51756 0.26824 1.6371 0.7754 5.1633 5.4719 -158.6500 -130.1699 -135.4096 35.1216 -1.9183 -1.5919 -17.2401 11.2399 6.0003 35.1216 -1.9183 -1.5919 -5.9108 0.8274 -9.3114 5.8978 4.5738 120.6236 9.9941 -3.6343 32.8486 -21.5605 -14737.8971 -1258.4315 -640.8693 916.0791 -75.0150 74.2118 3.6626 -8.0515 -5.9397 -2460.7881 -2309.3337 -313.5916 21.9016 -10.0671 37.5023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.1735999999998 AuxInfo=1/0/N:23,22,20,17,21,18,19,14,13,10,16,11,15,12,7,6,9,8,1,4,5,2,3/E:(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1,23.1/rA:35O1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s1;s6;s2s3;s4s5;;s6;s8s10;;s11s12;s9s13;s7;s10;s11s17;s15s16;s13;s16s20;s10;s13;s14;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.670438 0.000000 6.232404 2.272749 0.000000 6.942194 11.015833 11.685684 0.000000 7.653010 12.135954 13.131546 2.271861 0.000000 1.319704 4.957619 6.080085 6.130512 7.186638 0.000000 2.373029 6.231586 7.166159 4.812585 5.979520 1.323238 0.000000 4.968642 1.290451 1.291093 10.715706 12.046389 4.910653 6.067575 0.000000 6.637952 11.004584 11.912530 1.291589 1.291056 6.047632 4.794951 10.853688 0.000000 5.054099 3.695695 2.873374 9.133256 10.803110 4.332148 5.056197 2.554716 9.535460 0.000000 2.385173 4.106360 4.811525 6.974812 8.323077 1.472579 2.359352 3.751469 7.112061 2.859991 0.000000 4.140891 2.386284 2.397062 9.306474 10.739863 3.756959 4.781936 1.492313 9.518002 1.428105 2.422800 0.000000 5.283750 9.940521 11.278083 3.700737 2.875339 5.203134 4.302411 10.083209 2.556862 9.355489 6.579855 8.955452 0.000000 2.728898 2.704759 3.628438 8.349634 9.601349 2.460342 3.627420 2.453634 8.421643 2.492390 1.402218 1.412004 7.651668 0.000000 5.258559 9.754647 10.836470 2.387703 2.397349 4.821547 3.674016 9.714503 1.491542 8.651110 6.033358 8.455769 1.430658 7.261759 0.000000 2.862199 7.297224 8.445957 4.127622 4.846558 2.381303 1.413819 7.291015 3.780798 6.456937 3.691632 6.090971 2.899546 4.838611 2.457752 0.000000 4.809580 4.798577 4.286890 7.845026 9.626685 3.787535 4.170495 3.813192 8.343759 1.423368 2.424745 2.414679 8.434113 2.810524 7.585799 5.580093 0.000000 3.683900 4.990028 5.094000 6.660700 8.324281 2.515880 2.766490 4.301167 7.052532 2.486014 1.413352 2.811323 7.032566 2.450550 6.218153 4.175074 1.405106 0.000000 4.261705 8.552646 9.508764 2.708645 3.626863 3.595924 2.354218 8.421675 2.452012 7.257234 4.698231 7.117948 2.485290 5.980282 1.406042 1.420114 6.179773 4.814462 0.000000 4.184801 8.846153 10.358281 4.796357 4.286353 4.394762 3.805884 9.119858 3.809538 8.703801 5.852336 8.118974 1.421384 6.750956 2.410510 2.449837 7.957074 6.560261 2.794063 0.000000 2.816926 7.486965 8.955081 4.999091 5.104375 3.001490 2.572686 7.721438 4.309321 7.326027 4.467863 6.713284 2.494839 5.344742 2.820356 1.432344 6.642775 5.262563 2.448879 1.406470 0.000000 6.548164 4.388859 2.738977 10.363374 12.143938 5.844230 6.520938 3.104724 10.863470 1.513669 4.371684 2.618913 10.823063 3.911469 10.060012 7.930312 2.524274 3.842734 8.657028 10.207166 8.834492 0.000000 6.667193 11.337153 12.749457 4.395616 2.742068 6.687990 5.815405 11.539227 3.108435 10.867420 8.082510 10.444646 1.513114 9.122894 2.621115 4.410604 9.943143 8.542899 3.904781 2.526193 3.850381 12.336147 0.000000 2.374451 2.334220 3.920033 8.788141 9.816071 2.667912 3.976206 2.635623 8.704969 3.476564 2.172379 2.179876 7.615542 1.091899 7.429578 4.972024 3.902403 3.441596 6.256385 6.558249 5.180202 4.796184 9.027955 0.000000 5.786182 5.784307 4.974128 7.906378 9.848192 4.670303 4.822982 4.708966 8.558804 2.165932 3.414671 3.408877 8.954930 3.905338 7.973592 6.192320 1.094841 2.158742 6.581467 8.625327 7.374309 2.685208 10.444570 4.997217 0.000000 4.040596 6.047840 6.171248 5.668955 7.451026 2.736029 2.434732 5.392127 6.165175 3.476939 2.171388 3.902877 6.449424 3.432656 5.480528 3.733364 2.185507 1.091641 4.081657 6.182199 5.004796 4.709780 7.937107 4.334545 2.507546 0.000000 4.772847 8.697768 9.399177 2.321068 3.905381 3.845453 2.522236 8.404320 2.619418 6.934519 4.657983 7.011182 3.465353 6.029231 2.164966 2.177404 5.724715 4.448574 