Gaussian 09 GINC-KIMIK2104 CBGUSER 000005163 EM64L-G09RevD.01 14-Apr-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 276.20809999999983 0 1 AuxInfo=1/0/N:17,21,19,14,7,22,16,9,11,13,20,12,6,18,10,8,15,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.1/rA:38O1NNNN2C3CC3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s3;s6s10;s10;s8s12;s12;s1s2s4;s3s14;s3;s4;s18;s5s18;s19;s5s21;s7;s7;s9;s9;s11;s13;s14;s16;s17;s17;s17;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19487.inp" -scrdir="/scratch/" chk=000005163.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005163 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 16 14 14 14 14 12 12 12 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 12 13 14 14 16 17 17 17 18 18 19 19 20 21 21 22 15 8 9 15 10 16 17 15 18 34 20 22 7 8 11 9 23 24 13 25 26 11 12 27 13 14 28 16 29 30 31 32 33 19 20 21 35 36 22 37 38 1.231 1.4154 1.4806 1.4075 1.3773 1.3685 1.4472 1.4009 1.4176 1.0149 1.3519 1.3521 1.4946 1.395 1.3913 1.5299 1.0943 1.0944 1.3933 1.096 1.0961 1.3993 1.3995 1.0838 1.4145 1.4243 1.0823 1.3754 1.0814 1.0817 1.093 1.093 1.093 1.3867 1.3819 1.3905 1.0866 1.0795 1.3856 1.084 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 8 8 9 10 10 16 15 15 18 20 7 7 8 6 6 6 9 9 23 2 2 6 2 2 2 7 7 25 3 3 11 6 6 10 10 10 13 8 8 12 12 12 16 1 1 2 3 3 14 3 3 3 31 31 32 4 4 19 18 18 21 5 5 18 19 19 22 5 5 21 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 15 15 16 17 17 18 34 34 22 8 11 11 9 23 24 23 24 24 6 13 13 7 25 26 25 26 26 11 12 12 10 27 27 13 14 14 12 28 28 16 29 29 2 4 4 14 30 30 31 32 33 32 33 33 19 20 20 21 35 35 18 36 36 22 37 37 21 38 38 108.071 125.7226 126.2064 110.273 125.4705 124.2565 127.9927 117.9902 114.0171 116.3624 111.7243 125.792 122.4836 102.2588 111.2523 111.3337 111.1164 111.1345 109.5937 110.0484 128.9682 120.9835 107.8958 109.0152 108.9142 111.2991 111.3145 108.3526 129.8927 107.0581 123.0492 116.0572 121.7567 122.1861 119.4871 106.9276 133.5853 117.9395 123.0315 119.029 107.8254 126.7923 125.3823 123.173 123.7908 113.0361 107.9158 121.3876 130.6965 108.3958 109.6591 108.3885 109.7797 110.8139 109.7714 120.7799 120.8063 118.4138 119.4865 121.0129 119.5005 123.7921 111.1915 125.0164 117.9061 121.0151 121.0788 124.0391 115.1747 120.7863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 9 9 15 15 8 8 8 15 15 15 8 8 9 9 16 16 17 17 10 10 17 17 10 10 10 16 16 16 18 18 34 34 15 15 34 34 22 22 20 20 8 8 8 11 11 11 7 7 11 11 7 7 8 8 6 6 6 23 23 23 24 24 24 2 2 6 6 3 3 12 12 3 3 11 11 10 10 14 14 10 10 13 13 12 12 29 29 4 4 20 20 4 4 19 19 18 18 35 35 19 19 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 8 8 8 8 9 9 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 17 17 17 17 17 17 15 15 15 15 18 18 18 18 20 20 22 22 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 13 6 13 7 25 26 7 25 26 1 4 1 4 11 12 11 12 14 30 14 30 31 32 33 31 32 33 1 2 1 2 19 20 19 20 18 36 21 38 9 23 24 9 23 24 2 13 2 13 10 27 10 27 2 25 26 2 25 26 2 25 26 12 28 12 28 6 27 6 27 13 14 13 14 8 28 8 28 16 29 16 29 3 30 3 30 21 35 21 35 5 36 5 36 22 37 22 37 5 38 5 38 -0.1752 179.8081 179.7971 -0.2196 0.3719 121.3707 -120.5865 -179.6002 -58.6015 59.4414 0.0379 179.9429 -179.9947 -0.0897 -179.999 -0.0179 -0.0434 179.9377 0.0175 -179.9965 -179.9388 0.0472 60.1928 -179.9715 -60.1504 -119.8576 -0.0219 119.7992 -0.2372 179.8584 179.8383 -0.0661 -179.8622 0.0988 0.0648 -179.9742 -0.006 -179.9978 0.0001 -179.9992 0.3135 -118.377 119.0627 -179.7961 61.5134 -61.0469 -0.0989 179.9162 -179.9936 0.0216 -179.9167 0.09 -0.0374 179.9693 -0.4047 -119.9675 119.0433 118.3818 -1.181 -122.1701 -119.2946 121.1426 0.1535 -179.9765 -0.0127 0.0052 179.9691 -179.993 0.0004 0.0286 -179.9781 -179.9864 0.0113 -0.0037 179.994 -0.0137 -179.9791 179.9894 0.024 -0.0009 179.999 179.9963 -0.0038 -0.0099 -179.9942 179.9902 0.0059 179.9622 -0.0244 0.0003 -179.9863 -179.9561 0.0347 0.0058 179.9965 -0.0055 -179.9967 179.9812 -0.01 0.0055 -179.9952 179.9967 -0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11129 LenP2D= 35532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.74D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00564 0.01068 0.01098 0.01458 0.01495 0.01559 0.01572 0.01592 0.01610 0.01636 0.01679 0.01914 0.01941 0.01983 0.02024 0.02028 0.02050 0.02085 0.02119 0.02142 0.02156 0.02236 0.02250 0.02252 0.02290 0.02293 0.02296 0.02324 0.02328 0.04075 0.04114 0.05542 0.06040 0.07390 0.07605 0.08233 0.08283 0.08358 0.10764 0.13162 0.15695 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16042 0.16242 0.21935 0.22018 0.22562 0.23128 0.23224 0.23377 0.23525 0.23728 0.24441 0.24706 0.24800 0.24956 0.25000 0.25078 0.27052 0.28803 0.31266 0.33635 0.34125 0.34147 0.34236 0.34312 0.34469 0.34487 0.34504 0.35244 0.35427 0.35456 0.35537 0.35606 0.35742 0.35815 0.35949 0.37646 0.38219 0.39138 0.40029 0.40959 0.41350 0.42092 0.42709 0.43914 0.44731 0.45106 0.45175 0.45243 0.46143 0.46609 0.47133 0.47791 0.48835 0.49717 0.50530 0.51577 0.53863 0.58722 0.85017 RFO step: Lambda=-1.76410929D-06. 