Gaussian 09 GINC-KIMIK2022 CBGUSER 000037015 EM64L-G09RevD.01 4-May-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 268.18609999999984 0 1 AuxInfo=1/0/N:17,19,21,13,15,20,10,9,16,14,8,12,7,11,18,3,6,5,4,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1/rA:43OO1NNN2N2C3C3CCC3C3CC3CC3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s3;s9;s4s6s8;s7;s10;s5s8;s4;s6s12;s13;s1s2s12;s15;s1;s20;s9;s9;s10;s10;s3;s13;s13;s14;s15;s15;s16;s17;s17;s17;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3734.inp" -scrdir="/scratch/" chk=000037015.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037015 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 16 16 14 14 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 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 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 R42 R43 R44 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 13 13 14 15 15 15 16 17 17 17 19 19 19 20 20 20 21 21 21 18 20 18 7 9 26 5 11 15 14 11 16 8 12 11 14 10 22 23 13 24 25 16 18 17 27 28 29 19 30 31 32 33 34 35 36 37 38 21 39 40 41 42 43 1.3676 1.4315 1.2372 1.3861 1.4431 1.0143 1.3454 1.3637 1.4439 1.3371 1.3445 1.355 1.4115 1.4057 1.386 1.409 1.5263 1.0963 1.0949 1.5309 1.0968 1.0974 1.3908 1.4562 1.5209 1.0962 1.0958 1.0788 1.519 1.0953 1.0959 1.0876 1.0946 1.0944 1.0946 1.0951 1.0944 1.0951 1.5139 1.0955 1.0956 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 A77 A78 18 7 7 9 5 5 11 4 11 3 3 8 7 7 11 3 3 3 10 10 22 9 9 9 13 13 24 4 4 6 7 7 16 10 10 10 17 17 27 5 5 8 4 4 4 19 19 30 6 6 12 13 13 13 33 33 34 1 1 2 15 15 15 36 36 37 1 1 1 21 21 39 20 20 20 41 41 42 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 9 26 26 11 15 15 14 16 8 12 12 11 14 14 10 22 23 22 23 23 13 24 25 24 25 25 6 8 8 16 18 18 17 27 28 27 28 28 8 29 29 19 30 31 30 31 31 12 32 32 33 34 35 34 35 35 2 12 12 36 37 38 37 38 38 21 39 40 39 40 40 41 42 43 42 43 43 116.7926 123.7438 117.1343 117.981 113.6547 119.512 126.8332 103.4456 112.4186 122.3481 121.8438 115.8081 118.6437 137.256 104.1004 110.7767 111.0956 109.8009 108.0567 107.8745 109.1541 112.6724 108.6819 109.6565 109.4327 109.2972 106.9341 126.5344 105.9978 127.4678 119.6393 121.0922 119.2686 111.4111 109.7979 110.477 109.0855 108.7296 107.2337 112.8016 116.9874 130.2102 112.243 108.1274 107.897 110.5053 110.4865 107.4106 126.0225 112.5854 121.3867 111.0123 110.2558 110.9779 108.0692 108.3303 108.0898 124.1319 111.5081 124.3601 111.1193 110.3176 111.147 108.2062 107.7475 108.1858 109.01 109.384 109.3807 109.8271 109.8339 109.3897 110.9621 110.5901 110.5961 108.8561 108.8543 106.8684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 18 18 18 9 9 26 26 7 7 7 26 26 26 11 15 5 5 15 15 5 5 5 11 11 11 4 4 16 16 11 11 3 3 12 12 3 3 8 8 7 7 14 14 7 7 11 11 3 3 3 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 7 7 18 18 7 7 16 16 10 10 10 27 27 27 28 28 28 4 4 4 30 30 30 31 31 31 1 1 1 39 39 39 40 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 18 18 20 20 20 7 7 7 7 9 9 9 9 9 9 5 5 11 11 11 11 15 15 15 15 15 15 14 14 11 11 16 16 8 8 8 8 12 12 12 12 11 11 11 11 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 2 12 21 39 40 8 12 8 12 10 22 23 10 22 23 14 14 6 8 6 8 19 30 31 19 30 31 8 29 4 8 12 32 11 14 11 14 16 18 16 18 4 6 4 6 5 29 5 29 13 24 25 13 24 25 13 24 25 17 27 28 17 27 28 17 27 28 6 32 6 32 1 2 1 2 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 41 42 43 41 42 43 41 42 43 -0.0073 -179.9414 -179.9964 59.9027 -59.8893 -20.005 159.9298 147.5132 -32.552 -162.5438 -42.4318 78.4104 30.0362 150.1483 -89.0096 -0.023 179.8531 -179.977 0.037 0.1578 -179.8283 90.145 -147.7069 -31.8214 -89.9968 32.1512 148.0368 -0.0002 -179.706 -179.987 -0.0039 -0.01 179.1474 179.9684 -0.0145 0.03 -179.9529 -179.9812 0.0148 -0.0424 179.9536 179.9786 -0.0072 -0.0333 179.9809 -179.9938 -0.3371 0.0216 179.6784 61.9093 -176.633 -60.0639 -60.0008 61.4569 178.026 -177.889 -56.4313 60.1378 177.309 56.3492 -61.7205 56.2789 -64.6809 177.2494 -60.515 178.5253 60.4556 0.0347 -179.0541 -179.9614 0.9498 -150.057 30.0091 29.939 -149.9949 -60.2179 -179.9479 60.3187 61.1576 -58.5724 -178.3058 177.7951 58.0651 -61.6683 -59.791 -179.8023 60.1939 179.423 59.4117 -60.5921 60.6882 -59.323 -179.3268 -179.9826 -59.076 59.1091 -60.1555 60.7511 178.9362 60.1902 -178.9031 -60.7181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12490 LenP2D= 38858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.96D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00164 0.00245 0.00407 0.00451 0.00515 0.00582 0.00929 0.01274 0.01443 0.01613 0.01866 0.01958 0.01977 0.02034 0.02088 0.02160 0.02190 0.02272 0.02312 0.02901 0.03404 0.03631 0.04045 0.04405 0.04507 0.04730 0.04884 0.04888 0.05380 0.05504 0.05554 0.05572 0.05595 0.05616 0.05675 0.05682 0.05785 0.05819 0.06467 0.08342 0.08695 0.09268 0.09659 0.11177 0.12165 0.12379 0.12699 0.12833 0.13558 0.15647 0.15984 0.15990 0.15995 0.16000 0.16001 0.16003 0.16018 0.16050 0.16056 0.16111 0.16366 0.21401 0.21881 0.22002 0.22080 0.22396 0.22776 0.23405 0.24179 0.24663 0.24795 0.24985 0.25012 0.25205 0.26425 0.29485 0.29672 0.30183 0.30377 0.30760 0.31097 0.32998 0.33904 0.34013 0.34071 0.34107 0.34124 0.34138 0.34169 0.34182 0.34223 0.34230 0.34237 0.34243 0.34267 0.34280 0.34305 0.34309 0.34385 0.34494 0.34667 0.35123 0.36294 0.36916 0.37908 0.39073 0.39256 0.40178 0.41753 0.43911 0.44540 0.46924 0.47276 0.49878 0.50549 0.51827 0.53376 0.54263 0.55297 0.57523 0.78661 0.85828 RFO step: Lambda=-4.48292136D-08. 