Gaussian 09 GINC-KIMIK2077 CBGUSER 000297239 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.16679999999985 0 1 AuxInfo=1/0/N:21,19,20,17,18,11,15,16,10,13,12,14,7,4,5,6,8,9,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,15.2,16.2,18.2,19.1,20.1/rA:35OO1O1NN2N2NNN2CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s4;s10;s5s6s10;s2s7s11;s1s3s4;s1;s15;s16;s16;s17;s18;s19s20;s10;s11;s11;s4;s15;s15;s17;s18;s7;s7;s8;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8029.inp" -scrdir="/scratch/" chk=000297239.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297239 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 10 10 10 11 11 11 15 15 15 16 16 17 17 18 18 19 19 20 20 21 14 15 13 14 10 14 25 8 12 9 12 13 30 31 9 32 11 12 22 13 23 24 16 26 27 17 18 19 28 20 29 21 33 21 34 35 1.3832 1.4668 1.2174 1.2125 1.4794 1.3941 1.0192 1.3585 1.3636 1.2944 1.4268 1.3917 1.0091 1.0071 1.3705 1.0196 1.5384 1.5083 1.1372 1.5189 1.1167 1.1096 1.5012 1.1067 1.1074 1.4031 1.4019 1.3967 1.0948 1.398 1.0887 1.3991 1.0892 1.3985 1.0886 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 10 10 14 8 9 13 13 30 5 5 9 6 4 4 4 11 11 12 10 10 10 13 13 23 5 5 6 2 2 7 1 1 3 1 1 1 16 16 26 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 4 4 4 5 6 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 14 25 25 12 12 30 31 31 9 32 32 8 11 12 22 12 22 22 13 23 24 23 24 24 6 10 10 7 11 11 3 4 4 16 26 27 26 27 27 17 18 18 19 28 28 20 29 29 21 33 33 21 34 34 20 35 35 116.1298 120.4296 118.6964 120.3981 104.0188 107.4771 119.6801 123.1674 116.5846 111.6747 122.8587 125.4666 107.9201 109.2136 108.343 109.1877 111.2788 109.755 109.0252 111.2845 108.995 111.187 107.812 112.1298 105.1472 108.9092 126.1577 124.9203 120.4184 123.5957 115.9686 124.9101 107.8474 127.2425 109.7237 100.4784 108.9752 113.8297 112.7802 110.2899 119.8052 120.2811 119.9137 119.9535 119.7426 120.3001 119.9077 120.257 119.8349 120.1031 119.8344 120.0625 120.1276 119.8738 119.9984 119.9922 119.9919 120.0158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 14 14 14 25 25 25 10 10 25 25 12 12 8 8 12 9 9 30 30 31 31 5 32 4 4 4 12 12 12 22 22 22 4 4 11 11 22 22 10 10 23 23 24 24 1 1 26 26 27 27 15 15 18 18 15 15 17 17 16 16 28 28 16 16 29 29 17 17 33 33 18 18 34 34 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 14 14 15 15 15 10 10 10 10 10 10 14 14 14 14 8 8 12 12 9 12 12 13 13 13 13 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 4 16 26 27 11 12 22 11 12 22 1 3 1 3 9 32 6 10 8 5 10 2 11 2 11 6 6 13 23 24 13 23 24 13 23 24 5 6 5 6 5 6 2 7 2 7 2 7 17 18 17 18 17 18 19 28 19 28 20 29 20 29 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 35 7.6518 -172.2856 83.4838 -156.3317 -40.4504 -127.5051 111.1336 -7.4874 60.3781 -60.9831 -179.6041 -173.5355 6.529 -1.5534 178.5111 -0.0104 -179.991 0.0662 178.8147 0.0931 -0.1028 -178.8705 2.5478 -178.9083 173.6041 -7.8521 -0.0549 179.9252 175.6897 56.9196 -58.5359 -64.7474 176.4825 61.027 56.0216 -62.7486 -178.2041 -98.185 80.371 141.7357 -39.7084 20.5389 -160.9051 -79.4593 102.0482 40.0174 -138.4751 155.291 -23.2015 -83.713 96.375 164.599 -15.313 37.9694 -141.9427 -179.4872 1.2161 0.4252 -178.8716 179.3617 -0.8835 -0.5502 179.2046 -0.0226 -179.9478 179.2702 -0.655 0.2734 -179.8587 -179.4825 0.3854 -0.2552 179.8637 179.6699 -0.2112 0.1294 -179.9894 -179.7382 0.1429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 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= 11935 NPrTT= 61908 LenC2= 9938 LenP2D= 31561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.96D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00162 0.00578 0.00673 0.00836 0.00860 0.00968 0.01377 0.01543 0.01737 0.01773 0.01831 0.02015 0.02073 0.02085 0.02094 0.02104 0.02106 0.02111 0.02113 0.02120 0.02341 0.02689 0.04385 0.04554 0.05226 0.05469 0.05717 0.06275 0.06605 0.06920 0.06977 0.07208 0.09392 0.11896 0.13017 0.14024 0.15416 0.15957 0.15999 0.16000 0.16000 0.16003 0.16014 0.16023 0.16219 0.18117 0.20048 0.20607 0.21948 0.22001 0.22145 0.22586 0.23339 0.23541 0.24139 0.24979 0.25128 0.25391 0.25713 0.27626 0.28777 0.29885 0.30218 0.31344 0.31678 0.31946 0.32644 0.32894 0.32987 0.33594 0.34433 0.34724 0.34912 0.34963 0.34972 0.35016 0.37363 0.38199 0.39513 0.41681 0.41776 0.43194 0.44427 0.44509 0.45365 0.45700 0.45874 0.46220 0.46235 0.46987 0.47042 0.48203 0.49303 0.51256 0.57065 0.58036 0.86587 0.98251 RFO step: Lambda=-6.49337809D-08. 1 2 0.00103440 0.00000042 0.00000020 0.00000005 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 D77 D78 D79 2.65381 2.84551 2.39408 2.37661 2.78082 2.61139 1.93023 2.58267 2.58700 2.56543 2.64321 2.61153 1.92749 1.93524 2.61902 1.92793 2.93934 2.86392 2.08921 2.91174 2.08215 2.08848 2.85904 2.08100 2.08543 2.68313 2.67955 2.66850 2.07095 2.67008 2.07345 2.67421 2.07046 2.67282 2.07067 2.07099 2.01136 2.12571 2.09594 2.06143 1.77021 1.88023 2.06862 2.10156 2.09953 2.00785 2.14029 2.13500 1.81405 1.93314 1.91737 1.84426 1.96137 1.90729 1.89634 1.98446 1.86798 1.91508 1.85991 1.93239 1.90055 1.95243 2.15890 2.17127 2.14654 2.12457 2.01199 2.18697 1.90080 2.19540 1.94888 1.79515 1.87606 1.95455 1.95130 1.93059 2.10034 2.10260 2.08024 2.09922 2.07932 2.10457 2.10424 2.08646 2.09248 2.09799 2.09090 2.09430 2.09337 2.09450 2.09531 2.09130 2.09627 2.09561 0.07679 -3.07081 1.57256 -2.61178 -0.57360 -2.07578 2.03034 -0.01222 1.04999 -1.12707 3.11355 -3.12560 0.00996 0.03151 -3.11612 0.00487 3.13670 -0.00315 3.10329 0.00233 0.00054 -3.10560 0.02013 -3.13545 2.98658 -0.16899 -0.00470 -3.13656 2.92626 0.87738 -1.18223 -1.20505 3.02925 0.96964 0.90144 -1.14744 3.07613 -1.26593 1.83612 2.85658 -0.32457 0.74379 -2.43735 -1.55704 1.59834 0.49651 -2.63129 2.56079 -0.56702 -1.49518 1.64860 2.78537 -0.35403 