1 2 3 0.00154524 0.00000101 0.00000000 0.00000039 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.39574 2.71296 2.82246 2.64123 2.64939 2.65560 2.76359 2.67143 2.67619 1.93017 2.57809 2.57852 2.87562 2.70463 2.64656 2.94844 2.08875 2.08861 2.65732 2.09364 2.09385 2.67641 2.72791 2.07032 2.68701 2.73414 2.06043 2.63457 2.05666 2.05840 2.09078 2.08186 2.09078 2.68889 2.69919 2.66006 2.07505 2.06099 2.67228 2.06895 2.07031 1.93205 2.17872 2.17241 1.89133 2.18612 2.20573 2.22222 2.05574 2.00522 2.07337 1.92705 2.23698 2.11915 1.81875 1.94958 1.95066 1.93763 1.93795 1.87069 1.90406 2.24101 2.13812 1.84284 1.92582 1.92551 1.93627 1.93599 1.89738 2.26786 1.88166 2.13367 2.03741 2.11405 2.13172 2.09970 1.86392 2.31956 2.03831 2.10723 2.13764 1.87072 2.21368 2.19879 2.15264 2.14721 1.98333 1.91715 2.10155 2.26448 1.93960 1.90912 1.93963 1.89005 1.89404 1.89006 2.05265 2.17557 2.05496 2.08691 2.09844 2.09783 2.13918 2.04867 2.09533 2.07286 2.10708 2.10325 2.13910 2.02761 2.11648 -0.00323 3.13812 3.14099 -0.00084 0.00659 2.09997 -2.08631 -3.13762 -1.04424 1.05267 -0.00313 3.13841 3.14145 -0.00020 -3.14152 -0.00002 -0.00026 3.14124 0.00001 -3.14159 -3.14124 0.00034 1.05554 3.14152 -1.05567 -2.08644 -0.00047 2.08553 -0.00121 3.14043 3.13983 -0.00171 -3.14141 0.00012 0.00072 -3.14094 -0.00004 3.14156 0.00004 -3.14156 0.00557 -2.08763 2.09970 -3.13718 1.05281 -1.04304 -0.00169 3.14013 3.14096 -0.00040 -3.14028 0.00123 0.00005 3.14155 -0.00713 -2.09363 2.07885 2.09411 0.00761 -2.10310 -2.10981 2.08687 -0.02384 -3.14087 0.00079 0.00045 -3.14108 -3.14147 0.00021 0.00022 -3.14128 3.14151 0.00002 -0.00016 3.14153 -0.00017 3.14136 3.14129 -0.00037 -0.00001 3.14154 -3.14148 0.00006 0.00000 -3.14158 -3.14155 0.00006 3.14157 0.00001 0.00003 -3.14152 -3.14152 0.00006 0.00001 3.14159 -0.00003 3.14158 3.14152 -0.00006 0.00000 3.14159 3.14158 -0.00001 0.00023 0.00004 0.00006 -0.00016 -0.00004 -0.00011 -0.00024 -0.00005 -0.00009 -0.00002 -0.00036 -0.00010 -0.00018 -0.00027 0.00011 -0.00009 -0.00005 -0.00005 0.00003 -0.00003 -0.00003 -0.00002 -0.00031 -0.00003 0.00003 0.00006 -0.00001 -0.00007 -0.00005 0.00002 -0.00003 -0.00003 -0.00003 -0.00023 -0.00004 0.00001 0.00000 0.00000 -0.00007 -0.00005 -0.00002 -0.00013 0.00005 0.00008 0.00013 -0.00002 -0.00012 -0.00006 0.00010 -0.00004 0.00006 0.00008 0.00004 -0.00012 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00005 -0.00010 0.00005 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00005 -0.00004 0.00008 0.00003 0.00002 -0.00006 -0.00010 0.00001 0.00009 0.00005 -0.00006 0.00001 0.00005 -0.00005 0.00000 -0.00007 -0.00021 0.00029 -0.00015 0.00003 0.00012 -0.00003 0.00001 -0.00003 0.00001 0.00004 0.00001 0.00013 -0.00014 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00007 0.00005 -0.00004 0.00003 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 -0.00011 -0.00004 -0.00010 -0.00011 -0.00001 -0.00002 0.00014 0.00002 0.00016 0.00003 0.00006 0.00002 0.00005 0.00000 0.00001 -0.00005 0.00006 -0.00001 0.00010 0.00006 -0.00003 -0.00008 -0.00010 0.00000 0.00005 0.00015 -0.00001 0.00001 0.00003 0.00005 0.00004 0.00001 0.00003 -0.00001 0.00040 0.00009 0.00014 -0.00067 -0.00017 -0.00019 -0.00067 -0.00011 -0.00014 -0.00005 -0.00088 -0.00024 -0.00074 -0.00067 0.00029 -0.00029 -0.00016 -0.00016 0.00008 -0.00015 -0.00015 -0.00006 -0.00079 -0.00012 0.00002 0.00009 -0.00002 -0.00013 -0.00015 0.00001 -0.00011 -0.00013 -0.00011 -0.00050 -0.00004 0.00006 -0.00001 -0.00003 -0.00021 -0.00018 -0.00006 -0.00055 0.00032 0.00022 0.00043 -0.00003 -0.00041 0.00006 0.00047 -0.00054 0.00037 0.00031 0.00027 -0.00058 -0.00016 0.00014 0.00019 -0.00019 -0.00024 0.00024 0.00015 -0.00047 0.00032 0.00024 0.00015 0.00006 -0.00011 0.00001 -0.00034 -0.00025 -0.00013 0.00038 0.00018 0.00021 -0.00039 -0.00049 0.00003 0.00047 0.00021 -0.00047 0.00027 0.00020 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0.00003 -0.00003 -0.00006 -0.00006 0.00004 0.00004 0.00013 -0.00001 0.00001 0.00002 0.00004 0.00004 0.00001 0.00002 -0.00001 2.39615 2.71305 2.82261 2.64056 2.64921 2.65541 2.76292 2.67132 2.67606 1.93012 2.57721 2.57828 2.87488 2.70395 2.64685 2.94815 2.08860 2.08845 2.65739 2.09349 2.09370 2.67635 2.72712 2.07020 2.68704 2.73422 2.06042 2.63443 2.05650 2.05841 2.09067 2.08173 2.09068 2.68839 2.69916 2.66012 2.07504 2.06095 2.67207 2.06877 2.07026 1.93150 2.17904 2.17264 1.89177 2.18610 2.20532 2.22229 2.05621 2.00469 2.07374 1.92737 2.23726 2.11856 1.81858 1.94972 1.95085 1.93743 1.93771 1.87093 1.90421 2.24054 2.13844 1.84308 1.92597 1.92557 1.93616 1.93600 1.89705 2.26761 1.88153 2.13405 2.03759 2.11426 2.13134 2.09921 1.86394 2.32003 2.03852 2.10676 2.13791 1.87092 2.21332 2.19895 2.15224 2.14650 1.98445 1.91662 2.10144 2.26512 1.93949 1.90927 1.93951 1.89002 1.89419 1.89002 2.05311 2.17525 2.05482 2.08702 2.09830 2.09787 2.13917 2.04835 2.09567 2.07278 2.10728 2.10312 2.13883 2.02795 2.11640 -0.00320 3.13810 3.14133 -0.00057 0.00654 2.10002 -2.08654 -3.13797 -1.04449 1.05213 -0.00313 3.13810 -3.14139 -0.00016 -3.14150 0.00008 -0.00019 3.14139 -0.00006 3.14157 -3.14136 0.00026 1.05545 3.14142 -1.05579 -2.08648 -0.00051 2.08547 -0.00126 3.14069 3.13967 -0.00156 3.14147 -0.00009 0.00051 -3.14105 -0.00006 3.14146 0.00002 -3.14155 0.00554 -2.08740 2.09939 -3.13720 1.05305 -1.04335 -0.00169 3.14018 3.14096 -0.00035 -3.14022 0.00122 0.00011 3.14155 -0.00708 -2.09385 2.07912 2.09412 0.00735 -2.10286 -2.10978 2.08663 -0.02358 -3.14094 0.00078 0.00031 -3.14115 -3.14146 