1.092333 3.886321 3.442352 8.245593 4.783585 6.485440 5.963471 3.546002 0.000000 4.632140 9.186083 10.864002 5.783134 4.973540 5.101135 4.713288 9.597076 4.705766 9.432102 6.573621 8.720649 2.161320 7.320526 3.404899 3.435919 8.794504 7.417303 3.889526 1.095484 2.155034 10.944904 2.684367 6.977917 9.526971 7.133190 4.981798 0.000000 2.149992 6.732735 8.380928 6.060544 6.175314 2.798792 2.877509 7.113279 5.398611 7.064959 4.238965 6.265315 3.473816 4.857538 3.909693 2.190640 6.584483 5.276140 3.440498 2.174651 1.089381 8.576646 4.700665 4.497138 7.433566 5.243643 4.350332 2.483824 0.000000 7.133069 5.453030 3.831469 10.169394 12.079695 6.268033 6.747307 4.178375 10.790272 2.155557 4.820829 3.498709 11.008271 4.645942 10.123437 8.157741 2.578165 3.983093 8.719298 10.524417 9.193038 1.102787 12.515479 5.623662 2.267029 4.652217 8.179768 11.337103 9.057522 0.000000 6.951305 4.287773 2.498648 11.053853 12.802626 6.356910 7.114394 3.066934 11.525440 2.179883 4.910090 2.944510 11.393399 4.282921 10.682099 8.505448 3.289359 4.526626 9.289215 10.721049 9.338941 1.103516 12.900969 5.048306 3.494078 5.425013 8.920914 11.414872 9.016082 1.796263 0.000000 6.963896 4.401564 2.514050 11.008710 12.748379 6.352002 7.092258 3.137448 11.479821 2.176020 4.904766 2.976957 11.371383 4.304875 10.648345 8.485192 3.253281 4.496980 9.254682 10.711878 9.332549 1.103690 12.879632 5.085204 3.438198 5.383411 8.875566 11.414275 9.022341 1.795816 1.756063 0.000000 7.310467 11.950584 13.314081 4.316159 2.506584 7.252607 6.313175 12.115919 3.084710 11.340907 8.605859 10.983830 2.179000 9.690839 2.952730 4.947699 10.363306 8.978554 4.281708 3.283936 4.528941 12.787093 1.103824 9.644784 10.805818 8.313395 5.042789 3.482965 5.409413 12.913063 13.314418 13.401644 0.000000 7.289579 11.941692 13.284960 4.386574 2.512239 7.242880 6.312310 12.098986 3.127514 11.340053 8.600305 10.973778 2.176720 9.677996 2.972934 4.945020 10.370497 8.984405 4.295333 3.262401 4.511381 12.789084 1.103829 9.624873 10.820586 8.326921 5.065318 3.449090 5.384647 12.928648 13.425152 13.282496 1.756116 0.000000 6.735118 11.367587 12.935211 5.460696 3.834772 6.967280 6.266706 11.690475 4.182280 11.253713 8.414485 10.700138 2.154539 9.332151 3.500869 4.857192 10.436513 9.031746 4.637932 2.581848 3.988230 12.748725 1.102845 9.108195 11.025246 8.532097 5.611658 2.267544 4.636325 13.013428 13.271385 13.262931 1.796458 1.796493 0.000000 0.7326175 0.0895350 0.0798760 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= 236 236 237 237 237 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13203 NPrTT= 69154 LenC2= 10239 LenP2D= 32486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.83D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 236 236 236 236 236 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1133.42966481326 -1133.65106819820 -0.221403384940 -1133.61949509363 0.031573104573 -1130.63103168446 2.988463409170 -1130.63107616926 -0.000044484803 -1130.89334254059 -0.262266371325 -1122.62387165524 8.269470885346 -1120.98385352554 1.640018129705 -1133.19568739353 -12.211833867991 -1127.64419316569 5.551494227834 -1133.76911021202 -6.124917046331 -1133.92252589714 -0.153415685117 -1133.94494682344 -0.022420926298 -1134.12335806540 -0.178411241964 -1134.13991766135 -0.016559595950 -1134.14320322207 -0.003285560718 -1134.14367339543 -0.000470173357 -1134.14401299904 -0.000339603614 -1134.14404613587 -0.000033136829 -1134.14405186610 -0.000005730230 -1134.14405544361 -0.000003577510 -1134.14405978716 -0.000004343549 -1134.14406177296 -0.000001985804 -1134.14406224748 -0.000000474519 -1134.14406228174 -0.000000034252 -1134.14406228744 -0.000000005702 -1134.14406228781 -0.000000000377 -1134.14406228785 -0.000000000030 -1134.14406228789 -0.000000000041 -1134.14406229 29 1.131019317619e+03 -6.234852061196e+03 2.177425821455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.44103254e-01 3.05070823e-01 2.03139987e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001088518 -0.022692704 -0.030926801 -0.019204468 -0.042965230 -0.022864594 0.048055959 0.009493617 0.003546320 0.024493306 