1 2 3 0.00143188 0.00000172 0.00000000 0.00000145 0.00000028 0.00000028 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 R42 R43 R44 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 A71 A72 A73 A74 A75 A76 A77 A78 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 2.63489 2.82240 2.41558 2.57837 2.77807 1.96011 2.64536 2.61204 2.77602 2.57141 2.59087 2.55374 2.71992 2.74894 2.71438 2.72074 2.91301 2.09802 2.09641 2.92532 2.09351 2.09601 2.71083 2.76930 2.91685 2.09560 2.09324 2.05414 2.91199 2.08483 2.08722 2.06632 2.09092 2.08804 2.09062 2.08484 2.08800 2.08605 2.88237 2.08817 2.08822 2.08883 2.08508 2.08512 2.02665 2.19902 1.99548 2.08869 1.95012 2.10672 2.22607 1.83876 1.97500 2.16384 2.10758 2.01176 2.05432 2.40725 1.82161 1.93293 1.91817 1.91454 1.91132 1.91284 1.87305 1.99519 1.88126 1.90832 1.90229 1.91363 1.85796 2.18326 1.86478 2.23513 2.09713 2.09294 2.09311 1.95849 1.90285 1.92326 1.91418 1.90663 1.85560 1.94950 2.06254 2.27114 1.95992 1.84992 1.88512 1.93930 1.92816 1.89845 2.19301 2.03137 2.05880 1.93923 1.94190 1.93812 1.88199 1.87987 1.88004 2.10877 1.98815 2.18626 1.92793 1.91725 1.93529 1.89491 1.89661 1.89093 1.85941 1.89243 1.89255 1.96531 1.96536 1.88634 1.91528 1.93627 1.93653 1.89122 1.89112 1.89222 0.00055 3.14025 -3.13929 1.02444 -1.01971 -0.00383 3.13956 3.13909 -0.00071 3.13951 -1.02954 1.02586 -0.00348 2.11066 -2.11713 -0.00407 -3.12190 3.14082 0.00401 -0.02654 3.11984 1.20587 -2.95672 -0.92452 -1.90788 0.21271 2.24491 0.00251 -3.13698 -3.13765 -0.00188 0.00011 -3.14094 -3.13524 0.00150 0.00464 3.14138 3.13368 -0.01006 -0.00626 3.13319 3.13597 -0.00065 -0.00227 -3.13889 -3.13734 0.00182 -0.00018 3.13898 1.13337 -3.03212 -1.01922 -0.98482 1.13288 -3.13741 -3.03517 -0.91747 1.09543 3.08501 0.96092 -1.06937 0.97895 -1.14514 3.10775 -1.04846 3.11064 1.08035 0.00410 -3.13805 -3.13536 0.00569 -3.14019 -0.00059 -0.00073 3.13887 -1.04257 -3.13978 1.04942 1.07503 -1.02218 -3.11617 3.10236 1.00516 -1.08883 -1.02664 -3.11654 1.07705 -3.09529 1.09800 -0.99160 1.07910 -1.01080 -3.10040 -3.13990 -1.05059 1.05394 -1.06753 1.02178 3.12631 1.07074 -3.12314 -1.01860 0.00006 0.00003 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00039 0.00015 0.00050 -0.00075 -0.00079 -0.00074 -0.00088 -0.00091 -0.00086 -0.00001 0.00011 0.00028 -0.00015 0.00008 0.00014 -0.00005 0.00005 0.00009 0.00019 -0.00002 -0.00017 -0.00015 -0.00030 -0.00030 0.00006 -0.00036 0.00000 0.00014 0.00002 0.00023 0.00010 -0.00007 -0.00005 -0.00004 0.00002 0.00003 0.00004 -0.00005 -0.00004 -0.00003 0.00062 0.00044 0.00051 0.00060 0.00041 0.00048 0.00067 0.00049 0.00055 0.00007 0.00001 0.00022 0.00016 0.00006 0.00017 -0.00009 0.00002 0.00094 0.00094 0.00092 0.00110 0.00110 0.00108 0.00109 0.00109 0.00108 0.00001 0.00002 0.00003 0.00004 0.00006 0.00006 0.00004 0.00005 0.00006 0.00000 0.00002 -0.00001 0.00002 0.00005 0.00001 0.00001 0.00004 0.00000 0.00009 -0.00005 0.00002 0.00000 0.00006 0.00006 -0.00001 0.00000 0.00006 -0.00002 -0.00005 0.00000 0.00004 0.00010 0.00000 -0.00006 0.00001 -0.00001 0.00000 -0.00011 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00004 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00010 -0.00004 0.00008 -0.00004 0.00003 0.00002 -0.00005 -0.00004 0.00005 -0.00005 0.00005 0.00000 -0.00003 0.00004 -0.00001 0.00003 0.00000 -0.00012 0.00004 0.00005 0.00000 0.00003 0.00007 -0.00002 0.00000 -0.00001 -0.00008 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00008 0.00001 -0.00010 0.00004 0.00000 -0.00004 0.00005 -0.00002 -0.00003 -0.00006 0.00005 -0.00012 -0.00008 0.00006 0.00015 -0.00003 0.00004 0.00000 -0.00002 0.00004 0.00004 -0.00004 -0.00003 -0.00001 -0.00010 0.00011 -0.00001 0.00004 0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00007 0.00001 0.00007 -0.00004 -0.00003 -0.00007 0.00005 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00034 0.00054 -0.00017 -0.00017 -0.00013 0.00007 -0.00011 -0.00008 -0.00026 0.00041 0.00048 0.00040 0.00057 0.00063 0.00056 -0.00027 -0.00028 0.00012 0.00048 0.00014 0.00050 0.00172 0.00163 0.00176 0.00170 0.00160 0.00174 -0.00006 -0.00007 0.00019 -0.00026 0.00015 0.00019 0.00021 0.00032 0.00039 0.00050 -0.00031 -0.00039 -0.00048 -0.00056 -0.00040 -0.00002 -0.00048 -0.00010 0.00024 0.00025 0.00034 0.00035 0.00045 0.00052 0.00046 0.00041 0.00048 0.00042 0.00035 0.00042 0.00036 0.00170 0.00159 0.00168 0.00159 0.00148 0.00157 0.00169 0.00158 0.00167 0.00022 0.00019 0.00030 0.00026 0.00059 0.00080 0.00052 0.00072 0.00188 0.00192 0.00187 0.00198 0.00201 0.00196 0.00196 0.00199 0.00194 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00004 -0.00017 -0.00018 -0.00014 0.00016 0.00015 0.00016 0.00019 0.00018 0.00019 0.00005 0.00004 0.00005 2.63498 2.82236 2.41561 2.57837 2.77814 1.96017 2.64534 2.61203 2.77608 2.57140 2.59082 2.55374 2.71996 2.74904 2.71439 2.72068 2.91302 2.09800 2.09641 2.92521 2.09351 2.09602 2.71082 2.76926 2.91684 2.09561 2.09322 2.05414 2.91202 2.08481 2.08718 2.06631 2.09093 2.08803 2.09060 2.08483 2.08799 2.08604 2.88237 2.08818 2.08821 2.08883 2.08507 2.08511 2.02675 2.19898 1.99556 2.08865 1.95014 2.10674 2.22602 1.83872 1.97505 2.16379 2.10763 2.01176 2.05428 2.40729 1.82160 1.93297 1.91817 1.91442 1.91136 1.91290 1.87305 1.99522 1.88133 1.90830 1.90229 1.91362 1.85788 2.18326 1.86476 2.23515 2.09713 2.09294 2.09312 1.95857 1.90286 1.92316 1.91422 1.90663 1.85556 1.94955 2.06252 2.27111 1.95986 1.84997 1.88500 1.93922 1.92822 1.89859 2.19298 2.03141 2.05880 1.93922 1.94194 1.93816 1.88195 1.87985 1.88004 2.10867 1.98826 2.18625 1.92797 1.91725 1.93526 1.89490 1.89664 1.89092 1.85949 1.89244 1.89262 1.96527 1.96532 1.88628 1.91534 1.93626 1.93651 1.89119 1.89110 1.89224 0.00089 3.14079 -3.13946 1.02427 -1.01984 -0.00376 3.13945 3.13901 -0.00097 3.13992 -1.02907 1.02626 -0.00291 2.11129 -2.11656 -0.00433 -3.12218 3.14093 0.00449 -0.02641 3.12034 1.20759 -2.95509 -0.92276 -1.90618 0.21432 2.24665 0.00244 -3.13705 -3.13747 -0.00214 0.00026 -3.14075 -3.13503 0.00183 0.00503 -3.14130 3.13336 -0.01045 -0.00675 3.13263 3.13556 -0.00067 -0.00276 -3.13899 -3.13710 0.00207 0.00016 3.13934 1.13382 -3.03160 -1.01876 -0.98441 1.13336 -3.13699 -3.03481 -0.91705 1.09579 3.08671 0.96251 -1.06769 0.98054 -1.14366 3.10932 -1.04677 3.11222 1.08202 0.00432 -3.13786 -3.13506 0.00595 -3.13959 0.00021 -0.00021 3.13959 -1.04069 -3.13786 1.05129 1.07701 -1.02017 -3.11420 3.10432 1.00715 -1.08689 -1.02667 -3.11657 1.07706 -3.09528 1.09800 -0.99156 1.07892 -1.01098 -3.10054 -3.13974 -1.05044 1.05410 -1.06734 1.02196 3.12651 1.07079 -3.12310 -1.01856 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.007833 0.001432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.404440e-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 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 13 13 14 15 15 15 16 17 17 17 19 