Gaussian 09 GINC-KIMIK2133 CBGUSER 000068875 EM64L-G09RevD.01 3-Jun-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:21,15,14,12,11,10,16,13,17,18,20,19,7,8,9,5,6,4,3,2,1/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,18.1,19.1/rA:34OOO1O1NNN2NN2CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;;;;s5;s5;s10;s5s7;s11;s12s14;s13;s6s8s16;s6s7s9;s1s3s9;s2s4s8;s2;s10;s10;s11;s11;s12;s12;s14;s15;s16;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4068.inp" -scrdir="/scratch/" chk=000068875.chk nprocshared=8 mem=31GB #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 000068875 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 21 21 21 6 19 20 21 19 20 10 11 13 17 18 13 18 17 20 31 18 19 12 22 23 14 24 25 15 26 27 16 15 28 29 17 30 32 33 34 1.3789 1.388 1.3671 1.4321 1.2236 1.2271 1.4619 1.4657 1.354 1.3683 1.3537 1.3188 1.3714 1.3672 1.3786 1.0158 1.3035 1.3922 1.5286 1.0977 1.0962 1.5013 1.0967 1.0959 1.4976 1.0958 1.0966 1.5247 1.3399 1.0863 1.0855 1.3481 1.0807 1.0941 1.0932 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 20 10 10 11 1 1 17 13 17 17 20 18 5 5 5 12 12 22 5 5 5 14 14 24 10 10 10 15 15 26 5 5 7 11 11 15 12 12 14 13 13 17 6 6 8 6 6 7 1 1 3 2 2 4 2 2 2 32 32 33 1 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 19 21 11 13 13 17 18 18 18 20 31 31 19 12 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 7 16 16 15 28 28 14 29 29 17 30 30 8 16 16 7 9 9 3 9 9 4 8 8 32 33 34 33 34 34 104.6812 115.8616 116.5451 121.6146 121.2498 128.4112 107.1506 124.4382 115.7806 123.9732 117.001 117.6763 104.3752 110.0155 108.7177 112.363 110.0283 109.2858 106.3573 111.7778 110.4572 109.9807 107.0247 109.1024 108.3943 112.1245 109.091 110.1015 109.6378 108.4487 107.3187 119.6957 117.5617 122.7426 123.4614 117.4157 119.1126 121.9989 118.2443 119.7566 117.751 117.4523 124.5843 123.8072 116.6686 119.5243 122.6191 113.4482 123.9327 123.2818 110.3448 126.3734 124.4231 109.4412 126.1356 110.221 108.0915 110.2263 108.7368 110.7612 108.7356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 6 6 21 21 20 20 20 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 1 1 18 18 1 1 17 17 18 18 13 13 20 20 31 31 17 17 31 31 19 19 18 18 5 5 5 22 22 22 23 23 23 5 5 24 24 25 25 10 10 26 26 27 27 5 5 7 7 11 11 28 28 13 13 30 30 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 6 6 19 19 20 20 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 13 13 18 18 17 17 17 17 20 20 20 20 18 18 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 18 3 9 4 8 32 33 34 12 22 23 12 22 23 14 24 25 14 24 25 7 16 7 16 8 16 8 16 7 9 7 9 5 16 6 9 6 16 6 16 2 4 2 4 6 7 1 3 15 26 27 15 26 27 15 26 27 15 28 15 28 15 28 14 29 14 29 14 29 17 30 17 30 12 29 12 29 6 8 6 8 179.951 0.0085 -179.9816 -0.0225 0.0098 179.9853 -61.3181 179.9667 61.2498 58.2562 -62.2932 -179.7405 -130.4524 108.9983 -8.449 -38.7337 -157.7817 82.6148 149.9408 30.8927 -88.7108 39.1289 -140.8799 -149.987 30.0041 0.0608 -179.9389 179.9941 -0.0055 179.964 0.0093 0.0186 -179.936 179.9814 -0.0093 -0.0098 179.94 149.9938 -30.0066 -16.4033 163.5964 -179.993 -0.0181 -13.6807 166.2942 -0.0226 -179.9766 0.0277 179.9853 -44.9141 -166.5562 75.9203 74.8419 -46.8002 -164.3237 -168.7264 69.6315 -47.892 7.6484 -171.1705 128.7095 -50.1095 -114.2067 66.9743 17.297 -162.865 138.6253 -41.5366 -104.4877 75.3503 -179.9696 5.0799 0.0213 -174.9292 1.8048 -178.0309 -179.3952 0.7691 -0.0128 179.9875 174.5434 -5.4563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9935 LenP2D= 31877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.35D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00652 0.00995 0.01025 0.01208 0.01244 0.01306 0.01399 0.01530 0.01635 0.01723 0.01859 0.01911 0.02042 0.02096 0.02159 0.02225 0.02307 0.02379 0.02499 0.02559 0.03654 0.03693 0.04424 0.04633 0.04788 0.05567 0.06087 0.06789 0.06965 0.08893 0.09084 0.09370 0.10138 0.10283 0.10724 0.10778 0.12167 0.15611 0.15985 0.16005 0.16025 0.16045 0.16078 0.16265 0.19467 0.20402 0.22045 0.22744 0.23701 0.24251 0.24762 0.24889 0.25010 0.25054 0.25121 0.25197 0.26124 0.26917 0.28576 0.28853 0.29967 0.31226 0.31957 0.33934 0.33981 0.34071 0.34081 0.34138 0.34212 0.34341 0.34371 0.34488 0.34887 0.35236 0.35290 0.35381 0.36046 0.39587 0.43243 0.44807 0.45346 0.48019 0.48919 0.49463 0.49628 0.50566 0.51674 0.53501 0.54985 0.56198 0.57497 0.60912 0.64386 0.93229 0.95717 RFO step: Lambda=-1.47039141D-07. 1 2 3 0.00173626 0.00000204 0.00000000 0.00000148 0.00000114 0.00000114 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.63257 3.58561 2.63276 2.79867 2.29986 2.37076 2.80505 2.79323 2.60518 2.60303 2.66454 2.61204 2.52676 2.63178 2.63339 1.94386 2.58671 2.49096 2.91265 2.09696 2.07749 2.86309 2.09459 2.10457 2.86405 2.09158 2.09449 2.72032 2.56314 2.07313 2.07326 2.64736 2.05512 2.08361 2.07549 2.08372 1.67460 2.01060 2.05215 2.11250 2.10977 2.14814 2.01081 2.12397 2.06656 2.19389 2.01903 2.07025 2.01785 1.93847 1.89642 1.87244 1.90367 1.95749 1.89388 1.96845 1.89850 1.93113 1.88222 1.92286 1.85641 1.92604 1.90063 1.92148 1.92645 1.92904 1.85893 2.03463 2.11878 2.12977 2.16289 2.00883 2.11074 2.12128 2.06981 2.09196 2.06068 2.16183 2.06043 1.98242 2.06432 2.23643 2.12058 1.95304 2.20957 1.95600 1.76848 2.55871 2.18742 1.88265 2.21311 1.92380 1.82468 1.92350 1.93983 1.91119 1.93959 3.11973 0.00259 3.13929 -0.00138 0.00409 -3.13693 -1.04952 -3.13557 1.06200 0.94086 -1.15312 3.08578 -2.34148 1.84772 -0.19657 -0.46302 -2.55029 1.69969 2.81909 0.73182 -1.30138 0.15247 -2.98811 -3.13452 0.00809 0.00142 -3.13367 3.11701 -0.01808 3.14004 -0.00323 0.02252 -3.12075 3.11738 -0.02523 -0.00025 -3.13991 3.13310 -0.01577 -0.00152 3.13279 -3.13181 0.01037 0.00263 -3.13838 0.00199 -3.14138 -0.00031 -3.14034 -0.86435 -2.98148 1.26968 1.22531 -0.89181 -2.92384 -2.95944 1.20662 -0.82541 -0.06058 3.12174 2.03608 -1.06479 -2.22784 0.95448 0.39684 -2.72699 2.49855 -0.62528 -1.73274 1.42662 -3.11382 0.05212 0.02884 -3.08841 0.07284 -3.08673 -3.11175 0.01186 -0.00656 -3.14058 3.11212 -0.02189 0.00015 0.00008 0.00000 0.00003 0.00006 -0.00006 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00001 0.00007 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00007 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00008 0.00425 0.00007 -0.00012 -0.00011 -0.00004 0.00002 -0.00008 0.00009 0.00030 -0.00013 0.00002 -0.00017 -0.00010 -0.00006 0.00003 0.00039 -0.00068 0.00011 -0.00006 -0.00004 0.00002 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0.00012 0.00010 -0.00039 -0.00053 0.00027 0.00006 0.00010 0.00012 0.00004 -0.00009 -0.00008 -0.00016 0.00023 0.00024 0.00017 0.00085 0.00059 0.00086 0.00060 0.00092 0.00066 -0.00027 -0.00020 -0.00021 -0.00014 -0.00015 -0.00008 -0.00038 -0.00041 -0.00010 -0.00014 -0.00020 -0.00027 0.00008 0.00001 -0.00027 -0.00003 -0.00024 0.00000 0.00003 0.00098 -0.00004 0.00009 -0.00001 -0.00001 -0.00001 -0.00002 -0.00009 -0.00009 -0.00001 0.00000 -0.00004 0.00002 0.00004 0.00001 -0.00004 -0.00017 0.00002 -0.00002 0.00001 0.00003 -0.00005 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00020 -0.00003 -0.00006 -0.00006 0.00024 -0.00011 0.00010 0.00001 0.00001 0.00026 -0.00017 -0.00008 0.00012 -0.00004 -0.00003 -0.00004 0.00006 0.00006 -0.00002 -0.00001 0.00009 -0.00002 -0.00006 -0.00001 0.00002 0.00003 -0.00007 0.00002 0.00001 0.00002 -0.00001 -0.00016 0.00018 -0.00002 -0.00003 0.00003 0.00000 0.00003 -0.00004 0.00001 0.00001 0.00004 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0.00195 0.00054 0.00055 -0.00114 -0.00132 0.00028 0.00011 -0.00045 -0.00046 0.00030 0.00005 0.00019 0.00021 0.00018 -0.00003 -0.00001 -0.00004 0.00035 0.00037 0.00034 0.00118 0.00093 0.00126 0.00101 0.00130 0.00105 -0.00048 -0.00043 -0.00047 -0.00043 -0.00041 -0.00036 -0.00051 -0.00054 -0.00027 -0.00030 -0.00020 -0.00024 0.00007 0.00002 -0.00026 -0.00027 -0.00023 -0.00024 2.63252 3.59084 2.63279 2.79865 2.29974 2.37071 2.80506 2.79313 2.60518 2.60324 2.66440 2.61206 2.52655 2.63171 2.63337 1.94390 2.58706 2.49012 2.91277 2.09688 2.07746 2.86314 2.09451 2.10457 2.86404 2.09157 2.09446 2.72018 2.56314 2.07312 2.07326 2.64746 2.05512 2.08362 2.07547 2.08371 1.67380 2.01057 2.05200 2.11254 2.11004 2.14778 2.01142 2.12374 2.06662 2.19403 2.01854 2.07060 2.01875 1.93832 1.89632 1.87248 1.90368 1.95734 1.89425 1.96831 1.89856 1.93118 1.88234 1.92276 1.85643 1.92605 1.90065 1.92141 1.92642 1.92907 1.85898 2.03457 2.11892 2.12969 2.16289 2.00887 2.11071 2.12138 2.06978 2.09189 2.06070 2.16188 2.06035 1.98205 2.06437 2.23674 2.12077 1.95331 2.20910 1.95543 1.76749 2.56026 2.18734 1.88269 2.21315 1.92383 1.82473 1.92354 1.93982 1.91112 1.93957 3.12065 0.00241 3.13937 -0.00145 0.00331 -3.13788 -1.04886 -3.13493 1.06262 0.94176 -1.15207 3.08642 -2.33919 1.85017 -0.19453 -0.46452 -2.55191 1.69799 2.81621 0.72883 -1.30446 0.15232 -2.98803 -3.13326 0.00957 0.00098 -3.13412 3.11775 -0.01735 3.14043 -0.00285 0.02184 -3.12144 3.11793 -0.02491 -0.00011 -3.13976 3.13504 -0.01383 -0.00098 3.13334 -3.13295 0.00905 0.00292 -3.13827 0.00154 3.14135 0.00000 -3.14029 -0.86416 -2.98127 1.26986 1.22529 -0.89182 -2.92388 -2.95909 1.20699 -0.82507 -0.05940 3.12267 2.03734 -1.06378 -2.22655 0.95552 0.39636 -2.72742 2.49808 -0.62571 -1.73315 1.42625 -3.11432 0.05158 0.02858 -3.08871 0.07265 -3.08698 -3.11168 0.01188 -0.00683 -3.14085 3.11190 -0.02213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000020 0.007053 0.001737 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.771954e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 21 21 21 6 19 20 21 19 20 10 11 13 17 18 13 18 17 20 31 18 19 12 22 23 14 24 25 15 26 27 16 15 28 29 17 30 32 33 34 1.3931 1.8974 1.3932 1.481 1.217 1.2546 1.4844 1.4781 1.3786 1.3775 1.41 1.3822 1.3371 1.3927 1.3935 1.0286 1.3688 1.3182 1.5413 1.1097 1.0994 1.5151 1.1084 1.1137 1.5156 1.1068 1.1084 1.4395 1.3564 1.0971 1.0971 1.4009 1.0875 1.1026 1.0983 1.1027 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 20 10 10 11 1 1 17 13 17 17 20 18 5 5 5 12 12 22 5 5 5 14 14 24 10 10 10 15 15 26 5 5 7 11 11 15 12 12 14 13 13 17 6 6 8 6 6 7 1 1 3 2 2 4 2 2 2 32 32 33 1 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 19 21 11 13 13 17 18 18 18 20 31 31 19 12 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 7 16 16 15 28 28 14 29 29 17 30 30 8 16 16 7 9 9 3 9 9 4 8 8 32 33 34 33 34 34 95.9473 115.1988 117.5793 121.0371 120.8809 123.0794 115.2107 121.6946 118.4053 125.7004 115.6818 118.6167 115.6144 111.0662 108.6568 107.2828 109.0724 112.1559 108.5111 112.7837 108.7762 110.6456 107.8432 110.172 106.3646 110.3542 108.8982 110.0926 110.3773 110.5258 106.509 116.5759 121.3973 122.0268 123.9244 115.0977 120.9363 121.5406 118.5913 119.8603 118.0682 123.8637 118.0539 113.5845 118.2765 128.1377 121.5002 111.9009 126.5989 112.0705 101.3264 146.6031 125.3297 107.8682 126.8021 110.2258 104.5464 110.2084 111.1442 109.5033 111.1304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 19 19 6 6 21 21 20 20 20 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 1 1 18 18 1 1 17 17 18 18 13 13 20 20 31 31 17 17 31 31 19 19 18 18 5 5 5 22 22 22 23 23 23 5 5 24 24 25 25 10 10 26 26 27 27 5 5 7 7 11 11 28 28 13 13 30 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 6 6 19 19 20 20 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 13 13 18 18 17 17 17 17 20 20 20 20 18 18 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 3 9 4 8 32 33 34 12 22 23 12 22 23 14 24 25 14 24 25 7 16 7 16 8 16 8 16 7 9 7 9 5 16 6 9 6 16 6 16 2 4 2 4 6 7 1 3 15 26 27 15 26 27 15 26 27 15 28 15 28 15 28 14 29 14 29 14 29 17 30 17 30 12 29 12 29 6 8 6 178.7471 0.1482 179.868 -0.0791 0.2343 -179.733 -60.1332 -179.655 60.8483 53.9074 -66.0691 176.8019 -134.157 105.8665 -11.2624 -26.529 -146.1209 97.3853 161.5222 41.9302 -74.5636 8.7361 -171.206 -179.5945 0.4634 0.0812 -179.5461 178.5914 -1.0359 179.9108 -0.1853 1.2905 -178.8056 178.6125 -1.4457 -0.0143 -179.9033 179.5135 -0.9038 -0.0873 179.4955 -179.4394 0.594 0.1508 -179.8158 0.1143 180.0123 -0.0175 -179.9285 -49.5239 -170.8262 72.7472 70.2052 -51.0972 -167.5238 -169.5633 69.1344 -47.2922 -3.471 178.8625 116.6587 -61.0078 -127.6461 54.6875 22.7372 -156.245 143.1563 -35.8259 -99.2787 81.7391 -178.4085 2.9862 1.6525 -176.9527 4.1737 -176.8568 -178.2901 0.6794 -0.3761 -179.9419 178.3116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1594999999998 AuxInfo=1/0/N:21,15,14,12,11,10,16,13,17,18,20,19,7,8,9,5,6,4,3,2,1/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,18.1,19.1/rA:34OOO1O1NNN2NN2CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;;;;s5;s5;s10;s5s7;s11;s12s14;s13;s6s8s16;s6s7s9;s1s3s9;s2s4s8;s2;s10;s10;s11;s11;s12;s12;s14;s15;s16;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.948416 0.000000 2.299503 7.154393 0.000000 5.027203 2.295990 7.275911 0.000000 5.378487 6.527639 6.853486 4.724248 0.000000 1.378857 4.619032 3.370022 4.153269 4.028002 0.000000 3.515933 6.378679 4.611797 5.131846 2.311242 2.390551 0.000000 2.986180 2.241429 5.282903 2.324125 4.808001 2.413099 4.234037 0.000000 2.282245 6.813472 2.335767 6.246627 4.665342 2.221715 2.361314 4.630252 0.000000 6.247800 7.834357 7.412692 6.125016 1.461941 4.979497 2.888438 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0.83112 0.81168 0.69976 0.98080 0.99727 1.14256 0.08937 0.07521 0.34902 1.15907 0.83098 0.84002 0.65013 0.90500 0.98907 1.21955 0.06891 0.11896 0.38673 1.15963 0.83035 0.88303 0.72410 1.02738 1.02327 0.92430 0.12376 -0.04239 0.28124 1.15899 0.83123 0.82168 0.70605 1.01049 0.98263 1.18493 0.18241 0.11097 0.43523 1.15979 0.83019 0.89844 0.73508 0.96204 1.03920 0.93966 0.01963 0.17835 0.29373 1.17426 0.81423 0.73256 0.63825 0.82706 0.94550 0.88662 0.06478 0.20594 0.13503 1.17424 0.81420 0.73485 0.65058 0.93415 0.80061 0.94222 0.12034 0.07451 0.17517 1.17421 0.81422 0.72801 0.62190 0.89548 0.90282 0.90625 0.09815 0.13903 0.15688 1.17438 0.81409 0.77234 0.32217 0.88166 0.89791 0.77943 0.04344 -0.01658 0.19392 1.17437 0.81414 0.75115 0.48166 0.87875 0.92835 0.80882 0.02721 0.13166 0.22565 1.17442 0.81416 0.75442 0.48204 0.92688 0.88255 0.79190 0.14778 0.01374 0.20087 1.17420 0.81413 0.74025 0.56465 0.87208 0.94862 0.84829 0.01009 0.16752 0.27144 1.17419 0.81417 0.76793 0.10842 0.94050 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278.1594999999998 AuxInfo=1/0/N:21,15,14,12,11,10,16,19,13,17,18,20,9,7,8,5,6,3,4,1,2/CRV:2.3,3.3,7.3,8.2,9.3,10.3,11.3,12.3,13.2,14.2,18.1,19.1,20.1/rA:34O1OO1O1NNN2NN2CCCC3C3C3C3C3C3C2C3CHHHHHHHHHHHHH/rB:;;;;s1;;;;s5;s5;s10;s5s7;s11;s12s14;s13;s6s8s16;s6s7s9;s3s9;s2s4s8;s2;s10;s10;s11;s11;s12;s12;s14;s15;s16;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.561966 0.000000 2.610891 7.055848 0.000000 5.021005 2.352951 7.621097 0.000000 5.495116 6.829776 7.058902 5.043746 0.000000 1.393097 4.532471 3.544396 4.307635 4.109169 0.000000 3.614311 6.432874 4.756779 5.388605 2.348642 2.397114 0.000000 2.697236 2.252623 5.307812 2.368636 4.959396 2.317767 4.214360 0.000000 2.513998 6.776288 2.428460 6.559502 4.764442 2.302534 2.417433 4.607024 0.000000 6.330935 8.231113 7.434908 6.513861 1.484367 5.014396 2.769140 6.255606 5.017015 0.000000 6.438950 6.790884 8.291247 4.676176 1.478115 5.055479 3.723880 5.288715 6.101113 2.533725 0.000000 7.510953 9.212333 8.569243 7.364706 2.494733 6.198448 3.996639 7.332201 6.162611 1.541306 2.996366 0.000000 4.119437 5.816454 5.808635 4.368849 1.378600 2.731406 1.382232 3.772233 3.641206 2.492799 2.485380 3.659107 0.000000 7.815980 8.184413 9.513044 5.997105 2.492945 6.427647 4.816356 6.749116 7.224372 2.822666 1.515082 2.507464 3.764624 0.000000 8.245478 9.193644 9.634447 7.114705 2.855335 6.874465 4.929828 7.568450 7.261116 2.509511 2.535539 1.515588 4.189426 1.356358 0.000000 3.689605 4.415184 5.891923 2.959897 2.457755 2.385018 2.468445 2.512344 4.139451 3.819794 2.887496 4.875232 1.439531 4.351141 5.098800 0.000000 2.435743 3.601786 4.872781 2.960491 3.708894 1.377465 2.832658 1.392679 3.599357 4.925010 4.287125 6.045068 2.435694 5.739016 6.422053 1.400921 0.000000 2.366901 5.891745 3.491053 5.349431 3.570194 1.410012 1.337103 3.645303 1.368829 4.104476 4.820053 5.304792 2.335979 6.030382 6.224383 2.782223 2.434424 0.000000 1.897422 6.455840 1.217033 6.706202 5.842622 2.467528 3.549938 4.490420 1.318161 6.255928 7.078261 7.410020 4.594283 8.298253 8.439378 4.745283 3.838206 2.274053 0.000000 4.077320 1.393195 6.683928 1.254554 5.453216 3.651364 5.243853 1.393531 5.953552 6.871118 5.403334 7.840304 4.497220 6.810608 7.810901 3.071209 2.479216 4.895865 5.883920 0.000000 6.040726 1.480995 8.533557 2.767394 7.738668 5.937145 7.670344 3.621941 8.210573 9.191061 7.443274 10.081546 6.889372 8.741020 9.863527 5.451265 4.881808 7.257495 7.932560 2.427198 0.000000 6.873744 8.644265 7.958373 6.876609 2.118617 5.574531 3.415645 6.731820 5.572861 1.109663 2.841361 2.173642 3.111742 3.047854 2.831906 4.324633 5.444095 4.695814 6.797150 7.287559 9.554938 0.000000 5.823917 8.330526 6.606450 6.862523 2.093215 4.613192 2.222109 6.213077 4.179689 1.099361 3.433847 2.205055 2.534635 3.875919 3.473777 3.971954 4.827536 3.483286 5.470189 7.027627 9.422368 1.792921 0.000000 6.220922 6.095129 8.266558 3.941768 2.113781 4.888812 3.992635 4.774049 6.230997 3.389095 1.108407 3.724375 2.667918 2.133818 3.204127 2.612418 3.945900 4.901580 7.078149 4.735806 6.672837 3.873462 4.149538 0.000000 6.627114 6.639186 8.570897 4.482972 2.141487 5.279591 4.162367 5.290580 6.460101 3.116589 1.113693 3.810810 2.911623 2.167835 3.294184 3.063540 4.412792 5.166433 7.373722 5.281349 7.204937 3.057731 4.000202 1.778897 0.000000 8.282324 10.229757 9.102096 8.403932 3.435140 7.010663 4.690990 8.297306 6.690092 2.169270 3.969267 1.106816 4.554347 3.338740 2.165698 5.847351 6.974835 5.986418 7.983733 8.858701 11.124410 2.436279 2.594248 4.782032 4.650437 0.000000 7.318300 9.179492 8.284851 7.454474 2.859537 6.069361 3.965810 