0.043984559 -0.018972999 -0.048623466 -0.008130491 -0.007962254 0.011607748 -0.002307716 -0.004680244 0.002004704 0.026630660 0.038791485 -0.002223612 -0.003332692 -0.001499531 0.003905359 0.000113187 0.001128286 0.028891571 0.013422605 0.006837568 -0.012695923 -0.005251712 -0.001129471 -0.027404217 0.010410843 0.006919477 -0.028532362 -0.013123723 -0.000351800 -0.001446915 -0.018641053 -0.011308032 0.024831924 -0.009739120 0.013461662 -0.008004571 -0.001650648 -0.009458183 -0.010678805 0.001862626 0.001058236 0.002094623 0.025876480 0.013218715 0.010517223 0.013611707 -0.004127271 0.010364237 -0.000453273 0.004299706 0.001611599 -0.014226965 0.009497008 0.002859050 0.024257137 0.013090957 -0.007028943 -0.023620295 0.011825851 0.000240907 -0.003416819 -0.003594809 0.003883120 0.003125156 0.001208040 -0.007246114 -0.001743082 0.000840626 -0.002898811 0.003935942 -0.003503460 -0.004213626 -0.003167400 0.000725595 0.005222759 -0.001934476 0.002255126 -0.004970538 0.006580842 0.003776198 0.006801871 -0.005071886 -0.005306305 0.006929380 -0.006987992 -0.001758410 -0.005587440 0.005040333 -0.006656192 -0.006322310 0.006935593 -0.003304735 0.003855301 -0.006824006 0.004924234 0.048623466 0.014829071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1134.19455367210 -1134.19460100421 -0.000047332103 -1134.19458792265 0.000013081557 -1134.19460151763 -0.000013594978 -1134.19460200503 -0.000000487406 -1134.19460203323 -0.000000028201 -1134.19460208478 -0.000000051544 -1134.19460208987 -0.000000005090 -1134.19460208991 -0.000000000037 -1134.19460208994 -0.000000000039 -1134.19460208996 -0.000000000011 -1134.19460209 11 1.129199951201e+03 -6.142534388435e+03 2.132617493849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811834 -18.810763 -18.808856 -18.807503 -18.797922 -14.223819 -14.220563 -14.194290 -14.070417 -9.996773 -9.994714 -9.990090 -9.984045 -9.975968 -9.968798 -9.957261 -9.956852 -9.951203 -9.950019 -9.944529 -9.942199 -9.917906 -9.913399 -1.122157 -1.118737 -1.075892 -0.965770 -0.962210 -0.910399 -0.847212 -0.832057 -0.788194 -0.754602 -0.748943 -0.742367 -0.697892 -0.680081 -0.664335 -0.637298 -0.617092 -0.584326 -0.583825 -0.577464 -0.533797 -0.516730 -0.491297 -0.482876 -0.480470 -0.478213 -0.474411 -0.468300 -0.467879 -0.459970 -0.456853 -0.448254 -0.441678 -0.434304 -0.423803 -0.413882 -0.400214 -0.395495 -0.378928 -0.371631 -0.366563 -0.362602 -0.361155 -0.355599 -0.351760 -0.347839 -0.296517 -0.285660 -0.282144 -0.277604 -0.277101 -0.270809 -0.267995 -0.267157 -0.264595 -0.248080 -0.244996 -0.243086 -0.231788 -0.150126 -0.146642 -0.144316 -0.073621 -0.068216 -0.062064 -0.037020 0.033478 0.043839 0.060255 0.060875 0.070315 0.081650 0.083677 0.091533 0.097524 0.110036 0.116383 0.122286 0.126425 0.129863 0.133648 0.135569 0.144323 0.151898 0.154147 0.157055 0.161503 0.165153 0.177616 0.181047 0.189728 0.200905 0.217397 0.219389 0.220274 0.222217 0.224510 0.236222 0.250431 0.253818 0.261663 0.265996 0.273310 0.279136 0.291648 0.295931 0.297249 0.301871 0.302396 0.311366 0.315077 0.322256 0.326795 0.331899 0.334368 0.340777 0.346343 0.348532 0.357465 0.363108 0.368052 0.369565 0.377739 0.379887 0.382288 0.384241 0.386350 0.391250 0.399692 0.408556 0.460424 0.464151 0.466927 0.479123 0.480161 0.491760 0.502486 0.521070 0.526995 0.528098 0.533889 0.544767 0.552995 0.570847 0.575949 0.578995 0.584523 0.590824 0.600800 0.609046 0.620380 0.621652 0.628998 0.645763 0.662275 0.668574 0.673330 0.689252 0.701177 0.715539 0.724251 0.732353 0.743858 0.747056 0.783789 0.800726 0.822588 0.844942 0.856097 0.862238 0.884338 0.890142 0.896050 0.911140 0.926210 0.932639 0.961373 0.974062 0.979066 0.990910 1.004455 1.037374 1.052712 1.070978 1.073480 1.075612 1.076495 1.089178 1.107803 1.147404 1.149138 1.214529 1.247015 1.293999 1.299331 1.301092 1.334400 1.362795 1.379867 1.399448 1.426998 1.448909 1.506962 1.569393 1.579493 1.698443 1.739045 1.764385 22.231076 22.243690 22.515390 22.522320 22.541672 22.549197 22.601069 22.605738 22.634045 22.639972 22.659871 22.663563 22.737538 22.744087 31.328191 31.333366 31.371875 31.540973 