Gaussian 09 GINC-KIMIK2111 CBGUSER 000135556 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 278.1594999999998 0 1 AuxInfo=1/0/N:11,12,13,20,18,21,17,15,14,19,16,10,7,9,6,5,8,3,2,4,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,13.2,14.2,18.1,19.1,20.1/rA:40OO1O1O1NNN2NN2CCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s1;s10;s10;s10;s5s7;s6s14;s1s2s5;s6s7;s5;s3s8s15;s6;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8801.inp" -scrdir="/scratch/" chk=000135556.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000135556 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 16 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 15 17 18 18 18 20 20 20 21 21 21 10 16 16 19 9 14 16 18 15 17 20 14 17 9 19 21 11 12 13 22 23 24 25 26 27 28 29 30 15 19 31 32 33 34 35 36 37 38 39 40 1.4281 1.3762 1.2291 1.2502 1.2356 1.4326 1.4167 1.4728 1.3664 1.367 1.4438 1.343 1.3146 1.4925 1.4222 1.4572 1.5281 1.528 1.5272 1.0928 1.0967 1.0962 1.0929 1.0968 1.0962 1.0948 1.096 1.0961 1.3422 1.4289 1.0817 1.0904 1.0925 1.0919 1.0929 1.0929 1.0927 1.0939 1.094 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 14 16 15 15 17 14 9 9 19 4 1 1 1 11 11 12 10 10 10 22 22 23 10 10 10 25 25 26 10 10 10 28 28 29 5 5 7 6 6 14 1 1 2 6 6 7 5 5 5 32 32 33 3 3 8 6 6 6 35 35 36 8 8 8 38 38 39 1 5 5 5 6 6 6 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 16 18 18 17 20 20 17 19 21 21 8 11 12 13 12 13 13 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 7 15 15 14 19 19 2 5 5 7 31 31 32 33 34 33 34 34 8 15 15 35 36 37 36 37 37 38 39 40 39 40 40 116.6695 120.1893 120.1893 119.6214 107.4593 126.8799 125.6608 102.7161 118.5409 118.5701 122.7416 113.5739 108.5652 108.5563 107.532 110.893 110.5876 110.5999 114.7805 110.357 110.9458 105.482 107.1294 107.7783 114.7694 110.3301 111.0281 105.3507 107.2398 107.7458 111.9106 110.7335 110.7362 108.4393 108.4362 106.3886 120.3306 124.5228 115.1466 102.8845 125.463 131.6525 121.2493 112.5808 126.1458 111.7934 122.6882 125.5183 109.6786 112.6569 109.6735 106.0081 112.8725 105.9121 119.5754 121.6701 118.7502 109.521 108.5244 108.4279 109.7509 109.8862 110.6971 109.2133 109.001 111.0632 110.109 108.7251 108.7216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 10 10 16 16 18 18 14 14 18 18 14 14 14 16 16 16 17 17 20 20 15 15 20 20 15 15 15 17 17 17 17 17 14 14 19 21 9 9 21 21 9 9 9 19 19 19 1 1 1 12 12 12 13 13 13 1 1 1 11 11 11 13 13 13 1 1 1 11 11 11 12 12 12 5 5 7 7 6 6 14 14 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 10 10 10 16 16 14 14 14 14 16 16 16 16 18 18 18 18 18 18 15 15 15 15 17 17 17 17 20 20 20 20 20 20 14 14 17 17 9 9 19 19 19 19 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 11 12 13 2 5 7 15 7 15 1 2 1 2 32 33 34 32 33 34 14 19 14 19 7 31 7 31 35 36 37 35 36 37 5 15 6 31 4 4 3 15 3 15 38 39 40 38 39 40 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 19 6 19 3 8 3 8 -60.6332 60.0024 179.6894 -0.0028 178.3153 -0.0221 179.9968 179.9817 0.0007 -178.213 0.0064 1.7832 -179.9975 -64.6751 177.5075 59.8136 115.3288 -2.4886 -120.1825 -0.0048 179.9505 -179.9969 -0.0416 0.0025 -179.9624 179.9947 0.0298 -176.3391 -56.5423 63.7579 3.6701 123.4669 -116.2329 -179.9871 -0.0044 0.001 179.9647 -179.9981 -4.2886 175.5208 -3.7362 0.0009 -179.2561 59.5478 -60.7884 179.4501 -124.9336 114.7302 -5.0313 77.1775 -163.8176 -44.4279 -42.0015 77.0035 -163.6069 -165.0727 -46.0677 73.3219 -78.3227 162.8693 43.4849 40.8616 -77.9464 162.6692 163.9257 45.1177 -74.2667 179.9484 -58.9347 58.8335 61.5671 -177.316 -59.5478 -61.6741 59.4428 177.211 179.9877 0.0365 0.0058 -179.9454 90.8194 -89.9398 -89.239 90.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69133 LenC2= 11726 LenP2D= 37086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.44D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00291 0.00369 0.00391 0.00409 0.00500 0.00716 0.00747 0.00997 0.01098 0.01190 0.01442 0.01700 0.02059 0.02295 0.02491 0.02902 0.03176 0.03663 0.04116 0.04441 0.04627 0.05551 0.05569 0.05619 0.05710 0.05749 0.05794 0.06047 0.06515 0.07435 0.07588 0.07628 0.07757 0.07773 0.07818 0.07985 0.08484 0.15129 0.15641 0.15840 0.15871 0.15912 0.15980 0.15988 0.16004 0.16006 0.16015 0.16023 0.16036 0.16039 0.16066 0.16126 0.16148 0.16397 0.16878 0.17335 0.17959 0.18848 0.20341 0.22633 0.22992 0.24602 0.24727 0.25129 0.25222 0.25716 0.26184 0.27438 0.28249 0.29732 0.29836 0.30083 0.31865 0.33831 0.34047 0.34069 0.34099 0.34106 0.34136 0.34213 0.34257 0.34351 0.34376 0.34386 0.34460 0.34477 0.34534 0.34557 0.34702 0.34859 0.35486 0.35653 0.35817 0.36839 0.37566 0.38331 0.39901 0.40281 0.41289 0.42259 0.43446 0.45055 0.48087 0.49562 0.53962 0.55365 0.56095 0.58674 0.63279 0.65878 0.81907 0.85858 0.88890 RFO step: Lambda=-6.80591890D-08. 1 2 0.00057137 0.00000025 0.00000046 0.00000043 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 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 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 2.88698 2.62984 2.38718 2.38222 2.41503 2.67169 2.64095 2.80603 2.67068 2.61351 2.77552 2.63568 2.54768 2.65825 2.71981 2.78361 2.91275 2.91294 2.90707 2.08047 2.08920 2.08730 2.08030 2.08905 2.08670 2.08746 2.08561 2.08562 2.66776 2.79629 2.05470 2.08104 2.07705 2.08481 2.08189 2.08540 2.08215 2.08421 2.08547 2.07626 2.09546 2.10744 2.06516 2.10817 1.86677 2.22492 2.19116 1.83726 2.04619 2.11276 2.11426 1.97678 1.90707 1.90873 1.77400 1.96998 1.94722 1.94627 1.93744 1.90869 1.92761 1.89881 1.90324 1.88712 1.93900 1.90659 1.92784 1.90024 1.90013 1.88916 1.91625 1.93067 1.93173 1.89547 1.89520 1.89369 2.09223 2.25906 1.93084 1.83090 2.20191 2.23462 