7.278310 5.949452 2.185822 3.479878 1.108354 3.769600 3.103579 2.168741 4.952790 6.004236 5.169261 7.161893 7.846956 10.091877 3.087842 2.478410 3.937093 4.455827 1.775018 0.000000 8.609069 8.454571 10.448268 6.164347 3.473944 7.232909 5.807528 7.263919 8.210754 3.898677 2.215632 3.513532 4.657387 1.097054 2.138492 5.010652 6.399049 6.970509 9.234374 7.122916 8.833417 4.000977 4.964020 2.542970 2.543584 4.242194 4.073797 0.000000 9.314134 10.168693 10.655080 8.040712 3.952262 7.949715 5.983804 8.610721 8.275941 3.493427 3.525187 2.256583 5.280067 2.127249 1.097123 6.163603 7.490292 7.279694 9.470334 8.795365 10.770963 3.709492 4.396044 4.103135 4.204448 2.503856 2.760315 2.466628 0.000000 4.568068 4.196237 6.902227 2.267356 2.777768 3.361408 3.467345 2.775846 5.224385 4.246677 2.611669 5.147672 2.235986 4.062816 5.046586 1.087522 2.139702 3.869198 5.783385 2.803833 4.979016 4.653901 4.638840 2.105313 2.616315 6.164520 5.308111 4.508269 6.052979 0.000000 2.210246 2.352022 4.731659 3.255200 5.765013 2.413011 4.664363 1.028646 4.513990 6.970774 6.230666 8.085772 4.487844 7.689601 8.439082 3.380213 2.058966 3.822815 4.105615 2.091205 3.831734 7.461005 6.795579 5.748305 6.251443 9.015043 7.975784 8.249345 9.491897 3.777845 0.000000 6.482024 2.130296 9.008071 2.748269 7.687669 6.254218 7.820447 3.983028 8.536918 9.165339 7.271799 9.905994 6.946206 8.460737 9.588292 5.525606 5.122250 7.516629 8.347562 2.718332 1.102601 9.598890 9.462778 6.390711 7.132054 10.980554 9.858386 8.479277 10.434611 4.950544 4.325629 0.000000 6.452792 2.053458 8.811020 3.830268 8.725346 6.564683 8.478865 4.305100 8.773946 10.161532 8.500333 11.081885 7.801577 9.815079 10.916209 6.375341 5.651198 7.937443 8.345717 3.304867 1.098302 10.536653 10.330182 7.733528 8.269132 12.120759 11.058185 9.925491 11.833895 5.992908 4.273860 1.815391 0.000000 6.481096 2.130120 8.997797 2.760402 7.706169 6.258154 7.822771 3.983026 8.531239 9.145575 7.301505 10.078780 6.956002 8.588163 9.778948 5.533186 5.127599 7.516210 8.340110 2.723299 1.102656 9.388247 9.453532 6.616874 6.906800 11.094046 10.208156 8.612021 10.675193 4.949160 4.320690 1.800941 1.815286 0.000000 0.3324409 0.2098740 0.1300507 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9829 LenP2D= 31397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.49D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1037.81091945934 -1036.53802872060 1.272890738739 -1037.67855820155 -1.140529480951 -1038.21678494313 -0.538226741574 -1038.23956565566 -0.022780712532 -1038.33841753394 -0.098851878281 -1038.34208222173 -0.003664687790 -1038.34340379973 -0.001321577999 -1038.34354814733 -0.000144347602 -1038.34355796098 -0.000009813656 -1038.34350091607 0.000057044919 -1038.34350045193 0.000000464132 -1038.34350144021 -0.000000988278 -1038.34350154925 -0.000000109041 -1038.34350156707 -0.000000017822 -1038.34350157003 -0.000000002951 -1038.34350157023 -0.000000000200 -1038.34350157026 -0.000000000032 -1038.34350157029 -0.000000000028 -1038.34350157 19 1.035478258940e+03 -5.755273081855e+03 2.016689604231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907479. IVT= 189010 IEndB= 189010 NGot= 4160749568 MDV= 3769497998 LenX= 3769497998 LenY= 3769441861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.39799578e-01 -4.11943778e+00 8.27433118e-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 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 -0.069129444 -0.049212382 0.005883954 -0.019290956 0.020419113 0.011918785 -0.032731224 0.013409163 -0.001804856 0.028699237 -0.022699049 -0.014103460 0.008394494 -0.005616982 0.003163488 -0.005442717 -0.033445954 0.003929067 -0.009125868 0.025955515 0.001718148 -0.035106423 0.021474831 0.001814009 -0.010636868 0.030237285 -0.004558519 0.009859881 0.007319419 -0.005813754 0.001837975 -0.001362540 0.001658964 0.005431231 0.003085251 0.001113930 -0.038822783 -0.049194645 0.000190777 -0.000196681 -0.006954363 -0.001292189 0.005460090 0.005125083 0.002116937 0.076164968 0.022934088 -0.003843327 -0.000156077 -0.010071400 -0.000056757 0.079931298 -0.003177939 0.006276809 0.035977400 0.070914156 -0.010482199 -0.009748946 0.003146861 0.003610434 -0.005232137 -0.020254265 -0.005001510 0.002577662 -0.006928465 0.006048654 -0.008017884 0.001944547 -0.003402317 -0.007747362 0.000527615 -0.001002212 -0.003255245 -0.010825809 0.006574772 0.006369791 0.003803140 0.003303346 -0.001005425 0.007419148 -0.002952441 -0.001999201 -0.007826111 -0.002248247 0.007411298 -0.000637163 -0.003088819 -0.005116460 -0.003596961 -0.000804613 -0.009604149 -0.001812779 0.003688956 0.003661999 -0.003262408 -0.005365348 -0.004935556 0.003871123 0.002709254 0.005524082 -0.004707125 0.000100284 0.079931298 0.020018617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1038.40874040742 -1038.40880316137 -0.000062753949 -1038.40879359224 0.000009569125 -1038.40880390022 -0.000010307977 -1038.40883160362 -0.000027703395 -1038.40883155575 0.000000047867 -1038.40883178714 -0.000000231389 -1038.40883188887 -0.000000101730 -1038.40883193494 -0.000000046068 -1038.40883193567 -0.000000000731 -1038.40883193589 -0.000000000219 -1038.40883193594 -0.000000000055 -1038.40883193595 -0.000000000005 -1038.40883194 13 1.033812438356e+03 -5.680455539510e+03 1.980759616560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907479. IVT= 189010 IEndB= 189010 NGot= 4160749568 MDV= 3769497998 LenX= 3769497998 LenY= 3769441861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 -18.832694 -18.803439 -18.787257 -18.783928 -14.124983 -14.081663 -14.053014 -14.020179 -14.017145 -10.083968 -10.036683 -10.036469 -10.033304 -10.011219 -9.970848 -9.960825 -9.940254 -9.934039 -9.921759 -9.919165 -9.915713 -1.046331 -1.037175 -0.991865 -0.962515 -0.928232 -0.916272 -0.890383 -0.862202 -0.806277 -0.756878 -0.723876 -0.714225 -0.694252 -0.650259 -0.643984 -0.604901 -0.600105 -0.563516 -0.555720 -0.541026 -0.503527 -0.493115 -0.488983 -0.476966 -0.472876 -0.467238 -0.449610 -0.438500 -0.429896 -0.421513 -0.417016 -0.407601 -0.404208 -0.403080 -0.401350 -0.397742 -0.379319 -0.371675 -0.369841 -0.362574 -0.344248 -0.336877 -0.334544 -0.327288 -0.309287 -0.287954 -0.281062 -0.269767 -0.263377 -0.252888 -0.239160 -0.237063 -0.234154 -0.223970 -0.196034 -0.086161 -0.072986 -0.034758 -0.028322 -0.022149 0.013674 0.015294 0.028830 0.064187 0.067370 0.075355 0.079038 0.080667 0.094546 0.099865 0.105936 0.110039 0.116178 0.125646 0.133919 0.144046 0.147290 0.154236 0.156664 0.157305 0.166689 0.170861 0.176666 0.187573 0.193763 0.200343 0.204965 0.208328 0.214208 0.218304 0.229685 0.236230 0.245596 0.249120 0.258984 0.262326 0.264750 0.268025 0.277163 0.290583 0.291273 0.294149 0.304003 0.307664 0.312420 0.318528 0.321195 0.328775 0.337435 0.344556 0.358852 0.362724 0.372003 0.377850 0.379878 0.385820 0.390727 0.394822 0.406769 0.411744 0.431444 0.443937 0.447990 0.456682 0.480080 0.493213 0.502448 0.509058 0.531735 0.533751 0.542625 0.553862 0.570516 0.573235 0.588624 0.590010 0.610469 0.617007 0.640020 0.652395 0.668066 0.678423 0.679121 0.697303 0.714471 0.726358 0.732390 0.740665 0.744334 0.776739 0.789995 0.801886 0.803182 0.812757 0.820286 0.832671 0.847653 0.868331 0.881976 0.893855 0.905046 0.912243 0.926347 0.944751 0.966004 0.978325 0.990700 0.998382 1.026423 1.034518 1.054030 1.064969 1.077201 1.083464 1.103429 1.112237 1.119520 1.133614 1.182085 1.194407 1.204405 1.227188 1.308173 1.323311 1.355362 1.375224 1.383214 1.446393 1.468367 1.566272 1.613577 1.638100 1.669045 1.688962 22.293914 22.358527 22.404010 22.428636 22.436850 22.485498 22.531189 22.547266 22.567142 22.622829 22.689695 22.704420 31.404367 31.458739 31.494182 31.519174 31.565288 41.477850 41.481874 41.500875 41.509495 29.116264 29.119093 29.116670 29.117378 22.043279 22.043780 22.046039 22.045144 22.044727 15.958977 15.955376 15.955928 15.956108 15.957138 15.958518 15.957795 15.957958 15.952835 15.955915 15.957086 15.957076 2.333399 2.242542 2.729392 2.775583 1.947348 2.093384 2.116378 2.006839 2.295117 1.624056 1.890957 1.495405 1.713878 1.743369 1.813945 1.746896 1.513372 1.741370 1.679142 1.785967 1.807245 1.647751 1.806162 1.355940 1.578576 1.299838 1.341995 1.191428 1.778815 1.519193 1.583112 2.050136 1.776413 1.282085 1.923434 1.208110 1.515933 1.602448 1.835100 1.288083 1.302979 2.073944 1.469117 1.601289 1.342353 1.839275 2.288989 2.335150 2.400560 2.214426 1.925270 1.812183 1.525994 1.855089 2.066387 2.065053 2.062960 1.369229 2.357818 2.595796 2.419914 2.265555 2.791085 1.920017 1.802448 1.625590 1.512691 1.741428 1.609610 1.133509 2.075835 1.989454 1.493646 1.369132 1.877343 1.828741 1.544399 1.659301 1.124287 1.353777 1.730915 1.599001 1.511354 1.536293 1.646021 1.166943 1.546633 1.703997 1.236167 1.545755 2.244555 1.507435 1.257902 1.956793 1.201380 1.959699 1.454014 1.474704 1.477851 1.917465 1.441157 1.815903 1.520457 1.589150 1.713078 1.474138 1.896157 1.837788 2.188072 1.753015 2.295813 1.961060 1.699914 1.941344 2.036593 1.836510 1.829033 2.094127 2.163208 2.470154 1.766200 2.012012 2.504030 2.698903 2.420277 2.744707 2.234108 2.865606 2.255595 2.250219 2.335438 2.536369 2.524459 2.359009 2.911682 2.221385 2.163239 2.166789 2.712029 2.236320 2.619575 2.430265 2.410384 2.316334 2.558421 2.510719 2.479369 2.715077 2.404045 2.634884 2.565769 2.593803 2.588184 2.686529 2.788450 2.865936 2.901992 2.898621 2.693871 2.925421 2.711272 2.815608 2.997240 2.864736 2.779479 3.005635 2.842259 2.827070 2.509375 2.690183 2.718198 2.624659 2.745480 2.819515 2.685510 2.736795 2.762486 2.994695 2.814279 2.802450 2.930432 3.079900 2.747147 3.757307 3.422759 3.558790 3.195473 3.931577 3.727208 4.382146 5.026673 4.946538 5.183761 5.195533 57.400777 57.398774 57.404978 57.399299 57.399232 57.390977 57.401364 57.399780 57.406074 57.387828 57.388306 57.390959 80.071938 80.073562 80.069644 80.071324 80.071321 105.848423 105.845707 105.844974 105.843564 1.033812438356D+03 PT4835.600S Sat Jun 3 18:31:41 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 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 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0.83108 0.81560 0.71767 0.95412 0.95522 1.17356 0.08849 0.06352 0.40146 1.15923 0.83091 0.84255 0.69370 0.92340 0.98748 1.14403 0.08976 0.14622 0.38485 1.15959 0.83044 0.87465 0.73029 1.03977 1.00032 0.93530 0.15836 0.00057 0.30643 1.15905 0.83120 0.82230 0.72615 0.99602 0.97520 1.17892 0.18184 0.11155 0.45627 1.15961 0.83049 0.88096 0.69835 0.95684 1.01902 1.00321 -0.01497 0.17285 0.33277 1.17429 0.81423 0.73189 0.65077 0.82801 0.90257 0.91109 0.06389 0.18199 0.15665 1.17427 0.81424 0.73228 0.66453 0.92234 0.78221 0.95187 0.10158 0.07313 0.18909 1.17425 0.81425 0.72566 0.64153 0.89405 0.88325 0.90515 0.10230 0.11707 0.17554 1.17438 0.81416 0.77098 0.28046 0.87970 0.88218 0.79336 -0.01841 -0.06418 0.19749 1.17441 0.81418 0.75033 0.50569 0.86714 0.94351 0.78571 0.03537 0.10708 0.23236 1.17445 0.81419 0.75340 0.50392 0.91859 0.89407 0.76817 0.14852 -0.02183 0.22830 1.17416 0.81415 0.73581 0.56824 0.86292 0.96032 0.86147 0.00436 0.16059 0.27657 1.17432 0.81411 0.77239 0.18766 0.91865 0.81395 0.83841 -0.05419 -0.09164 0.17024 1.17436 0.81431 0.78587 0.24320 0.87199 0.85551 0.83518 0.16284 0.06215 0.18367 1.17472 0.81397 0.80266 0.32358 0.87169 0.77529 0.77823 0.11457 0.11457 0.16982 1.17450 0.81432 0.80097 0.13516 0.82484 0.86049 0.78720 0.06365 0.09495 0.15487 1.17437 0.81432 0.75284 0.67473 0.96862 0.67745 0.98183 0.19323 0.05481 0.19808 0.51246 0.26235 0.50629 0.19656 0.51017 0.24753 0.50895 0.25314 0.51016 0.27385 0.50786 0.25664 0.51323 0.26951 0.51477 0.25940 0.50282 0.19479 0.46923 0.14671 0.50980 0.24375 0.51215 0.24452 0.50987 0.24413 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 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 -0.318011 -0.286097 -0.121786 -0.264522 -0.159863 -0.202134 -0.035728 -0.438489 -0.039134 -0.415391 -0.405539 -0.433047 0.289889 -0.215761 -0.181783 -0.418590 0.456095 0.010921 0.060898 0.289038 -0.490291 0.225187 0.297153 0.242301 0.237904 0.215990 0.235493 0.217255 0.225824 0.302385 0.384056 0.246447 0.243330 0.245998 0.00000 1.22702402e+00 -3.17665171e+00 -1.76512220e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1188 -8.0742 -0.4486 8.6673 -102.8450 -134.9261 -120.8172 22.0152 1.6500 -1.7201 16.6844 -15.3967 -1.2878 22.0152 1.6500 -1.7201 46.4159 -118.7465 -29.5337 -4.3376 -96.8000 -23.6775 -12.0406 13.3860 -25.7598 -1.8227 -5604.1700 -3928.8425 -214.2734 364.3886 -15.2950 381.1347 -169.6080 18.5135 -151.6152 -1468.0871 -1081.9419 -643.1518 -23.3718 40.5814 -16.1008 0 -1038.4088319 4.131E-9 3.878E-5 12.4044627,-11.4470441,-0.9574187,16.3677478,1.2267334,-1.278841 C01 [X(C12H13N5O4)] 1.227024 -3.1766517 -0.1765122 @ -0.000173775 -0.000013377 -0.000016297 0.000009761 0.000011996 0.000016498 -0.000047393 0.000044882 0.000010551 -0.000055312 0.000028999 -0.000009887 -0.000003903 -0.000041153 0.000072413 0.000181369 -0.000081182 0.000086269 -0.000030944 0.000010794 0.000001815 0.000004559 0.000030480 -0.000062517 -0.000010217 0.000076137 0.000024248 -0.000007199 0.000046325 0.000049229 -0.000017188 0.000012342 -0.000025892 0.000019789 -0.000009439 -0.000026621 -0.000002272 0.000004281 -0.000068843 0.000004663 -0.000008481 -0.000006722 -0.000008059 0.000013279 -0.000001639 0.000064693 0.000023366 0.000009499 -0.000089494 -0.000044140 -0.000012791 0.000042562 -0.000048296 -0.000017809 0.000071070 0.000010769 -0.000018155 0.000041818 -0.000064274 0.000041211 -0.000011032 -0.000021238 -0.000010390 -0.000005244 -0.000008645 -0.000024196 -0.000002067 -0.000001325 -0.000017288 0.000000576 0.000001875 0.000012186 0.000012597 0.000004790 -0.000005010 -0.000008361 -0.000001000 0.000003200 -0.000005398 0.000000791 0.000006383 0.000001570 0.000007990 -0.000004358 -0.000000915 0.000003468 0.000003283 -0.000002341 0.000007666 -0.000003160 0.000016333 0.000013744 0.000001792 0.000002198 -0.000002045 0.000001780 0.000006986 -0.000008118 -0.000002282 0.000000568 -0.000001261 -0.000006500 278.1594999999998 AuxInfo=1/0/N:21,15,14,12,11,10,16,19,13,17,18,20,9,7,8,5,6,3,4,1,2/CRV:2.3,3.3,7.3,8.2,9.3,10.3,11.3,12.3,13.2,14.2,18.1,19.1,20.1/rA:34O1OO1O1NNN2NN2CCCC3C3C3C3C3C3C2C3CHHHHHHHHHHHHH/rB:;;;;s1;;;;s5;s5;s10;s5s7;s11;s12s14;s13;s6s8s16;s6s7s9;s3s9;s2s4s8;s2;s10;s10;s11;s11;s12;s12;s14;s15;s16;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000068875 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H13N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1594999999998 0 1 AuxInfo=1/0/N:21,15,14,12,11,10,16,19,13,17,18,20,9,7,8,5,6,3,4,1,2/CRV:2.3,3.3,7.3,8.2,9.3,10.3,11.3,12.3,13.2,14.2,18.1,19.1,20.1/rA:34O1OO1O1NNN2NN2CCCC3C3C3C3C3C3C2C3CHHHHHHHHHHHHH/rB:;;;;s1;;;;s5;s5;s10;s5s7;s11;s12s14;s13;s6s8s16;s6s7s9;s3s9;s2s4s8;s2;s10;s10;s11;s11;s12;s12;s14;s15;s16;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-561.inp" -scrdir="/scratch/" chk=000068875-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000068875 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000200 0.000053 0.027577 0.008289 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.991826e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1627.4746514038 236 556 236 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 278.1594999999998 AuxInfo=1/0/N:21,15,14,12,11,10,16,19,13,17,18,20,9,7,8,5,6,3,4,1,2/CRV:2.3,3.3,7.3,8.2,9.3,10.3,11.3,12.3,13.2,14.2,18.1,19.1,20.1/rA:34O1OO1O1NNN2NN2CCCC3C3C3C3C3C3C2C3CHHHHHHHHHHHHH/rB:;;;;s1;;;;s5;s5;s10;s5s7;s11;s12s14;s13;s6s8s16;s6s7s9;s3s9;s2s4s8;s2;s10;s10;s11;s11;s12;s12;s14;s15;s16;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.561966 0.000000 2.610891 7.055847 0.000000 5.021005 2.352952 7.621097 0.000000 5.495115 6.829775 7.058902 5.043745 0.000000 1.393097 4.532471 3.544396 4.307636 4.109169 0.000000 3.614311 6.432874 4.756779 5.388606 2.348642 2.397113 0.000000 2.697236 2.252622 5.307812 2.368636 4.959396 2.317767 4.214360 0.000000 2.513998 6.776287 2.428460 6.559503 4.764442 2.302534 2.417432 4.607024 0.000000 6.330935 8.231112 7.434909 6.513861 1.484367 5.014396 2.769140 6.255606 5.017015 0.000000 6.438950 6.790884 8.291246 4.676175 1.478114 5.055479 3.723880 5.288714 6.101113 2.533725 0.000000 7.510953 9.212332 8.569243 7.364706 2.494734 6.198448 3.996639 7.332201 6.162611 1.541306 2.996366 0.000000 4.119437 5.816454 5.808635 4.368849 1.378600 2.731406 1.382232 3.772234 3.641206 2.492799 2.485380 3.659107 0.000000 7.815980 8.184413 9.513044 5.997105 2.492945 6.427647 4.816356 6.749116 7.224372 2.822665 1.515083 2.507463 3.764624 0.000000 8.245478 9.193644 9.634447 7.114705 2.855335 6.874465 4.929828 7.568450 7.261115 2.509511 2.535540 1.515587 4.189426 1.356358 0.000000 3.689605 4.415184 5.891922 2.959897 2.457754 2.385018 2.468446 2.512344 4.139451 3.819793 2.887495 4.875232 1.439532 4.351141 5.098801 0.000000 2.435743 3.601786 4.872781 2.960491 3.708893 1.377464 2.832658 1.392680 3.599357 4.925009 4.287125 6.045068 2.435694 5.739016 6.422053 1.400920 0.000000 2.366901 5.891745 3.491053 5.349431 3.570194 1.410012 1.337103 3.645304 1.368829 4.104476 4.820053 5.304792 2.335979 6.030382 6.224383 2.782223 2.434423 0.000000 1.897422 6.455840 1.217033 6.706202 5.842622 2.467528 3.549938 4.490420 1.318161 6.255928 7.078260 7.410020 4.594283 8.298253 8.439378 4.745283 3.838206 2.274053 0.000000 4.077320 1.393195 6.683928 1.254554 5.453215 3.651364 5.243853 1.393531 5.953553 6.871117 5.403334 7.840304 4.497220 6.810607 7.810901 3.071208 2.479216 4.895864 5.883920 0.000000 6.040727 1.480996 8.533557 2.767395 7.738668 5.937146 7.670345 3.621941 8.210573 9.191062 7.443275 10.081546 6.889372 8.741021 9.863527 5.451266 4.881810 7.257496 7.932560 2.427198 0.000000 6.873744 8.644265 7.958373 6.876609 2.118618 5.574531 3.415645 6.731820 5.572861 1.109663 2.841361 2.173642 3.111742 3.047853 2.831905 4.324633 5.444095 4.695814 