41.442892 41.445776 41.522063 41.544472 41.551446 29.116520 29.116626 29.116539 29.116688 29.117280 22.046930 22.046960 22.046199 22.044419 15.954139 15.954463 15.954055 15.955368 15.956051 15.956013 15.953848 15.952444 15.954295 15.952503 15.954167 15.954272 15.955446 15.955491 2.497359 2.496922 2.333523 2.818739 2.819059 2.394608 1.602902 1.620058 1.818305 1.844587 1.743768 1.654302 1.629036 1.737630 1.967175 1.802390 1.698151 1.581600 1.765786 1.500540 2.223093 2.203063 2.085171 1.749680 1.812352 1.700688 1.736530 1.591962 1.635658 1.998847 1.537194 1.873936 2.252000 1.919994 1.292887 1.303856 1.017742 1.015600 1.323230 1.294644 1.064962 1.466108 1.465931 1.363153 1.184017 1.391032 1.502397 2.097941 1.784452 2.110493 2.210357 1.428701 1.539945 2.245653 2.374689 2.554673 2.561284 2.463525 1.765381 2.382196 2.282290 2.297660 1.612752 1.644736 1.815961 2.027443 2.798743 2.741551 2.795861 2.088568 1.889301 1.584202 1.445075 1.938525 1.826415 1.867966 1.724274 1.250624 1.691094 1.558148 1.526619 1.683934 1.932929 1.897331 1.934995 0.973305 0.933386 1.881231 2.281851 2.508863 2.184725 2.015614 1.413114 1.413442 1.587728 2.212483 1.413881 2.444345 1.412590 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0.72913 0.17426 0.18772 0.20456 1.17440 0.81402 0.75412 0.55935 0.91590 0.93705 0.75966 0.05421 0.13461 0.24821 1.17443 0.81398 0.76034 0.55619 0.94831 0.93297 0.71608 0.08596 0.10565 0.21753 1.17418 0.81430 0.72606 0.72443 0.88304 0.91399 0.93999 0.13732 0.21398 0.24047 1.17418 0.81430 0.72620 0.72332 0.86366 0.93437 0.93825 0.12604 0.22705 0.24007 0.49599 0.16263 0.51368 0.23594 0.50690 0.19602 0.50270 0.19185 0.51394 0.24104 0.50464 0.17922 0.51246 0.26892 0.50288 0.23982 0.50252 0.23593 0.50306 0.24104 0.50284 0.23834 0.51238 0.26951 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.270743 -0.195101 -0.196257 -0.203861 -0.197477 -0.100230 -0.071666 0.021009 0.019183 0.391948 0.419902 0.239772 0.390231 -0.523495 0.237734 0.227788 -0.338784 -0.349121 -0.528377 -0.351518 -0.311452 -0.767762 -0.767445 0.341379 0.250384 0.297077 0.305445 0.245014 0.316145 0.218615 0.257296 0.261550 0.255892 0.258813 0.218110 0.00000 -1.19154276e-01 3.55246226e-01 2.95978676e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3029 0.9029 0.0752 0.9554 -158.2611 -136.9060 -131.7310 45.2656 0.8008 0.3395 -15.9617 5.3933 10.5684 45.2656 0.8008 0.3395 -80.8193 11.4319 -86.7244 10.7215 -6.8864 -27.1088 -1.6175 4.1246 -30.9639 11.4668 -15811.9225 -1846.7416 -180.9156 1531.8490 11.1323 428.9922 -9.7466 -9.8534 -11.9786 -2842.0663 -2272.6862 -344.9583 -3.6449 4.4919 -6.2165 0 -1134.1946021 7.574E-9 4.933E-5 -11.8671509,4.0098197,7.8573312,33.653889,0.5953769,0.2524333 C01 [X(C14H12N4O5)] -0.1191543 0.3552462 0.0295979 @ -0.000059201 0.000011329 0.000020037 -0.000002773 -0.000041446 0.000005443 0.000035141 0.000013008 -0.000027985 0.000024888 0.000041303 0.000049410 -0.000041557 0.000002651 0.000051799 0.000007030 0.000029715 -0.000076046 -0.000010298 0.000054517 0.000088077 -0.000066501 0.000079396 0.000043936 0.000051592 -0.000081171 -0.000133906 0.000089505 -0.000027749 -0.000002196 0.000009450 -0.000003925 0.000033651 0.000004772 -0.000026793 0.000008762 -0.000095774 -0.000002924 0.000019480 -0.000019623 -0.000054389 0.000009811 0.000010330 0.000068163 0.000000483 0.000078979 -0.000182750 -0.000065253 -0.000070858 0.000009668 0.000015355 0.000027239 0.000019076 -0.000048592 0.000000320 0.000076125 0.000022002 0.000013531 0.000035927 0.000002433 -0.000008796 0.000032229 0.000013852 -0.000107790 0.000133759 -0.000038982 0.000101929 -0.000157131 0.000006640 -0.000010405 0.000010879 -0.000033304 0.000006256 0.000002239 -0.000021677 -0.000020454 -0.000019426 0.000031079 -0.000024204 0.000001246 0.000005465 0.000014035 -0.000009026 0.000013385 0.000031941 -0.000003970 -0.000016255 -0.000004648 -0.000041947 0.000015120 0.000044388 -0.000040971 -0.000013593 0.000038066 -0.000044814 0.000033799 -0.000032802 0.000044201 -0.000024720 -0.000029006 0.000046597 0.000019668 0.000015300 0.000026404 -0.000007176 304.1735999999998 