19 19 20 20 20 21 21 21 18 20 18 7 9 26 5 11 15 14 11 16 8 12 11 14 10 22 23 13 24 25 16 18 17 27 28 29 19 30 31 32 33 34 35 36 37 38 21 39 40 41 42 43 1.3943 1.4936 1.2783 1.3644 1.4701 1.0372 1.3999 1.3822 1.469 1.3607 1.371 1.3514 1.4393 1.4547 1.4364 1.4398 1.5415 1.1102 1.1094 1.548 1.1078 1.1092 1.4345 1.4655 1.5435 1.1089 1.1077 1.087 1.541 1.1032 1.1045 1.0934 1.1065 1.1049 1.1063 1.1033 1.1049 1.1039 1.5253 1.105 1.105 1.1054 1.1034 1.1034 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A71 A72 A73 A74 A75 A76 A77 A78 18 7 7 9 5 5 11 4 11 3 3 8 7 7 11 3 3 3 10 10 22 9 9 9 13 13 24 4 4 6 7 7 16 10 10 10 17 17 27 5 5 8 4 4 4 19 19 30 6 6 12 13 13 13 33 33 34 1 1 2 15 15 15 36 36 37 1 1 1 21 21 39 20 20 20 41 41 42 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 9 26 26 11 15 15 14 16 8 12 12 11 14 14 10 22 23 22 23 23 13 24 25 24 25 25 6 8 8 16 18 18 17 27 28 27 28 28 8 29 29 19 30 31 30 31 31 12 32 32 33 34 35 34 35 35 2 12 12 36 37 38 37 38 38 21 39 40 39 40 40 41 42 43 42 43 43 116.1184 125.9945 114.3326 119.6729 111.7334 120.706 127.5443 105.3532 113.1592 123.9789 120.7557 115.2653 117.7037 137.9254 104.3704 110.749 109.9033 109.6953 109.5107 109.5979 107.3179 114.316 107.7884 109.3387 108.9931 109.6432 106.4533 125.0916 106.8441 128.0636 120.1569 119.9167 119.9262 112.2134 109.0253 110.1945 109.6743 109.2418 106.3178 111.6983 118.1748 130.1267 112.295 105.9927 108.0094 111.1137 110.4754 108.7729 125.6503 116.389 117.9607 111.11 111.2627 111.0458 107.8303 107.7087 107.7186 120.8238 113.9126 125.2635 110.4624 109.8505 110.884 108.5704 108.6678 108.3422 106.5365 108.4281 108.4351 112.6042 112.6066 108.0795 109.7377 110.9398 110.9548 108.3589 108.3529 108.4162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 18 18 18 9 9 26 26 7 7 7 26 26 26 11 15 5 5 15 15 5 5 5 11 11 11 4 4 16 16 11 11 3 3 12 12 3 3 8 8 7 7 14 14 7 7 11 11 3 3 3 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 7 7 18 18 7 7 16 16 10 10 10 27 27 27 28 28 28 4 4 4 30 30 30 31 31 31 1 1 1 39 39 39 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 18 18 20 20 20 7 7 7 7 9 9 9 9 9 9 5 5 11 11 11 11 15 15 15 15 15 15 14 14 11 11 16 16 8 8 8 8 12 12 12 12 11 11 11 11 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 2 12 21 39 40 8 12 8 12 10 22 23 10 22 23 14 14 6 8 6 8 19 30 31 19 30 31 8 29 4 8 12 32 11 14 11 14 16 18 16 18 4 6 4 6 5 29 5 29 13 24 25 13 24 25 13 24 25 17 27 28 17 27 28 17 27 28 6 32 6 32 1 2 1 2 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 41 42 43 41 42 43 41 42 0.0316 179.9231 -179.8678 58.6961 -58.425 -0.2197 179.8836 179.8563 -0.0404 179.8804 -58.9883 58.7773 -0.1993 120.932 -121.3024 -0.2331 -178.8718 179.9555 0.2298 -1.5207 178.7536 69.0914 -169.4074 -52.9713 -109.3137 12.1875 128.6236 0.1435 -179.7356 -179.7743 -0.1078 0.0062 -179.9627 -179.6363 0.0862 0.2656 -180.0119 179.5464 -0.5761 -0.3589 179.5185 179.6778 -0.0371 -0.1302 -179.8451 -179.7565 0.1041 -0.0102 179.8505 64.9371 -173.7279 -58.3972 -56.4259 64.9091 -179.7602 -173.9022 -52.5672 62.7634 176.7579 55.0567 -61.2707 56.0895 -65.6117 178.0609 -60.0721 178.2267 61.8993 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 268.18609999999984 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0.000000 2.746464 3.708277 3.751842 3.592750 4.547430 1.351381 2.504100 2.790328 5.029643 6.230215 2.272289 1.434507 6.605592 4.164078 4.399700 0.000000 7.467450 5.188872 4.509363 8.938658 8.375412 8.735519 5.830295 6.773313 3.959284 2.566220 8.126273 6.624208 1.543530 7.036337 10.391620 8.023904 0.000000 1.394325 1.278272 2.884968 5.562171 6.081915 3.785473 2.527847 3.801764 4.347404 4.996904 4.191740 1.465452 5.080867 5.178731 6.667543 2.510552 6.265251 0.000000 8.005151 8.464786 6.967177 2.500020 3.149726 4.043153 5.835528 4.563562 7.294938 8.814728 3.557211 6.125210 9.386269 4.297349 1.540960 5.322240 10.914666 7.537496 0.000000 1.493552 2.717730 5.208285 7.730496 8.423055 5.583545 4.977341 6.199179 6.617245 6.952051 6.351411 3.766514 6.754197 7.604738 8.639027 4.239661 7.615632 2.451201 9.478764 0.000000 2.419503 4.210830 6.582999 8.467267 9.335484 6.130459 6.162162 7.236454 8.025536 8.448735 7.127069 4.807345 8.252642 8.672819 9.175960 4.874878 9.119473 3.718309 9.988248 1.525284 0.000000 6.229250 4.618513 2.122505 4.902507 4.178220 5.412034 2.853599 3.023504 1.110222 2.179901 4.411828 4.216815 2.820179 2.883944 6.337013 5.261286 4.237630 4.874741 6.820521 7.182804 8.546805 0.000000 6.231430 4.627967 2.119233 4.888881 4.166022 5.401592 2.848631 3.015163 1.109373 2.180393 4.401323 4.213243 3.538636 2.873667 6.329543 5.253631 4.740554 4.877755 7.157075 7.189281 8.552071 1.787892 0.000000 7.448072 5.341361 3.413113 7.118629 6.304379 7.500946 4.644354 5.149043 2.155680 1.107840 6.584962 5.863272 2.177136 5.004413 8.570586 7.132015 2.771216 6.067863 9.200286 8.055149 9.550309 2.517433 2.436497 0.000000 6.181109 3.997879 2.716680 7.089127 6.570437 6.940836 4.028333 4.921775 2.176886 1.109159 6.281082 4.958349 2.186537 5.226861 8.548262 6.322598 2.813499 4.864252 9.377478 6.638261 8.140473 3.094734 2.527628 1.775838 0.000000 3.784644 1.799930 1.037246 5.606768 5.545707 4.815897 2.025773 3.363652 2.178714 2.586748 4.485464 2.553959 2.875359 4.293153 6.997716 3.980668 4.146743 2.410331 7.807997 4.485548 5.939924 2.906197 2.904972 3.664357 2.563547 0.000000 6.787488 4.771524 3.420539 7.245037 6.661258 7.265772 4.535606 5.236601 2.803319 2.178375 6.548114 5.492921 1.108946 5.396262 8.653204 6.755242 2.182844 5.514826 8.995681 7.289452 8.739918 2.571547 3.788686 2.538238 3.096566 3.437635 0.000000 5.417675 3.241683 2.791325 7.285980 6.979002 6.757248 3.972362 5.082868 2.868813 2.192532 6.313806 4.581697 1.107693 5.667197 8.701730 5.962872 2.176324 4.210122 9.246859 5.720734 7.209255 3.189519 3.891902 3.098917 2.540455 2.287136 1.773979 0.000000 6.941345 5.928046 3.361874 3.219571 2.104743 4.666037 3.211445 2.296021 2.768914 4.164890 3.342743 4.571054 5.145408 1.087003 4.547290 5.086339 6.514101 5.733624 5.126887 8.184809 9.360811 2.367487 2.358029 4.267440 4.795600 4.394436 4.919446 5.440591 0.000000 6.650441 7.444419 6.364400 2.065954 3.357366 2.603122 5.066896 