2.19187 1.91333 2.17797 1.95876 2.14047 2.18394 1.92568 1.87849 1.92474 1.91068 1.89576 1.92863 2.07575 2.14141 2.06602 1.89748 1.92847 1.92744 1.89229 1.91302 1.90476 1.92135 1.91232 1.87432 1.89087 1.94135 1.92371 -1.10023 1.06404 3.12331 0.02105 -3.12579 2.61090 -0.47635 -0.45655 2.73938 -3.14011 -0.00371 -0.07449 3.06191 2.18440 0.10058 -2.00448 -0.88302 -2.96684 1.21128 0.01163 -2.95192 3.12658 0.16302 -0.02057 3.11661 -3.13617 0.00101 -2.89993 -0.82528 1.28382 0.21033 2.28498 -1.88910 -3.10904 -0.01229 0.02026 -3.11679 -3.04271 -0.05075 3.03674 -0.10814 0.04492 -3.09996 1.04205 -1.03570 -3.12516 -2.25503 1.95040 -0.13905 1.15236 -3.03561 -0.96089 -0.97542 1.11980 -3.08867 3.10006 -1.08790 0.98681 -1.17147 3.01511 0.93905 0.95538 -1.14123 3.06590 -3.11960 1.06698 -1.00908 3.14129 -1.05021 1.04928 1.11075 -3.08075 -0.98126 -1.10985 0.98184 3.08133 3.09153 -0.23261 0.00028 2.95933 2.07748 -1.06069 -0.84508 2.29993 -0.00001 0.00001 0.00000 0.00000 -0.00007 0.00001 -0.00002 -0.00005 0.00002 -0.00002 -0.00001 0.00004 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 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0.00005 0.00003 -0.00006 -0.00006 -0.00006 0.00008 0.00007 0.00002 0.00000 -0.00005 0.00003 -0.00002 0.00000 0.00005 -0.00004 0.00005 -0.00001 0.00002 -0.00013 0.00009 0.00004 -0.00003 -0.00002 0.00002 0.00002 -0.00004 -0.00008 0.00019 -0.00008 0.00000 -0.00001 -0.00002 -0.00005 0.00000 0.00005 0.00000 0.00008 -0.00001 -0.00003 -0.00004 -0.00001 -0.00005 0.00007 0.00004 -0.00001 0.00001 -0.00005 0.00009 0.00000 0.00002 -0.00031 -0.00022 0.00067 0.00055 0.00065 0.00053 -0.00056 -0.00047 -0.00054 -0.00045 0.00123 0.00116 0.00112 0.00121 0.00114 0.00110 -0.00003 0.00009 0.00020 0.00031 0.00014 0.00016 -0.00008 -0.00006 -0.00058 -0.00056 -0.00053 -0.00032 -0.00030 -0.00027 0.00007 0.00017 -0.00019 -0.00021 0.00016 -0.00001 -0.00037 -0.00059 -0.00019 -0.00042 -0.00034 -0.00033 -0.00033 -0.00052 -0.00051 -0.00051 -0.00017 -0.00024 -0.00019 -0.00013 -0.00020 -0.00015 -0.00018 -0.00025 -0.00019 -0.00003 -0.00006 -0.00002 -0.00015 -0.00018 -0.00014 -0.00005 -0.00008 -0.00004 0.00016 0.00010 0.00015 0.00023 0.00018 0.00022 0.00021 0.00015 0.00020 0.00002 -0.00013 -0.00009 -0.00024 -0.00011 0.00013 0.00005 0.00029 2.88695 2.62986 2.38717 2.38222 2.41494 2.67170 2.64089 2.80591 2.67077 2.61345 2.77550 2.63576 2.54771 2.65831 2.71978 2.78362 2.91280 2.91295 2.90709 2.08050 2.08919 2.08730 2.08028 2.08906 2.08668 2.08747 2.08561 2.08562 2.66769 2.79628 2.05471 2.08100 2.07717 2.08482 2.08188 2.08543 2.08216 2.08422 2.08547 2.07625 2.09541 2.10747 2.06513 2.10817 1.86677 2.22490 2.19119 1.83725 2.04618 2.11272 2.11429 1.97647 1.90697 1.90877 1.77400 1.96994 1.94732 1.94627 1.93736 1.90871 1.92762 1.89879 1.90329 1.88715 1.93895 1.90653 1.92778 1.90032 1.90020 1.88919 1.91625 1.93062 1.93176 1.89546 1.89519 1.89374 2.09219 2.25911 1.93083 1.83092 2.20178 2.23471 2.19192 1.91331 2.17795 1.95878 2.14049 2.18390 1.92560 1.87868 1.92466 1.91068 1.89575 1.92860 2.07570 2.14141 2.06607 1.89749 1.92855 1.92743 1.89227 1.91298 1.90475 1.92130 1.91238 1.87436 1.89085 1.94136 1.92366 -1.10014 1.06405 3.12333 0.02074 -3.12601 2.61157 -0.47579 -0.45591 2.73992 -3.14067 -0.00418 -0.07503 3.06146 2.18564 0.10175 -2.00336 -0.88181 -2.96570 1.21238 0.01160 -2.95183 3.12677 0.16334 -0.02043 3.11677 -3.13625 0.00095 -2.90051 -0.82584 1.28329 0.21001 2.28469 -1.88936 -3.10897 -0.01212 0.02008 -3.11700 -3.04254 -0.05076 3.03637 -0.10874 0.04473 -3.10038 1.04171 -1.03603 -3.12549 -2.25555 1.94989 -0.13957 1.15218 -3.03585 -0.96108 -0.97556 1.11960 -3.08882 3.09988 -1.08815 0.98662 -1.17150 3.01505 0.93903 0.95523 -1.14141 3.06576 -3.11965 1.06690 -1.00912 3.14145 -1.05011 1.04943 1.11099 -3.08057 -0.98103 -1.10964 0.98199 3.08153 3.09155 -0.23275 0.00020 2.95909 2.07737 -1.06056 -0.84502 2.30022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000014 0.003592 0.000571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.028889e-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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 15 17 18 18 18 20 20 20 21 21 21 10 16 16 19 9 14 16 18 15 17 20 14 17 9 19 21 11 12 13 22 23 24 25 26 27 28 29 30 15 19 31 32 33 34 35 36 37 38 39 40 1.5277 1.3916 1.2632 1.2606 1.278 1.4138 1.3975 1.4849 1.4133 1.383 1.4687 1.3947 1.3482 1.4067 1.4393 1.473 1.5414 1.5415 1.5384 1.1009 1.1056 1.1046 1.1008 1.1055 1.1042 1.1046 1.1037 1.1037 1.4117 1.4797 1.0873 1.1012 1.0991 1.1032 1.1017 1.1035 1.1018 1.1029 1.1036 1.0987 -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|-DE/DX = 0.0|-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 10 14 14 16 15 15 17 14 9 9 19 4 1 1 1 11 11 12 10 10 10 22 22 23 10 10 10 25 25 26 10 10 10 28 28 29 5 5 7 6 6 14 1 1 2 6 6 7 5 5 5 32 32 33 3 3 8 6 6 6 35 35 36 8 8 8 38 38 39 1 5 5 5 6 6 6 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 16 18 18 17 20 20 17 19 21 21 8 11 12 13 12 13 13 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 7 15 15 14 19 19 2 5 5 7 31 31 32 33 34 33 34 34 8 15 15 35 36 37 36 37 37 38 39 40 39 40 40 120.061 120.7475 118.3248 120.789 106.9583 127.4785 125.5442 105.2673 117.238 121.0523 121.1382 113.261 109.2672 109.3621 101.6428 112.8715 111.5676 111.5131 111.0072 109.3598 110.444 108.7939 109.0478 108.124 111.0968 109.2393 110.457 108.8757 108.8694 108.241 109.7932 110.6191 110.6802 108.6027 108.5867 108.5007 119.8759 129.4344 110.6291 104.903 126.16 128.0342 125.5851 109.6259 124.7882 112.2288 122.6401 125.1306 110.3333 107.6294 110.2796 109.4739 108.6188 110.5023 118.9318 122.6935 118.3744 108.7176 110.4932 