0.00028 0.00014 -3.14129 3.14143 -0.00007 -0.00017 3.14150 -0.00006 3.14140 3.14142 -0.00031 0.00004 3.14156 -3.14145 0.00006 0.00001 3.14156 -3.14151 0.00005 -3.14156 0.00004 0.00000 -3.14158 -3.14158 0.00009 0.00005 -3.14146 -0.00004 3.14158 3.14154 -0.00002 0.00003 -3.14159 3.14159 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000362 0.000069 0.006279 0.001545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.623832e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 12 13 14 14 16 17 17 17 18 18 19 19 20 21 21 22 15 8 9 15 10 16 17 15 18 34 20 22 7 8 11 9 23 24 13 25 26 11 12 27 13 14 28 16 29 30 31 32 33 19 20 21 35 36 22 37 38 1.2678 1.4356 1.4936 1.3977 1.402 1.4053 1.4624 1.4137 1.4162 1.0214 1.3643 1.3645 1.5217 1.4312 1.4005 1.5602 1.1053 1.1052 1.4062 1.1079 1.108 1.4163 1.4435 1.0956 1.4219 1.4468 1.0903 1.3942 1.0883 1.0893 1.1064 1.1017 1.1064 1.4229 1.4284 1.4076 1.0981 1.0906 1.4141 1.0948 1.0956 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 = -0.0003|-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 = -0.0002|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 8 8 9 10 10 16 15 15 18 20 7 7 8 6 6 6 9 9 23 2 2 6 2 2 2 7 7 25 3 3 11 6 6 10 10 10 13 8 8 12 12 12 16 1 1 2 3 3 14 3 3 3 31 31 32 4 4 19 18 18 21 5 5 18 19 19 22 5 5 21 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 15 15 16 17 17 18 34 34 22 8 11 11 9 23 24 23 24 24 6 13 13 7 25 26 25 26 26 11 12 12 10 27 27 13 14 14 12 28 28 16 29 29 2 4 4 14 30 30 31 32 33 32 33 33 19 20 20 21 35 35 18 36 36 22 37 37 21 38 38 110.6983 124.8316 124.4699 108.3655 125.2557 126.3788 127.324 117.785 114.8909 118.7953 110.4121 128.1698 121.4181 104.2066 111.7027 111.7645 111.0178 111.0361 107.1826 109.0946 128.4002 122.5052 105.5867 110.3412 110.3233 110.9399 110.9242 108.7121 129.9385 107.811 122.2505 116.7352 121.1261 122.1387 120.3042 106.7947 132.9011 116.7868 120.7354 122.4778 107.1841 126.8342 125.9816 123.3372 123.0262 113.6366 109.8448 120.41 129.7452 111.1309 109.3844 111.1327 108.2921 108.5208 108.2922 117.6082 124.6512 117.7406 119.571 120.232 120.1971 122.5658 117.3804 120.0538 118.7659 120.7268 120.5073 122.5614 116.1733 121.2653 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 9 9 15 15 8 8 8 15 15 15 8 8 9 9 16 16 17 17 10 10 17 17 10 10 10 16 16 16 18 18 34 34 15 15 34 34 22 22 20 20 8 8 8 11 11 11 7 7 11 11 7 7 8 8 6 6 6 23 23 23 24 24 24 2 2 6 6 3 3 12 12 3 3 11 11 10 10 14 14 10 10 13 13 12 12 29 29 4 4 20 20 4 4 19 19 18 18 35 35 19 19 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 8 8 8 8 9 9 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 17 17 17 17 17 17 15 15 15 15 18 18 18 18 20 20 22 22 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 13 6 13 7 25 26 7 25 26 1 4 1 4 11 12 11 12 14 30 14 30 31 32 33 31 32 33 1 2 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20809999999983 AuxInfo=1/0/N:17,21,19,14,7,22,16,9,11,13,20,12,6,18,10,8,15,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.1/rA:38O1NNNN2C3CC3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s3;s6s10;s10;s8s12;s12;s1s2s4;s3s14;s3;s4;s18;s5s18;s19;s5s21;s7;s7;s9;s9;s11;s13;s14;s16;s17;s17;s17;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322153 0.000000 6.499507 5.521058 0.000000 2.322953 2.342419 7.800427 0.000000 4.081455 5.720961 10.580912 3.695847 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0.52204 0.23296 3.9126 7.7584 0.0050 8.6891 -97.7348 -120.7845 -133.0554 -16.4997 -0.0906 -0.0151 19.4568 -3.5930 -15.8638 -16.4997 -0.0906 -0.0151 163.8049 21.8402 -0.0132 32.7820 88.0766 -0.1734 -3.8968 2.3400 0.1444 -0.0459 -9648.1069 -1534.2492 -158.7491 -452.2791 -1.6135 -139.8902 -0.1013 0.0381 0.0087 -2262.0729 -2147.2588 -299.4353 -0.2258 -0.1888 27.2657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20809999999983 AuxInfo=1/0/N:17,21,19,14,7,22,16,9,11,13,20,12,6,18,10,8,15,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.1/rA:38O1NNNN2C3CC3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s3;s6s10;s10;s8s12;s12;s1s2s4;s3s14;s3;s4;s18;s5s18;s19;s5s21;s7;s7;s9;s9;s11;s13;s14;s16;s17;s17;s17;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346988 0.000000 6.547994 5.591507 0.000000 2.357810 2.352939 7.877321 0.000000 4.195608 5.816273 10.743300 3.763847 0.000000 4.300389 2.335333 3.753682 4.655214 8.129379 0.000000 4.763327 2.432587 5.157330 4.323626 8.048589 1.521713 0.000000 2.916833 1.435637 4.164562 3.724419 6.910121 1.431227 2.425532 0.000000 3.726722 1.493583 6.155596 2.810518 6.568216 2.432149 1.560246 2.409895 0.000000 5.333124 4.200867 1.401996 6.507374 9.507718 2.398318 3.863477 2.784053 4.767965 0.000000 5.362546 3.665171 2.553606 6.012640 9.371093 1.400500 2.628896 2.469727 3.808459 1.416294 0.000000 4.301853 3.790711 2.299461 5.887233 8.491083 2.816801 4.320895 2.408610 4.773710 1.443548 2.504334 0.000000 2.905476 2.558585 3.643265 4.500001 7.101078 2.487732 3.769385 1.406191 3.780809 2.485374 2.916947 1.421906 0.000000 5.249596 5.153215 2.290994 7.108306 9.334796 4.231610 5.747591 3.821632 6.210091 2.320376 3.677241 1.446842 2.629846 0.000000 1.267773 1.397681 6.581952 1.413662 4.448807 3.681071 3.789549 2.511319 2.558770 5.245535 4.939674 4.512390 3.107731 5.701022 0.000000 6.494339 6.043125 1.405282 8.173867 