Gaussian 09 GINC-KIMIK2027 CBGUSER 000004484 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 321.0927609999998 0 1 AuxInfo=1/0/N:21,20,17,16,19,14,18,12,13,15,22,11,3,4,9,10,6,7,5,2,8,1/CRV:1.3,2.3,3.3,5.3,11.3,16.1,18.1,22.4/rA:36P4OOOOOO1OOO1NCCCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;s3;s4s12;s2s12;s2s11s13;s5s14;s11;s8s11;s17;s18;s19s20;s9s10s19;s12;s13;s14;s15;s16;s16;s3;s4;s17;s18;s20;s21;s6;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5864.inp" -scrdir="/scratch/" chk=000004484.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000004484 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 31 16 16 16 16 16 16 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 3 4 4 5 6 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 5 6 7 8 14 15 12 29 13 30 16 35 18 22 36 22 15 17 18 13 14 23 15 24 16 25 26 27 28 19 31 20 32 21 22 21 33 34 1.6585 1.6466 1.4581 1.6285 1.4573 1.4329 1.4231 0.9994 1.4265 0.9833 1.4355 1.0006 1.4735 1.3906 0.9927 1.2097 1.4851 1.3895 1.4812 1.5538 1.547 1.1117 1.5552 1.1117 1.5316 1.1213 1.1208 1.1123 1.1122 1.3754 1.1029 1.4922 1.1234 1.4518 1.459 1.3466 1.09 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 14 12 13 1 1 1 22 15 15 17 3 3 3 13 13 14 4 4 4 12 12 15 2 2 2 12 12 16 2 2 2 11 11 13 5 5 5 14 14 27 11 11 19 8 8 8 11 11 20 17 17 21 18 18 21 19 19 20 9 9 10 1 1 1 1 1 1 2 3 4 5 6 8 9 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 7 8 7 8 8 15 29 30 16 35 18 36 17 18 18 13 14 23 14 23 23 12 15 24 15 24 24 12 16 25 16 25 25 11 13 26 13 26 26 14 27 28 27 28 28 19 31 31 11 20 32 20 32 32 21 22 22 21 33 33 20 34 34 10 19 19 102.7654 109.0673 106.7789 120.8394 95.0119 120.1982 111.9583 111.9017 110.4603 118.6443 115.7255 120.903 111.9791 118.5328 120.4699 119.8703 103.0724 116.6359 108.0923 104.8691 112.454 111.4721 110.1844 104.5018 110.7799 105.1616 111.574 114.2791 107.6932 107.6562 102.8155 119.3583 109.4938 108.5517 109.6432 107.6141 104.9192 111.4964 110.6973 112.1934 112.499 112.1325 102.3745 110.0228 110.7229 108.8184 121.1084 117.7892 120.9913 102.517 105.9918 109.596 113.0531 110.0272 114.8057 120.0331 121.7742 118.1845 121.952 115.2745 122.6488 119.9236 117.3673 122.6975 118.4656 111.1375 130.3963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 6 7 8 5 7 8 5 6 7 15 15 15 14 14 14 29 29 29 30 30 30 1 1 1 1 1 1 36 36 17 17 17 18 18 18 15 15 18 18 15 15 15 17 17 17 3 3 3 14 14 14 23 23 23 3 3 3 13 13 13 23 23 23 4 4 4 12 12 12 24 24 24 2 2 2 12 12 12 25 25 25 11 11 31 31 8 8 11 11 32 32 17 17 22 22 17 17 21 21 18 18 33 33 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 5 5 5 6 6 6 8 8 8 14 14 14 15 15 15 12 12 12 13 13 13 16 16 16 18 18 18 22 22 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 16 16 16 35 35 35 18 18 18 12 16 25 11 13 26 13 14 23 12 15 24 14 27 28 11 20 32 10 19 2 13 26 2 13 26 19 31 19 31 8 20 32 8 20 32 4 15 24 4 15 24 4 15 24 2 16 25 2 16 25 2 16 25 2 11 26 2 11 26 2 11 26 5 27 28 5 27 28 5 27 28 21 22 21 22 21 33 21 33 21 33 20 34 20 34 9 10 9 10 19 34 19 34 -44.5449 -173.9239 54.7706 123.0208 -115.285 14.5391 72.1512 177.1093 -52.6168 -3.781 -133.6917 111.8001 114.5238 -6.9123 -126.5644 -159.2277 -44.9491 81.5396 90.433 -157.0529 -33.5203 -98.3326 26.316 142.787 -142.1966 99.0598 -25.3627 0.4792 -179.7605 104.9784 -135.9503 -10.304 -62.8726 56.1987 -178.155 175.333 -0.8704 -16.7412 167.0554 77.9833 -168.3648 -38.5415 -89.7056 23.9462 153.7696 -141.6791 106.2327 -18.1868 95.7841 -16.3041 -140.7236 -25.5162 -137.6044 97.9762 -100.5422 22.4635 148.3631 12.7215 135.7272 -98.3732 134.6648 -102.3295 23.5701 -101.471 138.2571 13.4429 14.5907 -105.6812 129.5047 137.2851 17.0132 -107.801 92.9953 -32.8051 -153.1323 -30.0285 -155.8289 83.8438 -156.3732 77.8264 -42.5009 1.5912 -177.3499 177.6729 -1.2683 93.4486 -82.5913 -18.0811 165.8789 -145.4331 38.5269 4.6735 -174.1211 -176.3478 4.8577 -1.0921 178.6312 179.9479 -0.3289 4.5199 -176.7522 -179.7336 -1.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 69138 LenC2= 11954 LenP2D= 38146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.31D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00379 0.00540 0.00823 0.00888 0.01154 0.01313 0.01342 0.01508 0.01671 0.01752 0.01815 0.01841 0.01967 0.02028 0.02150 0.02242 0.02301 0.03113 0.03656 0.03754 0.04433 0.04739 0.05000 0.05366 0.05902 0.06131 0.06319 0.06428 0.06691 0.06913 0.07261 0.07706 0.08150 0.08345 0.09205 0.10119 0.10951 0.11264 0.11354 0.12260 0.13023 0.13698 0.14735 0.15080 0.15745 0.15912 0.15984 0.15995 0.16055 0.16191 0.16698 0.17763 0.18637 0.19464 0.20524 0.21348 0.21959 0.22648 0.23406 0.24256 0.24993 0.25051 0.25325 0.26927 0.28194 0.29420 0.30624 0.31332 0.31504 0.31591 0.31946 0.32347 0.32407 0.32440 0.32478 0.32857 0.33410 0.34299 0.34325 0.34811 0.35057 0.36896 0.37208 0.37769 0.38393 0.39342 0.40349 0.41036 0.42896 0.45114 0.45881 0.46227 0.47387 0.48646 0.48796 0.49235 0.50852 0.52121 0.54207 0.75667 0.99276 RFO step: Lambda=-3.95982484D-07. 1 2 3 0.00153844 0.00000205 0.00000000 0.00000191 0.00000102 0.00000102 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.39845 3.24575 2.97172 3.25423 2.83235 2.79211 2.75938 1.90812 2.77430 1.87044 2.80286 1.90741 2.98817 2.66596 1.87813 2.37295 2.77715 2.62233 2.74535 2.94251 2.93666 2.08979 2.93777 2.08907 2.90270 2.09020 2.08430 2.08433 2.08450 2.61923 2.06499 2.81047 2.08155 2.74272 2.78156 2.59181 2.06376 2.06778 1.78971 1.96973 1.80924 1.98881 1.86358 2.01991 1.94286 1.91172 1.91470 2.08350 1.92500 2.27029 1.89385 2.07309 2.09995 2.10922 1.92518 2.01262 1.87467 1.80738 1.91638 1.92666 1.94903 1.81520 1.95749 1.85477 1.92015 1.96286 1.84567 1.86940 1.87980 2.00899 1.92086 1.93215 1.92987 1.84384 1.89557 2.02254 1.88140 1.88725 1.89888 1.92488 1.84886 1.94504 1.93107 1.91273 2.11316 2.04888 2.12025 1.94007 1.77307 1.84654 1.96708 1.92486 2.00282 2.07001 2.12225 2.08879 2.10825 2.04023 2.13113 2.09974 2.06013 2.12316 2.12216 1.96760 2.19342 0.09316 -2.05414 2.03047 1.02741 -3.12136 -0.86889 -0.32509 1.55743 -2.49136 -0.26441 -2.41526 1.78898 2.16850 -0.03251 -2.05366 -1.99024 0.04897 2.20483 1.28093 -3.00921 -0.88365 -1.58284 0.55547 2.62384 -1.46442 2.72220 0.62522 0.00701 -3.13900 2.04401 -2.14216 -0.02566 -1.05185 1.04516 -3.12152 2.90945 -0.18705 -0.27812 2.90856 1.60070 -2.70513 -0.44170 -1.49421 0.48315 2.74658 -2.61954 1.69524 -0.43410 1.50065 -0.46776 -2.59709 -0.55684 -2.52525 1.62860 -1.66023 0.39951 2.59730 0.44448 2.50423 -1.58117 2.49480 -1.72864 0.46915 -1.74228 2.39790 0.28454 0.31697 -1.82603 2.34379 2.41891 0.27591 -1.83745 1.03041 -1.09568 3.05467 -1.01596 3.14113 1.00830 3.07525 0.94916 -1.18368 -0.04925 -3.12045 3.04540 -0.02580 1.68064 -1.37213 -0.39676 2.83365 -2.61957 0.61084 