AuxInfo=1/0/N:23,22,20,17,21,18,19,14,13,10,16,11,15,12,7,6,9,8,1,4,5,2,3/E:(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1,23.1/rA:35O1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s1;s6;s2s3;s4s5;;s6;s8s10;;s11s12;s9s13;s7;s10;s11s17;s15s16;s13;s16s20;s10;s13;s14;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000145806 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H12N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.1735999999998 0 1 AuxInfo=1/0/N:23,22,20,17,21,18,19,14,13,10,16,11,15,12,7,6,9,8,1,4,5,2,3/E:(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1,23.1/rA:35O1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s1;s6;s2s3;s4s5;;s6;s8s10;;s11s12;s9s13;s7;s10;s11s17;s15s16;s13;s16s20;s10;s13;s14;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22433.inp" -scrdir="/scratch/" chk=000145806-Freq.chk nprocshared=8 mem=21GB #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 000145806 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000209 0.000051 0.197434 0.029145 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.922834e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1746.5223397861 254 600 254 82 82 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.1735999999998 AuxInfo=1/0/N:23,22,20,17,21,18,19,14,13,10,16,11,15,12,7,6,9,8,1,4,5,2,3/E:(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1,23.1/rA:35O1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s1;s6;s2s3;s4s5;;s6;s8s10;;s11s12;s9s13;s7;s10;s11s17;s15s16;s13;s16s20;s10;s13;s14;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.670438 0.000000 6.232404 2.272749 0.000000 6.942193 11.015833 11.685684 0.000000 7.653009 12.135954 13.131545 2.271860 0.000000 1.319704 4.957619 6.080085 6.130512 7.186638 0.000000 2.373029 6.231587 7.166159 4.812585 5.979520 1.323238 0.000000 4.968643 1.290452 1.291093 10.715706 12.046389 4.910653 6.067576 0.000000 6.637951 11.004584 11.912530 1.291589 1.291056 6.047632 4.794951 10.853688 0.000000 5.054099 3.695695 2.873374 9.133256 10.803109 4.332148 5.056198 2.554716 9.535460 0.000000 2.385173 4.106360 4.811525 6.974812 8.323077 1.472579 2.359353 3.751469 7.112061 2.859991 0.000000 4.140891 2.386284 2.397062 9.306473 10.739863 3.756959 4.781936 1.492314 9.518002 1.428105 2.422799 0.000000 5.283750 9.940521 11.278082 3.700737 2.875339 5.203134 4.302411 10.083209 2.556862 9.355488 6.579855 8.955451 0.000000 2.728898 2.704759 3.628438 8.349634 9.601348 2.460341 3.627420 2.453634 8.421643 2.492391 1.402218 1.412004 7.651667 0.000000 5.258559 9.754647 10.836470 2.387704 2.397349 4.821547 3.674015 9.714503 1.491542 8.651110 6.033358 8.455769 1.430658 7.261759 0.000000 2.862198 7.297223 8.445957 4.127622 4.846558 2.381303 1.413818 7.291015 3.780799 6.456938 3.691632 6.090970 2.899546 4.838611 2.457752 0.000000 4.809580 4.798577 4.286890 7.845026 9.626685 3.787535 4.170496 3.813192 8.343759 1.423368 2.424745 2.414680 8.434113 2.810524 7.585799 5.580094 0.000000 3.683899 4.990029 5.094000 6.660700 8.324280 2.515880 2.766490 4.301167 7.052532 2.486014 1.413352 2.811323 7.032565 2.450551 6.218153 4.175074 1.405106 0.000000 4.261705 8.552646 9.508764 2.708644 3.626862 3.595925 2.354217 8.421676 2.452012 7.257234 4.698231 7.117948 2.485290 5.980282 1.406042 1.420115 6.179773 4.814462 0.000000 4.184800 8.846153 10.358281 4.796357 4.286353 4.394761 3.805883 9.119858 3.809538 8.703801 5.852336 8.118974 1.421384 6.750955 2.410511 2.449836 7.957074 6.560261 2.794064 0.000000 2.816925 7.486965 8.955081 4.999091 5.104375 3.001490 2.572686 7.721439 4.309321 7.326027 4.467863 6.713283 2.494839 5.344741 2.820356 1.432344 6.642776 5.262563 2.448880 1.406470 0.000000 6.548164 4.388860 2.738977 10.363374 12.143937 5.844230 6.520938 3.104724 10.863470 1.513669 4.371684 2.618914 10.823062 3.911470 10.060012 7.930312 2.524274 3.842734 8.657028 10.207166 8.834492 0.000000 6.667193 11.337153 12.749457 4.395616 2.742069 6.687990 5.815404 11.539227 3.108435 10.867420 8.082509 10.444645 1.513115 9.122893 2.621115 4.410604 9.943143 8.542899 3.904781 2.526194 3.850381 12.336146 0.000000 2.374451 2.334220 3.920033 8.788141 9.816070 