3.992036 7.006591 8.525391 2.625499 5.007573 9.210288 4.247763 1.103245 3.941851 10.733650 6.374303 2.194651 8.129537 8.512839 6.858512 6.797926 9.071398 8.847239 7.078486 9.069450 8.916908 5.280831 0.000000 7.903831 8.298063 6.715277 2.093133 2.721479 3.876043 5.593822 4.270907 7.009330 8.539636 3.283113 5.946072 9.421699 3.939067 1.104509 5.180502 10.909132 7.387773 2.187519 9.391415 9.943122 6.805794 6.577350 8.883120 8.904522 7.581080 9.244338 9.333825 4.772460 1.794823 0.000000 2.342635 3.973612 4.620404 4.503876 5.566877 2.082162 3.480791 3.883671 5.979718 7.074711 3.265884 2.173552 7.343106 5.252277 5.094172 1.093448 8.697819 2.695512 5.972237 3.752086 4.085542 6.254176 6.246784 8.031395 7.087137 4.663578 7.540446 6.590626 6.179686 4.445356 5.882358 0.000000 8.419427 6.140449 5.101916 9.287195 8.572155 9.348874 6.427882 7.207454 4.257984 2.831125 8.608263 7.376699 2.199308 7.258801 10.740579 8.752321 1.106465 7.162810 11.227764 8.647487 10.159723 4.432242 4.889067 2.580614 3.181733 4.912746 2.547816 3.104696 6.591081 11.178036 11.187459 9.501565 0.000000 7.729983 5.534301 5.180780 9.564156 9.063117 9.241019 6.430275 7.416805 4.785922 3.530413 8.712301 7.097142 2.200084 7.748147 10.991201 8.473479 1.104941 6.626660 11.419806 7.753856 9.211646 4.933158 5.668870 3.791149 3.826284 4.736126 2.529901 2.516441 7.279616 11.303219 11.585054 9.076244 1.787139 0.000000 7.347650 5.031784 4.691983 9.309582 8.812832 8.948200 6.032425 7.086388 4.292191 2.833174 8.420958 6.713789 2.198379 7.453747 10.770160 8.144584 1.106310 6.201908 11.422840 7.361733 8.865737 4.812197 4.958367 3.128192 2.628118 4.176686 3.109255 2.544759 6.981123 11.044144 11.251147 8.754887 1.786861 1.785743 0.000000 8.598114 8.786730 7.011304 2.762460 2.886806 4.726871 6.024458 4.676373 7.117193 8.608238 3.960107 6.550043 9.206390 4.085723 2.186407 5.949408 10.703180 7.977939 1.103250 10.063668 10.696313 6.534778 6.941391 8.871987 9.252195 7.923448 8.738794 9.191986 4.729851 3.107119 2.545423 6.715332 10.914824 11.226490 11.274876 0.000000 8.784157 9.416451 8.019015 3.445243 4.135211 4.792035 6.848662 5.593193 8.375554 9.901358 4.489127 7.034852 10.485738 5.343255 2.179846 6.101332 12.015818 8.428600 1.104920 10.253443 10.643881 7.919701 8.201533 10.282786 10.440239 8.841677 10.098400 10.329058 6.165122 2.552987 2.511953 6.632913 12.331093 12.518146 12.513268 1.792886 0.000000 7.515658 8.054593 6.752837 2.791293 3.549505 3.798309 5.611223 4.494352 7.193484 8.674442 3.493474 5.775436 9.074148 4.453916 2.192237 4.959212 10.608440 7.113078 1.103891 8.951365 9.424988 6.672302 7.223762 9.140139 9.274006 7.519880 8.639797 8.851526 5.313099 2.529549 3.106964 5.540898 10.989260 11.020681 11.150349 1.793144 1.790835 0.000000 2.120181 2.657504 5.192975 8.079605 8.678836 6.049857 5.137399 6.423148 6.532225 6.724019 6.707667 4.074772 6.638291 7.783838 9.060025 4.716548 7.375477 2.708842 10.016740 1.105011 2.200726 7.240975 7.024980 7.804301 6.245009 4.390129 7.318885 5.655550 8.284260 8.589139 9.721556 4.346653 8.390392 7.594410 6.973202 10.559294 10.815599 9.581669 0.000000 2.120294 2.653486 5.192810 8.073757 8.671640 6.046347 5.134211 6.417232 6.530446 6.726649 6.701979 4.072872 6.290711 7.777005 9.049395 4.715129 7.072301 2.707009 9.762533 1.105040 2.200778 7.012942 7.245415 7.831738 6.500366 4.394253 6.772732 5.205519 8.277699 8.621219 9.861616 4.348040 8.140376 7.073616 6.882105 10.280352 10.586088 9.156839 1.788869 0.000000 3.392823 4.846749 7.373218 9.544471 10.375894 7.226469 7.086864 8.231076 8.778772 9.049126 8.194023 5.788138 8.755826 9.659238 10.276926 5.955878 9.473066 4.581758 11.081253 2.164966 1.105360 9.334533 9.341575 10.150942 8.680045 6.634626 9.294798 7.689403 10.297909 9.618007 11.040483 5.189169 10.542125 9.489887 9.146951 11.778314 11.740986 10.500886 2.548943 2.550166 0.000000 2.672616 4.639806 6.837537 8.331549 9.271481 5.960395 6.297666 7.267311 8.288912 8.810701 7.032031 4.907713 8.795719 8.698235 8.948632 4.785688 9.713851 3.995798 9.869368 2.178733 1.103378 8.864112 8.685662 9.891694 8.443090 6.277867 9.317892 7.803365 9.440947 8.212613 9.638564 3.916408 10.717764 9.909035 9.417518 10.631444 10.462022 9.394671 2.549777 3.114638 1.790965 0.000000 2.674454 4.638210 6.838758 8.328489 9.267150 5.959594 6.296905 7.264249 8.288769 8.813492 7.029148 4.908173 8.536779 8.694268 8.940671 4.786911 9.485664 3.996006 9.613931 2.178937 1.103400 8.680120 8.866399 9.914174 8.634392 6.281752 8.895747 7.483838 9.437138 8.249081 9.782672 3.920817 10.523260 9.515429 9.350122 10.356998 10.227336 8.963521 3.114763 2.548950 1.790914 1.790020 0.000000 0.2972124 0.2019024 0.1241730 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= 243 243 244 244 244 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12307 LenP2D= 38030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.44D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -952.586833312403 -952.624273334109 -0.037440021706 -952.869790262603 -0.245516928494 -951.799792710147 1.069997552456 -952.887848140171 -1.088055430024 -953.000766253144 -0.112918112974 -953.003416012810 -0.002649759665 -953.003641648811 -0.000225636001 -953.003732061902 -0.000090413091 -953.003736131705 -0.000004069803 -953.003585766341 0.000150365364 -953.003585030135 0.000000736206 -953.003586256178 -0.000001226043 -953.003586384346 -0.000000128168 -953.003586398700 -0.000000014354 -953.003586399424 -0.000000000725 -953.003586399454 -0.000000000030 -953.003586399464 -0.000000000010 -953.003586399 18 9.499843179080e+02 -5.610379289322e+03 2.012841982647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.89093071e-01 -1.79216241e-01 -3.28124009e-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 36 37 38 39 40 41 42 43 8 8 7 7 7 7 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 1 1 1 1 1 1 0.016973911 0.007768097 -0.010048210 -0.033796438 -0.018340181 0.016889375 0.012542689 0.014756594 -0.001511958 0.030488863 0.035522681 -0.000966990 0.005468748 -0.023299170 0.000781396 -0.000762972 0.017369298 0.000347797 -0.017847712 -0.027390638 0.009242366 -0.021321232 -0.019721522 -0.003115146 -0.002324631 -0.012598101 0.005194391 -0.001228784 0.004831917 -0.003211185 0.013697059 0.015507059 -0.005231308 -0.012125420 0.003310379 0.002529478 -0.001718080 -0.001951768 0.001842836 -0.012427505 -0.043285520 0.004159923 0.009411899 0.007147535 0.003849251 0.029602878 0.027464185 -0.004473416 -0.004064970 -0.000084147 -0.003246129 0.027204476 0.001590745 -0.006233299 0.001158856 0.000853744 -0.007634843 -0.024787083 0.013298687 0.000495664 0.008545023 0.001752433 -0.003983368 0.005732337 0.002375233 -0.003597798 0.008947663 -0.007520723 0.004248708 0.001500668 -0.006543264 -0.000472693 -0.003909893 -0.000751524 0.007175978 -0.010888666 0.007631326 -0.002300739 0.005216063 0.001188997 -0.006105881 0.001241186 0.007060701 0.000997861 -0.003590593 -0.004727202 0.000785625 -0.001584325 0.005671591 0.001476043 0.002243800 -0.003929733 0.002214861 -0.007445612 0.002808897 -0.000586003 0.000004913 -0.007490999 -0.001382043 -0.005960221 0.001139236 -0.004672276 -0.004550450 -0.000647310 0.005877772 0.000910028 -0.005812996 -0.002073750 0.005976557 0.003250813 -0.000917164 -0.003849309 0.004155902 -0.001968804 -0.003956949 -0.002347577 0.007096296 -0.005165202 -0.006211045 0.001286053 -0.006183770 0.001935594 0.000672521 0.002704298 0.005243811 0.002973683 -0.000082095 -0.000982034 -0.006404872 0.043285520 0.010949875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -953.035649738843 -953.035680049787 -0.000030310944 -953.035679549498 0.000000500289 -953.035680131478 -0.000000581981 -953.035680140744 -0.000000009266 -953.035680146085 -0.000000005341 -953.035680146226 -0.000000000141 -953.035680146266 -0.000000000040 -953.035680146254 0.000000000012 -953.035680146 9 9.484392474585e+02 -5.537311762113e+03 1.977389024743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801248 -18.757892 -14.068058 -14.026300 -14.025050 -13.994603 -10.027734 -9.977652 -9.967317 -9.956126 -9.942926 -9.937729 -9.935807 -9.929624 -9.920149 -9.919425 -9.906446 -9.898290 -9.895372 -9.886415 -9.886161 -1.002897 -0.964604 -0.924255 -0.876302 -0.859276 -0.778710 -0.743187 -0.722282 -0.712372 -0.697095 -0.673994 -0.661314 -0.611358 -0.594661 -0.582455 -0.572207 -0.565525 -0.529755 -0.529320 -0.514724 -0.484052 -0.479829 -0.456723 -0.440441 -0.434695 -0.427415 -0.420629 -0.416459 -0.408031 -0.401076 -0.393474 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15.953696 15.952705 15.951921 15.957537 15.958937 15.956556 15.957124 15.957710 2.461382 1.887845 2.740837 1.889743 1.933821 1.794740 1.587468 1.649275 1.729986 1.559285 1.576221 1.533417 1.646930 1.504777 1.543380 1.648788 1.576456 1.341194 1.462707 1.708755 1.603461 1.360051 1.584342 1.508629 1.126642 1.168830 1.482597 1.211387 1.416320 1.169465 1.283013 1.753969 1.275102 1.276546 1.314430 1.387461 1.485980 1.256626 1.316127 1.309235 1.181876 1.141003 1.181005 1.302769 1.206542 1.240398 1.340135 2.083581 1.083888 1.254771 2.229833 2.005655 2.400239 1.521556 1.526451 1.963982 1.730648 2.013626 1.840097 1.935950 1.931283 2.263161 1.189382 1.277312 1.115594 1.372111 1.556718 1.324758 1.114565 1.489319 1.364639 1.672343 1.305756 1.324962 1.420306 1.331077 1.337998 1.310780 1.398951 1.232916 1.111429 1.566816 0.895097 1.381188 1.228988 1.299782 1.368628 1.582053 1.205222 1.431398 1.430825 1.526830 1.312147 1.551057 1.856665 1.436010 1.748466 1.211216 1.541073 1.273177 1.328003 1.248145 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57.413219 57.405148 57.409015 57.409626 57.404963 57.402330 57.407930 57.386549 57.382586 57.389629 57.397357 57.372926 57.395403 57.385920 80.089594 80.049082 80.070186 80.067997 105.848242 105.839753 9.484392474585D+02 PT7098.500S Thu May 4 17:40:17 2017 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 39 40 41 42 43 O O N N N N 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 H H H H H H -0.242853 -0.280446 -0.393505 -0.139250 -0.007179 -0.001148 0.279996 0.104345 -0.368847 -0.434177 0.007939 0.124170 -0.346066 -0.460491 -0.356060 -0.479438 -0.690776 0.162490 -0.676215 -0.222590 -0.680986 0.227096 0.220897 0.208634 0.203533 0.347505 0.198949 0.222006 0.269758 0.238917 0.236250 0.272465 0.207982 0.221794 0.212483 0.232077 0.219117 0.241402 0.224421 0.220852 0.214842 0.228934 0.231171 0.00000 -13.99460 -10.02773 -9.97765 -9.96732 -9.95613 -9.94293 -9.93773 -9.93581 -9.92962 -9.92015 -9.91942 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7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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-0.000002419 -0.000003324 -0.000001569 0.000003096 268.18609999999984 AuxInfo=1/0/N:17,19,21,13,15,20,10,9,16,14,8,12,7,11,18,3,6,5,4,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1/rA:43OO1NNN2N2C3C3CCC3C3CC3CC3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s3;s9;s4s6s8;s7;s10;s5s8;s4;s6s12;s13;s1s2s12;s15;s1;s20;s9;s9;s10;s10;s3;s13;s13;s14;s15;s15;s16;s17;s17;s17;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000037015 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H22N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.18609999999984 0 1 AuxInfo=1/0/N:17,19,21,13,15,20,10,9,16,14,8,12,7,11,18,3,6,5,4,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1/rA:43OO1NNN2N2C3C3CCC3C3CC3CC3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s3;s9;s4s6s8;s7;s10;s5s8;s4;s6s12;s13;s1s2s12;s15;s1;s20;s9;s9;s10;s10;s3;s13;s13;s14;s15;s15;s16;s17;s17;s17;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4737.inp" -scrdir="/scratch/" chk=000037015-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000037015 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 16 16 14 14 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 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 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| 0.000183 0.000043 0.117332 0.026401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.761198e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1658.4477822447 254 592 254 78 78 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 43 43 43 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 0 0 0 0 0 268.18609999999984 