0.13246 -2.99060 -3.07814 0.08198 -0.07644 3.06052 3.13628 -0.00993 0.10644 -3.05437 -3.12868 -0.00630 0.00014 0.00012 0.00004 -0.00007 0.00000 0.00008 0.00001 -0.00010 -0.00003 0.00000 0.00000 -0.00008 -0.00007 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00011 -0.00003 0.00002 0.00001 0.00002 0.00000 0.00013 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00008 0.00001 -0.00004 -0.00006 0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00005 0.00005 0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00003 0.00001 0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00005 -0.00002 0.00001 0.00006 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00005 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00007 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00018 0.00014 -0.00003 -0.00027 -0.00014 0.00019 -0.00002 0.00000 0.00007 -0.00001 0.00007 0.00018 -0.00020 -0.00004 0.00000 -0.00002 -0.00019 -0.00001 -0.00003 -0.00016 0.00000 0.00005 0.00001 -0.00001 -0.00006 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00007 -0.00006 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00028 -0.00012 0.00042 -0.00002 -0.00064 0.00012 -0.00009 0.00016 -0.00006 -0.00003 -0.00048 0.00045 0.00006 0.00003 -0.00015 0.00008 -0.00037 0.00003 0.00025 -0.00014 0.00022 0.00000 -0.00010 -0.00014 0.00002 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-0.00017 0.00012 0.00026 0.00007 -0.00022 -0.00015 0.00058 0.00005 -0.00021 0.00000 0.00002 -0.00006 0.00012 -0.00073 0.00000 0.00000 0.00003 -0.00046 0.00004 0.00032 -0.00028 -0.00005 0.00011 0.00019 -0.00001 0.00025 0.00000 0.00001 -0.00003 0.00005 -0.00003 0.00002 0.00001 -0.00001 0.00005 -0.00006 -0.00004 0.00002 0.00000 0.00042 -0.00005 0.00045 -0.00023 0.00000 -0.00044 -0.00010 0.00020 -0.00002 -0.00032 -0.00014 0.00062 -0.00004 -0.00001 -0.00013 0.00013 -0.00094 0.00013 0.00040 -0.00012 0.00068 -0.00015 0.00013 -0.00021 -0.00003 -0.00001 0.00027 -0.00018 -0.00010 0.00009 0.00004 0.00027 -0.00026 -0.00004 -0.00043 -0.00028 -0.00017 0.00047 0.00042 -0.00007 0.00007 0.00015 -0.00017 0.00004 -0.00002 -0.00006 0.00002 0.00003 -0.00005 -0.00016 0.00034 0.00042 -0.00016 -0.00030 -0.00007 0.00001 -0.00005 0.00005 0.00024 -0.00009 -0.00014 0.00000 0.00004 -0.00004 -0.00004 0.00004 0.00000 -0.00192 -0.00189 -0.00162 0.00090 0.00099 0.00024 0.00140 0.00204 0.00140 -0.00099 -0.00130 -0.00132 0.00055 0.00041 0.00071 -0.00427 -0.00501 -0.00480 -0.00363 -0.00371 -0.00407 0.00120 0.00139 0.00129 -0.00169 -0.00163 -0.00188 0.00005 -0.00019 0.00117 0.00081 0.00136 0.00155 0.00120 0.00174 0.00032 0.00047 -0.00007 0.00007 -0.00114 -0.00090 -0.00138 -0.00074 -0.00051 -0.00098 -0.00159 -0.00140 -0.00133 -0.00117 -0.00098 -0.00091 -0.00125 -0.00106 -0.00100 0.00237 0.00257 0.00251 0.00120 0.00140 0.00133 0.00186 0.00207 0.00200 0.00032 0.00077 -0.00004 0.00036 0.00082 0.00000 0.00058 0.00103 0.00022 -0.00030 -0.00056 -0.00048 -0.00040 -0.00066 -0.00058 -0.00022 -0.00048 -0.00040 0.00050 0.00036 0.00035 0.00021 0.00055 0.00043 0.00060 0.00048 0.00122 0.00110 -0.00038 -0.00026 -0.00024 -0.00012 0.00028 0.00002 0.00013 -0.00012 -0.00014 -0.00026 -0.00001 -0.00014 3.39857 3.24601 2.97179 3.25401 2.83220 2.79268 2.75943 1.90791 2.77429 1.87046 2.80281 1.90752 2.98744 2.66596 1.87813 2.37298 2.77669 2.62237 2.74568 2.94223 2.93661 2.08990 2.93796 2.08906 