110.4342 108.4204 109.6079 109.1346 110.0853 109.5678 107.3906 108.3388 111.2311 110.2205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 10 10 16 16 18 18 14 14 18 18 14 14 14 16 16 16 17 17 20 20 15 15 20 20 15 15 15 17 17 17 17 17 14 14 19 21 9 9 21 21 9 9 9 19 19 19 1 1 1 12 12 12 13 13 13 1 1 1 11 11 11 13 13 13 1 1 1 11 11 11 12 12 12 5 5 7 7 6 6 14 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 10 10 10 16 16 14 14 14 14 16 16 16 16 18 18 18 18 18 18 15 15 15 15 17 17 17 17 20 20 20 20 20 20 14 14 17 17 9 9 19 19 19 19 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 11 12 13 2 5 7 15 7 15 1 2 1 2 32 33 34 32 33 34 14 19 14 19 7 31 7 31 35 36 37 35 36 37 5 15 6 31 4 4 3 15 3 15 38 39 40 38 39 40 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 19 6 19 3 8 3 -63.0384 60.9653 178.9523 1.206 -179.0943 149.5937 -27.2926 -26.1585 156.9552 -179.9153 -0.2127 -4.2682 175.4344 125.1571 5.763 -114.8484 -50.5933 -169.9874 69.4012 0.6665 -169.1325 179.1397 9.3406 -1.1785 178.5687 -179.6894 0.0578 -166.154 -47.285 73.5577 12.051 130.92 -108.2373 -178.1348 -0.704 1.161 -178.5787 -174.3342 -2.908 173.9924 -6.1961 2.5739 -177.6145 59.7051 -59.3413 -179.0583 -129.2038 111.7498 -7.9672 66.0252 -173.9276 -55.0552 -55.8877 64.1596 -176.968 177.6205 -62.3323 56.5402 -67.1201 172.753 53.8036 54.7393 -65.3877 175.6629 -178.7398 61.1333 -57.8161 179.9827 -60.1727 60.1195 63.6415 -176.514 -56.2218 -63.5895 56.255 176.5472 177.1315 -13.3278 0.0162 169.5569 119.0309 -60.7731 -48.4195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1594999999998 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3.338597 7.298889 4.738640 6.163823 8.424381 6.992911 1.796060 1.789419 0.000000 2.820512 2.416947 3.747399 5.832963 4.140542 6.355645 6.316162 4.448710 5.296209 2.193074 2.796949 1.100849 3.507349 4.956968 4.959538 2.847325 6.991926 5.083699 4.150691 7.247266 4.335159 2.581451 3.173043 3.803536 0.000000 3.459817 3.991191 5.413846 7.493423 5.383297 8.047802 7.733688 6.234010 7.038625 2.172836 2.854065 1.105479 2.792064 6.437036 6.642447 4.105653 8.560026 5.981915 5.917940 9.009679 6.008883 3.199830 2.686133 3.860085 1.794817 0.000000 2.703771 3.515978 4.290648 7.381085 4.304311 7.063373 6.648987 5.695229 6.671804 2.187520 3.521442 1.104232 2.783715 5.368749 5.660671 3.295447 7.506166 4.786604 5.014875 8.096252 5.669791 3.801679 3.859424 4.353719 1.793731 1.790422 0.000000 3.370641 5.080220 7.024558 9.157072 5.644986 8.994565 8.018148 7.962727 8.551764 2.176610 2.820923 2.819546 1.104638 6.981647 7.661411 4.625083 9.121951 5.656260 7.398341 10.206707 8.106496 3.831841 2.627284 3.156456 3.826517 2.612829 3.170300 0.000000 2.600966 4.709797 6.170606 9.054244 4.640551 8.127943 6.997096 7.528634 8.243695 2.186408 3.506533 2.772962 1.103656 6.020249 6.825137 3.927889 8.154551 4.400230 6.679922 9.406991 7.826816 4.351699 3.823233 3.777624 3.786126 3.116370 2.553411 1.793350 0.000000 2.601390 4.718768 6.859014 8.968473 4.655583 8.186156 6.858569 7.785778 8.213018 2.187187 2.774657 3.506545 1.103662 6.038517 6.973689 3.938500 8.070479 4.373976 7.059378 9.518655 8.251453 3.782630 3.134212 2.544336 4.353658 3.813334 3.784384 1.793175 1.791410 0.000000 6.768511 5.826656 5.499346 6.128558 4.524596 2.171879 2.164914 5.381598 5.025514 8.131698 8.351011 8.570144 9.107283 3.236396 3.288266 5.630720 1.087303 5.000397 4.667520 2.837078 6.818414 7.826518 9.431019 8.224623 8.076665 9.638986 8.576900 10.126493 9.138111 8.997447 0.000000 2.509905 3.957536 5.466685 7.769776 2.134016 5.425464 3.542575 6.441375 6.681784 3.891554 4.492219 4.992778 4.111688 3.246285 4.587822 2.757727 4.877580 1.101239 5.364583 6.888297 7.462725 4.764431 5.504270 4.105366 5.255483 5.932714 4.979843 5.194096 4.115524 3.692741 5.653594 0.000000 3.702323 4.446206 5.058670 7.627159 2.097986 4.390308 2.327815 6.156431 6.410456 5.222663 5.908907 6.002523 5.633951 2.498995 3.868839 3.381158 3.626210 1.099127 4.913784 5.834408 7.330902 5.949411 6.973000 5.663924 6.059525 7.052667 5.813355 6.736265 5.454315 5.384032 4.290047 1.796621 0.000000 2.698608 4.087601 4.652747 7.947457 2.134854 5.293512 3.701006 6.207971 6.782073 4.100547 5.167659 4.725569 4.309969 3.184961 4.362412 2.882366 4.921548 1.103236 4.914912 6.696178 7.101131 5.407318 6.124002 5.129231 5.000211 5.732600 4.334504 5.396951 3.897289 4.271899 5.756422 1.790429 1.809591 0.000000 7.794196 6.215887 5.115633 4.974484 5.705680 2.099863 3.949189 4.459636 4.095481 8.945874 9.124187 9.003988 10.160645 4.298215 3.437040 6.464197 2.637369 6.614528 4.214000 1.101689 5.694064 8.383510 10.112246 9.253345 8.265220 10.007936 9.028324 11.081055 10.205690 10.281900 2.495539 7.391457 6.161204 7.217483 0.000000 7.191785 5.428357 3.749603 4.160825 5.352421 2.123653 4.312090 3.168395 3.270233 8.184788 8.474978 7.963974 9.473121 4.087629 2.850402 5.852491 3.305963 6.463719 3.001691 1.103546 4.194607 7.702118 9.386173 8.809522 7.145039 8.916706 7.936819 10.317865 9.471966 9.778296 3.688220 7.324733 6.259916 6.885897 1.788816 0.000000 7.220115 5.270154 4.551549 3.202070 5.436464 2.121607 4.245633 3.156451 2.461911 8.151521 8.119699 8.140812 9.511263 4.151944 3.005095 5.831079 3.181414 6.633765 3.427726 1.101827 4.363811 7.247235 9.023548 8.331505 7.281615 9.055157 8.343535 10.327246 9.707057 9.696766 3.475409 7.292341 6.444219 7.291890 1.800679 1.796932 0.000000 7.029419 4.828426 3.648565 2.648606 6.379264 5.058757 6.826560 2.121809 2.812248 7.246265 7.286033 6.484048 8.725151 5.812862 4.541095 5.899300 6.409892 7.819272 3.308029 4.687880 1.102914 6.350169 7.801575 8.019032 5.407367 7.040861 6.731945 9.191373 8.924704 9.347941 