2.667911 3.976206 2.635623 8.704968 3.476564 2.172379 2.179875 7.615541 1.091898 7.429577 4.972024 3.902403 3.441596 6.256384 6.558248 5.180202 4.796184 9.027954 0.000000 5.786182 5.784307 4.974129 7.906378 9.848192 4.670303 4.822982 4.708966 8.558804 2.165932 3.414671 3.408877 8.954930 3.905338 7.973592 6.192320 1.094842 2.158742 6.581467 8.625327 7.374310 2.685208 10.444570 4.997217 0.000000 4.040595 6.047840 6.171248 5.668955 7.451026 2.736029 2.434731 5.392127 6.165175 3.476939 2.171388 3.902877 6.449423 3.432656 5.480528 3.733363 2.185507 1.091640 4.081657 6.182198 5.004796 4.709780 7.937107 4.334545 2.507547 0.000000 4.772847 8.697768 9.399178 2.321068 3.905380 3.845454 2.522236 8.404320 2.619418 6.934520 4.657983 7.011182 3.465352 6.029231 2.164966 2.177404 5.724715 4.448574 1.092333 3.886321 3.442353 8.245593 4.783585 6.485440 5.963472 3.546003 0.000000 4.632140 9.186083 10.864002 5.783134 4.973539 5.101134 4.713287 9.597076 4.705766 9.432102 6.573621 8.720648 2.161320 7.320526 3.404899 3.435918 8.794504 7.417302 3.889526 1.095484 2.155033 10.944904 2.684367 6.977917 9.526970 7.133189 4.981797 0.000000 2.149992 6.732736 8.380928 6.060544 6.175314 2.798792 2.877509 7.113280 5.398611 7.064960 4.238965 6.265315 3.473816 4.857538 3.909693 2.190639 6.584484 5.276141 3.440498 2.174650 1.089381 8.576647 4.700664 4.497138 7.433566 5.243643 4.350333 2.483824 0.000000 7.133069 5.453030 3.831469 10.169395 12.079695 6.268034 6.747308 4.178375 10.790272 2.155558 4.820829 3.498710 11.008271 4.645943 10.123437 8.157741 2.578166 3.983093 8.719298 10.524417 9.193039 1.102788 12.515479 5.623663 2.267029 4.652218 8.179769 11.337103 9.057523 0.000000 6.951305 4.287773 2.498648 11.053853 12.802625 6.356910 7.114395 3.066933 11.525440 2.179883 4.910090 2.944510 11.393399 4.282921 10.682099 8.505448 3.289359 4.526626 9.289215 10.721049 9.338941 1.103516 12.900969 5.048306 3.494079 5.425013 8.920914 11.414872 9.016083 1.796263 0.000000 6.963896 4.401564 2.514050 11.008710 12.748379 6.352003 7.092259 3.137448 11.479822 2.176021 4.904767 2.976958 11.371383 4.304876 10.648345 8.485192 3.253281 4.496980 9.254682 10.711878 9.332549 1.103691 12.879633 5.085205 3.438199 5.383412 8.875567 11.414275 9.022342 1.795817 1.756063 0.000000 7.310467 11.950584 13.314082 4.316160 2.506585 7.252607 6.313175 12.115920 3.084710 11.340907 8.605860 10.983830 2.179000 9.690840 2.952731 4.947700 10.363307 8.978555 4.281709 3.283937 4.528941 12.787093 1.103825 9.644784 10.805819 8.313395 5.042789 3.482965 5.409413 12.913064 13.314418 13.401645 0.000000 7.289579 11.941692 13.284959 4.386574 2.512239 7.242880 6.312309 12.098986 3.127514 11.340053 8.600305 10.973778 2.176720 9.677995 2.972934 4.945020 10.370497 8.984405 4.295333 3.262401 4.511380 12.789084 1.103829 9.624872 10.820586 8.326920 5.065317 3.449090 5.384647 12.928648 13.425151 13.282496 1.756117 0.000000 6.735118 11.367587 12.935211 5.460696 3.834772 6.967280 6.266706 11.690476 4.182280 11.253713 8.414485 10.700137 2.154539 9.332151 3.500869 4.857192 10.436513 9.031746 4.637932 2.581849 3.988230 12.748725 1.102844 9.108195 11.025246 8.532096 5.611658 2.267544 4.636325 13.013428 13.271385 13.262931 1.796458 1.796493 0.000000 C14H12N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.1735999999998 AuxInfo=1/0/N:23,22,20,17,21,18,19,14,13,10,16,11,15,12,7,6,9,8,1,4,5,2,3/E:(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1,23.1/rA:35O1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s1;s6;s2s3;s4s5;;s6;s8s10;;s11s12;s9s13;s7;s10;s11s17;s15s16;s13;s16s20;s10;s13;s14;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7326174 0.0895350 0.0798760 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= 13203 NPrTT= 69154 LenC2= 10239 LenP2D= 32486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.83D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 236 236 236 236 236 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1133.44784194011 -1133.68029952249 -0.232457582383 -1133.79815631725 -0.117856794753 -1129.14734155474 4.650814762502 -1133.52235316799 -4.375011613251 -1134.01249003329 -0.490136865299 -1133.93641764134 0.076072391954 -1134.07071492377 -0.134297282429 -1134.15291299893 -0.082198075168 -1134.18167424842 -0.028761249485 -1134.19112384808 -0.009449599661 -1134.19424934844 -0.003125500363 -1134.19457735783 -0.000328009388 -1134.19458942955 -0.000012071716 -1134.19459675638 -0.000007326837 -1134.19459526667 0.000001489717 -1134.19459674466 -0.000001477992 -1134.19459712351 -0.000000378846 -1134.19459722040 -0.000000096894 -1134.19459722784 -0.000000007441 -1134.19459723704 -0.000000009199 -1134.19459723762 -0.000000000584 -1134.19459723765 -0.000000000026 -1134.19459723766 -0.000000000009 -1134.19459724 24 1.129199922562e+03 -6.142534281784e+03 2.132617422198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532917005. IVT= 216140 IEndB= 216140 NGot= 2818572288 MDV= 2293945844 LenX= 2293945844 LenY= 2293880887 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= 32385 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711560. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 1.71D+03 2.53D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.60D+03 8.37D+00. 105 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 3.72D+00 1.58D-01. 105 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 3.52D-03 4.87D-03. 94 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 5.99D-07 7.19D-05. 25 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 5.61D-11 7.59D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 6.50D-15 5.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 542 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.570 -10.364 227.159 -0.232 0.247 83.465 891.374 10.297 605.479 -1.286 2.606 129.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2251.800S 2017-07-21T12:45:03.000+02:00 -18.81184 -18.81076 -18.80886 -18.80751 -18.79792 -14.22382 -14.22056 -14.19429 -14.07042 -9.99677 -9.99471 -9.99009 -9.98404 -9.97597 -9.96880 -9.95726 -9.95685 -9.95120 -9.95002 -9.94453 -9.94220 -9.91790 -9.91340 -1.12216 -1.11874 -1.07589 -0.96577 -0.96221 -0.91040 -0.84721 -0.83206 -0.78819 -0.75460 -0.74894 -0.74237 -0.69789 -0.68008 -0.66433 -0.63730 -0.61709 -0.58432 -0.58382 -0.57747 -0.53380 -0.51673 -0.49130 -0.48288 -0.48047 -0.47821 -0.47441 -0.46830 -0.46788 -0.45997 -0.45685 -0.44825 -0.44168 -0.43431 -0.42380 -0.41388 -0.40021 -0.39550 -0.37893 -0.37163 -0.36656 -0.36260 -0.36116 -0.35560 -0.35176 -0.34784 -0.29652 -0.28566 -0.28214 -0.27760 -0.27710 -0.27081 -0.26799 -0.26716 -0.26460 -0.24808 -0.24500 -0.24309 -0.23179 -0.15013 -0.14664 -0.14432 -0.07362 -0.06822 -0.06206 -0.03702 0.03348 0.04383 0.06025 0.06087 0.07031 0.08165 0.08368 0.09153 0.09752 0.11004 0.11638 0.12229 0.12643 0.12986 0.13365 0.13557 0.14432 0.15190 0.15415 0.15706 0.16150 0.16515 0.17762 0.18105 0.18973 0.20090 0.21739 0.21939 0.22027 0.22221 0.22450 0.23622 0.25043 0.25382 0.26164 0.26599 0.27331 0.27914 0.29165 0.29593 0.29725 0.30188 0.30239 0.31136 0.31508 0.32225 0.32680 0.33189 0.33437 0.34077 0.34632 0.34854 0.35745 0.36306 0.36806 0.36956 0.37774 0.37988 0.38228 0.38424 0.38633 0.39124 0.39969 0.40855 0.46042 0.46415 0.46692 0.47912 0.48016 0.49176 0.50249 0.52106 0.52700 0.52810 0.53389 0.54477 0.55300 0.57085 0.57595 0.57900 0.58453 0.59083 0.60080 0.60906 0.62037 0.62165 0.62900 0.64575 0.66227 0.66857 0.67333 0.68925 0.70118 0.71554 0.72425 0.73236 0.74386 0.74706 0.78379 0.80072 0.82259 0.84494 0.85610 0.86224 0.88434 0.89015 0.89606 0.91114 0.92621 0.93264 0.96138 0.97406 0.97907 0.99091 1.00446 1.03738 1.05271 1.07099 1.07349 1.07561 1.07649 1.08918 1.10780 1.14741 1.14913 1.21453 1.24701 1.29400 1.29933 1.30109 1.33440 1.36279 1.37987 1.39945 1.42700 1.44891 1.50696 1.56939 1.57949 1.69845 1.73904 1.76438 22.23108 22.24369 22.51539 22.52232 22.54167 22.54920 22.60107 22.60574 22.63405 22.63997 22.65987 22.66356 22.73754 22.74408 31.32819 31.33337 31.37188 31.54097 41.44289 41.44577 41.52206 41.54447 41.55144 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.270733 -0.195103 -0.196252 -0.203864 -0.197485 -0.100272 -0.071660 0.020986 0.019197 0.391938 0.419983 0.239836 0.390274 -0.523563 