2.90296 2.09020 2.08431 2.08430 2.08455 2.61920 2.06501 2.81048 2.08154 2.74277 2.78150 2.59177 2.06377 2.06777 1.79014 1.96967 1.80969 1.98859 1.86359 2.01947 1.94275 1.91193 1.91468 2.08318 1.92486 2.27092 1.89381 2.07308 2.09982 2.10935 1.92424 2.01275 1.87507 1.80726 1.91706 1.92652 1.94916 1.81499 1.95746 1.85475 1.92042 1.96268 1.84557 1.86949 1.87984 2.00926 1.92060 1.93210 1.92944 1.84357 1.89540 2.02301 1.88182 1.88718 1.89895 1.92504 1.84868 1.94508 1.93104 1.91266 2.11318 2.04890 2.12019 1.93991 1.77341 1.84696 1.96693 1.92456 2.00276 2.07002 2.12219 2.08885 2.10850 2.04014 2.13099 2.09974 2.06017 2.12312 2.12211 1.96764 2.19342 0.09123 -2.05604 2.02885 1.02831 -3.12036 -0.86865 -0.32370 1.55947 -2.48996 -0.26540 -2.41657 1.78766 2.16904 -0.03210 -2.05295 -1.99450 0.04397 2.20003 1.27730 -3.01291 -0.88771 -1.58164 0.55686 2.62513 -1.46611 2.72056 0.62334 0.00706 -3.13918 2.04518 -2.14135 -0.02430 -1.05030 1.04636 -3.11978 2.90977 -0.18658 -0.27819 2.90864 1.59956 -2.70603 -0.44308 -1.49495 0.48264 2.74560 -2.62113 1.69384 -0.43543 1.49948 -0.46874 -2.59800 -0.55809 -2.52631 1.62761 -1.65786 0.40208 2.59981 0.44568 2.50563 -1.57983 2.49666 -1.72658 0.47115 -1.74196 2.39868 0.28450 0.31733 -1.82522 2.34379 2.41949 0.27694 -1.83723 1.03011 -1.09624 3.05419 -1.01636 3.14047 1.00771 3.07503 0.94868 -1.18408 -0.04874 -3.12009 3.04575 -0.02560 1.68118 -1.37170 -0.39616 2.83413 -2.61835 0.61195 0.13208 -2.99086 -3.07839 0.08186 -0.07617 3.06055 3.13641 -0.01006 0.10630 -3.05463 -3.12869 -0.00644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000030 0.007889 0.001539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.724029e-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 1 1 1 1 2 2 3 3 4 4 5 6 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 5 6 7 8 14 15 12 29 13 30 16 35 18 22 36 22 15 17 18 13 14 23 15 24 16 25 26 27 28 19 31 20 32 21 22 21 33 34 1.7984 1.7176 1.5726 1.7221 1.4988 1.4775 1.4602 1.0097 1.4681 0.9898 1.4832 1.0094 1.5813 1.4108 0.9939 1.2557 1.4696 1.3877 1.4528 1.5571 1.554 1.1059 1.5546 1.1055 1.536 1.1061 1.103 1.103 1.1031 1.386 1.0927 1.4872 1.1015 1.4514 1.4719 1.3715 1.0921 1.0942 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 5 5 5 6 6 7 14 12 13 1 1 1 22 15 15 17 3 3 3 13 13 14 4 4 4 12 12 15 2 2 2 12 12 16 2 2 2 11 11 13 5 5 5 14 14 27 11 11 19 8 8 8 11 11 20 17 17 21 18 18 21 19 19 20 9 9 10 1 1 1 1 1 1 2 3 4 5 6 8 9 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 7 8 7 8 8 15 29 30 16 35 18 36 17 18 18 13 14 23 14 23 23 12 15 24 15 24 24 12 16 25 16 25 25 11 13 26 13 26 26 14 27 28 27 28 28 19 31 31 11 20 32 20 32 32 21 22 22 21 33 33 20 34 34 10 19 19 102.5431 112.8571 103.6617 113.9507 106.7753 115.7324 111.3174 109.5336 109.704 119.3759 110.2945 130.0782 108.5097 118.7795 120.3184 120.8493 110.3046 115.3144 107.4109 103.5551 109.8002 110.3896 111.6714 104.0033 112.1561 106.2702 110.0168 112.4633 105.7489 107.1087 107.7044 115.1068 110.0574 110.7039 110.5731 105.6445 108.608 115.8828 107.796 108.1313 108.7979 110.2877 105.9318 111.4428 110.6419 109.5911 121.0749 117.392 121.4812 111.1577 101.5894 105.799 112.7056 110.2861 114.7534 118.6029 121.5959 119.679 120.794 116.8966 122.1049 120.3064 118.0368 121.648 121.5906 112.7351 125.6737 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 6 7 8 5 7 8 5 6 7 15 15 15 14 14 14 29 