0.60752 -2.53189 3.13852 0.01012 -0.00523 -3.13363 -3.14086 -0.00022 0.00289 -3.13966 0.00462 -3.14009 3.13283 -0.01188 0.00007 -3.13871 -3.14056 0.00384 -0.00161 3.13816 -3.14008 -0.00031 -0.00073 -3.14050 3.13805 -0.00172 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00008 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00002 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 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 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00003 -0.00004 -0.00001 0.00004 -0.00001 -0.00003 0.00006 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00002 0.00005 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0.00000 0.00006 0.00011 -0.00012 0.00015 -0.00001 0.00007 0.00008 -0.00021 -0.00008 0.00000 -0.00008 0.00007 0.00008 0.00016 -0.00025 0.00008 -0.00006 -0.00002 0.00020 -0.00007 0.00001 -0.00011 0.00002 -0.00004 0.00008 -0.00006 -0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00041 0.00050 -0.00039 -0.00047 -0.00054 -0.00102 -0.00106 -0.00090 -0.00059 -0.00063 -0.00047 0.00040 0.00050 -0.00002 0.00007 -0.00073 -0.00010 0.00051 0.00015 -0.00029 -0.00014 0.00023 0.00060 -0.00047 0.00107 -0.00001 0.00067 0.00004 0.00075 0.00057 0.00064 0.00073 0.00055 0.00061 0.00070 0.00051 0.00058 0.00023 -0.00018 0.00024 -0.00017 0.00015 -0.00026 -0.00055 0.00051 -0.00042 0.00064 -0.00058 0.00047 -0.00012 -0.00002 -0.00009 0.00001 0.00004 0.00014 0.00008 0.00009 -0.00002 -0.00001 -0.00008 -0.00007 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 2.65383 2.84553 2.39401 2.37658 2.78088 2.61146 1.93023 2.58289 2.58695 2.56540 2.64331 2.61162 1.92754 1.93531 2.61887 1.92793 2.93927 2.86395 2.08916 2.91190 2.08215 2.08850 2.85909 2.08099 2.08544 2.68316 2.67958 2.66853 2.07094 2.67011 2.07348 2.67424 2.07047 2.67285 2.07069 2.07101 2.01131 2.12569 2.09594 2.06146 1.77017 1.88023 2.06869 2.10157 2.09952 2.00786 2.14025 2.13504 1.81408 1.93313 1.91732 1.84426 1.96144 1.90740 1.89622 1.98461 1.86796 1.91515 1.86000 1.93218 1.90047 1.95243 2.15882 2.17135 2.14662 2.12473 2.01174 2.18705 1.90074 2.19538 1.94908 1.79508 1.87607 1.95444 1.95132 1.93055 2.10042 2.10254 2.08023 2.09922 2.07935 2.10454 2.10426 2.08646 2.09247 2.09800 2.09088 2.09430 2.09337 2.09450 2.09531 2.09129 2.09629 2.09560 0.07720 -3.07031 1.57217 -2.61225 -0.57415 -2.07680 2.02928 -0.01312 1.04940 -1.12770 3.11309 -3.12519 0.01045 0.03149 -3.11605 0.00414 3.13660 -0.00264 3.10343 0.00204 0.00039 -3.10538 0.02073 -3.13591 2.98765 -0.16900 -0.00403 -3.13652 2.92702 0.87795 -1.18159 -1.20432 3.02980 0.97026 0.90214 -1.14693 3.07671 -1.26569 1.83594 2.85682 -0.32473 0.74394 -2.43761 -1.55759 1.59885 0.49610 -2.63066 2.56021 -0.56654 -1.49530 1.64857 2.78529 -0.35402 0.60755 -2.53175 3.13860 0.01021 -0.00525 -3.13364 -3.14094 -0.00030 0.00291 -3.13963 0.00462 -3.14009 3.13283 -0.01188 0.00007 -3.13872 -3.14057 0.00383 -0.00159 3.13816 -3.14006 -0.00031 -0.00075 -3.14050 3.13804 -0.00172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.003745 0.001034 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.429078e-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 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 10 10 10 11 11 11 15 15 15 16 16 17 17 18 18 19 19 20 20 21 14 15 13 14 10 14 25 8 12 9 12 13 30 31 9 32 11 12 22 13 23 24 16 26 27 17 18 19 28 20 29 21 33 21 34 35 1.4043 1.5058 1.2669 1.2577 1.4715 1.3819 1.0214 1.3667 1.369 1.3576 1.3987 1.382 1.02 1.0241 1.3859 1.0202 1.5554 1.5155 1.1056 1.5408 1.1018 1.1052 1.5129 1.1012 1.1036 1.4199 1.418 1.4121 1.0959 1.4129 1.0972 1.4151 1.0956 1.4144 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 10 10 14 8 9 13 13 30 5 5 9 6 4 4 4 11 11 12 10 10 10 13 13 23 5 5 6 2 2 7 1 1 3 1 1 1 16 16 26 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 4 4 4 5 6 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 14 25 25 12 12 30 31 31 9 32 32 8 11 12 22 12 22 22 13 23 24 23 24 24 6 10 10 7 11 11 3 4 4 16 26 27 26 27 27 17 18 18 19 28 28 20 29 29 21 33 33 21 34 34 20 35 35 115.2426 121.7942 120.0884 118.1114 101.4254 107.7291 118.523 120.4106 120.2942 115.0414 122.6295 122.3266 103.9374 110.761 109.857 105.6684 112.3783 109.2795 108.6522 113.7012 107.0271 109.7262 106.5652 110.718 108.8936 111.8659 123.6961 124.4048 122.9877 121.729 115.2783 125.3041 108.9078 125.7871 111.6629 102.8545 107.4904 111.9874 111.8013 110.6147 120.3404 120.4703 119.1892 120.2762 119.1364 120.583 120.5639 119.5456 119.8905 120.2059 119.7995 119.9943 119.9415 120.0062 120.0522 119.8227 120.1076 120.0696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 14 14 14 14 25 25 25 10 10 25 25 12 12 8 8 12 9 9 30 30 31 31 5 32 4 4 4 12 12 12 22 22 22 4 4 11 11 22 22 10 10 23 23 24 24 1 1 26 26 27 27 15 15 18 18 15 15 17 17 16 16 28 28 16 16 29 29 17 17 33 33 18 18 34 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 14 14 15 15 15 10 10 10 10 10 10 14 14 14 14 8 8 12 12 9 12 12 13 13 13 13 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 4 16 26 27 11 12 22 11 12 22 1 3 1 3 9 32 6 10 8 5 10 2 11 2 11 6 6 13 23 24 13 23 24 13 23 24 5 6 5 6 5 6 2 7 2 7 2 7 17 18 17 18 17 18 19 28 19 28 20 29 20 29 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 4.3997 -175.9443 90.1012 -149.6438 -32.8651 -118.9336 116.33 -0.7002 60.1602 -64.5762 178.3935 -179.0834 0.5705 1.8056 -178.5405 0.2791 179.7197 -0.1804 177.8052 0.1335 0.0307 -177.9379 1.1531 -179.6478 171.1184 -9.6825 -0.2692 -179.7117 167.6626 50.2701 -67.7368 -69.0441 173.5635 55.5565 51.649 -65.7435 176.2495 -72.5323 105.2017 163.6697 -18.5963 42.6161 -139.6499 -89.2118 91.578 28.4482 -150.762 146.7226 -32.4876 -85.6676 94.4575 159.5902 -20.2847 34.8083 -145.0666 179.824 0.5797 -0.2995 -179.5438 -179.9581 -0.0128 