10.638788 4.621945 6.120202 4.624459 6.880186 2.276388 3.665924 2.286679 3.691020 1.394152 6.795233 0.000000 7.869027 6.652561 1.462430 8.993014 12.050195 4.539079 5.731443 5.278165 6.963699 2.543874 3.157219 3.717688 4.988536 3.705984 7.771787 2.559569 0.000000 2.963964 3.716977 9.117988 1.416181 2.449326 6.043821 5.733701 5.019684 4.204715 7.777996 7.380561 7.018820 5.600170 8.127517 2.536084 9.288649 10.295901 0.000000 4.369361 4.757145 10.305872 2.428554 2.827133 7.002116 6.424394 6.150460 4.865351 8.934322 8.384996 8.291432 6.887242 9.461788 3.780123 10.575261 11.409285 1.422899 0.000000 2.894425 4.459786 9.424660 2.519127 1.364264 6.766905 6.729279 5.548270 5.281641 8.168292 8.007431 7.194872 5.790120 8.110267 3.085865 9.381914 10.712105 1.428351 2.440670 0.000000 5.335729 6.073095 11.554287 3.720332 2.436907 8.356989 7.827315 7.429543 6.267388 10.203272 9.727526 9.464575 8.045298 10.555083 4.975177 11.732117 12.706341 2.446019 1.407645 2.782714 0.000000 5.225579 6.481079 11.711511 4.206016 1.364492 8.815588 8.511841 7.717677 6.968698 10.419412 10.129597 9.512109 8.097431 10.457369 5.206512 11.719792 12.959003 2.790363 2.428378 2.348699 1.414109 0.000000 5.474815 3.190317 5.483953 4.912857 8.627879 2.186621 1.105322 3.180931 2.212051 4.289211 2.994092 4.891747 4.456825 6.274393 4.486443 6.532295 5.896795 6.289406 6.879316 7.334758 8.276684 9.026777 0.000000 5.484394 3.196723 5.482920 4.918781 8.636962 2.187332 1.105244 3.186006 2.212225 4.289216 2.991821 4.894881 4.462165 6.277348 4.494297 6.533155 5.893386 6.296220 6.884177 7.343703 8.282309 9.034417 1.779071 0.000000 4.083461 2.146778 6.860154 2.802675 6.464734 3.193508 2.213005 3.159882 1.107905 5.489759 4.516355 5.486176 4.467539 6.903028 2.886403 7.583779 7.637061 4.078962 4.559815 5.249926 5.946156 6.741982 2.352647 2.953746 0.000000 4.085378 2.146639 6.850275 2.808669 6.471795 3.187298 2.212890 3.154556 1.108018 5.480673 4.508293 5.477722 4.460977 6.893916 2.889206 7.573818 7.627118 4.086019 4.567801 5.256381 5.954306 6.749805 2.958602 2.352822 1.800778 0.000000 6.383165 4.513299 2.902875 6.814818 10.303614 2.178977 2.918703 3.467284 4.349200 2.203864 1.095567 3.505113 4.012487 4.521760 5.854930 4.222172 2.968997 8.213254 9.120216 8.940107 10.493794 10.990860 3.035711 3.029807 4.988223 4.980491 0.000000 2.256801 2.861356 4.507517 4.291324 6.365082 3.473377 4.598320 2.175632 4.286316 3.489489 4.006975 2.208084 1.090333 2.995578 2.888118 4.273723 5.916611 5.176092 6.547263 5.118358 7.582270 7.463671 5.303984 5.310727 4.889947 4.884678 5.102435 0.000000 5.249279 5.620763 3.339815 7.333350 9.136552 5.078329 6.563873 4.423648 6.831542 3.377651 4.688853 2.272849 3.071980 1.088336 5.923123 2.216089 4.708076 8.204857 9.589671 7.996546 10.580767 10.337444 7.129799 7.133863 7.495042 7.486340 5.581064 3.049147 0.000000 7.485652 7.128556 2.170472 9.237065 11.586881 5.681186 7.164846 5.712639 7.964647 3.302288 4.646821 3.356790 4.741377 2.252120 7.849090 1.089258 2.834057 10.324050 11.628107 10.357395 12.762780 12.702851 7.539806 7.540273 8.662040 8.651708 5.073091 5.239261 2.730364 0.000000 8.111834 6.734306 2.128238 9.070771 12.245366 4.548051 5.596152 5.427613 6.903221 2.888457 3.187175 4.151223 5.306993 4.313301 7.914730 3.280012 1.106392 10.402183 11.457001 10.898784 12.777938 13.099317 5.834044 5.548944 7.658522 7.434680 2.799758 6.278306 5.329102 3.593717 0.000000 8.650197 7.612303 2.102820 9.930799 12.845700 5.579956 6.817184 6.206500 8.011538 3.424290 4.219452 4.379877 5.744948 4.009669 8.662968 2.663177 1.101671 11.197983 12.356694 11.527337 13.626792 13.810694 6.985202 6.982086 8.686372 8.675981 4.069924 6.580086 4.874846 2.485627 1.789665 0.000000 8.111004 6.734723 2.128262 9.072050 12.245362 4.548305 5.595977 5.427777 6.905034 2.888532 3.187450 4.151066 5.306897 4.313000 7.914968 3.279753 1.106395 10.403237 11.458886 10.898810 12.779606 13.100104 5.552161 5.828532 7.447198 7.651847 2.800121 6.278062 5.328738 3.593406 1.796074 1.789669 0.000000 3.244639 2.478975 8.054184 1.021401 4.514782 4.554405 3.896838 3.913774 2.337681 6.656115 5.952835 6.246976 4.935915 7.564696 2.094726 8.514701 9.048907 2.065541 2.527695 3.388583 3.930964 4.709134 4.400761 4.403516 2.171521 2.177723 6.625837 4.929182 7.913259 9.597269 9.053059 10.043210 9.055381 0.000000 4.901138 4.758134 10.346568 2.649821 3.925194 6.839973 6.042592 6.192594 4.523870 8.950828 8.240305 8.475959 7.117097 9.739541 4.062151 10.757858 11.347221 2.191754 1.098070 3.445274 2.177640 3.429619 6.415966 6.418478 4.121262 4.129268 8.868533 6.939412 9.983087 11.832744 11.332780 12.342562 11.335418 2.299523 0.000000 2.198748 4.205988 8.713389 2.788533 2.102200 6.398337 6.604315 5.070130 5.287374 7.526514 7.535327 6.437759 5.074416 7.236786 2.817202 8.551024 10.056608 2.188604 3.436254 1.090627 3.873075 3.324126 7.257266 7.267389 5.387459 5.392723 8.530647 4.280641 7.039333 9.488820 10.298769 10.811011 10.297985 3.786681 4.359977 0.000000 6.383917 6.936884 12.482715 4.606701 3.419793 9.165129 8.502423 8.330339 6.956726 11.113890 10.553839 10.442638 9.029888 11.572801 5.932470 12.720902 13.589364 3.445524 2.180603 3.877088 1.094842 2.184100 8.892175 8.896629 6.561713 6.570012 11.262264 8.617231 11.633169 13.763557 13.625910 14.536786 13.628070 4.637653 