29 29 30 30 30 1 1 1 1 1 1 36 36 17 17 17 18 18 18 15 15 18 18 15 15 15 17 17 17 3 3 3 14 14 14 23 23 23 3 3 3 13 13 13 23 23 23 4 4 4 12 12 12 24 24 24 2 2 2 12 12 12 25 25 25 11 11 31 31 8 8 11 11 32 32 17 17 22 22 17 17 21 21 18 18 33 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 5 5 5 6 6 6 8 8 8 14 14 14 15 15 15 12 12 12 13 13 13 16 16 16 18 18 18 22 22 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 16 16 16 35 35 35 18 18 18 12 16 25 11 13 26 13 14 23 12 15 24 14 27 28 11 20 32 10 19 2 13 26 2 13 26 19 31 19 31 8 20 32 8 20 32 4 15 24 4 15 24 4 15 24 2 16 25 2 16 25 2 16 25 2 11 26 2 11 26 2 11 26 5 27 28 5 27 28 5 27 28 21 22 21 22 21 33 21 33 21 33 20 34 20 34 9 10 9 10 19 34 19 5.3376 -117.6938 116.3373 58.8664 -178.8406 -49.7836 -18.6264 89.2342 -142.7444 -15.1494 -138.3843 102.5011 124.2458 -1.8628 -117.666 -114.0322 2.8059 126.3272 73.3921 -172.4149 -50.6293 -90.6901 31.8263 150.3347 -83.9052 155.9703 35.8223 0.4016 -179.8512 117.1132 -122.7366 -1.4701 -60.2668 59.8834 -178.85 166.6994 -10.7171 -15.9351 166.6485 91.7131 -154.9926 -25.3074 -85.612 27.6823 157.3675 -150.0884 97.1299 -24.872 85.9812 -26.8005 -148.8024 -31.9043 -144.686 93.3122 -95.1243 22.8902 148.8145 25.4671 143.4816 -90.5941 142.9415 -99.0439 26.8803 -99.8253 137.3898 16.3029 18.1608 -104.6241 134.289 138.5934 15.8085 -105.2784 59.0383 -62.7781 175.0197 -58.2103 179.9734 57.7711 176.199 54.3826 -67.8196 -2.8216 -178.7885 174.4885 -1.4783 96.2934 -78.6175 -22.7328 162.3563 -150.0904 34.9987 7.5893 -171.3487 -176.3646 4.6974 -4.3798 175.3551 179.6959 -0.5692 6.0986 -175.0024 -179.2601 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.0927609999998 AuxInfo=1/0/N:21,20,17,16,19,14,18,12,13,15,22,11,3,4,9,10,6,7,5,2,8,1/CRV:1.3,2.3,3.3,5.3,11.3,16.1,18.1,22.4/rA:36P4OOOOOO1OOO1NCCCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;s3;s4s12;s2s12;s2s11s13;s5s14;s11;s8s11;s17;s18;s19s20;s9s10s19;s12;s13;s14;s15;s16;s16;s3;s4;s17;s18;s20;s21;s6;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.653639 0.000000 3.489899 3.331344 0.000000 5.975530 3.166462 3.497635 0.000000 1.658484 3.200821 2.516678 5.203183 0.000000 1.646592 4.005555 4.838122 6.867267 2.582372 0.000000 1.458143 4.962406 3.936822 6.875071 2.541016 2.701680 0.000000 1.628455 2.846046 3.585287 5.176134 2.638512 2.414879 2.677085 0.000000 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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1.03077 0.10975 1.83042 1.83223 1.83334 0.16547 0.16490 0.16428 0.56970 0.58834 0.60349 0.26210 0.25410 0.16211 1.13234 0.85934 0.94445 0.90098 0.95195 1.32855 1.15822 0.13750 0.45423 0.35813 1.13225 0.85955 0.93555 0.91432 1.13456 1.17425 1.16508 0.35270 0.37121 0.42471 1.13228 0.85950 0.94072 0.91148 1.33594 0.99959 1.12972 0.53030 0.25396 0.35152 1.13226 0.85950 0.92295 0.94394 1.24470 1.06258 1.16195 0.47270 0.32840 0.41655 1.13223 0.85962 0.92684 0.94565 1.14493 1.29220 1.04895 0.44549 0.54516 0.35087 1.13253 0.85911 0.96179 0.97919 1.18544 1.13701 1.08439 0.44899 0.41060 0.37174 1.13236 0.85931 0.93297 0.94295 1.05890 1.24909 1.14612 0.30461 0.48451 0.41796 1.13228 0.85949 0.94481 0.88170 1.08471 1.20944 1.17790 0.31594 0.44461 0.41849 1.13243 0.85924 0.97067 0.83697 1.17898 1.10000 1.13697 0.33682 0.28814 0.39589 1.15921 0.83103 0.82295 0.70092 0.99326 0.97900 1.09945 0.07690 0.13281 0.30865 