0.1656 -179.8891 0.2646 -179.9141 179.4979 -0.6808 0.0041 -179.8348 -179.941 0.2201 -0.0921 179.8032 -179.9131 -0.0178 -0.042 -179.9374 179.7968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.16679999999985 AuxInfo=1/0/N:21,19,20,17,18,11,15,16,10,13,12,14,7,4,5,6,8,9,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,15.2,16.2,18.2,19.1,20.1/rA:35OO1O1NN2N2NNN2CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s4;s10;s5s6s10;s2s7s11;s1s3s4;s1;s15;s16;s16;s17;s18;s19s20;s10;s11;s11;s4;s15;s15;s17;s18;s7;s7;s8;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.506863 0.000000 2.302809 5.181241 0.000000 2.244677 4.481341 2.336571 0.000000 4.988738 4.540276 4.169494 3.368094 0.000000 5.180728 4.517969 5.120185 3.252489 2.270750 0.000000 6.904940 2.265997 6.174677 4.667067 4.229989 3.259760 0.000000 5.908814 5.399861 5.422454 4.332824 1.358486 2.155333 4.551432 0.000000 6.008903 5.390407 5.893960 4.283972 2.258129 1.294379 4.051066 1.370535 0.000000 3.645411 3.181074 2.896592 1.479372 2.561579 2.602834 3.404102 3.619386 3.644726 0.000000 4.601184 2.415666 4.044853 2.460348 3.740268 3.026109 2.468849 4.563880 4.236196 1.538440 0.000000 4.410446 3.842470 3.872556 2.422417 1.363634 1.426802 3.359158 2.145337 2.195557 1.508342 2.515180 0.000000 5.983321 1.217413 5.034575 3.812697 3.979657 3.474085 1.391740 4.697536 4.453741 2.523939 1.518886 3.039077 0.000000 1.383174 5.257102 1.212506 1.394078 4.003875 4.464861 5.854091 5.106383 5.333876 2.494209 3.595437 3.436849 4.840254 0.000000 1.466842 7.564395 2.746378 3.604549 6.116159 6.582917 8.217732 7.094542 7.341390 4.898683 5.870253 5.710357 7.194567 2.419064 0.000000 2.427239 7.699023 3.308673 4.230958 7.110014 7.431045 8.578151 8.176832 8.343222 5.456037 6.129205 6.540226 7.443897 3.132200 1.501192 0.000000 3.205691 7.146807 3.097259 4.454051 7.189925 7.690582 8.364403 8.388551 8.646867 5.394623 5.964471 6.643975 7.106840 3.338491 2.513213 1.403116 0.000000 3.324204 8.682739 4.636777 5.156566 8.229040 8.273503 9.427854 9.210470 9.229466 6.469515 6.963577 7.545824 8.351081 4.267134 2.518197 1.401909 2.428166 0.000000 4.448451 7.686318 4.332769 5.519847 8.365666 8.735609 9.040225 9.582373 9.772068 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1.17438 0.81404 0.75496 0.53157 0.84787 0.94151 0.83602 0.13963 0.21566 0.15854 1.17439 0.81411 0.75607 0.51270 0.84294 0.94627 0.83286 0.08372 0.15928 0.11711 1.17438 0.81413 0.75618 0.50730 0.85481 0.92654 0.84119 0.17581 0.00314 0.17446 1.17440 0.81414 0.75694 0.51900 0.85284 0.92342 0.84180 0.16680 0.00284 0.18532 0.48842 0.20134 0.50111 0.23697 0.50861 0.26489 0.48833 0.18018 0.51402 0.26342 0.50825 0.24924 0.51089 0.20448 0.51966 0.24185 0.49500 0.17609 0.49537 0.16984 0.47969 0.14928 0.51882 0.24706 0.51955 0.25002 0.51923 0.24731 1.3720 3.7182 -0.3224 3.9764 -95.9036 -133.8652 -112.7801 1.7744 -11.6366 -3.4796 18.2794 -19.6822 1.4029 1.7744 -11.6366 -3.4796 105.5680 97.3031 -16.9669 -66.6350 10.6493 -2.6366 50.2097 43.4833 -12.0623 -3.4241 -8195.9239 -1362.7057 -1121.7856 -147.9786 -261.8382 169.7587 352.1872 21.4803 246.1747 -1746.1596 -1339.9786 -410.9139 -29.8640 -9.5340 90.2676 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 0 276.16679999999985 AuxInfo=1/0/N:21,19,20,17,18,11,15,16,10,13,12,14,7,4,5,6,8,9,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,15.2,16.2,18.2,19.1,20.1/rA:35OO1O1NN2N2NNN2CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s4;s10;s5s6s10;s2s7s11;s1s3s4;s1;s15;s16;s16;s17;s18;s19s20;s10;s11;s11;s4;s15;s15;s17;s18;s7;s7;s8;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.457274 0.000000 2.365424 5.078675 0.000000 2.267046 4.548018 2.350299 0.000000 4.807213 5.123508 4.077024 3.156954 0.000000 5.566587 4.503323 5.264896 3.457893 2.292780 0.000000 6.919270 2.328369 6.028827 4.684251 4.447620 2.967419 0.000000 5.912683 5.874548 5.424158 4.238450 1.366693 2.161050 4.679321 0.000000 6.359780 5.619241 6.069946 4.448465 2.322094 1.357565 3.968892 1.385928 0.000000 3.671010 3.342058 2.901840 1.471547 2.544204 2.578521 3.359249 3.593479 3.686180 0.000000 4.593149 2.456082 3.999983 2.491485 3.838095 2.941554 2.470325 4.613157 4.270221 1.555430 0.000000 4.525706 4.130076 3.933129 2.444854 1.368980 1.398726 3.345076 2.117358 2.226182 1.515523 2.551687 0.000000 5.982745 1.266890 4.945360 3.866206 4.337029 3.344538 1.381962 4.955026 4.532556 2.592344 1.540826 3.180008 0.000000 1.404336 5.214916 1.257650 1.381890 3.839119 4.696977 5.794889 5.077424 5.558416 2.493565 3.565905 3.502068 4.809915 0.000000 1.505780 7.462548 2.795005 3.652089 5.951226 6.977355 8.210118 7.119511 7.714605 4.940890 5.872104 5.840172 7.170951 2.458273 0.000000 2.497655 7.602016 3.463721 4.387934 7.061610 7.842235 8.634987 8.273681 8.742800 5.598271 6.212324 6.743464 7.468626 3.269444 1.512937 0.000000 3.311001 7.031214 3.324927 4.671208 7.283634 8.064627 8.407391 8.578979 9.047507 5.603777 6.077808 6.905194 7.130608 3.539315 2.544637 1.419853 0.000000 3.389659 8.621683 4.806507 5.339630 8.160758 8.737564 9.562661 9.294065 9.658852 6.637747 7.096364 7.762943 8.429464 4.411649 2.544658 1.417957 2.447514 0.000000 4.561911 7.584606 4.594854 5.785743 8.524839 9.116945 9.136653 9.813765 10.186708 6.633229 6.848303 8.026135 7.812458 4.796458 3.842365 2.455958 1.412107 2.823391 0.000000 4.622548 9.081908 5.761265 6.341073 9.288199 9.720469 10.213107 10.447395 10.736345 7.530384 7.770019 8.778077 9.016989 5.475094 3.845082 2.458572 2.828988 1.412948 2.448250 0.000000 5.103784 8.606709 5.675461 6.535217 9.451865 9.894462 10.016643 10.684043 10.979093 7.529443 7.658500 8.896974 8.734992 5.636071 4.352863 2.839926 2.450996 2.447828 1.415130 1.414395 0.000000 3.872499 3.126754 2.386332 2.065542 2.747375 3.368115 3.718385 