6.797151 7.287559 9.554939 0.000000 5.823917 8.330526 6.606450 6.862523 2.093215 4.613192 2.222110 6.213078 4.179690 1.099361 3.433847 2.205055 2.534635 3.875918 3.473776 3.971955 4.827535 3.483286 5.470189 7.027627 9.422369 1.792922 0.000000 6.220922 6.095129 8.266558 3.941768 2.113780 4.888812 3.992635 4.774049 6.230997 3.389094 1.108406 3.724375 2.667918 2.133818 3.204127 2.612419 3.945900 4.901580 7.078150 4.735806 6.672837 3.873462 4.149538 0.000000 6.627114 6.639185 8.570897 4.482972 2.141487 5.279591 4.162367 5.290579 6.460101 3.116589 1.113693 3.810810 2.911623 2.167835 3.294185 3.063540 4.412792 5.166433 7.373722 5.281348 7.204937 3.057731 4.000202 1.778896 0.000000 8.282324 10.229757 9.102096 8.403932 3.435141 7.010663 4.690990 8.297306 6.690092 2.169270 3.969267 1.106816 4.554347 3.338739 2.165697 5.847352 6.974835 5.986418 7.983734 8.858701 11.124411 2.436279 2.594248 4.782032 4.650437 0.000000 7.318300 9.179492 8.284851 7.454474 2.859538 6.069361 3.965810 7.278310 5.949452 2.185822 3.479879 1.108354 3.769600 3.103579 2.168740 4.952790 6.004236 5.169261 7.161893 7.846956 10.091878 3.087841 2.478410 3.937094 4.455828 1.775018 0.000000 8.609068 8.454570 10.448268 6.164346 3.473944 7.232909 5.807528 7.263918 8.210754 3.898676 2.215632 3.513532 4.657387 1.097054 2.138493 5.010652 6.399049 6.970509 9.234373 7.122915 8.833417 4.000976 4.964019 2.542969 2.543584 4.242194 4.073797 0.000000 9.314134 10.168693 10.655080 8.040712 3.952262 7.949715 5.983804 8.610721 8.275941 3.493427 3.525187 2.256582 5.280067 2.127249 1.097123 6.163603 7.490291 7.279694 9.470334 8.795365 10.770963 3.709491 4.396043 4.103135 4.204448 2.503855 2.760315 2.466628 0.000000 4.568068 4.196237 6.902226 2.267356 2.777767 3.361408 3.467345 2.775846 5.224384 4.246676 2.611668 5.147672 2.235986 4.062816 5.046585 1.087521 2.139702 3.869198 5.783385 2.803833 4.979018 4.653900 4.638839 2.105313 2.616314 6.164519 5.308111 4.508268 6.052979 0.000000 2.210246 2.352022 4.731659 3.255200 5.765013 2.413011 4.664362 1.028646 4.513991 6.970774 6.230665 8.085772 4.487844 7.689601 8.439082 3.380213 2.058967 3.822815 4.105616 2.091205 3.831735 7.461005 6.795579 5.748305 6.251442 9.015043 7.975784 8.249344 9.491897 3.777845 0.000000 6.482024 2.130296 9.008071 2.748269 7.687668 6.254218 7.820447 3.983028 8.536917 9.165338 7.271798 9.905993 6.946206 8.460737 9.588292 5.525605 5.122250 7.516629 8.347562 2.718332 1.102601 9.598890 9.462778 6.390711 7.132053 10.980554 9.858385 8.479276 10.434610 4.950544 4.325629 0.000000 6.452792 2.053458 8.811020 3.830268 8.725346 6.564683 8.478865 4.305100 8.773946 10.161531 8.500333 11.081885 7.801577 9.815080 10.916209 6.375341 5.651198 7.937443 8.345718 3.304867 1.098301 10.536653 10.330182 7.733528 8.269131 12.120759 11.058185 9.925491 11.833895 5.992908 4.273860 1.815391 0.000000 6.481097 2.130120 8.997797 2.760402 7.706169 6.258154 7.822772 3.983026 8.531239 9.145575 7.301505 10.078781 6.956002 8.588163 9.778948 5.533186 5.127600 7.516211 8.340111 2.723300 1.102656 9.388247 9.453532 6.616875 6.906800 11.094046 10.208156 8.612021 10.675193 4.949161 4.320690 1.800942 1.815286 0.000000 C12H13N5O4 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 0 278.1594999999998 AuxInfo=1/0/N:21,15,14,12,11,10,16,19,13,17,18,20,9,7,8,5,6,3,4,1,2/CRV:2.3,3.3,7.3,8.2,9.3,10.3,11.3,12.3,13.2,14.2,18.1,19.1,20.1/rA:34O1OO1O1NNN2NN2CCCC3C3C3C3C3C3C2C3CHHHHHHHHHHHHH/rB:;;;;s1;;;;s5;s5;s10;s5s7;s11;s12s14;s13;s6s8s16;s6s7s9;s3s9;s2s4s8;s2;s10;s10;s11;s11;s12;s12;s14;s15;s16;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3324409 0.2098740 0.1300507 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= 11628 NPrTT= 60511 LenC2= 9829 LenP2D= 31397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.49D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1037.96603371595 -1037.50276313689 0.463270579062 -1038.11864063569 -0.615877498807 -1037.85970374482 0.258936890869 -1038.38646628498 -0.526762540156 -1038.39574946902 -0.009283184042 -1038.40714061513 -0.011391146113 -1038.40873147920 -0.001590864068 -1038.40883823922 -0.000106760017 -1038.40885329123 -0.000015052009 -1038.40885905714 -0.000005765911 -1038.40886371468 -0.000004657541 -1038.40886368762 0.000000027064 -1038.40886401094 -0.000000323323 -1038.40886408069 -0.000000069747 -1038.40886411852 -0.000000037832 -1038.40886412148 -0.000000002961 -1038.40886412167 -0.000000000189 -1038.40886412171 -0.000000000037 -1038.40886412173 -0.000000000020 -1038.40886412 20 1.033812307512e+03 -5.680455525665e+03 1.980759702627e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728704. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 6.53D+02 1.18D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 4.73D+02 3.91D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.16D+00 8.84D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.29D-03 3.00D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 81 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.51D-07 5.26D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 20 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.75D-11 3.96D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 4.94D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 511 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.887 -18.680 241.019 2.276 -5.296 89.743 526.459 -71.984 469.522 13.691 -20.939 144.