2.519365 4.967170 0.000000 6.214065 7.566575 12.737619 5.301144 2.093048 9.901822 9.606845 8.783407 8.062333 11.463034 11.207405 10.514688 9.108222 11.407059 6.274891 12.694980 14.005688 3.885202 3.433189 3.319870 2.192734 1.095562 10.113894 10.121782 7.818706 7.826642 12.078579 8.424446 11.228229 13.658050 14.157787 14.839488 14.158470 5.792101 4.353361 4.189959 2.538512 0.000000 0.9054050 0.1120316 0.0998870 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= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11069 LenP2D= 35276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.12D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -950.023351080422 -949.913131255678 0.110219824744 -950.267041563863 -0.353910308185 -950.310238287685 -0.043196723822 -950.387260683126 -0.077022395441 -950.394906527591 -0.007645844465 -950.395937031713 -0.001030504122 -950.396043301136 -0.000106269422 -950.396064900250 -0.000021599114 -950.396337552063 -0.000272651814 -950.396337471961 0.000000080103 -950.396337982060 -0.000000510099 -950.396338082873 -0.000000100813 -950.396338116989 -0.000000034116 -950.396338119041 -0.000000002052 -950.396338119149 -0.000000000108 -950.396338119190 -0.000000000041 -950.396338119 17 9.472757041094e+02 -5.496481436318e+03 1.957183524200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 2818572288 MDV= 2310240242 LenX= 2310240242 LenY= 2310176297 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53934904e+00 3.05237738e+00 1.97134527e-03 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 8 7 7 7 7 6 6 6 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 1 1 1 1 0.005979010 -0.047065248 -0.000144121 -0.003108076 -0.001177200 -0.000235785 0.025359202 0.016237655 -0.000042131 -0.011415742 0.012356378 -0.000010777 -0.007395511 -0.001536789 -0.000009964 0.024155634 0.017750689 -0.000106919 -0.002528993 -0.000613530 0.000048422 -0.006113932 -0.024490014 0.000076462 -0.023055183 0.003555775 0.000168811 0.013012043 0.016925196 -0.000095921 -0.001599455 0.001843494 0.000044642 -0.025237743 -0.009881349 0.000053959 -0.000076116 -0.015644843 0.000084794 -0.010206860 -0.027911577 0.000083999 0.007810518 0.041891515 0.000268570 0.002830143 -0.014706195 0.000001799 -0.005526300 0.001242039 -0.000009042 0.036753702 0.006011132 0.000026978 -0.005934293 0.023424495 0.000068743 -0.003156420 -0.044329308 -0.000127275 -0.004377548 0.010928262 0.000034457 -0.019068194 -0.018414395 -0.000081576 0.001707188 0.006141438 -0.003154904 0.001712255 0.006103700 0.002988636 -0.003941200 0.004897228 -0.005822592 -0.003827274 0.004988540 0.005887092 0.003678464 0.006729869 -0.000014980 -0.007637587 -0.001686838 -0.000021434 -0.002359634 -0.004609383 0.000017845 0.003497414 -0.002680759 0.000000561 0.005720697 0.008359036 0.004603152 0.004767595 -0.001197817 0.000001616 0.005703329 0.008323435 -0.004644624 0.001884335 0.005831615 0.000016413 0.002240473 0.007448953 0.000026670 0.013152675 0.003830264 0.000037302 -0.005587723 0.003676514 0.000003469 -0.007810891 -0.002551976 -0.000022347 0.047065248 0.011795908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -950.416091509379 -950.416156709666 -0.000065200288 -950.416149593290 0.000007116377 -950.416158530885 -0.000008937595 -950.416345688480 -0.000187157595 -950.416345939820 -0.000000251341 -950.416345957659 -0.000000017838 -950.416346043287 -0.000000085628 -950.416346066682 -0.000000023394 -950.416346066860 -0.000000000178 -950.416346066919 -0.000000000059 -950.416346066922 -0.000000000003 -950.416346067 12 9.458214785278e+02 -5.455412626301e+03 1.937535892752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 2818572288 MDV= 2310240242 LenX= 2310240242 LenY= 2310176297 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O 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AuxInfo=1/0/N:17,21,19,14,7,22,16,9,11,13,20,12,6,18,10,8,15,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.1/rA:38O1NNNN2C3CC3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s3;s6s10;s10;s8s12;s12;s1s2s4;s3s14;s3;s4;s18;s5s18;s19;s5s21;s7;s7;s9;s9;s11;s13;s14;s16;s17;s17;s17;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000005163 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H16N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.20809999999983 0 1 AuxInfo=1/0/N:17,21,19,14,7,22,16,9,11,13,20,12,6,18,10,8,15,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.1/rA:38O1NNNN2C3CC3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s3;s6s10;s10;s8s12;s12;s1s2s4;s3s14;s3;s4;s18;s5s18;s19;s5s21;s7;s7;s9;s9;s11;s13;s14;s16;s17;s17;s17;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20250.inp" -scrdir="/scratch/" chk=000005163-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 000005163 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 16 14 14 14 14 12 12 12 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000569 0.000122 0.008755 0.002744 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.695772e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1621.6388971217 252 592 252 77 77 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20809999999983 