3.968937 4.317917 1.105562 2.185678 2.142616 2.775457 2.500662 4.896187 5.511050 5.303001 6.700049 6.342961 7.553048 7.398157 0.000000 4.347717 2.575240 3.786143 2.628433 4.665704 4.004202 3.310370 5.579183 5.328555 2.153388 1.101828 3.469199 2.134534 3.408064 5.487234 5.575714 5.313533 6.409436 5.939000 6.940483 6.728269 2.515377 0.000000 4.863078 3.292726 4.755284 2.809598 4.132392 2.702641 2.609793 4.661313 4.051526 2.191166 1.105178 2.770246 2.190986 4.073378 6.256889 6.626770 6.673048 7.351248 7.422367 8.041237 8.074576 3.098064 1.795568 0.000000 2.357609 5.159289 3.231564 1.021435 3.605756 3.500785 4.987504 4.455845 4.473514 2.171610 2.836092 2.823703 4.325597 2.069571 3.858415 4.581490 5.087923 5.301176 6.140797 6.322117 6.692799 3.000588 2.997307 2.753526 0.000000 2.053746 8.400581 3.748217 4.292691 6.405496 7.444119 8.959394 7.460850 8.070978 5.665230 6.641436 6.388984 8.006966 3.261995 1.101219 2.179272 3.445618 2.680925 4.617893 4.081427 4.873485 5.736970 6.333523 6.898494 4.300609 0.000000 2.117563 7.403062 2.397422 3.871381 5.717300 7.051243 8.258043 6.947084 7.703098 4.962155 6.053187 5.795665 7.208472 2.532011 1.103563 2.178757 2.731166 3.402336 4.112468 4.587850 4.871904 4.700791 5.735170 6.582710 4.307257 1.812810 0.000000 3.339093 6.390805 2.593006 4.345570 6.658215 7.598979 7.861432 7.996389 8.544402 5.077416 5.660167 6.360150 6.574317 3.160010 2.739952 2.175360 1.095898 3.437198 2.183978 3.924828 3.447408 4.595688 4.970799 6.393857 4.959922 3.776146 2.541295 0.000000 3.487892 9.228036 5.307853 5.556786 8.278272 8.831931 9.941301 9.317274 9.670163 6.955319 7.482985 7.933506 8.901766 4.731017 2.748518 2.179198 3.441563 1.097225 3.920616 2.178419 3.441623 7.141067 6.901586 7.610791 5.353853 2.448239 3.715156 4.341930 0.000000 7.854528 2.564271 6.792091 5.630055 5.122116 3.759351 1.019986 5.259421 4.562119 4.251057 3.409870 4.166169 2.072769 6.676021 9.101747 9.502539 9.184730 10.465222 9.870780 11.075510 10.799477 4.449123 4.151524 3.610741 5.986436 9.883380 9.087939 8.582619 10.886091 0.000000 6.783792 3.236125 6.164961 4.527367 4.067736 2.204564 1.024086 4.082810 3.167277 3.310221 2.615372 2.954099 2.095554 5.764651 8.162102 8.707398 8.645715 9.583115 9.457524 10.324841 10.267481 3.903488 3.611519 2.409435 4.671009 8.809825 8.265608 8.156570 9.851613 1.772837 0.000000 6.569735 6.773388 6.076287 5.095435 2.100557 3.138745 5.584947 1.020216 2.115145 4.537780 5.619219 3.103525 5.909093 5.800819 7.680527 8.924362 9.270656 9.957556 10.552440 11.163283 11.435051 4.809430 6.570075 5.679933 5.311334 7.943385 7.431472 8.664232 9.934902 6.078076 4.992782 0.000000 5.358442 7.435720 4.961835 6.299578 8.905181 9.488242 9.201736 10.219285 10.588144 6.946828 7.060060 8.385060 7.837831 5.353818 4.718467 3.446899 2.175372 3.919028 1.095639 3.441493 2.180189 6.534918 6.108026 7.732350 6.761943 5.576253 4.823140 2.514217 5.016253 9.850125 9.633335 10.970632 0.000000 5.449734 9.981249 6.787487 7.186661 10.171012 10.498809 11.030925 11.279727 11.512460 8.416141 8.589915 9.630879 9.871627 6.406429 4.721714 3.449794 3.924733 2.178445 3.442105 1.095752 2.180242 8.518955 7.760760 8.763569 7.052787 4.774645 5.531604 5.020571 2.507725 11.910509 11.103547 11.996152 4.348182 0.000000 6.165192 9.202074 6.657618 7.488572 10.434883 10.782824 10.705153 11.666249 11.911436 8.413926 8.409189 9.822074 9.409521 6.649360 5.448783 3.935847 3.443753 3.441392 2.181639 2.180569 1.095921 8.273417 7.420395 8.816799 7.635432 5.949571 5.947612 4.353768 4.347325 11.450411 11.007657 12.442031 2.512598 2.512247 0.000000 0.5678230 0.1325182 0.1155314 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= 227 227 227 227 227 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 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= 11935 NPrTT= 61908 LenC2= 9859 LenP2D= 31179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.10D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1018.17501519736 -1017.51893029625 0.656084901112 -1018.28318245277 -0.764252156525 -1018.48332642079 -0.200143968018 -1018.50658570054 -0.023259279753 -1018.54827204682 -0.041686346281 -1018.55053656491 -0.002264518082 -1018.55074449840 -0.000207933496 -1018.55083606568 -0.000091567277 -1018.55084419712 -0.000008131441 -1018.55069900241 0.000145194711 -1018.55070045850 -0.000001456088 -1018.55070001118 0.000000447311 -1018.55070090856 -0.000000897372 -1018.55070095416 -0.000000045600 -1018.55070095791 -0.000000003753 -1018.55070095790 0.000000000013 -1018.55070095805 -0.000000000150 -1018.55070096 18 1.014826045194e+03 -5.568267749283e+03 1.940526339282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.39787761e-01 1.46286191e+00 -1.26826108e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008964683 0.014322214 0.006914016 -0.016056614 -0.068182981 -0.012989694 -0.005332588 -0.055099713 -0.032280206 -0.000171739 -0.015109851 -0.009461532 -0.017842734 -0.019305520 -0.007355831 -0.035769698 -0.021786836 0.026232332 -0.003873064 0.005354854 -0.001072188 -0.012346715 -0.007918634 0.003766717 0.050221025 0.037455084 -0.015218828 -0.006567591 -0.002511043 -0.008007194 -0.010201918 0.001981616 0.013429676 0.017458755 0.005839586 -0.010576619 0.023949766 0.052412243 0.017538380 0.020851645 0.048428791 0.035808423 -0.004155267 0.008775964 -0.008654600 0.001490235 0.006143720 -0.010492332 0.005414443 -0.009275454 -0.006190371 -0.001232181 0.005391978 0.000545022 0.000712288 -0.009864486 0.001435759 -0.006165254 0.006346577 0.006296339 -0.006723819 -0.005037871 0.006811635 0.001434546 0.018353017 0.008794495 0.005795210 0.000404699 -0.007258640 0.003181342 -0.000837290 -0.004837964 -0.002707753 0.001601533 -0.000362767 -0.006081254 -0.004921898 -0.001187447 -0.000804325 