1.17442 0.81403 0.74729 0.55732 0.89476 0.85908 0.81067 0.12984 0.13549 0.03744 1.17443 0.81398 0.74769 0.58007 0.87067 0.74366 0.94456 0.06708 0.00596 0.23454 1.17443 0.81399 0.74724 0.54681 0.74559 0.91695 0.89851 -0.00819 0.09570 0.10628 1.17450 0.81393 0.75511 0.57693 0.86086 0.83075 0.83157 0.06065 0.07798 0.10624 1.17438 0.81409 0.74524 0.62679 0.96287 0.81030 0.82915 0.19971 0.06297 0.12519 1.17441 0.81395 0.76390 0.52465 0.82500 0.92678 0.82625 0.07499 0.13300 0.16780 1.17448 0.81393 0.74798 0.65938 0.86619 0.85491 0.80636 0.10719 0.08957 0.09872 1.17417 0.81405 0.74125 0.43557 0.88384 0.90661 0.88359 -0.03443 -0.06244 0.08314 1.17430 0.81411 0.74796 0.49620 0.92117 0.85038 0.86708 -0.01219 0.11321 0.19493 1.17438 0.81399 0.75650 0.52714 0.92826 0.87730 0.81407 0.06989 0.19249 0.14226 1.17454 0.81384 0.80634 0.18768 0.91095 0.80416 0.77261 0.14884 0.12246 0.14231 0.51352 0.23486 0.50941 0.21547 0.50939 0.24838 0.50388 0.23406 0.50317 0.22935 0.51010 0.25464 0.46324 0.13661 0.48774 0.15295 0.50447 0.20916 0.49947 0.16893 0.51289 0.22895 0.50990 0.21650 0.45464 0.12331 0.47202 0.14859 -0.9835 6.6683 -1.1977 6.8460 -142.9887 -140.7241 -129.6662 -6.5438 0.7002 10.1758 -5.1957 -2.9311 8.1268 -6.5438 0.7002 10.1758 -13.7396 170.3919 -2.6551 -18.6863 145.7046 -53.4732 14.5363 36.8986 20.8645 1.8396 -4806.9223 -2736.8856 -807.8937 463.2863 -257.7935 322.5440 118.9602 9.1846 0.4336 -1566.6767 -909.1842 -503.8710 11.7841 32.6100 84.7642 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 0 321.0927609999998 AuxInfo=1/0/N:21,20,17,16,19,14,18,12,13,15,22,11,3,4,9,10,6,7,5,2,8,1/CRV:1.3,2.3,3.3,5.3,11.3,16.1,18.1,22.4/rA:36P4OOOOOO1OOO1NCCCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;s3;s4s12;s2s12;s2s11s13;s5s14;s11;s8s11;s17;s18;s19s20;s9s10s19;s12;s13;s14;s15;s16;s16;s3;s4;s17;s18;s20;s21;s6;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.155075 0.000000 4.056186 3.293423 0.000000 6.034550 3.173845 3.710376 0.000000 1.798382 2.824987 2.626021 5.186896 0.000000 1.717578 2.685811 4.875073 5.857862 2.743336 0.000000 1.572569 4.702188 5.199953 7.570994 2.811440 2.759709 0.000000 1.722062 3.231908 3.976911 5.616466 2.768138 2.760962 2.791054 0.000000 6.931925 5.920361 7.801818 6.472627 7.782805 6.632717 8.059518 5.585770 0.000000 7.290097 7.067635 8.194407 7.708229 8.240474 7.489812 8.148123 5.684340 2.328751 0.000000 3.677607 2.422571 3.711635 3.613736 3.891157 3.861580 5.118886 2.503855 4.134630 4.839443 0.000000 4.325962 2.434291 1.460204 2.503645 3.002795 4.615270 5.694469 4.328143 7.397334 8.197295 3.451063 0.000000 4.809192 2.416335 2.476849 1.468094 3.970038 4.944172 6.309795 4.305681 6.133352 7.043792 2.563427 1.557109 0.000000 3.578667 1.498813 2.547093 3.150160 2.455119 3.413770 4.972171 4.027751 7.317095 8.345989 3.528503 1.554013 2.444144 0.000000 3.994787 1.477520 3.294947 2.382566 3.723728 3.834691 5.558265 3.397531 4.990025 6.096846 1.469604 2.489531 1.554601 2.457563 0.000000 2.837426 2.441402 2.881636 4.657722 1.483210 2.927509 3.918002 3.871733 8.169943 8.988139 4.325866 2.607693 3.770792 1.536045 3.641493 0.000000 4.621711 3.462000 5.072787 4.359779 5.160383 4.585847 5.953106 3.287229 2.747621 3.663643 1.387678 4.744778 3.634158 4.750179 2.459477 5.582085 0.000000 2.995376 3.029145 3.250269 4.520757 3.244535 3.819146 4.232668 1.581269 5.054987 5.164406 1.452779 