AuxInfo=1/0/N:17,21,19,14,7,22,16,9,11,13,20,12,6,18,10,8,15,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.1/rA:38O1NNNN2C3CC3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s3;s6s10;s10;s8s12;s12;s1s2s4;s3s14;s3;s4;s18;s5s18;s19;s5s21;s7;s7;s9;s9;s11;s13;s14;s16;s17;s17;s17;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346989 0.000000 6.547994 5.591507 0.000000 2.357810 2.352940 7.877321 0.000000 4.195608 5.816273 10.743300 3.763846 0.000000 4.300389 2.335332 3.753682 4.655214 8.129378 0.000000 4.763327 2.432587 5.157330 4.323626 8.048589 1.521713 0.000000 2.916833 1.435637 4.164562 3.724419 6.910121 1.431227 2.425533 0.000000 3.726722 1.493583 6.155596 2.810518 6.568216 2.432149 1.560247 2.409896 0.000000 5.333124 4.200868 1.401996 6.507375 9.507718 2.398319 3.863477 2.784053 4.767965 0.000000 5.362546 3.665170 2.553607 6.012639 9.371092 1.400499 2.628895 2.469727 3.808459 1.416295 0.000000 4.301853 3.790711 2.299461 5.887233 8.491083 2.816801 4.320895 2.408610 4.773710 1.443547 2.504334 0.000000 2.905476 2.558586 3.643265 4.500002 7.101078 2.487732 3.769386 1.406191 3.780810 2.485374 2.916947 1.421906 0.000000 5.249597 5.153216 2.290994 7.108306 9.334795 4.231611 5.747591 3.821632 6.210091 2.320376 3.677241 1.446842 2.629845 0.000000 1.267773 1.397681 6.581952 1.413662 4.448807 3.681071 3.789550 2.511319 2.558770 5.245536 4.939674 4.512391 3.107731 5.701022 0.000000 6.494339 6.043125 1.405281 8.173867 10.638788 4.621945 6.120201 4.624458 6.880186 2.276387 3.665924 2.286679 3.691020 1.394153 6.795233 0.000000 7.869028 6.652561 1.462430 8.993014 12.050195 4.539079 5.731443 5.278165 6.963700 2.543874 3.157219 3.717688 4.988536 3.705984 7.771787 2.559568 0.000000 2.963963 3.716977 9.117988 1.416180 2.449325 6.043821 5.733701 5.019684 4.204715 7.777997 7.380560 7.018820 5.600170 8.127517 2.536084 9.288649 10.295901 0.000000 4.369361 4.757145 10.305873 2.428554 2.827133 7.002116 6.424395 6.150460 4.865351 8.934323 8.384996 8.291432 6.887243 9.461788 3.780123 10.575262 11.409285 1.422899 0.000000 2.894426 4.459786 9.424660 2.519128 1.364264 6.766905 6.729280 5.548271 5.281642 8.168293 8.007431 7.194873 5.790120 8.110267 3.085865 9.381914 10.712106 1.428352 2.440671 0.000000 5.335729 6.073095 11.554288 3.720332 2.436906 8.356989 7.827315 7.429543 6.267388 10.203273 9.727526 9.464576 8.045298 10.555084 4.975177 11.732118 12.706342 2.446020 1.407646 2.782714 0.000000 5.225578 6.481079 11.711511 4.206015 1.364492 8.815588 8.511841 7.717676 6.968697 10.419412 10.129596 9.512109 8.097431 10.457368 5.206512 11.719792 12.959002 2.790363 2.428378 2.348698 1.414109 0.000000 5.474816 3.190317 5.483953 4.912858 8.627879 2.186621 1.105321 3.180931 2.212051 4.289212 2.994092 4.891747 4.456826 6.274393 4.486443 6.532295 5.896795 6.289406 6.879316 7.334758 8.276685 9.026777 0.000000 5.484394 3.196723 5.482920 4.918781 8.636962 2.187332 1.105245 3.186007 2.212225 4.289217 2.991821 4.894881 4.462165 6.277349 4.494297 6.533154 5.893386 6.296220 6.884177 7.343703 8.282310 9.034416 1.779072 0.000000 4.083461 2.146777 6.860154 2.802675 6.464733 3.193507 2.213005 3.159881 1.107904 5.489759 4.516354 5.486176 4.467539 6.903027 2.886402 7.583778 7.637060 4.078962 4.559815 5.249927 5.946156 6.741982 2.352647 2.953746 0.000000 4.085378 2.146639 6.850275 2.808670 6.471795 3.187297 2.212890 3.154556 1.108018 5.480673 4.508293 5.477723 4.460977 6.893917 2.889207 7.573818 7.627118 4.086020 4.567802 5.256382 5.954307 6.749805 2.958601 2.352821 1.800779 0.000000 6.383165 4.513298 2.902876 6.814818 10.303613 2.178977 2.918703 3.467284 4.349200 2.203865 1.095567 3.505113 4.012486 4.521761 5.854930 4.222172 2.968998 8.213253 9.120215 8.940107 10.493794 10.990859 3.035711 3.029807 4.988222 4.980490 0.000000 2.256801 2.861356 4.507517 4.291324 6.365081 3.473377 4.598320 2.175631 4.286316 3.489489 4.006975 2.208085 1.090333 2.995578 2.888118 4.273723 5.916611 5.176092 6.547263 5.118358 7.582270 7.463671 5.303984 5.310727 4.889947 4.884679 5.102435 0.000000 5.249279 5.620763 3.339814 7.333350 9.136552 5.078329 6.563873 4.423648 6.831542 3.377650 4.688853 2.272848 3.071979 1.088336 5.923122 2.216089 4.708076 8.204856 9.589671 7.996546 10.580767 10.337443 7.129799 7.133863 7.495041 7.486340 5.581064 3.049146 0.000000 7.485652 7.128556 2.170471 9.237065 11.586881 5.681186 7.164845 5.712638 7.964646 3.302287 4.646821 3.356789 4.741376 2.252119 7.849089 1.089258 2.834057 10.324049 11.628106 10.357395 12.762780 12.702850 7.539805 7.540272 8.662039 8.651707 5.073090 5.239261 2.730364 0.000000 8.111835 6.734306 2.128238 9.070771 12.245366 4.548051 5.596152 5.427613 6.903222 2.888456 3.187175 4.151223 5.306993 4.313302 7.914730 3.280012 1.106392 10.402183 11.457002 10.898785 12.777939 13.099317 5.834045 5.548944 7.658522 7.434680 2.799758 6.278306 5.329102 3.593717 0.000000 8.650197 7.612302 2.102820 9.930798 12.845699 5.579956 6.817183 6.206500 8.011537 3.424289 4.219452 4.379877 5.744947 4.009670 8.662967 2.663176 1.101671 11.197983 12.356694 11.527336 13.626792 13.810693 6.985201 6.982085 8.686371 8.675981 4.069924 6.580086 4.874846 2.485626 1.789665 0.000000 8.111004 6.734722 2.128263 9.072050 12.245362 4.548305 5.595977 5.427777 6.905034 2.888532 3.187450 4.151066 5.306897 4.313000 7.914967 3.279752 1.106395 10.403236 11.458886 10.898810 12.779606 13.100104 5.552161 5.828531 7.447197 7.651846 2.800121 6.278062 