0.000304454 0.001819640 -0.000641865 0.000638682 -0.000777872 0.000200470 0.005304337 -0.001452470 0.004810637 -0.010039449 0.000058432 -0.002060101 0.013182052 0.000392849 0.000969599 0.001621416 0.002135401 -0.000102305 -0.004366308 0.000337691 -0.003349382 0.002505840 0.002778119 -0.003268477 -0.002111323 0.003081632 0.068182981 0.016288405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1018.56929579188 -1018.56931862534 -0.000022833460 -1018.56931473301 0.000003892335 -1018.56931902365 -0.000004290643 -1018.56931915413 -0.000000130475 -1018.56931916702 -0.000000012891 -1018.56931916768 -0.000000000662 -1018.56931916777 -0.000000000094 -1018.56931916780 -0.000000000025 -1018.56931917 9 1.013987243524e+03 -5.525760967738e+03 1.919811174273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 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 -18.802425 -18.751305 -18.730050 -14.143658 -14.111845 -14.087856 -14.072232 -14.042247 -14.015937 -10.050897 -10.004727 -10.000036 -9.982822 -9.958198 -9.919523 -9.917875 -9.910669 -9.910214 -9.909794 -9.907682 -9.904947 -1.087143 -1.009553 -0.941862 -0.929287 -0.907798 -0.875765 -0.839928 -0.823347 -0.780252 -0.733143 -0.702173 -0.676483 -0.658365 -0.650157 -0.630957 -0.589616 -0.560448 -0.549451 -0.542486 -0.533952 -0.525010 -0.496358 -0.489105 -0.471997 -0.463206 -0.455570 -0.441433 -0.425101 -0.420344 -0.412989 -0.399259 -0.391319 -0.376775 -0.375415 -0.367054 -0.363669 -0.356452 -0.343447 -0.337091 -0.329672 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0.719255 0.721624 0.756225 0.769114 0.788198 0.792674 0.802593 0.809809 0.811367 0.823618 0.830947 0.838057 0.844245 0.872068 0.891667 0.908752 0.924301 0.947424 0.955971 0.962482 0.982541 0.988540 1.009354 1.012051 1.030527 1.050251 1.064418 1.103607 1.107885 1.118237 1.125044 1.156724 1.169561 1.193421 1.227012 1.245505 1.267057 1.302900 1.324968 1.329391 1.371912 1.403023 1.446376 1.484530 1.503475 1.677098 1.686617 1.743270 22.292669 22.351689 22.428399 22.470367 22.519082 22.551463 22.590471 22.595204 22.640211 22.651698 22.671561 22.772948 31.260538 31.379122 31.432068 31.450871 31.479250 31.501580 41.518962 41.536975 41.555880 29.116213 29.117524 29.117752 22.044158 22.048217 22.046692 22.045626 22.045202 22.045723 15.959091 15.958699 15.952495 15.958721 15.957987 15.955352 15.955456 15.955178 15.956080 15.956176 15.955874 15.954738 1.926924 2.405516 2.486734 2.757297 2.287906 1.975744 2.125601 2.140490 1.503052 1.617318 1.633203 1.607936 1.991520 1.643799 1.751764 1.825732 1.602684 1.431823 1.709280 1.579826 1.671167 1.598949 1.382707 1.399709 1.111662 1.565996 1.308345 1.468819 1.441196 1.460812 1.854286 1.642964 1.313192 1.530307 1.420512 1.624625 1.699164 1.704154 2.036526 1.488770 1.270381 1.761916 1.480903 1.713383 1.671984 1.554257 2.002806 2.145904 2.270636 2.178713 2.210711 1.168695 1.930400 1.449498 2.352472 2.320176 2.089192 1.574662 1.377400 2.177919 2.413976 1.694898 2.014141 1.694602 1.453059 2.231846 1.604106 1.542034 1.586749 1.479498 1.895031 1.582164 1.737332 1.184778 1.271415 1.528403 1.822429 2.012209 1.271593 1.452224 1.626040 1.447656 1.781002 1.504297 1.954576 1.652288 2.103251 0.971353 1.219287 1.749729 1.511087 1.460560 1.668914 1.443725 1.465430 1.330818 1.884059 1.555547 1.709090 1.810786 1.785996 1.838721 1.742189 2.200587 1.769583 1.889199 2.043878 1.942542 1.846907 1.897568 1.992005 1.996065 1.929518 1.832405 1.763149 1.976086 2.064469 2.059227 2.094210 2.040814 2.237678 1.988007 2.287717 1.942826 3.070306 2.183110 2.030887 2.452532 1.968773 2.800469 2.377549 2.012659 2.433311 2.202330 2.066840 1.928649 1.983808 2.093763 2.177184 2.141193 2.200332 2.327464 2.871161 2.115856 2.214826 2.042615 2.135901 2.267255 2.706921 2.421373 2.552209 2.772905 2.669979 2.642390 2.591510 2.635044 2.688184 2.651592 2.682321 2.799754 2.805040 2.823880 2.754817 2.908581 2.817938 2.903272 2.922713 2.943229 2.950555 2.776665 2.746910 2.879204 2.977767 2.845404 3.149463 2.863781 2.681311 2.666161 2.725408 2.748228 2.756292 2.937299 3.384187 3.138710 2.904125 3.527586 3.101726 3.471052 3.130209 3.524553 3.900346 2.941554 3.636616 5.141041 5.098800 5.201930 57.409570 57.401264 57.409551 57.403401 57.409800 57.406499 57.398402 57.399412 57.379556 57.386889 57.395504 57.381189 80.110788 80.064421 80.059635 80.072769 80.068621 80.059365 105.844700 105.846281 105.845276 1.013987243524D+03 PT6652.700S 2018-04-21T16:47:47.000+02:00 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 N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.271152 -0.210413 -0.250906 -0.390722 -0.013847 -0.147995 -0.618129 -0.342830 -0.003032 -0.133720 -0.528299 0.063372 0.194981 0.304553 -0.504273 0.484341 -0.363932 -0.414166 -0.239455 -0.227937 -0.237515 0.310238 0.261922 0.226495 0.331488 0.222562 0.242504 0.284631 0.238492 0.328919 0.334787 0.371026 0.234120 0.230426 0.233466 0.00000 -14.08786 -14.07223 -14.04225 -14.01594 -10.05090 -10.00473 -10.00004 -9.98282 -9.95820 -9.91952 -9.91788 -9.91067 -9.91021 -9.90979 -9.90768 -9.90495 -1.08714 -1.00955 -0.94186 -0.92929 -0.90780 -0.87576 -0.83993 -0.82335 -0.78025 -0.73314 -0.70217 -0.67648 -0.65837 -0.65016 -0.63096 -0.58962 -0.56045 -0.54945 -0.54249 -0.53395 -0.52501 -0.49636 -0.48911 -0.47200 -0.46321 -0.45557 -0.44143 -0.42510 -0.42034 -0.41299 -0.39926 -0.39132 -0.37677 -0.37541 -0.36705 -0.36367 -0.35645 -0.34345 -0.33709 -0.32967 -0.32856 -0.32263 -0.31324 -0.31140 -0.29747 -0.29674 -0.29279 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0.00249 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13241 0.85930 0.95028 0.89359 1.00523 1.15649 1.25081 0.22490 0.36163 0.45646 1.13253 0.85919 0.97476 0.85025 1.29082 1.05682 1.02771 0.44674 0.22684 0.38596 1.13251 0.85920 