3.572655 3.173706 3.783136 2.534921 4.139235 2.470575 0.000000 5.181469 4.695916 5.858226 5.553651 5.925613 5.407781 6.284737 3.594272 2.400402 2.428826 2.415011 5.802173 4.733776 5.927367 3.734193 6.598514 1.386037 2.868588 0.000000 4.037113 4.477950 4.340137 5.593597 4.505479 5.009066 4.945757 2.378484 4.848172 4.300782 2.447534 4.868375 4.311707 5.251956 3.783136 5.558921 2.811719 1.487236 2.448798 0.000000 4.955533 5.115824 5.514706 6.051698 5.650533 5.633071 5.860759 3.236207 3.748210 2.932801 2.799098 5.823020 4.976381 6.129193 4.244244 6.589409 2.440028 2.486261 1.451384 1.371525 0.000000 6.453101 5.914084 7.300462 6.591490 7.330381 6.502744 7.471063 4.913421 1.410766 1.255712 3.771072 7.158311 5.978802 7.230697 4.943032 7.950365 2.495092 4.335415 1.471939 3.782865 2.527589 0.000000 5.313994 3.323593 2.078824 2.579483 3.836620 5.531119 6.617430 5.423441 8.276899 9.146337 4.467710 1.105870 2.194114 2.198951 3.383450 3.189984 5.701223 4.645526 6.783340 5.882203 6.825283 8.101195 0.000000 5.193926 3.300163 2.517480 2.145119 4.403931 5.606622 6.614088 4.408934 6.083651 6.682409 2.655035 2.196615 1.105486 3.366684 2.225354 4.504139 3.639337 3.018164 4.485690 3.845682 4.518380 5.738790 2.760987 0.000000 4.498624 2.116169 3.422044 3.137710 3.424218 4.013797 5.846394 5.040601 7.818239 9.071974 4.325956 2.194856 2.947165 1.106086 3.043118 2.187278 5.416233 4.793592 6.689186 6.258644 7.043952 7.902972 2.368302 3.986293 0.000000 4.856256 2.107039 4.303372 2.310422 4.720678 4.387590 6.417411 4.245487 4.551909 6.021696 2.089754 3.311962 2.168067 3.167816 1.102966 4.462943 2.480523 3.429450 3.847025 4.507046 4.678403 4.802927 4.015746 2.844338 3.436651 0.000000 2.884739 2.725044 3.965682 5.301084 2.133299 2.455095 3.813727 4.190693 8.340264 9.293085 4.809357 3.560399 4.552807 2.194249 4.137353 1.102982 5.924722 4.739194 6.966187 6.156859 7.080661 8.231502 4.108117 5.377801 2.513489 4.803556 0.000000 3.686319 3.414814 2.955408 5.091965 2.077224 3.951018 4.522236 4.753679 9.177873 9.932944 5.225485 2.859183 4.283519 2.184218 4.485325 1.103068 6.536912 4.935899 7.530630 6.296784 7.419872 8.917670 3.113993 4.947517 2.587136 5.315564 1.802564 0.000000 3.209175 3.177781 1.009732 4.404966 1.710948 4.197726 4.242064 3.389027 7.869643 8.200569 3.749092 2.034140 3.104362 2.504285 3.503012 2.320022 5.127347 3.059457 5.860973 4.203851 5.451194 7.325729 2.782118 3.258805 3.502422 4.574427 3.364784 2.470129 0.000000 6.745918 4.030213 3.868288 0.989795 5.721592 6.698648 8.241795 6.331415 7.236083 8.354387 4.391448 2.800139 2.028512 3.743052 3.267083 5.185762 5.160372 5.148626 6.260625 6.132004 6.644107 7.296269 2.535634 2.372543 3.682693 3.275937 5.922569 5.441936 4.706095 0.000000 5.248260 3.592223 5.682204 4.252206 5.755830 4.866908 6.632564 4.131762 2.409875 3.999388 2.124863 5.089798 3.877099 4.953516 2.625638 5.934138 1.092747 3.434673 2.167276 3.903658 3.447714 2.746936 5.952835 4.070185 5.420198 2.172242 6.165628 6.913141 5.794259 5.111294 0.000000 3.087758 3.003353 2.207812 4.208234 2.722018 4.085703 4.306327 2.159207 6.024584 6.149828 2.105593 2.808333 2.750691 3.301657 2.635448 3.612003 3.352967 1.101507 3.863646 2.190219 3.384889 5.334741 3.832528 2.540808 4.359890 3.683519 4.413181 4.228513 2.077643 4.693832 4.222520 0.000000 4.326037 5.216274 4.457710 6.294392 4.682716 5.575893 4.974753 2.835093 5.846677 