AuxInfo=1/0/N:17,19,21,13,15,20,10,9,16,14,8,12,7,11,18,3,6,5,4,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1/rA:43OO1NNN2N2C3C3CCC3C3CC3CC3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s3;s9;s4s6s8;s7;s10;s5s8;s4;s6s12;s13;s1s2s12;s15;s1;s20;s9;s9;s10;s10;s3;s13;s13;s14;s15;s15;s16;s17;s17;s17;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324791 0.000000 4.270256 2.662629 0.000000 6.252796 6.390603 4.739172 0.000000 7.000810 6.680514 4.556398 1.399862 0.000000 4.092223 4.903492 4.320761 2.443189 3.618895 0.000000 3.744992 2.936988 1.364415 3.609150 3.746324 2.957245 0.000000 4.838633 4.364659 2.475560 2.263714 2.318005 2.524135 1.439320 0.000000 5.736826 3.972900 1.470092 5.126776 4.530055 5.347846 2.525958 3.032824 0.000000 6.368425 4.238439 2.478519 6.666985 6.044415 6.732241 3.797472 4.538573 1.541497 0.000000 4.878121 5.075099 3.742996 1.382230 2.302854 1.371027 2.461127 1.436389 4.463215 5.953188 0.000000 2.397536 2.438139 2.451052 4.096754 4.662321 2.478665 1.454674 2.444376 3.845208 4.901556 2.728323 0.000000 6.363806 4.172737 3.086336 7.425575 6.911701 7.247378 4.365603 5.269557 2.595713 1.548012 6.611238 5.241794 0.000000 6.269061 5.592616 3.274811 2.195425 1.360734 3.617429 2.687176 1.439754 3.170629 4.691050 2.272145 3.871647 5.578995 0.000000 7.145607 7.620483 6.171214 1.469006 2.493537 3.066038 4.976763 3.701889 6.595075 8.135614 2.557970 5.227292 8.871064 3.596184 0.000000 2.746464 3.708277 3.751842 3.592750 4.547431 1.351382 2.504101 2.790327 5.029643 6.230216 2.272289 1.434507 6.605592 4.164078 4.399700 0.000000 7.467450 5.188871 4.509363 8.938658 8.375411 8.735519 5.830294 6.773312 3.959284 2.566220 8.126273 6.624208 1.543530 7.036337 10.391619 8.023904 0.000000 1.394326 1.278272 2.884967 5.562171 6.081916 3.785473 2.527847 3.801764 4.347403 4.996904 4.191741 1.465452 5.080866 5.178731 6.667543 2.510552 6.265250 0.000000 8.005151 8.464786 6.967178 2.500021 3.149727 4.043153 5.835529 4.563563 7.294938 8.814729 3.557212 6.125210 9.386269 4.297350 1.540960 5.322240 10.914666 7.537497 0.000000 1.493552 2.717730 5.208284 7.730496 8.423055 5.583545 4.977341 6.199178 6.617244 6.952051 6.351411 3.766515 6.754196 7.604738 8.639026 4.239661 7.615631 2.451201 9.478765 0.000000 2.419503 4.210831 6.582998 8.467267 9.335485 6.130459 6.162162 7.236454 8.025535 8.448735 7.127069 4.807345 8.252641 8.672819 9.175959 4.874878 9.119473 3.718309 9.988248 1.525284 0.000000 6.229250 4.618512 2.122505 4.902507 4.178221 5.412035 2.853599 3.023504 1.110222 2.179900 4.411829 4.216816 2.820180 2.883945 6.337013 5.261287 4.237629 4.874741 6.820522 7.182804 8.546805 0.000000 6.231430 4.627967 2.119234 4.888881 4.166023 5.401592 2.848630 3.015163 1.109374 2.180393 4.401323 4.213243 3.538637 2.873667 6.329543 5.253631 4.740553 4.877755 7.157076 7.189280 8.552071 1.787893 0.000000 7.448073 5.341361 3.413113 7.118629 6.304379 7.500947 4.644353 5.149043 2.155680 1.107840 6.584963 5.863272 2.177138 5.004413 8.570586 7.132016 2.771217 6.067863 9.200286 8.055150 9.550309 2.517433 2.436497 0.000000 6.181109 3.997880 2.716681 7.089128 6.570438 6.940837 4.028334 4.921776 2.176887 1.109159 6.281083 4.958350 2.186538 5.226862 8.548263 6.322599 2.813499 4.864253 9.377479 6.638262 8.140473 3.094735 2.527629 1.775838 0.000000 3.784644 1.799930 1.037245 5.606767 5.545707 4.815897 2.025772 3.363651 2.178713 2.586748 4.485464 2.553959 2.875359 4.293153 6.997716 3.980668 4.146742 2.410331 7.807997 4.485548 5.939924 2.906196 2.904971 3.664357 2.563548 0.000000 6.787488 4.771523 3.420538 7.245036 6.661258 7.265772 4.535606 5.236601 2.803318 2.178374 6.548114 5.492921 1.108945 5.396262 8.653204 6.755242 2.182843 5.514825 8.995682 7.289451 8.739918 2.571546 3.788685 2.538238 3.096566 3.437634 0.000000 5.417675 3.241682 2.791325 7.285980 6.979002 6.757248 3.972362 5.082867 2.868813 2.192533 6.313806 4.581697 1.107692 5.667197 8.701730 5.962873 2.176324 4.210122 9.246859 5.720734 7.209255 3.189519 3.891902 3.098918 2.540456 2.287136 1.773979 0.000000 6.941345 5.928045 3.361875 3.219570 2.104743 4.666038 3.211445 2.296021 2.768915 4.164890 3.342743 4.571054 5.145409 1.087003 4.547290 5.086339 6.514101 5.733624 5.126887 8.184809 9.360811 2.367488 2.358030 4.267441 4.795601 4.394435 4.919446 5.440591 0.000000 6.650441 7.444419 6.364401 2.065954 3.357366 2.603122 5.066897 3.992036 7.006591 8.525391 2.625498 5.007573 9.210288 4.247763 1.103244 3.941851 10.733650 6.374303 2.194651 8.129537 8.512839 6.858513 6.797926 9.071398 8.847240 7.078486 9.069449 8.916908 5.280831 0.000000 7.903831 8.298063 6.715278 2.093133 2.721479 3.876043 5.593823 4.270908 7.009330 8.539636 3.283113 5.946072 9.421699 3.939067 1.104510 5.180503 10.909132 7.387773 2.187519 9.391415 9.943123 6.805794 6.577350 8.883120 8.904523 7.581080 9.244338 9.333825 4.772460 1.794823 0.000000 2.342635 3.973612 4.620404 4.503877 5.566878 2.082162 3.480791 3.883671 5.979717 7.074711 3.265884 2.173552 7.343106 5.252278 5.094173 1.093449 8.697819 2.695513 5.972237 3.752086 4.085541 6.254176 6.246784 8.031395 7.087138 4.663578 7.540446 6.590626 6.179686 4.445357 5.882359 0.000000 8.419426 6.140448 5.101915 9.287195 8.572154 9.348874 6.427881 7.207453 4.257983 2.831124 8.608263 7.376699 2.199307 7.258801 10.740579 8.752321 1.106465 7.162809 11.227764 8.647487 10.159723 4.432241 4.889067 2.580614 3.181732 4.912745 2.547816 3.104696 6.591081 11.178036 11.187459 9.501565 0.000000 7.729983 5.534301 5.180780 9.564157 9.063118 9.241019 6.430275 7.416805 4.785922 3.530413 8.712302 7.097142 2.200084 7.748148 10.991201 8.473480 1.104941 6.626660 11.419807 7.753856 9.211646 4.933158 5.668870 3.791150 3.826284 4.736126 2.529901 2.516441 7.279617 11.303220 11.585055 9.076244 1.787139 0.000000 7.347650 5.031784 4.691983 9.309582 8.812832 8.948200 6.032424 7.086389 4.292192 2.833174 8.420959 6.713790 2.198380 7.453747 10.770161 8.144585 1.106311 6.201908 11.422841 7.361733 8.865736 4.812197 4.958368 3.128193 2.628118 4.176686 3.109256 2.544759 6.981124 11.044145 11.251148 8.754888 1.786861 1.785742 0.000000 8.598114 8.786730 7.011304 2.762460 2.886806 4.726871 6.024458 4.676373 7.117193 8.608238 3.960107 6.550043 9.206391 4.085723 2.186407 5.949408 10.703180 7.977939 1.103251 10.063668 10.696313 6.534779 6.941391 8.871988 