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3279.300S Sat Jun 3 18:46:09 2017 -18.83269 -18.80343 -18.78726 -18.78393 -14.12498 -14.08166 -14.05302 -14.02018 -14.01714 -10.08397 -10.03668 -10.03647 -10.03331 -10.01123 -9.97084 -9.96082 -9.94025 -9.93404 -9.92176 -9.91916 -9.91571 -1.04633 -1.03717 -0.99186 -0.96252 -0.92823 -0.91627 -0.89038 -0.86220 -0.80627 -0.75688 -0.72387 -0.71422 -0.69425 -0.65026 -0.64398 -0.60490 -0.60010 -0.56351 -0.55572 -0.54103 -0.50353 -0.49311 -0.48898 -0.47697 -0.47288 -0.46724 -0.44961 -0.43850 -0.42990 -0.42151 -0.41701 -0.40760 -0.40421 -0.40308 -0.40135 -0.39774 -0.37932 -0.37167 -0.36984 -0.36257 -0.34425 -0.33688 -0.33454 -0.32729 -0.30929 -0.28795 -0.28106 -0.26977 -0.26338 -0.25289 -0.23916 -0.23706 -0.23415 -0.22397 -0.19603 -0.08616 -0.07298 -0.03476 -0.02832 -0.02215 0.01367 0.01530 0.02883 0.06419 0.06738 0.07536 0.07904 0.08067 0.09455 0.09987 0.10594 0.11005 0.11618 0.12565 0.13392 0.14406 0.14729 0.15425 0.15666 0.15731 0.16670 0.17086 0.17667 0.18758 0.19377 0.20035 0.20498 0.20834 0.21423 0.21832 0.22970 0.23625 0.24562 0.24913 0.25904 0.26233 0.26473 0.26808 0.27719 0.29059 0.29128 0.29414 0.30400 0.30767 0.31244 0.31855 0.32124 0.32877 0.33745 0.34457 0.35886 0.36273 0.37203 0.37784 0.37991 0.38587 0.39076 0.39483 0.40678 0.41174 0.43146 0.44394 0.44799 0.45668 0.48010 0.49322 0.50244 0.50905 0.53173 0.53376 0.54262 0.55386 0.57053 0.57323 0.58862 0.59001 0.61045 0.61698 0.64001 0.65238 0.66807 0.67842 0.67912 0.69730 0.71448 0.72635 0.73238 0.74065 0.74432 0.77675 0.78999 0.80189 0.80317 0.81273 0.82031 0.83267 0.84765 0.86834 0.88198 0.89387 0.90502 0.91224 0.92635 0.94477 0.96598 0.97834 0.99070 0.99841 1.02642 1.03453 1.05404 1.06499 1.07722 1.08348 1.10343 1.11223 1.11952 1.13362 1.18208 1.19442 1.20440 1.22719 1.30816 1.32334 1.35535 1.37525 1.38323 1.44642 1.46839 1.56627 1.61356 1.63809 1.66904 1.68896 22.29391 22.35853 22.40401 22.42863 22.43685 22.48550 22.53119 22.54727 22.56715 22.62283 22.68969 22.70442 31.40437 31.45874 31.49418 31.51918 31.56529 41.47785 41.48187 41.50087 41.50950 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 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 -0.318009 -0.286101 -0.121772 -0.264510 -0.160047 -0.202347 -0.035915 -0.438479 -0.039190 -0.415262 -0.405247 -0.432932 0.289874 -0.215819 -0.181849 -0.418585 0.456217 0.011206 0.060889 0.288991 -0.490247 0.225180 0.297119 0.242256 0.237884 0.215974 0.235463 0.217243 0.225829 0.302378 0.384065 0.246428 0.243326 0.245989 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 -0.318009 -0.286101 -0.121772 -0.264510 -0.160047 -0.202347 -0.035915 -0.054414 -0.039190 0.107037 0.074893 0.018505 0.289874 0.001424 0.043980 -0.116207 0.456217 0.011206 0.060889 0.288991 0.245495 0.00000 9.15611881e-01 -3.28313949e+00 1.01646259e-01 2.71887155e+02 -1.86801793e+01 2.41018654e+02 2.27596239e+00 -5.29643399e+00 8.97425480e+01 -5.6280 -1.5509 -0.0008 -0.0006 -0.0004 6.1424 37.3781 41.4153 62.2494 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.3598 41.3835 62.2477 68.1349 71.2122 82.0109 97.5923 110.0250 127.3869 158.2490 166.5885 180.8431 224.1027 237.1447 258.1552 267.6703 277.8585 302.3206 330.7401 337.2789 383.2217 396.3425 455.0485 506.8645 517.8817 544.8395 580.6400 610.1699 614.4908 620.4546 654.3194 669.1468 674.4061 693.0691 714.3033 715.1005 757.3640 764.1400 767.0777 826.7915 827.5061 892.7466 912.3789 944.2214 966.1576 970.6306 981.2527 992.0880 1005.6914 1053.9731 1067.1836 1069.4727 1120.5893 1127.8487 1142.2673 1152.3815 1166.5228 1182.3672 1197.2203 1223.7241 1245.1521 1252.0939 1276.8365 1316.4039 1333.9205 1335.0012 1350.9719 1372.0400 1382.0438 1423.3235 1450.0250 1454.3741 1454.8005 1466.3816 1470.2064 1477.2049 1495.3415 1548.3477 1567.3400 1624.3204 1660.7047 1685.4033 1945.4371 2921.3587 2968.8014 2982.8603 2994.5826 3008.5961 3037.6882 3106.7006 3112.1370 3116.6770 3146.6798 3156.5218 3225.9505 3466.5462 4.6120 3.5555 2.2899 4.6758 4.2366 1.8308 6.4448 6.8655 5.3728 4.4987 2.9427 3.7023 5.6301 5.6154 6.1884 7.1147 4.1674 5.5956 7.7108 5.3879 4.3565 2.4540 8.2742 3.4985 8.9779 7.6139 8.9475 7.5790 7.0146 7.4815 6.7280 1.3112 5.2447 4.8689 6.2323 6.0854 1.3499 4.2903 2.4023 5.5398 1.5269 4.2281 4.5790 2.5316 1.9011 1.5328 7.9953 1.7532 3.0680 2.0891 5.0072 1.9651 1.2546 2.2669 3.4730 1.4861 2.7135 1.4681 2.3326 1.2736 1.2767 2.0768 2.5891 2.8197 1.6681 1.5205 2.2442 1.7775 1.5449 1.2927 2.5771 1.1123 1.0489 1.1004 1.1046 1.1930 4.0876 5.5780 4.5843 6.8088 9.6687 6.4827 12.7946 1.0673 1.0705 1.0614 1.0910 1.0298 1.0986 1.0936 1.1052 1.0850 1.1001 1.1047 1.0923 1.0765 0.0038 0.0036 0.0052 0.0128 0.0127 0.0073 0.0362 0.0490 0.0514 0.0664 0.0481 0.0713 0.1666 0.1861 0.2430 0.3003 0.1896 0.3013 0.4970 0.3611 0.3770 0.2271 1.0095 0.5296 1.4187 1.3317 1.7773 1.6625 1.5606 1.6969 1.6971 0.3459 1.4054 1.3779 1.8735 1.8335 0.4562 1.4760 0.8328 2.2312 0.6160 1.9854 2.2458 1.3298 1.0455 0.8508 4.5357 1.0167 1.8282 1.3673 3.3599 1.3242 0.9282 1.6989 2.6699 1.1628 2.1755 1.2092 1.9699 1.1237 1.1663 1.9183 2.4869 2.8789 1.7488 1.5966 2.4132 1.9715 1.7386 1.5429 3.1925 1.3862 1.3080 1.3941 1.4067 1.5338 5.3852 7.8789 6.6351 10.5843 15.7110 10.8497 28.5307 5.3668 5.5590 5.5642 5.7644 5.4921 5.9729 6.2189 6.3069 6.2094 6.4180 6.4849 6.6974 7.6221 0.0131 0.2951 1.6124 1.6280 0.3382 3.1379 1.4918 12.7294 3.9559 25.8128 5.7762 13.1750 17.5886 60.2330 6.4600 0.3204 17.2197 9.4853 4.1692 4.5307 19.4961 10.0133 43.8387 1.2965 10.1574 6.7619 0.9819 5.6379 22.3003 7.3462 3.3352 51.1294 6.9530 0.2368 5.9683 1.4535 113.2095 6.9030 13.5707 19.5837 44.3242 13.6900 2.9050 19.0994 33.7370 12.8340 103.0174 7.5997 17.2582 11.4180 11.6330 3.5957 0.3827 94.0162 252.8882 38.5773 24.4275 73.5236 240.1915 14.2078 97.2415 125.9594 54.4146 17.8572 45.3160 23.2097 80.9567 18.8536 13.8286 26.4477 179.8699 36.6714 16.0834 5.7375 30.0625 111.2095 490.4441 80.7879 969.0135 684.0453 425.3482 0.5432 971.4607 40.4633 45.1026 31.1800 13.3268 37.8305 40.0002 4.5593 24.0118 6.6032 51.4327 12.5746 9.5591 93.6282 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 -0.02 0.01 0.06 0.00 -0.01 0.08 -0.05 0.01 0.16 0.02 0.01 -0.10 0.00 0.02 -0.15 -0.01 0.01 -0.03 -0.01 0.02 -0.11 0.00 0.00 -0.03 -0.03 0.02 0.00 -0.01 0.03 -0.10 -0.03 0.02 -0.07 0.10 -0.08 0.07 0.00 0.02 -0.14 0.01 -0.04 0.17 0.09 -0.08 0.25 0.00 0.02 -0.14 0.00 0.01 -0.07 -0.02 0.02 -0.06 -0.03 0.01 0.08 0.01 0.00 -0.02 0.01 -0.01 0.11 -0.13 0.13 -0.04 0.01 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