7.186950 8.448774 8.199327 8.076313 5.702787 4.167303 4.333210 0.000000 5.810433 3.643840 3.493931 2.677406 5.649829 5.328886 6.620804 2.115799 2.802036 5.776956 5.670633 5.037813 7.278248 5.432577 4.442761 4.839811 6.526904 7.094185 3.200030 5.406780 1.103584 4.725471 6.092954 6.465792 3.936998 5.500529 5.488783 7.647731 7.608537 7.914605 7.444158 7.547064 7.666956 7.359926 6.499074 5.134311 5.029411 1.788921 0.000000 5.747513 3.857438 2.310606 3.743357 5.350445 4.946385 6.289355 2.084323 3.385866 5.937786 6.285450 5.010352 7.325556 5.077428 4.029519 4.776759 6.177460 6.698073 2.557138 5.026002 1.098707 5.520952 6.812441 7.107288 4.002951 5.615926 5.088703 7.801890 7.391808 8.044177 7.105646 7.364233 7.209010 6.762432 6.082125 4.460955 4.997645 1.816926 1.806441 0.000000 0.4525300 0.2231035 0.1710100 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= 242 242 242 242 243 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69133 LenC2= 11963 LenP2D= 37700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.06D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1041.34633940955 -1041.33954743354 0.006791976007 -1038.78376724455 2.555780188985 -1041.55543683879 -2.771669594234 -1041.80257065475 -0.247133815966 -1041.82760987023 -0.025039215482 -1041.91044778227 -0.082837912038 -1041.91578955868 -0.005341776411 -1041.91740872383 -0.001619165145 -1041.91777982021 -0.000371096380 -1041.91781455080 -0.000034730592 -1041.91781731201 -0.000002761206 -1041.91776045842 0.000056853589 -1041.91775936974 0.000001088682 -1041.91776116995 -0.000001800217 -1041.91776128678 -0.000000116825 -1041.91776141995 -0.000000133171 -1041.91776145817 -0.000000038226 -1041.91776145893 -0.000000000752 -1041.91776145902 -0.000000000089 -1041.91776145904 -0.000000000025 -1041.91776145906 -0.000000000022 -1041.91776146 22 1.038785065962e+03 -6.036384989796e+03 2.155319761812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604740. IVT= 206614 IEndB= 206614 NGot= 2818572288 MDV= 2341686549 LenX= 2341686549 LenY= 2341624604 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64304715e+00 -6.62825496e-01 4.35125113e-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 8 8 8 8 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 1 1 1 1 1 0.033348097 -0.035628822 0.017641057 -0.000237832 0.030530599 -0.013863715 0.008810349 -0.007281650 0.022196691 0.011428160 -0.022820772 -0.011933069 -0.018469405 -0.002995762 -0.003003621 0.025226156 0.026865149 -0.007010478 -0.015886195 0.023080323 -0.010826660 0.000245698 0.000379034 -0.011727116 -0.011703325 0.030223088 0.024667605 -0.032776236 0.019882492 -0.012227637 -0.014901015 0.010093815 0.008747904 -0.012782313 0.000499505 -0.016406907 0.008527683 -0.007865298 0.004273798 -0.092986845 -0.058880671 0.009272168 0.025051760 -0.001655054 -0.006647533 0.022776723 -0.000767440 0.007242920 0.017472388 0.031436471 -0.009284383 -0.003729341 0.002539813 0.001441791 0.015336433 -0.018143643 0.001619208 0.002978666 -0.003629296 0.001659519 0.002470854 -0.000992837 0.002375427 0.005293077 0.000405130 -0.004522190 -0.006982599 -0.003352307 0.001664852 0.001065012 -0.002750470 0.006416311 0.004463849 0.003546080 0.003892242 -0.006718826 -0.004474745 -0.000400544 0.002310442 -0.006035338 -0.002414259 -0.003856347 0.003372240 -0.001829080 0.001484700 -0.004343602 -0.005126912 -0.000003079 0.000370961 0.006808410 0.001699478 0.003933859 -0.000802575 0.009063343 -0.005027220 -0.001913926 -0.007637572 0.004834530 -0.003241197 0.007788030 -0.001488714 0.004927349 0.001751710 0.004059320 -0.001217017 0.007868592 0.000647280 0.005320104 0.009944435 -0.001712166 -0.002942058 0.004929783 -0.003936826 -0.004321298 -0.000421961 -0.007623414 -0.003080806 -0.002242528 0.004706356 0.004575626 0.092986845 0.015521086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1041.97948247754 -1041.97949230634 -0.000009828802 -1041.97949195863 0.000000347714 -1041.97949245215 -0.000000493526 -1041.97949252239 -0.000000070237 -1041.97949254879 -0.000000026394 -1041.97949255051 -0.000000001724 -1041.97949255090 -0.000000000390 -1041.97949255092 -0.000000000025 -1041.97949255 9 1.037335894754e+03 -6.068927921834e+03 2.172695124101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604740. IVT= 206614 IEndB= 206614 NGot= 2818572288 MDV= 2341686549 LenX= 2341686549 LenY= 2341624604 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= 30876 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802948 -18.793227 -18.768572 -18.742771 -14.129178 -14.086528 -14.077392 -14.048284 -13.999543 -10.042412 -10.038845 -9.973884 -9.973682 -9.965328 -9.953978 -9.952815 -9.938372 -9.919130 -9.888693 -9.883188 -9.882414 -1.065253 -1.002319 -0.980653 -0.955510 -0.921337 -0.883888 -0.874970 -0.823427 -0.736720 -0.718784 -0.691733 -0.669494 -0.645697 -0.636788 -0.625395 -0.623262 -0.599096 -0.565936 -0.533969 -0.519115 -0.487905 -0.474207 -0.460434 -0.453850 -0.450795 -0.445558 -0.434148 -0.426111 -0.420602 -0.404970 -0.403631 -0.395660 -0.390930 -0.384851 -0.380367 -0.374022 -0.370661 -0.366790 -0.361332 -0.358890 -0.355610 -0.344601 -0.343461 -0.342756 -0.334398 -0.320670 -0.306158 -0.304634 -0.289953 -0.271824 -0.257407 -0.250593 -0.244035 -0.236165 -0.229153 -0.222217 -0.203891 -0.187177 -0.126214 -0.065045 -0.021641 -0.015702 0.030248 0.048527 0.068893 0.078159 0.080062 0.082250 0.089537 0.096862 0.107954 0.108826 0.114835 0.117737 0.120720 0.123290 0.126197 0.134293 0.146100 0.150301 0.157821 0.160312 0.162694 0.167449 0.169811 0.173170 0.176272 0.183178 0.188936 0.193041 0.197353 0.200706 0.204550 0.205532 0.215053 0.223645 0.231377 