0.97173 0.85854 1.25018 1.05427 1.08111 0.43649 0.27852 0.36601 1.15910 0.83121 0.82005 0.70362 0.97455 1.02344 1.12952 0.15668 0.21636 0.36487 1.16012 0.82985 0.92040 0.82317 0.87140 0.87101 1.06788 0.08879 0.20203 0.16162 1.16004 0.82993 0.90992 0.81755 0.87169 0.86664 1.10093 0.08901 0.23962 0.29447 1.15916 0.83127 0.82931 0.72706 0.96531 1.00975 1.16099 0.17405 0.21916 0.53252 1.15944 0.83084 0.86922 0.68819 0.96964 1.06531 0.99292 0.21494 0.34548 0.21661 1.16042 0.82962 0.94816 0.84761 1.02398 0.91927 0.77719 0.22479 0.25265 0.01564 1.17430 0.81410 0.73109 0.59844 0.79671 0.89940 0.91741 0.00789 0.10736 0.07130 1.17425 0.81416 0.72735 0.65997 0.92541 0.90413 0.85601 0.20278 0.13142 0.11103 1.17446 0.81392 0.78819 0.36883 0.88559 0.83105 0.82819 0.00338 0.16782 0.05520 1.17460 0.81411 0.79172 0.25182 0.85461 0.87940 0.72778 0.08846 0.06068 0.16615 1.17451 0.81433 0.80181 0.12891 0.83120 0.82943 0.80943 0.07206 0.09297 0.12834 1.17441 0.81407 0.74279 0.71729 0.72090 0.97742 0.89325 0.05791 0.23768 0.14422 1.17439 0.81404 0.75856 0.36545 0.84638 0.91399 0.82820 0.01426 -0.22785 0.04047 1.17441 0.81403 0.75514 0.56597 0.85759 0.91832 0.83010 0.17699 0.08712 0.18594 1.17441 0.81407 0.75481 0.54455 0.84736 0.93283 0.82514 0.13071 0.20487 0.16373 1.17442 0.81414 0.75626 0.52237 0.84117 0.93912 0.82307 0.07920 0.15079 0.12703 1.17442 0.81416 0.75587 0.52020 0.85505 0.91852 0.83052 0.17049 0.01496 0.17106 1.17443 0.81417 0.75708 0.53142 0.85224 0.91342 0.83240 0.16378 0.00085 0.19279 0.50105 0.19301 0.50632 0.23678 0.51000 0.26905 0.48825 0.18553 0.51528 0.26307 0.50798 0.24480 0.51115 0.21413 0.51595 0.25236 0.48949 0.18161 0.47939 0.16033 0.48133 0.14893 0.51553 0.25382 0.51601 0.25690 0.51576 0.25413 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 N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.291089 -0.251598 -0.288552 -0.379414 0.003740 -0.179792 -0.608577 -0.352607 0.000665 -0.118018 -0.506513 0.083372 0.190672 0.317009 -0.479937 0.472090 -0.365628 -0.392485 -0.227583 -0.225252 -0.232573 0.305941 0.256901 0.220948 0.326218 0.221653 0.247222 0.274718 0.231689 0.328897 0.360282 0.369733 0.230658 0.227089 0.230119 0.00000 5.21687351e-01 1.88792403e+00 -4.91002389e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3260 4.7986 -1.2480 5.1325 -96.1386 -131.3368 -115.9283 3.8342 -14.8785 -2.7037 18.3293 -16.8689 -1.4604 3.8342 -14.8785 -2.7037 56.6468 110.2650 -29.3203 -47.3569 12.4468 -13.1412 40.3758 51.0124 -25.3966 -6.8071 -8791.1352 -1392.6650 -1156.3443 -220.5397 -309.1522 150.9835 405.6218 19.4523 289.5231 -1706.3668 -1442.3401 -420.9771 -68.6685 -38.5040 104.1172 0 -1018.5693192 9.149E-9 2.239E-5 13.6273816,-12.5416348,-1.0857467,2.8506398,-11.0618065,-2.010139 C01 [X(C12H14N6O3)] 0.5216874 1.887924 -0.4910024 @ 0.000007435 0.000038070 -0.000019630 0.000004875 0.000015362 0.000032171 0.000000677 -0.000023045 -0.000014880 -0.000004829 -0.000005386 0.000004847 -0.000104009 -0.000010400 0.000033153 -0.000005706 -0.000013227 0.000026868 0.000005663 -0.000008042 0.000000523 0.000124019 0.000024983 0.000028213 -0.000033998 0.000017844 -0.000059083 0.000008733 -0.000001131 0.000028266 -0.000032865 0.000031058 -0.000002181 0.000027335 -0.000032882 -0.000046943 0.000007400 -0.000041961 -0.000036085 0.000009667 0.000017064 0.000010519 0.000001549 -0.000022111 0.000017219 0.000000283 -0.000013607 -0.000010387 -0.000009873 -0.000008900 -0.000001855 -0.000003918 -0.000001533 -0.000000314 -0.000003039 0.000008620 0.000000151 -0.000000728 0.000003171 -0.000002642 0.000001665 0.000000362 -0.000000780 -0.000003412 0.000005551 -0.000007969 0.000001139 -0.000002374 -0.000005832 0.000008680 -0.000006386 0.000008345 -0.000005433 0.000003593 -0.000002621 0.000005475 -0.000002897 0.000007032 0.000000731 -0.000000949 -0.000006163 -0.000001347 0.000002483 0.000005712 0.000000008 0.000003184 -0.000003410 0.000002175 -0.000002007 0.000005620 -0.000009261 0.000026046 0.000019186 0.000001423 -0.000006743 -0.000004850 0.000001196 0.000000410 0.000000832 -0.000000478 0.000003189 -0.000003476 -0.000001230 0.000002593 0.000000447 276.16679999999985 AuxInfo=1/0/N:21,19,20,17,18,11,15,16,10,13,12,14,7,4,5,6,8,9,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,15.2,16.2,18.2,19.1,20.1/rA:35OO1O1NN2N2NNN2CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s4;s10;s5s6s10;s2s7s11;s1s3s4;s1;s15;s16;s16;s17;s18;s19s20;s10;s11;s11;s4;s15;s15;s17;s18;s7;s7;s8;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000297239 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H14N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.16679999999985 0 1 AuxInfo=1/0/N:21,19,20,17,18,11,15,16,10,13,12,14,7,4,5,6,8,9,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,15.2,16.2,18.2,19.1,20.1/rA:35OO1O1NN2N2NNN2CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s4;s10;s5s6s10;s2s7s11;s1s3s4;s1;s15;s16;s16;s17;s18;s19s20;s10;s11;s11;s4;s15;s15;s17;s18;s7;s7;s8;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8985.inp" -scrdir="/scratch/" chk=000297239-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297239 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000171 0.000051 0.080712 0.029240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.621381e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1573.3932062362 238 560 238 76 76 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 0 276.16679999999985 AuxInfo=1/0/N:21,19,20,17,18,11,15,16,10,13,12,14,7,4,5,6,8,9,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,15.2,16.2,18.2,19.1,20.1/rA:35OO1O1NN2N2NNN2CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s4;s10;s5s6s10;s2s7s11;s1s3s4;s1;s15;s16;s16;s17;s18;s19s20;s10;s11;s11;s4;s15;s15;s17;s18;s7;s7;s8;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.457274 