5.328739 3.593406 1.796074 1.789669 0.000000 3.244639 2.478975 8.054185 1.021401 4.514782 4.554405 3.896838 3.913774 2.337681 6.656116 5.952835 6.246976 4.935915 7.564696 2.094727 8.514701 9.048907 2.065541 2.527695 3.388584 3.930964 4.709134 4.400761 4.403516 2.171521 2.177723 6.625837 4.929182 7.913259 9.597269 9.053059 10.043210 9.055381 0.000000 4.901138 4.758134 10.346568 2.649821 3.925195 6.839972 6.042592 6.192594 4.523870 8.950828 8.240305 8.475959 7.117097 9.739541 4.062151 10.757858 11.347221 2.191754 1.098071 3.445274 2.177641 3.429619 6.415965 6.418478 4.121261 4.129268 8.868532 6.939412 9.983087 11.832743 11.332780 12.342562 11.335417 2.299523 0.000000 2.198748 4.205989 8.713390 2.788532 2.102199 6.398337 6.604316 5.070130 5.287374 7.526515 7.535327 6.437760 5.074416 7.236786 2.817202 8.551025 10.056608 2.188603 3.436254 1.090626 3.873075 3.324125 7.257267 7.267389 5.387459 5.392723 8.530647 4.280641 7.039333 9.488820 10.298770 10.811011 10.297985 3.786681 4.359977 0.000000 6.383917 6.936884 12.482715 4.606701 3.419793 9.165129 8.502423 8.330339 6.956726 11.113891 10.553839 10.442638 9.029889 11.572801 5.932471 12.720902 13.589364 3.445524 2.180603 3.877088 1.094842 2.184100 8.892175 8.896629 6.561713 6.570013 11.262264 8.617231 11.633169 13.763557 13.625911 14.536786 13.628070 4.637653 2.519365 4.967169 0.000000 6.214065 7.566575 12.737619 5.301144 2.093048 9.901822 9.606846 8.783407 8.062333 11.463034 11.207404 10.514688 9.108222 11.407059 6.274892 12.694980 14.005688 3.885202 3.433189 3.319870 2.192734 1.095563 10.113894 10.121782 7.818706 7.826643 12.078579 8.424446 11.228229 13.658050 14.157787 14.839488 14.158470 5.792101 4.353362 4.189958 2.538512 0.000000 C17H16N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20809999999983 AuxInfo=1/0/N:17,21,19,14,7,22,16,9,11,13,20,12,6,18,10,8,15,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.1/rA:38O1NNNN2C3CC3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s3;s6s10;s10;s8s12;s12;s1s2s4;s3s14;s3;s4;s18;s5s18;s19;s5s21;s7;s7;s9;s9;s11;s13;s14;s16;s17;s17;s17;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9054049 0.1120316 0.0998870 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= 13530 NPrTT= 69888 LenC2= 11069 LenP2D= 35276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.12D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -950.062138068532 -949.876025817412 0.186112251120 -950.283540255032 -0.407514437620 -950.346497803673 -0.062957548640 -950.405573944258 -0.059076140585 -950.414957526596 -0.009383582338 -950.416030352534 -0.001072825938 -950.416127623775 -0.000097271241 -950.416155389059 -0.000027765285 -950.416344909123 -0.000189520064 -950.416343926841 0.000000982282 -950.416345413382 -0.000001486541 -950.416345403441 0.000000009942 -950.416345461530 -0.000000058089 -950.416345465323 -0.000000003794 -950.416345465386 -0.000000000063 -950.416345465420 -0.000000000035 -950.416345465 17 9.458214791885e+02 -5.455412572753e+03 1.937535850978e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429475. IVT= 213082 IEndB= 213082 NGot= 2818572288 MDV= 2310239826 LenX= 2310239826 LenY= 2310175881 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227810. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 8.28D+02 1.05D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.06D+02 2.80D+00. 114 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 1.00D+00 8.93D-02. 114 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 4.66D-04 2.67D-03. 89 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.27D-07 3.43D-05. 17 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.06D-11 2.54D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.80D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 564 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.629 12.363 222.957 0.002 -0.064 94.495 627.707 22.297 491.350 0.033 -0.280 148.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2474.100S 2017-04-14T06:37:50.000+02:00 -18.73168 -14.04658 -14.04654 -14.04598 -13.99068 -10.03159 -9.96272 -9.96192 -9.94468 -9.94015 -9.93056 -9.92776 -9.92509 -9.92378 -9.92363 -9.92174 -9.91584 -9.91345 -9.90775 -9.90005 -9.89199 -9.88575 -0.96561 -0.90177 -0.88306 -0.87089 -0.84717 -0.76920 -0.73837 -0.72570 -0.71412 -0.69201 -0.67307 -0.65377 -0.62854 -0.60237 -0.58925 -0.58076 -0.56506 -0.53356 -0.51695 -0.50739 -0.49843 -0.47552 -0.46665 -0.45392 -0.45367 -0.44361 -0.42318 -0.41805 -0.40825 -0.39821 -0.39476 -0.39035 -0.38497 -0.37582 -0.37111 -0.35936 -0.35839 -0.35713 -0.35208 -0.34741 -0.33842 -0.33523 -0.33448 -0.32863 -0.30851 -0.29570 -0.28157 -0.24882 -0.24351 -0.23414 -0.21437 -0.20254 -0.18990 -0.17774 -0.16872 -0.05670 -0.04760 -0.04055 -0.00939 0.02210 0.02998 0.03500 0.06171 0.06665 0.07454 0.07858 0.08815 0.09471 0.10339 0.10755 0.11664 0.12232 0.12516 0.13125 0.13240 0.14348 0.14586 0.14842 0.15006 0.15901 0.16571 0.16895 0.18102 0.18920 0.19602 0.20050 0.21164 0.21343 0.21709 0.22221 0.22719 0.23093 0.24084 0.24232 0.24812 0.25552 0.26473 0.26884 0.27936 0.28842 0.29072 0.29685 0.29798 0.30009 0.31186 0.31536 0.32077 0.32473 0.33108 0.33277 0.33981 0.34097 0.34948 0.35956 0.36097 0.36241 0.36801 0.37517 0.37790 0.38272 0.38981 0.39617 0.39843 0.40055 0.40228 0.40456 