0.233315 0.240626 0.243119 0.253491 0.257909 0.263710 0.272503 0.277485 0.280362 0.281106 0.289183 0.294797 0.299034 0.315264 0.319133 0.325096 0.326459 0.329844 0.341890 0.353811 0.357174 0.371630 0.372958 0.375985 0.377559 0.381868 0.393032 0.410811 0.415925 0.438602 0.442111 0.456176 0.466946 0.470527 0.475001 0.481383 0.486452 0.496231 0.511803 0.520593 0.532366 0.533571 0.563345 0.573288 0.589598 0.594881 0.607303 0.613673 0.621155 0.633804 0.644109 0.683637 0.701166 0.715370 0.726542 0.749434 0.776746 0.781396 0.795246 0.805763 0.813580 0.841840 0.842673 0.862902 0.874868 0.885964 0.899783 0.902199 0.915147 0.925331 0.929438 0.950674 0.960866 0.978675 0.988662 0.991196 1.028860 1.042867 1.052027 1.066186 1.073573 1.079217 1.092511 1.099827 1.107885 1.113061 1.124388 1.136894 1.139885 1.150717 1.166795 1.176420 1.197976 1.204792 1.217331 1.228518 1.237508 1.254560 1.283735 1.301681 1.375413 1.429933 1.463197 1.479367 1.542101 1.640232 1.707100 1.789144 1.817244 22.348876 22.400121 22.466899 22.493856 22.525343 22.541813 22.573987 22.588027 22.629156 22.631524 22.646034 22.696808 31.302362 31.450200 31.471714 31.510922 31.569476 41.475340 41.548805 41.563559 41.587716 29.116728 29.115572 29.116577 29.116640 22.048707 22.043607 22.045197 22.045578 22.046451 15.958688 15.956637 15.962814 15.954899 15.954807 15.953917 15.957113 15.956600 15.957090 15.955539 15.955711 15.955682 2.472416 2.380241 2.490602 1.870347 2.732977 2.355074 2.081675 2.037556 1.541834 1.688456 1.849941 1.715012 1.799732 1.909555 1.365408 1.346681 1.767070 1.603590 1.675404 1.613681 1.826983 1.687790 1.744420 1.591175 1.689873 1.487701 1.259403 1.335982 1.658175 1.376605 1.440479 1.236992 1.634693 1.700734 1.416473 1.381912 1.512016 1.514177 1.244128 1.402888 1.470867 1.578973 1.250868 1.790773 1.245994 1.081709 1.358254 1.451254 1.902332 1.641562 2.137264 1.955526 2.348023 1.952270 2.091419 2.408918 2.552219 1.835315 2.496540 2.183616 1.953342 2.308937 2.160922 2.368031 1.607464 1.547895 1.267391 1.757060 1.546514 2.058246 1.628323 1.592383 1.196826 1.364839 1.428252 1.177253 1.263603 2.043702 1.065678 1.482530 1.453594 1.158974 1.463617 0.993458 1.047899 0.969253 1.274544 1.201105 1.563654 1.457401 1.965158 1.331057 1.478674 1.432429 1.748870 1.845025 1.585780 1.851139 1.570778 1.535327 1.554761 2.306459 1.581650 1.763024 1.925066 1.737948 1.768142 1.418327 1.887189 1.375237 1.771922 2.022289 2.035018 1.695586 2.093300 1.764582 1.755668 2.173915 1.114157 1.921599 2.267081 2.316114 2.285403 2.282652 2.089785 1.677130 2.435765 2.465860 1.919788 3.276714 2.231441 2.873421 2.107679 2.194601 2.842451 2.128161 2.149773 2.430642 2.349810 3.036109 2.137395 2.235771 2.172435 2.372174 2.281668 2.310993 2.287804 2.229835 2.411388 2.351169 2.357940 2.194859 2.477170 2.561711 2.513956 2.777339 2.693558 2.610671 2.847661 2.881059 2.699335 2.775222 2.823869 2.838164 2.795433 2.718095 2.952924 2.899022 3.097899 2.756132 2.943169 2.823286 2.635453 2.734126 2.701384 2.673174 2.652569 2.688407 2.807802 2.687319 2.696172 2.728240 2.809931 2.693010 2.658204 2.730442 2.663708 2.797840 2.691683 2.716712 2.976993 2.985605 2.906831 3.020257 2.809039 3.098567 3.005090 3.505604 3.883169 3.926407 3.965702 4.371025 4.997988 5.217651 5.292776 5.384604 57.404964 57.399767 57.399796 57.417921 57.392685 57.394105 57.391933 57.397079 57.396371 57.371083 57.397254 57.396638 80.085161 80.066472 80.070330 80.071985 80.069963 105.845905 105.843220 105.843665 105.841434 1.037335894754D+03 PT21171.700S 2017-07-10T01:27:29.000+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 36 37 38 39 40 O O O O 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 H H H H H -0.320101 -0.227742 -0.195747 -0.171887 -0.218623 -0.125591 0.021723 -0.175585 0.114019 0.374875 -0.763688 -0.763670 -0.742360 0.070293 0.207003 0.336829 -0.296002 -0.681176 0.144285 -0.626206 -0.642781 0.285587 0.212142 0.220744 0.285509 0.212602 0.220785 0.215963 0.224506 0.224575 0.265023 0.226366 0.294348 0.259775 0.240508 0.254716 0.241837 0.257804 0.256245 0.283096 0.00000 -14.08653 -14.07739 -14.04828 -13.99954 -10.04241 -10.03884 -9.97388 -9.97368 -9.96533 -9.95398 -9.95282 -9.93837 -9.91913 -9.88869 -9.88319 -9.88241 -1.06525 -1.00232 -0.98065 -0.95551 -0.92134 -0.88389 -0.87497 -0.82343 -0.73672 -0.71878 -0.69173 -0.66949 -0.64570 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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 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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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13237 0.85930 0.94406 0.91797 1.02507 1.21511 1.18049 0.22127 0.43315 0.39417 1.13248 0.85920 0.96639 0.87176 1.21697 1.11782 1.05952 0.38811 0.41714 0.26772 1.13255 0.85910 0.97816 0.87023 1.00865 1.08986 1.26607 0.34986 0.24382 0.41292 1.13273 0.85888 0.99141 0.92837 0.97386 1.38195 0.93864 0.36205 0.46846 0.19756 1.15911 0.83112 0.81759 0.70798 0.97109 1.15016 0.98179 0.13220 0.34651 0.09686 1.15923 0.83099 0.83336 0.69983 0.98900 1.03510 1.05281 0.09900 0.19895 0.24709 1.15979 0.83029 0.88597 0.76380 0.98085 0.93847 0.99887 0.07343 0.19145 0.29653 1.15946 0.83066 0.85368 0.71332 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0.19759 0.19156 1.17421 0.81439 0.73469 0.70100 0.96495 0.83053 0.90806 0.20813 0.14484 0.14726 0.50645 0.22280 0.50882 0.28062 0.50923 0.27037 0.50662 0.22572 0.50893 0.28250 0.50888 0.26650 0.50892 0.28549 0.50943 0.26209 0.50959 0.26368 0.51180 0.22473 0.51076 0.24872 0.50603 0.22640 0.51067 0.25208 0.51071 0.25858 0.50975 0.24752 0.50663 0.21580 0.50622 0.24620 0.50421 0.22984 0.50178 