0.000000 2.365424 5.078676 0.000000 2.267046 4.548019 2.350299 0.000000 4.807213 5.123509 4.077023 3.156954 0.000000 5.566588 4.503324 5.264896 3.457893 2.292780 0.000000 6.919270 2.328369 6.028827 4.684251 4.447620 2.967419 0.000000 5.912684 5.874548 5.424158 4.238450 1.366693 2.161050 4.679321 0.000000 6.359780 5.619241 6.069945 4.448465 2.322094 1.357565 3.968892 1.385928 0.000000 3.671011 3.342058 2.901841 1.471547 2.544204 2.578521 3.359248 3.593479 3.686179 0.000000 4.593149 2.456082 3.999983 2.491485 3.838096 2.941555 2.470325 4.613157 4.270221 1.555429 0.000000 4.525706 4.130077 3.933129 2.444854 1.368980 1.398726 3.345076 2.117359 2.226182 1.515522 2.551686 0.000000 5.982745 1.266890 4.945360 3.866206 4.337029 3.344539 1.381962 4.955026 4.532556 2.592344 1.540826 3.180008 0.000000 1.404336 5.214917 1.257650 1.381890 3.839119 4.696977 5.794889 5.077424 5.558416 2.493566 3.565906 3.502067 4.809915 0.000000 1.505780 7.462548 2.795005 3.652089 5.951226 6.977355 8.210118 7.119511 7.714605 4.940890 5.872104 5.840172 7.170952 2.458273 0.000000 2.497656 7.602017 3.463722 4.387934 7.061610 7.842236 8.634988 8.273682 8.742800 5.598272 6.212324 6.743464 7.468626 3.269444 1.512936 0.000000 3.311000 7.031214 3.324927 4.671208 7.283634 8.064627 8.407391 8.578979 9.047506 5.603778 6.077808 6.905194 7.130608 3.539316 2.544636 1.419852 0.000000 3.389658 8.621684 4.806507 5.339630 8.160758 8.737565 9.562661 9.294065 9.658851 6.637748 7.096364 7.762942 8.429465 4.411649 2.544657 1.417957 2.447514 0.000000 4.561911 7.584606 4.594854 5.785743 8.524839 9.116945 9.136653 9.813765 10.186707 6.633229 6.848302 8.026135 7.812457 4.796458 3.842364 2.455958 1.412108 2.823392 0.000000 4.622548 9.081909 5.761266 6.341073 9.288200 9.720470 10.213107 10.447395 10.736345 7.530385 7.770019 8.778077 9.016989 5.475095 3.845082 2.458572 2.828989 1.412949 2.448250 0.000000 5.103784 8.606710 5.675461 6.535217 9.451866 9.894462 10.016643 10.684043 10.979093 7.529444 7.658500 8.896974 8.734993 5.636072 4.352862 2.839926 2.450997 2.447828 1.415131 1.414395 0.000000 3.872499 3.126754 2.386331 2.065542 2.747375 3.368116 3.718385 3.968937 4.317917 1.105562 2.185678 2.142616 2.775456 2.500662 4.896187 5.511051 5.303001 6.700049 6.342961 7.553048 7.398157 0.000000 4.347718 2.575240 3.786143 2.628433 4.665704 4.004202 3.310369 5.579183 5.328555 2.153388 1.101828 3.469199 2.134534 3.408065 5.487234 5.575715 5.313533 6.409437 5.939000 6.940484 6.728270 2.515376 0.000000 4.863078 3.292727 4.755284 2.809598 4.132393 2.702642 2.609793 4.661314 4.051526 2.191167 1.105179 2.770246 2.190987 4.073378 6.256890 6.626771 6.673048 7.351248 7.422366 8.041237 8.074576 3.098064 1.795568 0.000000 2.357609 5.159290 3.231564 1.021436 3.605755 3.500785 4.987505 4.455845 4.473513 2.171610 2.836092 2.823702 4.325597 2.069571 3.858415 4.581491 5.087923 5.301177 6.140797 6.322118 6.692800 3.000588 2.997308 2.753526 0.000000 2.053746 8.400582 3.748217 4.292691 6.405496 7.444119 8.959394 7.460850 8.070978 5.665231 6.641437 6.388983 8.006966 3.261995 1.101219 2.179272 3.445618 2.680924 4.617893 4.081428 4.873485 5.736971 6.333523 6.898495 4.300609 0.000000 2.117563 7.403063 2.397422 3.871381 5.717300 7.051243 8.258043 6.947084 7.703098 4.962155 6.053187 5.795665 7.208471 2.532011 1.103563 2.178758 2.731166 3.402336 4.112469 4.587851 4.871904 4.700791 5.735170 6.582710 4.307257 1.812810 0.000000 3.339093 6.390805 2.593006 4.345570 6.658215 7.598979 7.861432 7.996389 8.544401 5.077417 5.660166 6.360149 6.574317 3.160010 2.739951 2.175360 1.095898 3.437198 2.183978 3.924828 3.447408 4.595687 4.970799 6.393857 4.959922 3.776146 2.541294 0.000000 3.487891 9.228036 5.307852 5.556786 8.278272 8.831931 9.941300 9.317273 9.670162 6.955319 7.482985 7.933505 8.901765 4.731016 2.748517 2.179197 3.441563 1.097224 3.920616 2.178420 3.441623 7.141066 6.901586 7.610790 5.353853 2.448239 3.715156 4.341930 0.000000 7.854528 2.564270 6.792090 5.630054 5.122116 3.759351 1.019986 5.259421 4.562119 4.251057 3.409870 4.166169 2.072769 6.676021 9.101747 9.502539 9.184730 10.465222 9.870780 11.075511 10.799477 4.449123 4.151523 3.610741 5.986436 9.883380 9.087939 8.582619 10.886091 0.000000 6.783792 3.236125 6.164960 4.527367 4.067736 2.204564 1.024086 4.082810 3.167277 3.310221 2.615372 2.954099 2.095555 5.764651 8.162102 8.707399 8.645715 9.583115 9.457524 10.324842 10.267482 3.903488 3.611519 2.409436 4.671009 8.809825 8.265608 8.156570 9.851612 1.772837 0.000000 6.569736 6.773388 6.076287 5.095436 2.100557 3.138745 5.584947 1.020216 2.115145 4.537780 5.619219 3.103525 5.909092 5.800819 7.680527 8.924362 9.270656 9.957556 10.552440 11.163284 11.435051 4.809430 6.570074 5.679933 5.311334 7.943385 7.431472 8.664232 9.934902 6.078075 4.992782 0.000000 5.358441 7.435720 4.961835 6.299578 8.905181 9.488242 9.201736 10.219285 10.588144 6.946828 7.060060 8.385060 7.837831 5.353818 4.718467 3.446898 2.175373 3.919028 1.095638 3.441492 2.180189 6.534918 6.108026 7.732349 6.761943 5.576253 4.823140 2.514218 5.016252 9.850125 9.633335 10.970631 0.000000 5.449734 9.981249 6.787488 7.186661 10.171012 10.498809 11.030925 11.279728 11.512460 8.416142 8.589915 9.630879 9.871628 6.406429 4.721714 3.449794 3.924734 2.178445 3.442106 1.095752 2.180242 8.518956 7.760761 8.763568 7.052787 4.774645 5.531604 5.020572 2.507726 11.910509 11.103547 11.996152 4.348182 0.000000 6.165192 9.202074 6.657618 7.488572 10.434883 10.782824 10.705153 11.666249 11.911435 8.413927 8.409189 9.822074 9.409521 6.649361 5.448783 3.935847 3.443754 3.441393 2.181639 2.180569 1.095921 8.273417 7.420396 8.816799 7.635432 5.949572 5.947612 4.353769 4.347325 11.450411 11.007657 12.442031 2.512597 2.512248 