9.252196 7.923448 8.738794 9.191986 4.729850 3.107119 2.545423 6.715332 10.914823 11.226491 11.274876 0.000000 8.784157 9.416451 8.019016 3.445243 4.135211 4.792035 6.848663 5.593193 8.375554 9.901358 4.489127 7.034851 10.485738 5.343255 2.179846 6.101332 12.015817 8.428600 1.104919 10.253443 10.643881 7.919701 8.201533 10.282786 10.440240 8.841677 10.098400 10.329058 6.165121 2.552987 2.511954 6.632913 12.331093 12.518147 12.513268 1.792886 0.000000 7.515658 8.054593 6.752837 2.791293 3.549505 3.798309 5.611223 4.494352 7.193484 8.674442 3.493474 5.775436 9.074148 4.453915 2.192236 4.959213 10.608440 7.113079 1.103890 8.951366 9.424989 6.672303 7.223762 9.140139 9.274007 7.519880 8.639797 8.851526 5.313098 2.529549 3.106964 5.540898 10.989259 11.020682 11.150350 1.793144 1.790834 0.000000 2.120181 2.657504 5.192975 8.079605 8.678836 6.049857 5.137399 6.423148 6.532225 6.724020 6.707667 4.074773 6.638291 7.783838 9.060025 4.716547 7.375477 2.708842 10.016740 1.105011 2.200726 7.240976 7.024980 7.804302 6.245010 4.390130 7.318885 5.655550 8.284260 8.589139 9.721557 4.346653 8.390392 7.594410 6.973202 10.559294 10.815598 9.581669 0.000000 2.120294 2.653486 5.192809 8.073756 8.671640 6.046347 5.134211 6.417231 6.530445 6.726648 6.701979 4.072872 6.290710 7.777004 9.049394 4.715129 7.072301 2.707008 9.762533 1.105039 2.200778 7.012942 7.245415 7.831738 6.500366 4.394252 6.772731 5.205518 8.277698 8.621219 9.861616 4.348040 8.140375 7.073615 6.882105 10.280352 10.586088 9.156839 1.788868 0.000000 3.392824 4.846750 7.373218 9.544472 10.375895 7.226470 7.086864 8.231076 8.778772 9.049127 8.194024 5.788139 8.755826 9.659238 10.276926 5.955878 9.473066 4.581759 11.081254 2.164967 1.105360 9.334534 9.341576 10.150943 8.680045 6.634627 9.294798 7.689403 10.297910 9.618008 11.040484 5.189169 10.542125 9.489887 9.146951 11.778315 11.740987 10.500887 2.548944 2.550167 0.000000 2.672616 4.639807 6.837538 8.331549 9.271482 5.960396 6.297666 7.267311 8.288912 8.810701 7.032032 4.907714 8.795719 8.698236 8.948632 4.785689 9.713851 3.995799 9.869368 2.178733 1.103378 8.864113 8.685662 9.891694 8.443091 6.277868 9.317892 7.803366 9.440948 8.212614 9.638565 3.916409 10.717763 9.909035 9.417518 10.631445 10.462023 9.394672 2.549777 3.114638 1.790965 0.000000 2.674453 4.638210 6.838757 8.328489 9.267150 5.959593 6.296905 7.264248 8.288768 8.813493 7.029148 4.908173 8.536778 8.694267 8.940670 4.786911 9.485664 3.996006 9.613930 2.178937 1.103400 8.680120 8.866398 9.914175 8.634393 6.281752 8.895746 7.483838 9.437138 8.249081 9.782672 3.920816 10.523259 9.515429 9.350122 10.356997 10.227335 8.963521 3.114763 2.548950 1.790915 1.790021 0.000000 C15H22N4O2 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 0 0 0 0 0 268.18609999999984 AuxInfo=1/0/N:17,19,21,13,15,20,10,9,16,14,8,12,7,11,18,3,6,5,4,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1/rA:43OO1NNN2N2C3C3CCC3C3CC3CC3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s3;s9;s4s6s8;s7;s10;s5s8;s4;s6s12;s13;s1s2s12;s15;s1;s20;s9;s9;s10;s10;s3;s13;s13;s14;s15;s15;s16;s17;s17;s17;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2972124 0.2019024 0.1241730 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= 14535 NPrTT= 73660 LenC2= 12307 LenP2D= 38030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.44D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -952.648403667685 -952.652541683905 -0.004138016220 -952.895779578410 -0.243237894505 -952.894116868236 0.001662710173 -953.014871452926 -0.120754584690 -953.033801775698 -0.018930322772 -953.035182798579 -0.001381022882 -953.035635432914 -0.000452634335 -953.035665408301 -0.000029975387 -953.035653986236 0.000011422066 -953.035650849441 0.000003136794 -953.035654790431 -0.000003940990 -953.035654759295 0.000000031136 -953.035654814274 -0.000000054979 -953.035654817487 -0.000000003213 -953.035654817590 -0.000000000102 -953.035654817609 -0.000000000020 -953.035654817626 -0.000000000017 -953.035654818 18 9.484393735008e+02 -5.537311898578e+03 1.977389088015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713510. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 6.31D+02 1.53D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 3.52D+02 3.69D+00. 129 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 8.23D-01 5.44D-02. 129 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 3.43D-04 1.18D-03. 75 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 3.70D-08 1.38D-05. 12 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.17D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 7.53D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 605 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.904 14.674 238.974 -1.085 6.723 119.651 520.311 18.639 433.056 -2.195 18.305 191.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3689.500S Thu May 4 17:55:51 2017 -18.80125 -18.75789 -14.06806 -14.02629 -14.02505 -13.99460 -10.02774 -9.97766 -9.96731 -9.95613 -9.94292 -9.93772 -9.93581 -9.92962 -9.92015 -9.91942 -9.90644 -9.89828 -9.89536 -9.88642 -9.88615 -1.00290 -0.96461 -0.92426 -0.87630 -0.85927 -0.77871 -0.74318 -0.72228 -0.71237 -0.69709 -0.67400 -0.66131 -0.61136 -0.59466 -0.58246 -0.57221 -0.56552 -0.52975 -0.52932 -0.51472 -0.48405 -0.47983 -0.45672 -0.44044 -0.43469 -0.42742 -0.42063 -0.41646 -0.40803 -0.40108 -0.39347 -0.38997 -0.38280 -0.37899 -0.36867 -0.35887 -0.35517 -0.35259 -0.34745 -0.34365 -0.33318 -0.32930 -0.32328 -0.31305 -0.30577 -0.30519 -0.30279 -0.30058 -0.28965 -0.28800 -0.25476 -0.24229 -0.23333 -0.23083 -0.22243 -0.21092 -0.18524 -0.07195 -0.05899 -0.00312 0.02244 0.05513 0.06985 0.08003 0.08738 0.09000 0.09655 0.10240 0.10661 0.11018 0.11170 0.11461 0.11683 0.12514 0.13071 0.13911 0.14615 0.15215 0.15350 0.16064 0.16371 0.16482 0.16531 0.17095 0.17317 0.18150 0.18188 0.18891 0.18936 0.19222 0.19592 0.20051 0.20332 0.20987 0.21686 0.22212 0.22514 0.23465 0.23667 0.24631 0.25138 0.25458 0.26084 0.26772 0.27000 0.27258 0.27677 0.28112 0.28793 0.29157 0.29352 0.29871 0.30123 0.30576 0.31308 0.31596 0.31922 0.32726 0.33888 0.34316 0.34851 0.35016 0.35811 0.36012 0.37211 0.37866 0.38161 0.39394 0.39882 0.40707 