0.22639 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 O O O O 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 H H H H H -0.322962 -0.297095 -0.211212 -0.233899 -0.194428 -0.145345 -0.119458 -0.138823 0.082915 0.346437 -0.712200 -0.709180 -0.703778 0.073577 0.239107 0.314198 -0.246738 -0.608455 0.233781 -0.626924 -0.628054 0.270751 0.210552 0.220402 0.267658 0.208573 0.224625 0.205594 0.228473 0.226724 0.263478 0.240517 0.267569 0.237244 0.230711 0.242734 0.277572 0.247579 0.265951 0.271830 0.00000 3.21095954e-01 -4.01481594e-01 3.10809359e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8161 -1.0205 0.7900 1.5269 -94.5046 -124.9607 -130.2840 7.2215 5.6222 9.2573 22.0785 -8.3776 -13.7009 7.2215 5.6222 9.2573 59.2048 -11.5021 -20.4822 17.4123 7.4118 2.0667 -15.0562 -30.5402 -23.5610 25.9169 -4679.8978 -1457.1349 -2134.8062 -435.3214 306.5559 -533.7923 -337.5580 236.1262 -307.6152 -982.9926 -1208.6665 -582.5043 1.5734 89.5939 -226.5928 0 -1041.9794926 8.379E-9 1.889E-5 16.4148051,-6.2285178,-10.1862873,5.3690076,4.1799577,6.882593 C01 [X(C12H19N5O4)] 0.321096 -0.4014816 0.3108094 @ -0.000019371 -0.000013116 -0.000000047 0.000001474 0.000000551 0.000000327 0.000005282 -0.000004878 -0.000005756 -0.000021366 -0.000050899 0.000068887 -0.000070520 -0.000010123 0.000010036 0.000026620 0.000001843 0.000040931 0.000003484 0.000017736 0.000048893 0.000019300 -0.000020710 -0.000028221 0.000006986 0.000067828 -0.000012114 0.000004276 -0.000006238 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-0.000003914 0.000000100 0.000000539 0.000003841 0.000011098 -0.000004972 -0.000002202 -0.000002489 0.000001014 0.000001229 -0.000000353 -0.000008813 278.1594999999998 AuxInfo=1/0/N:11,12,13,20,18,21,17,15,14,19,16,10,7,9,6,5,8,3,2,4,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,13.2,14.2,18.1,19.1,20.1/rA:40OO1O1O1NNN2NN2CCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s1;s10;s10;s10;s5s7;s6s14;s1s2s5;s6s7;s5;s3s8s15;s6;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000135556 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H19N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1594999999998 0 1 AuxInfo=1/0/N:11,12,13,20,18,21,17,15,14,19,16,10,7,9,6,5,8,3,2,4,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,13.2,14.2,18.1,19.1,20.1/rA:40OO1O1O1NNN2NN2CCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s1;s10;s10;s10;s5s7;s6s14;s1s2s5;s6s7;s5;s3s8s15;s6;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30660.inp" -scrdir="/scratch/" chk=000135556-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000135556 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 16 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 (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| 0.000154 0.000046 0.074984 0.027135 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.341159e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1816.9173767668 248 580 248 79 79 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 40 40 40 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 0 278.1594999999998 AuxInfo=1/0/N:11,12,13,20,18,21,17,15,14,19,16,10,7,9,6,5,8,3,2,4,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,13.2,14.2,18.1,19.1,20.1/rA:40OO1O1O1NNN2NN2CCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s1;s10;s10;s10;s5s7;s6s14;s1s2s5;s6s7;s5;s3s8s15;s6;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361874 0.000000 4.339951 2.915351 0.000000 6.748052 4.399705 4.562840 0.000000 2.279528 2.358676 3.430772 5.892403 0.000000 5.695550 4.226950 3.545357 4.308427 3.630781 0.000000 4.671152 4.144687 4.379860 5.935619 2.430763 2.267382 0.000000 5.326954 3.090749 2.327246 2.243191 4.364443 3.237305 4.764677 0.000000 5.848042 3.554633 3.574629 1.277977 4.739359 3.105623 4.707510 1.406687 0.000000 1.527723 2.907111 5.051111 7.094123 3.722790 6.872008 6.094917 5.850600 6.411264 0.000000 2.502753 3.065457 5.733682 6.694489 4.323738 7.109751 6.441175 5.932697 6.201594 1.541363 0.000000 2.504304 3.049508 4.477269 6.861583 4.303249 7.016655 6.654139 5.439801 6.263338 1.541464 2.568815 0.000000 2.376773 4.355806 6.285162 8.619037 4.617989 8.064378 6.978301 7.319893 7.898029 1.538355 2.546686 2.545945 0.000000 3.616144 2.846625 3.159069 5.186332 1.413799 2.239754 1.394741 3.730746 3.941862 4.958206 5.382278 5.355898 5.986169 0.000000 4.419266 2.902233 2.407050 4.066265 2.554863 1.413266 2.307738 2.507049 2.790182 5.531090 5.861030 5.608127 6.759874 1.411717 0.000000 1.391649 1.263239 3.294414 5.501673 1.397528 4.372657 3.657916 4.051349 4.521611 2.529939 3.074145 3.057849 3.711802 2.443812 3.074820 0.000000 5.757901 4.763965 4.501879 5.461699 3.521880 1.383007 1.348176 4.494275 4.273882 7.097664 7.356817 7.491577 8.117122 2.180174 2.247269 4.580781 0.000000 2.627033 3.691436 4.640170 7.352483 1.484886 4.662276 2.871726 5.821928 6.186450 4.140993 4.913692 4.949049 4.555708 2.489146 3.822407 2.506479 4.174338 0.000000 4.482355 2.620626 1.260614 3.551308 3.232924 2.579685 3.738676 1.439261 2.429712 5.281419 5.667545 4.968165 6.626049 2.599365 1.479730 3.195272 3.676444 4.611827 0.000000 6.990284 5.257650 4.160699 4.025033 5.036068 1.468740 3.676091 3.358170 3.068358 8.051513 8.215206 8.032092 9.329182 3.678107 2.584669 5.627622 2.536060 6.116571 3.185977 0.000000 5.944717 3.780176 2.815723 2.673361 5.429902 4.655211 6.155595 1.473026 2.507233 6.149616 6.243640 5.406750 7.624605 5.020869 3.872872 4.853997 5.933644 6.867391 2.536508 4.613595 0.000000 2.808180 2.427364 5.181578 5.631545 4.146241 6.444938 6.073532 5.036259 5.216190 2.191923 1.100939 2.804137 3.506980 4.969954 5.231913 2.851431 