0.237740 0.227816 -0.338769 -0.349183 -0.528399 -0.351556 -0.311452 -0.767764 -0.767471 0.341395 0.250384 0.297092 0.305454 0.245018 0.316140 0.218612 0.257294 0.261542 0.255896 0.258815 0.218114 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O N N N N C C C C C C C C C C C C C C -0.270733 -0.195103 -0.196252 -0.203864 -0.197485 -0.100272 -0.071660 0.020986 0.019197 0.391938 0.419983 0.239836 0.390274 -0.182168 0.237740 0.227816 -0.088385 -0.052091 -0.222945 -0.106539 0.004688 -0.030317 -0.034647 0.00000 1.30431085e-01 3.51720054e-01 -2.39367354e-02 4.48569949e+02 -1.03640422e+01 2.27158831e+02 -2.31797771e-01 2.46543961e-01 8.34648970e+01 -6.6370 -1.7662 -0.0004 0.0004 0.0005 4.1990 7.8090 10.0734 18.2473 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 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|A|A|A|A|A|A|A|A|A -6.1593 9.7563 18.0699 36.0006 55.3336 72.0255 97.9046 134.4182 141.2820 159.7118 190.5410 207.5328 218.8075 224.6961 236.6846 292.8738 294.8490 315.8559 351.5233 374.0079 375.7649 378.3786 394.2059 433.9649 434.8164 453.6225 507.6165 516.3983 527.3897 555.8548 564.5571 630.4825 642.6525 663.3207 680.5799 693.7701 696.4773 722.2677 726.9637 755.5140 757.7986 765.6440 829.0631 847.2166 849.3789 873.0630 929.3414 948.4502 968.3998 992.9512 997.1236 1003.1875 1005.2073 1038.7738 1041.0684 1046.8817 1048.1354 1098.5654 1150.9200 1160.0359 1183.3450 1197.0806 1205.2806 1213.2144 1219.7063 1223.1901 1264.7485 1276.5502 1347.1245 1351.3607 1364.8279 1377.8612 1384.4891 1406.1047 1408.3082 1416.0052 1426.6288 1452.5911 1452.7452 1465.5468 1469.3941 1472.3667 1480.5753 1538.0086 1584.3591 1611.4946 1614.5754 2995.5106 2997.5894 3078.6029 3082.2911 3098.6218 3099.3351 3143.6145 3151.2202 3191.2534 3196.4129 3198.1342 3219.2762 11.2944 11.6190 8.5415 4.6316 7.5730 9.0329 3.8764 4.2170 11.5889 5.7729 6.2712 3.1337 1.0708 1.2259 9.5468 5.1401 4.1406 5.7958 6.7631 4.7754 4.5792 5.3596 7.4775 3.4052 3.4834 8.3569 4.5965 5.6942 5.2973 5.0321 4.4575 6.7678 7.3635 8.1677 8.1592 3.6244 3.6456 5.8612 6.5257 11.0713 6.5213 5.0386 8.6832 1.3130 1.3062 7.2920 6.2429 1.4912 1.4297 1.3531 1.3527 1.4545 1.4632 1.5671 1.5723 2.1603 2.6270 5.2548 1.2988 1.3395 2.9132 5.0429 8.0034 3.6262 6.3857 5.7574 1.4111 1.6159 4.3215 4.5170 7.5303 4.4890 4.4029 1.3512 1.3676 5.5152 5.1199 1.0465 1.0462 1.1730 1.1776 2.7183 3.0792 6.6068 8.5407 7.2466 7.2282 1.0366 1.0367 1.0956 1.0957 1.1015 1.1016 1.0915 1.0910 1.0915 1.0918 1.0945 1.0939 0.0003 0.0007 0.0016 0.0035 0.0137 0.0276 0.0219 0.0449 0.1363 0.0868 0.1341 0.0795 0.0302 0.0365 0.3151 0.2598 0.2121 0.3407 0.4924 0.3936 0.3810 0.4521 0.6846 0.3778 0.3880 1.0132 0.6978 0.8946 0.8681 0.9161 0.8371 1.5851 1.7918 2.1174 2.2267 1.0278 1.0419 1.8015 2.0319 3.7234 2.2065 1.7403 3.5164 0.5553 0.5552 3.2748 3.1768 0.7904 0.7899 0.7860 0.7924 0.8624 0.8711 0.9963 1.0040 1.3949 1.7004 3.7365 1.0137 1.0621 2.4035 4.2577 6.8502 3.1447 5.5971 5.0753 1.3299 1.5515 4.6206 4.8600 8.2645 5.0213 4.9725 1.5740 1.5981 6.5154 6.1395 1.3009 1.3009 1.4844 1.4980 3.4720 3.9769 9.2079 12.6314 11.0877 11.1018 5.4801 5.4882 6.1181 6.1331 6.2311 6.2345 6.3553 6.3831 6.5496 6.5721 6.5954 6.6795 0.0132 0.0144 3.7507 2.5616 3.0156 0.6477 0.1612 0.7748 0.1942 0.7536 0.1063 0.1261 0.4054 1.9072 3.3199 0.0868 0.2263 6.6902 3.3771 0.7439 7.0354 0.6798 2.0455 0.0163 0.9117 11.4645 4.3972 5.6974 17.7615 2.2871 24.5359 1.8335 5.1161 34.3710 4.0377 5.9980 0.5489 6.4615 3.5902 44.5187 2.0942 0.0820 5.5043 2.4389 46.1837 3.4857 2.8278 21.3357 30.2600 2.9797 1.7901 3.4231 3.8580 9.6609 10.8896 43.4975 47.4289 5.4195 16.3300 15.4110 213.1149 33.8300 397.7752 18.7288 16.9183 7.2741 19.8046 0.8180 46.7185 27.7337 166.5968 15.1807 77.2308 14.4268 14.2214 30.1853 6.0567 13.4536 14.0584 18.8919 16.2304 0.2396 127.8830 3.8964 8.7341 29.6834 56.1948 9.8510 8.3138 5.4456 4.7965 27.6832 25.1122 15.5656 9.3321 7.4030 13.0096 8.4587 4.9550 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.05 0.04 -0.04 0.54 -0.04 0.02 -0.60 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 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