0.42257 0.42955 0.43187 0.44242 0.44860 0.45639 0.46354 0.47029 0.48416 0.48820 0.49512 0.50620 0.51503 0.52411 0.54985 0.55226 0.57298 0.59070 0.60118 0.61095 0.61149 0.63949 0.65555 0.67549 0.69609 0.70340 0.71073 0.72640 0.73292 0.74162 0.76082 0.78269 0.83562 0.83902 0.84688 0.85783 0.86938 0.87542 0.90093 0.91026 0.92255 0.95031 0.95700 0.96617 0.97340 0.98030 0.99724 1.00685 1.02414 1.03093 1.04796 1.05649 1.06539 1.06807 1.08058 1.08088 1.08440 1.09216 1.09564 1.10531 1.10732 1.11971 1.13535 1.13778 1.16435 1.17297 1.18746 1.19945 1.23308 1.25775 1.27655 1.29399 1.30633 1.32205 1.35011 1.42919 1.45472 1.47564 1.55465 1.56704 1.71006 1.76649 22.30291 22.49305 22.49505 22.52203 22.53168 22.57926 22.58263 22.59482 22.61441 22.62679 22.63827 22.64561 22.66121 22.71141 22.75862 31.48563 31.52121 31.54599 31.57398 41.52363 41.56493 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 39 40 41 42 43 O O N N N N 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 H H H H H H -0.284829 -0.342368 -0.404036 -0.176273 -0.035656 -0.016230 0.323029 0.091404 -0.360966 -0.421993 0.029901 0.060469 -0.349099 -0.410553 -0.346784 -0.448332 -0.683122 0.202097 -0.661064 -0.218454 -0.674102 0.218103 0.230857 0.201351 0.210859 0.379038 0.196790 0.217106 0.266241 0.248983 0.230261 0.276526 0.206468 0.221127 0.213331 0.241385 0.214309 0.227416 0.227068 0.226968 0.210888 0.231003 0.230883 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 N N N N C C C C C C C C C C C C C C C -0.284829 -0.342368 -0.024998 -0.176273 -0.035656 -0.016230 0.323029 0.091404 0.087994 -0.009783 0.029901 0.060469 0.064797 -0.144312 0.132461 -0.171806 -0.042196 0.202097 0.022046 0.235582 -0.001328 0.00000 8.74791218e-01 -2.17539328e-01 7.22769452e-02 2.84904426e+02 1.46744058e+01 2.38974211e+02 -1.08453729e+00 6.72321145e+00 1.19650701e+02 -5.1678 -3.7393 -0.0008 -0.0005 0.0003 5.6446 23.6708 29.0187 35.4616 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6514 29.0020 35.4538 45.3954 56.6774 64.8339 76.3538 88.1222 98.5701 117.9970 128.3251 154.7141 182.6861 207.6499 216.5621 232.4761 246.7325 253.0052 265.3602 268.1671 278.6785 305.1321 318.2173 344.1543 388.2693 401.1865 437.8165 483.2494 546.9822 577.6934 590.9943 623.5502 631.6452 660.6027 687.3662 718.8060 720.6455 742.1157 778.5533 784.6125 797.5647 799.0767 813.6436 823.3055 834.9736 838.0066 859.9253 940.5565 942.9309 958.2551 960.5459 984.6021 995.6303 1026.0081 1039.8555 1067.3884 1091.3196 1112.3793 1114.4130 1121.1694 1129.1641 1135.5990 1162.0779 1178.5563 1218.3928 1225.0004 1237.4319 1247.5727 1257.8560 1270.5724 1293.9674 1297.9143 1310.9168 1320.4561 1336.8227 1344.6823 1359.7596 1363.8175 1365.2441 1386.5345 1391.6116 1398.5335 1401.2522 1404.5773 1437.6784 1453.9477 1463.2460 1463.5224 1467.7491 1469.0245 1474.0988 1474.8550 1477.9723 1484.3559 1486.2925 1487.0589 1488.1484 1496.1786 1552.1884 1582.8078 1618.0532 2948.3426 2971.2668 2974.6672 2978.9031 2992.7084 2995.7222 3002.4390 3009.7516 3016.2160 3019.9713 3043.7245 3067.9933 3071.4605 3076.9329 3080.7695 3092.2398 3092.5294 3107.5794 3108.8570 3166.7583 3234.4570 3267.6926 3.7649 2.8437 2.7757 3.4724 1.7157 2.7502 4.0355 3.4559 4.8827 3.0885 3.3473 4.2796 1.6603 4.0237 1.5544 1.6012 1.2522 2.1420 3.2484 2.6620 3.7976 3.6272 5.4697 5.3994 3.8193 4.0793 4.3597 4.0607 4.6861 4.1623 5.0315 6.2583 5.7048 8.0619 4.7258 5.8195 5.5508 1.1871 2.3015 2.2404 1.7750 1.1075 1.3298 2.0796 1.7220 3.0130 1.6727 4.6624 1.4239 1.4940 2.1778 2.1895 2.0290 2.4962 3.5443 3.6857 2.1054 2.2519 2.8562 2.8788 2.1699 1.4577 2.1481 2.4748 1.6955 1.2607 4.6660 1.1361 1.4000 2.3364 1.1948 1.3853 1.5757 2.1561 2.5463 1.3948 1.3628 1.5157 1.5291 1.2268 1.2141 2.9583 1.7975 2.1679 3.0623 2.7550 1.1077 1.0404 1.1102 1.3744 1.0631 1.0528 1.0435 1.1813 1.0604 1.1014 1.0877 3.1757 9.2352 3.0872 3.9999 1.0579 1.0589 1.0397 1.0640 1.0352 1.0359 1.0974 1.0580 1.0991 1.0608 1.1026 1.1067 1.1012 1.0992 1.1018 1.0985 1.0997 1.1026 1.1028 1.0918 1.0968 1.0805 0.0012 0.0014 0.0021 0.0042 0.0032 0.0068 0.0139 0.0158 0.0280 0.0253 0.0325 0.0604 0.0326 0.1022 0.0430 0.0510 0.0449 0.0808 0.1348 0.1128 0.1738 0.1990 0.3263 0.3768 0.3392 0.3868 0.4924 0.5587 0.8261 0.8184 1.0354 1.4337 1.3410 2.0728 1.3155 1.7716 1.6984 0.3852 0.8219 0.8126 0.6652 0.4166 0.5187 0.8305 0.7073 1.2466 0.7287 2.4301 0.7459 0.8083 1.1839 1.2506 1.1850 1.5482 2.2580 2.4741 1.4774 1.6418 2.0900 2.1320 1.6301 1.1076 1.7091 2.0253 1.4830 1.1146 4.2095 1.0418 1.3051 2.2222 1.1787 1.3750 1.5954 2.2150 2.6811 1.4860 1.4846 1.6610 1.6793 1.3896 1.3853 3.4091 2.0794 2.5199 3.7292 3.4313 1.3974 1.3129 1.4091 1.7476 1.3610 1.3493 1.3430 1.5335 1.3802 1.4349 1.4192 4.1885 13.1095 4.5570 6.1700 5.4182 5.5078 5.4205 5.5629 5.4627 5.4772 5.8284 5.6469 5.8913 5.7004 6.0184 6.1372 6.1206 6.1315 6.1612 6.1885 6.1967 6.2735 6.2799 6.4506 6.7604 6.7976 0.1013 0.5525 0.0490 0.0572 0.6789 0.8103 0.5581 1.3162 1.2386 1.7700 0.6346 1.2076 0.6071 1.1297 2.1916 2.1293 0.2582 0.2838 1.1836 0.0205 0.6793 14.7776 11.5702 4.5062 2.8282 21.3713 0.3170 2.1956 0.9001 5.9502 4.5855 6.0354 4.3686 0.3305 5.2944 13.5520 0.9758 10.3594 2.6466 13.9783 4.1372 3.7880 86.4163 7.2161 22.7868 4.0331 4.4987 78.7412 8.0378 7.6093 6.9487 1.7834 3.4676 69.2885 30.9469 49.0301 29.4205 12.6000 13.8903 173.9957 114.8442 5.3173 63.1900 20.8362 6.8842 5.3619 26.7976 0.0796 71.9765 326.2996 1.5822 48.6076 8.2085 12.2820 91.3982 45.4770 1.7022 34.7318 4.0433 18.4827 11.8870 15.6744 24.9252 20.6926 213.9213 6.8756 10.8959 12.0734 10.1995 13.7170 6.2579 6.6030 11.9703 69.5613 12.3525 15.3035 23.4766 12.0593 38.9192 470.5729 429.0515 33.6261 5.9003 35.1251 48.5724 29.6811 23.7373 53.4165 23.7782 0.5381 31.4043 27.1881 8.6650 80.3542 42.6532 0.8562 36.5483 43.6596 43.8690 20.5115 1.6656 4.6453 172.3236 8 8 7 7 7 7 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 1 1 1 1 1 1 -0.01 -0.01 0.01 -0.01 -0.02 0.14 -0.01 -0.02 0.13 -0.01 0.00 -0.02 -0.01 0.00 0.05 -0.01 0.00 -0.07 -0.01 -0.01 0.09 -0.01 -0.01 0.07 -0.01 -0.01 0.12 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.05 0.11 -0.02 -0.09 -0.01 -0.01 0.11 -0.01 0.01 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