0.000000 C12H14N6O3 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 0 276.16679999999985 AuxInfo=1/0/N:21,19,20,17,18,11,15,16,10,13,12,14,7,4,5,6,8,9,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,15.2,16.2,18.2,19.1,20.1/rA:35OO1O1NN2N2NNN2CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s4;s10;s5s6s10;s2s7s11;s1s3s4;s1;s15;s16;s16;s17;s18;s19s20;s10;s11;s11;s4;s15;s15;s17;s18;s7;s7;s8;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5678230 0.1325182 0.1155314 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= 11935 NPrTT= 61908 LenC2= 9859 LenP2D= 31179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.10D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1018.18926409339 -1017.42801626765 0.761247825747 -1018.18971975977 -0.761703492122 -1018.51584528584 -0.326125526071 -1018.53342654929 -0.017581263451 -1018.56737896986 -0.033952420575 -1018.56908970005 -0.001710730186 -1018.56918904493 -0.000099344883 -1018.56922883201 -0.000039787079 -1018.56923998381 -0.000011151792 -1018.56925098855 -0.000011004746 -1018.56926020771 -0.000009219157 -1018.56935722532 -0.000097017609 -1018.56935795885 -0.000000733536 -1018.56935636281 0.000001596043 -1018.56935934838 -0.000002985573 -1018.56935943209 -0.000000083704 -1018.56935943484 -0.000000002753 -1018.56935943532 -0.000000000479 -1018.56935943541 -0.000000000094 -1018.56935943543 -0.000000000017 -1018.56935944 21 1.013987091351e+03 -5.525760754897e+03 1.919811097874e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 3.00D+02 5.66D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.62D+02 3.59D+00. 105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 6.60D-01 1.05D-01. 105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 4.82D-04 2.19D-03. 88 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.04D-07 3.60D-05. 13 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 9.67D-12 2.72D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.76D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 524 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.330 -21.150 168.826 6.347 9.536 135.636 342.306 -53.004 313.194 -1.623 33.966 305.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3403.600S 2018-04-21T17:03:02.000+02:00 -18.80242 -18.75132 -18.73005 -14.14366 -14.11184 -14.08785 -14.07222 -14.04226 -14.01594 -10.05090 -10.00473 -10.00002 -9.98282 -9.95820 -9.91953 -9.91787 -9.91067 -9.91022 -9.90979 -9.90768 -9.90494 -1.08714 -1.00956 -0.94186 -0.92929 -0.90779 -0.87577 -0.83992 -0.82335 -0.78027 -0.73315 -0.70217 -0.67648 -0.65836 -0.65016 -0.63095 -0.58961 -0.56045 -0.54945 -0.54248 -0.53395 -0.52501 -0.49636 -0.48911 -0.47200 -0.46323 -0.45557 -0.44143 -0.42510 -0.42034 -0.41299 -0.39926 -0.39132 -0.37677 -0.37542 -0.36705 -0.36367 -0.35645 -0.34345 -0.33709 -0.32967 -0.32856 -0.32263 -0.31324 -0.31140 -0.29747 -0.29674 -0.29279 -0.28020 -0.25258 -0.23773 -0.23432 -0.22860 -0.22604 -0.22588 -0.19870 -0.10984 -0.06085 -0.05005 -0.04018 -0.02695 -0.00834 0.01972 0.05247 0.06363 0.07045 0.08587 0.09301 0.09553 0.09716 0.10260 0.11314 0.11832 0.12440 0.12983 0.13681 0.14160 0.14604 0.15197 0.15462 0.16011 0.16340 0.17016 0.17692 0.18379 0.18837 0.20005 0.20313 0.22207 0.22494 0.23538 0.25360 0.25970 0.26770 0.27294 0.27567 0.28054 0.28660 0.29562 0.30802 0.30925 0.31777 0.32619 0.33296 0.34214 0.34641 0.35068 0.35592 0.35933 0.36467 0.36665 0.37097 0.37717 0.38592 0.38966 0.39820 0.40230 0.40777 0.41175 0.41627 0.42430 0.42846 0.43719 0.44216 0.44867 0.45920 0.46834 0.47940 0.48599 0.49226 0.49926 0.50203 0.50765 0.51374 0.52563 0.53513 0.55425 0.56825 0.56983 0.58457 0.60108 0.60560 0.61469 0.62331 0.63749 0.64147 0.66465 0.68411 0.69522 0.71926 0.72162 0.75623 0.76909 0.78822 0.79269 0.80258 0.80980 0.81137 0.82362 0.83095 0.83807 0.84423 0.87208 0.89167 0.90876 0.92428 0.94742 0.95599 0.96248 0.98254 0.98855 1.00936 1.01206 1.03055 1.05029 1.06443 1.10359 1.10791 1.11823 1.12504 1.15672 1.16956 1.19343 1.22703 1.24552 1.26705 1.30294 1.32497 1.32940 1.37192 1.40307 1.44637 1.48453 1.50350 1.67707 1.68665 1.74326 22.29267 22.35168 22.42840 22.47037 22.51908 22.55146 22.59047 22.59520 22.64021 22.65170 22.67156 22.77295 31.26054 31.37912 31.43207 31.45087 31.47924 31.50159 41.51896 41.53696 41.55587 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 N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.291045 -0.251647 -0.288521 -0.379494 0.003766 -0.179880 -0.608657 -0.352698 0.000715 -0.118148 -0.506557 0.083552 0.190807 0.317038 -0.479955 0.472197 -0.365768 -0.392467 -0.227661 -0.225228 -0.232555 0.306001 0.256912 0.220971 0.326240 0.221637 0.247228 0.274733 0.231688 0.328886 0.360274 0.369738 0.230684 0.227094 0.230123 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 O O O N N N N N N C C C C C C C C C C C C -0.291045 -0.251647 -0.288521 -0.053254 0.003766 -0.179880 0.080502 0.017040 0.000715 0.187853 -0.028674 0.083552 0.190807 0.317038 -0.011090 0.472197 -0.091035 -0.160779 0.003023 0.001866 -0.002432 0.00000 5.25192396e-01 -1.68088688e+00 -9.87906387e-01 2.22330321e+02 -2.11504486e+01 1.68826263e+02 6.34660104e+00 9.53610019e+00 1.35635584e+02 -1.7010 -0.0004 0.0003 0.0005 2.2732 9.1803 13.5423 17.4181 23.5744 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 12.6818 17.2334 22.9854 37.0653 46.8293 57.1877 69.8512 85.7809 110.1152 146.2641 152.4045 198.5161 204.1197 238.0491 266.2708 320.1722 338.1405 384.6959 404.2610 406.4158 443.6135 469.0760 521.2743 540.5441 572.1212 589.4533 611.2436 618.2507 636.5192 647.6232 665.9750 687.7667 696.8312 706.4205 713.5483 735.9772 760.1757 772.6576 815.9687 856.4342 859.5860 874.4548 929.0417 934.6744 946.2830 956.8419 963.8821 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