0.41015 0.41404 0.42785 0.43537 0.43675 0.43856 0.44401 0.44742 0.47092 0.47539 0.48400 0.49829 0.50189 0.50334 0.53348 0.53452 0.53634 0.55565 0.57801 0.60245 0.61055 0.61409 0.61892 0.62024 0.63640 0.64577 0.65129 0.65879 0.66946 0.67910 0.69223 0.70991 0.71070 0.73288 0.76361 0.78546 0.80136 0.80824 0.82666 0.85018 0.85936 0.87443 0.88443 0.89772 0.90094 0.91147 0.92598 0.93741 0.94159 0.95460 0.97011 0.98442 1.00563 1.01533 1.02597 1.02668 1.03685 1.04892 1.05923 1.09815 1.11623 1.13076 1.14578 1.15592 1.15614 1.17198 1.19674 1.20303 1.21463 1.24159 1.26550 1.29426 1.34218 1.35167 1.37243 1.38757 1.44677 1.46048 1.47917 1.50853 1.57172 1.73520 22.29857 22.34420 22.42054 22.49095 22.50538 22.53183 22.53559 22.55502 22.58675 22.63125 22.63606 22.64745 22.69495 22.71087 22.72746 22.76664 22.80975 31.49637 31.51915 31.53159 31.55420 41.56784 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N N N C C C 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 H H H H -0.289675 -0.266361 -0.164741 -0.510724 -0.000726 0.244425 -0.557266 0.254771 -0.436520 0.217089 -0.511014 0.360131 -0.498027 -0.421190 0.231333 -0.239821 -0.635099 0.468855 -0.362767 -0.420052 -0.154343 -0.363395 0.239637 0.239422 0.237966 0.238294 0.240911 0.315628 0.258123 0.249080 0.236325 0.232177 0.236338 0.323054 0.221995 0.318509 0.227717 0.239941 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 O N N N N C C C C C C C C C C C C C C C C C -0.289675 -0.266361 -0.164741 -0.187669 -0.000726 0.244425 -0.078207 0.254771 0.039740 0.217089 -0.270104 0.360131 -0.182399 -0.163067 0.231333 0.009260 0.069741 0.468855 -0.140772 -0.101544 0.073374 -0.123455 0.00000 -1.71266774e+00 3.10742013e+00 -7.80958068e-03 3.89629382e+02 1.23629930e+01 2.22957013e+02 1.65828363e-03 -6.44734512e-02 9.44951231e+01 -9.5552 -4.0561 -3.2869 -0.0006 0.0004 0.0006 12.8552 27.6567 53.4751 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5306 27.6507 53.3777 58.0475 62.7508 71.8734 104.9878 130.6286 150.4258 176.1583 189.4003 215.3632 237.5478 248.4238 297.7209 343.0930 377.7006 378.5484 405.0324 418.3401 418.6320 475.2898 497.9455 500.3775 565.1063 590.3163 597.6265 612.9652 628.0714 660.7663 691.8667 694.8964 714.8086 725.0899 728.5634 770.9510 772.9637 790.7278 805.5043 812.9004 834.8870 839.3740 849.5585 871.3355 898.6570 918.6357 944.5000 959.0522 965.0660 990.8435 993.7973 1007.7191 1030.3363 1053.6586 1066.8893 1084.7032 1114.3443 1118.8503 1120.1683 1130.6712 1181.5473 1183.5126 1194.4617 1214.4813 1239.1123 1243.4558 1256.2065 1269.1525 1282.6500 1305.1455 1319.1405 1326.7612 1339.8806 1359.2518 1391.4666 1406.9886 1414.4254 1433.8352 1458.0553 1465.7772 1468.8116 1484.3155 1486.6627 1493.3909 1499.5626 1505.8058 1513.8049 1565.9773 1583.4487 1588.3025 1621.5754 1637.0148 2960.2604 2972.7530 2999.2383 3007.5121 3047.3983 3050.0108 3104.9685 3108.9878 3133.4023 3136.8835 3161.5466 3198.0688 3200.5205 3207.7722 3233.7798 3532.1327 3.9673 5.1075 2.1935 1.1582 5.7741 4.5008 3.4357 3.9471 3.5948 4.8551 5.2407 3.7706 4.4866 4.5423 4.2388 7.0806 5.7412 6.0301 3.2691 2.9264 4.7946 4.0929 6.4124 2.5298 1.4302 3.8110 6.8220 6.6641 4.9364 4.2412 5.6385 9.3979 2.0058 6.5141 1.5863 6.1795 2.5159 6.9106 1.7694 3.9052 1.3467 7.3719 1.3182 1.3633 1.3459 1.4236 1.3905 5.2101 1.3815 2.6912 2.8272 2.9509 2.8460 1.6383 2.6427 1.1847 2.7818 1.3050 1.6248 4.8836 2.1128 1.1533 1.2950 1.6903 1.0843 1.9687 2.1973 1.8352 2.1393 2.3047 5.1604 1.3903 1.8405 4.2568 4.2247 2.5760 3.2750 1.5170 2.4667 1.0416 1.1312 1.6166 1.5124 2.3188 2.4453 1.7836 3.8542 4.1181 7.3942 5.7088 5.0982 7.7568 1.0566 1.0358 1.0604 1.1074 1.1018 1.1044 1.0982 1.0898 1.0892 1.0921 1.0995 1.0936 1.0935 1.0904 1.1065 1.0754 0.0003 0.0023 0.0037 0.0023 0.0134 0.0137 0.0223 0.0397 0.0479 0.0888 0.1108 0.1030 0.1492 0.1652 0.2214 0.4911 0.4826 0.5091 0.3160 0.3017 0.4951 0.5447 0.9368 0.3732 0.2691 0.7825 1.4356 1.4752 1.1473 1.0910 1.5902 2.6738 0.6038 2.0179 0.4961 2.1640 0.8856 2.5458 0.6764 1.5204 0.5531 3.0601 0.5606 0.6099 0.6404 0.7078 0.7308 2.8234 0.7581 1.5567 1.6451 1.7656 1.7801 1.0717 1.7723 0.8213 2.0353 0.9625 1.2012 3.6785 1.7379 0.9518 1.0886 1.4689 0.9809 1.7934 2.0430 1.7416 2.0736 2.3130 5.2908 1.4420 1.9468 4.6338 4.8194 3.0046 3.8604 1.8375 3.0897 1.3185 1.4379 2.0985 1.9694 3.0469 3.2398 2.3828 5.2038 5.9500 10.9232 8.4851 7.8985 12.2473 5.4554 5.3932 5.6202 5.9017 6.0285 6.0531 6.2379 6.2062 6.3008 6.3317 6.4751 6.5903 6.5995 6.6105 6.8178 7.9047 5.5214 0.0014 0.3488 0.3300 0.7090 0.0141 2.1911 6.3638 1.1563 2.4418 0.7159 0.0028 3.6837 2.0638 0.0003 4.1537 3.2720 0.8053 3.0371 10.1904 0.6671 9.7019 4.5641 21.6797 38.8507 0.6290 5.0399 4.8337 1.0050 0.6540 0.7016 21.1388 40.4189 4.6634 50.2161 25.7002 20.9752 7.7282 57.8874 3.0703 11.0771 3.4745 0.0505 16.2880 0.0985 36.3859 15.3491 4.0862 0.2373 9.4289 9.0893 0.5575 5.1146 2.4561 1.2980 19.4739 40.6234 0.5797 10.0616 24.9998 0.4660 0.2294 3.0193 5.2539 0.1448 5.4817 135.4435 1.0025 177.2885 20.2629 462.2663 88.2026 0.4289 23.0114 22.1081 495.7830 20.3312 49.2870 127.7062 14.5232 10.2993 11.7067 45.8533 592.7670 10.8851 93.2012 7.6515 82.3297 9.3646 63.3072 256.9852 33.6633 42.0189 92.5677 57.8555 13.6655 29.1835 30.5432 12.3199 17.6250 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