6.830806 5.033063 4.960688 7.438528 5.345774 0.000000 3.460764 3.993894 6.527929 7.316366 5.399179 8.125009 7.540186 6.673641 6.966307 2.174360 1.105555 2.845805 2.804700 6.455958 6.859212 4.114609 8.431909 5.955188 6.531996 9.170847 6.788752 1.794036 0.000000 2.711503 3.558235 6.352823 7.136558 4.357165 7.241727 6.304477 6.495238 6.594736 2.187507 1.104552 3.522255 2.774631 5.433939 6.100679 3.338597 7.298889 4.738640 6.163823 8.424380 6.992911 1.796060 1.789419 0.000000 2.820513 2.416947 3.747399 5.832963 4.140542 6.355646 6.316163 4.448710 5.296209 2.193074 2.796949 1.100849 3.507349 4.956967 4.959537 2.847325 6.991926 5.083699 4.150691 7.247265 4.335159 2.581451 3.173043 3.803536 0.000000 3.459817 3.991191 5.413846 7.493423 5.383298 8.047803 7.733688 6.234010 7.038625 2.172837 2.854066 1.105479 2.792065 6.437035 6.642447 4.105653 8.560026 5.981915 5.917940 9.009679 6.008882 3.199830 2.686134 3.860085 1.794817 0.000000 2.703771 3.515978 4.290648 7.381086 4.304311 7.063374 6.648988 5.695229 6.671804 2.187521 3.521443 1.104232 2.783714 5.368748 5.660671 3.295447 7.506166 4.786604 5.014876 8.096252 5.669791 3.801679 3.859424 4.353719 1.793732 1.790422 0.000000 3.370641 5.080220 7.024559 9.157072 5.644987 8.994566 8.018149 7.962727 8.551764 2.176611 2.820924 2.819547 1.104639 6.981646 7.661411 4.625083 9.121951 5.656260 7.398342 10.206707 8.106496 3.831841 2.627284 3.156456 3.826518 2.612830 3.170300 0.000000 2.600966 4.709797 6.170606 9.054245 4.640551 8.127943 6.997096 7.528634 8.243695 2.186408 3.506534 2.772962 1.103656 6.020249 6.825136 3.927889 8.154551 4.400229 6.679921 9.406991 7.826816 4.351698 3.823233 3.777625 3.786126 3.116371 2.553411 1.793350 0.000000 2.601389 4.718767 6.859014 8.968474 4.655583 8.186157 6.858569 7.785777 8.213019 2.187186 2.774657 3.506545 1.103662 6.038516 6.973689 3.938500 8.070480 4.373976 7.059377 9.518655 8.251453 3.782630 3.134212 2.544336 4.353658 3.813334 3.784383 1.793174 1.791409 0.000000 6.768511 5.826656 5.499346 6.128558 4.524596 2.171878 2.164914 5.381598 5.025515 8.131697 8.351011 8.570144 9.107283 3.236397 3.288266 5.630720 1.087302 5.000397 4.667520 2.837079 6.818414 7.826519 9.431019 8.224623 8.076665 9.638986 8.576900 10.126494 9.138111 8.997447 0.000000 2.509905 3.957536 5.466684 7.769776 2.134016 5.425464 3.542574 6.441374 6.681784 3.891554 4.492219 4.992778 4.111687 3.246284 4.587822 2.757727 4.877580 1.101238 5.364582 6.888296 7.462725 4.764431 5.504269 4.105366 5.255483 5.932715 4.979843 5.194096 4.115524 3.692741 5.653594 0.000000 3.702323 4.446206 5.058671 7.627160 2.097986 4.390309 2.327815 6.156431 6.410457 5.222662 5.908907 6.002524 5.633950 2.498996 3.868839 3.381159 3.626210 1.099127 4.913784 5.834408 7.330902 5.949412 6.973000 5.663925 6.059526 7.052668 5.813355 6.736265 5.454314 5.384033 4.290047 1.796621 0.000000 2.698608 4.087601 4.652747 7.947458 2.134855 5.293512 3.701006 6.207971 6.782074 4.100547 5.167659 4.725569 4.309969 3.184960 4.362412 2.882366 4.921548 1.103237 4.914912 6.696177 7.101131 5.407318 6.124002 5.129232 5.000212 5.732601 4.334505 5.396951 3.897289 4.271899 5.756422 1.790429 1.809591 0.000000 7.794195 6.215887 5.115632 4.974484 5.705679 2.099862 3.949189 4.459635 4.095481 8.945873 9.124187 9.003987 10.160644 4.298215 3.437040 6.464196 2.637368 6.614528 4.213999 1.101689 5.694064 8.383510 10.112245 9.253345 8.265219 10.007936 9.028324 11.081055 10.205689 10.281900 2.495539 7.391457 6.161204 7.217483 0.000000 7.191786 5.428357 3.749604 4.160825 5.352421 2.123654 4.312091 3.168394 3.270234 8.184788 8.474978 7.963974 9.473120 4.087630 2.850403 5.852491 3.305963 6.463720 3.001691 1.103546 4.194607 7.702119 9.386173 8.809522 7.145040 8.916707 7.936820 10.317865 9.471966 9.778297 3.688221 7.324733 6.259917 6.885897 1.788816 0.000000 7.220115 5.270154 4.551549 3.202070 5.436463 2.121607 4.245634 3.156450 2.461911 8.151521 8.119699 8.140812 9.511262 4.151944 3.005095 5.831079 3.181414 6.633765 3.427726 1.101827 4.363811 7.247236 9.023548 8.331505 7.281615 9.055157 8.343535 10.327246 9.707057 9.696766 3.475409 7.292341 6.444219 7.291890 1.800679 1.796931 0.000000 7.029420 4.828427 3.648565 2.648606 6.379264 5.058758 6.826561 2.121810 2.812248 7.246265 7.286033 6.484048 8.725151 5.812862 4.541095 5.899300 6.409892 7.819272 3.308029 4.687880 1.102915 6.350169 7.801576 8.019032 5.407367 7.040861 6.731946 9.191374 8.924704 9.347942 7.186950 8.448774 8.199327 8.076313 5.702787 4.167302 4.333210 0.000000 5.810433 3.643840 3.493930 2.677407 5.649828 5.328886 6.620805 2.115799 2.802036 5.776955 5.670633 5.037813 7.278247 5.432576 4.442760 4.839810 6.526904 7.094184 3.200030 5.406780 1.103584 4.725471 6.092954 6.465792 3.936997 5.500528 5.488783 7.647731 7.608537 7.914605 7.444158 7.547063 7.666956 7.359926 6.499074 5.134311 5.029411 1.788921 0.000000 5.747514 3.857439 2.310606 3.743358 5.350444 4.946386 6.289356 2.084324 3.385867 5.937787 6.285451 5.010352 7.325556 5.077428 4.029519 4.776759 6.177460 6.698073 2.557139 5.026002 1.098707 5.520952 6.812441 7.107289 4.002951 5.615926 5.088703 7.801891 7.391808 8.044177 7.105646 7.364233 7.209010 6.762433 6.082125 4.460955 4.997645 1.816927 1.806441 0.000000 C12H19N5O4 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 0 278.1594999999998 AuxInfo=1/0/N:11,12,13,20,18,21,17,15,14,19,16,10,7,9,6,5,8,3,2,4,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,13.2,14.2,18.1,19.1,20.1/rA:40OO1O1O1NNN2NN2CCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s1;s10;s10;s10;s5s7;s6s14;s1s2s5;s6s7;s5;s3s8s15;s6;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4525300 0.2231035 0.1710100 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69133 LenC2= 11963 LenP2D= 37700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.06D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1041.44061505759 -1041.45105332386 -0.010438266275 -1038.98807038367 2.462982940199 -1041.58861460531 -2.600544221647 -1041.87152450271 -0.282909897396 -1041.54234726982 0.329177232883 -1041.89599787683 -0.353650607007 -1041.86596309074 0.030034786091 -1041.97733234201 -0.111369251272 -1041.97931900681 -0.001986664796 -1041.97948000662 -0.000160999809 -1041.97950741296 -0.000027406341 -1041.97951733603 -0.000009923071 -1041.97953289563 -0.000015559599 -1041.97954180755 -0.000008911917 -1041.97945807985 0.000083727690 -1041.97945768837 0.000000391487 -1041.97945827760 -0.000000589233 -1041.97945841230 -0.000000134698 -1041.97945879008 -0.000000377777 -1041.97945881271 -0.000000022633 -1041.97945881385 -0.000000001140 -1041.97945881395 -0.000000000100 -1041.97945881400 -0.000000000051 -1041.97945881402 -0.000000000022 -1041.97945881 25 1.037335989943e+03 -6.068927919999e+03 2.172695094475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605152. IVT= 207026 IEndB= 207026 NGot= 2818572288 MDV= 2341686137 LenX= 2341686137 LenY= 2341624192 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= 30876 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409956. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.64D+02 9.76D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.87D+02 3.16D+00. 120 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 6.12D-01 7.91D-02. 120 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 2.78D-04 1.38D-03. 79 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 5.29D-08 2.34D-05. 11 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 4.83D-12 2.55D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 9.11D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 573 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.576 -0.278 200.970 -13.098 -0.688 138.325 356.491 -25.097 378.233 -59.866 12.002 302.066 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2963.600S 2017-07-10T01:33:48.000+02:00 -18.80295 -18.79322 -18.76857 -18.74277 -14.12917 -14.08652 -14.07740 -14.04828 -13.99955 -10.04240 -10.03885 -9.97388 -9.97370 -9.96533 -9.95399 -9.95282 -9.93837 -9.91913 -9.88869 -9.88318 -9.88242 -1.06525 -1.00232 -0.98065 -0.95552 -0.92134 -0.88389 -0.87497 -0.82343 -0.73672 -0.71879 -0.69173 -0.66950 -0.64570 -0.63679 -0.62539 -0.62326 -0.59910 -0.56594 -0.53397 -0.51912 -0.48790 -0.47421 -0.46043 -0.45385 -0.45079 -0.44556 -0.43415 -0.42611 -0.42060 -0.40497 -0.40364 -0.39566 -0.39093 -0.38485 -0.38037 -0.37402 -0.37066 -0.36679 -0.36133 -0.35888 -0.35561 -0.34460 -0.34346 -0.34276 -0.33440 -0.32067 -0.30616 -0.30463 -0.28995 -0.27183 -0.25740 -0.25059 -0.24403 -0.23617 -0.22916 -0.22222 -0.20389 -0.18718 -0.12621 -0.06504 -0.02164 -0.01570 0.03024 0.04853 0.06889 0.07815 0.08006 0.08225 0.08954 0.09684 0.10796 0.10883 0.11484 0.11774 0.12072 0.12329 0.12619 0.13428 0.14604 0.15031 0.15783 0.16033 0.16270 0.16747 0.16981 0.17317 0.17627 0.18317 0.18893 0.19302 0.19736 0.20073 0.20455 0.20554 0.21505 0.22363 0.23139 0.23332 0.24062 0.24309 0.25350 0.25792 0.26369 0.27252 0.27746 0.28035 0.28111 0.28919 0.29483 0.29907 0.31528 0.31914 0.32511 0.32648 0.32985 0.34187 0.35381 0.35713 0.37163 0.37291 0.37598 0.37755 0.38186 0.39300 0.41078 0.41596 0.43859 0.44211 0.45616 0.46694 0.47055 0.47499 0.48141 0.48645 0.49622 0.51180 0.52058 0.53236 0.53355 0.56336 0.57327 0.58961 0.59491 0.60733 0.61369 0.62115 0.63381 0.64411 0.68360 0.70119 0.71533 0.72656 0.74944 0.77675 0.78139 0.79524 0.80575 0.81356 0.84185 0.84268 0.86292 0.87487 0.88598 0.89980 0.90218 0.91517 0.92533 0.92944 0.95068 0.96089 0.97870 0.98866 0.99120 1.02885 1.04286 1.05202 1.06619 1.07358 1.07922 1.09252 1.09983 1.10787 1.11303 1.12438 1.13690 1.13988 1.15072 1.16681 1.17642 1.19797 1.20479 1.21734 1.22851 1.23751 1.25455 1.28373 1.30171 1.37539 1.42995 1.46320 1.47936 1.54214 1.64027 1.70711 1.78920 1.81727 22.34887 22.40012 22.46690 22.49386 22.52534 22.54181 22.57399 22.58802 22.62916 22.63152 22.64603 22.69680 31.30237 31.45020 31.47171 31.51092 31.56947 41.47534 41.54881 41.56357 41.58771 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 O O O O 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 H H H H H -0.322999 -0.297234 -0.211204 -0.233914 -0.194308 -0.145277 -0.119338 -0.138729 0.082938 0.346199 -0.711923 -0.709255 -0.703517 0.073319 0.239067 0.314393 -0.246689 -0.608387 0.233590 -0.627050 -0.628074 0.270683 0.210496 0.220336 0.267643 0.208594 0.224672 0.205553 0.228419 0.226696 0.263525 0.240500 0.267570 0.237217 0.230758 0.242753 0.277592 0.247572 0.265953 0.271862 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 O N N N N N C C C C C C C C C C C C -0.322999 -0.297234 -0.211204 -0.233914 -0.194308 -0.145277 -0.119338 -0.138729 0.082938 0.346199 -0.010408 -0.008346 -0.042849 0.073319 0.239067 0.314393 0.016835 0.136900 0.233590 0.124052 0.157312 0.00000 1.81938583e-01 5.17919462e-02 5.70357713e-01 2.24576028e+02 -2.77690537e-01 2.00969804e+02 -1.30979884e+01 -6.88323723e-01 1.38324640e+02 -9.4495 -5.0433 -3.0608 -0.0010 -0.0009 -0.0006 22.1918 32.0756 38.9892 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0536 31.9841 38.9778 56.1055 67.9206 79.4430 87.7107 103.3235 113.4384 123.2995 133.1124 143.9193 158.2326 176.8748 181.9148 203.5355 225.6098 231.7246 241.9790 246.0367 248.9766 274.8669 315.3063 324.2253 332.1406 340.0186 361.3040 388.0216 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