5.006693 3.419716 5.275841 4.938521 5.776824 4.634331 5.895664 3.901379 2.207726 3.456837 1.092092 2.160059 4.684409 6.237553 4.366745 6.836741 5.455538 6.562756 6.502416 4.263640 6.727760 4.992229 2.513727 0.000000 5.829145 6.207546 6.418562 7.033274 6.587023 6.587785 6.558753 4.115827 4.098424 2.615727 3.887851 6.830506 5.981313 7.197864 5.322411 7.607383 3.413268 3.492710 2.190162 2.157148 1.094222 2.714178 7.810261 5.424907 8.126603 5.718592 8.103580 8.408743 6.354249 7.571242 4.334151 4.312053 2.526092 0.000000 2.274092 1.819628 4.531622 4.964287 2.881365 1.009356 3.606239 2.859488 6.066148 7.140293 3.228089 4.026022 4.171349 2.810523 2.979876 2.793521 3.954466 3.519657 4.963685 4.820034 5.368381 6.057745 4.933066 4.918182 3.341542 3.432692 2.466727 3.887127 4.036038 5.844970 4.108197 3.798057 5.522145 6.391964 0.000000 7.838501 6.892764 8.781570 7.364718 8.752189 7.511914 8.901947 6.486888 0.993866 2.387484 5.123639 8.380099 7.090434 8.298650 5.970978 9.148223 3.735994 6.000093 3.249277 5.679117 4.481608 1.966793 9.244762 7.012934 8.774372 5.485433 9.289307 10.163429 8.852643 8.103555 3.373114 6.981649 6.627708 4.641649 6.974648 0.000000 0.3828590 0.1989920 0.1578574 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= 246 246 246 246 247 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 69138 LenC2= 11902 LenP2D= 37830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.33D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 246 246 246 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1498.43226794951 -1498.19319434369 0.239073605822 -1498.76410761776 -0.570913274074 -1498.87421629876 -0.110108681002 -1499.03482725595 -0.160610957187 -1499.04614821324 -0.011320957289 -1499.04971711533 -0.003568902088 -1499.05032017732 -0.000603061993 -1499.05036765931 -0.000047481990 -1499.05036968522 -0.000002025912 -1499.05048018976 -0.000110504541 -1499.05048114533 -0.000000955571 -1499.05048085886 0.000000286471 -1499.05048137101 -0.000000512147 -1499.05048138560 -0.000000014589 -1499.05048138666 -0.000000001062 -1499.05048138696 -0.000000000297 -1499.05048138701 -0.000000000056 -1499.05048138699 0.000000000019 -1499.05048139 19 1.494554678232e+03 -8.026425945725e+03 2.783338197827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.86948598e-01 2.62350960e+00 -4.71224919e-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 15 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010715240 0.040738070 -0.065378553 0.002079686 -0.005372389 -0.011316045 -0.016461403 -0.018242799 0.023110552 0.011336577 0.025224066 -0.003102039 -0.019386121 0.006153237 0.003791395 0.000207304 -0.015124671 -0.042637545 -0.036767307 -0.085672328 0.104023242 0.024005956 0.000773261 -0.015286651 0.003324463 0.025137121 -0.019403069 0.032181579 -0.062953761 0.028086000 0.017084581 0.001090655 0.003108432 0.000625608 0.005851611 0.004225830 -0.000516430 0.003551915 -0.008821458 -0.007387052 0.015275368 -0.018936689 0.009924229 -0.010720420 0.006501767 -0.021422076 0.025264255 -0.013012825 -0.007869065 0.012447823 0.001493298 0.023393440 0.021756264 0.004936053 0.004007023 -0.014257321 0.003987567 -0.015991495 0.004568582 0.016103618 0.017903916 -0.000242056 -0.005076751 -0.024148441 0.046322267 -0.020159816 0.005741366 0.001710140 -0.005399873 -0.004253875 -0.004134907 -0.005521608 -0.006296318 -0.004733354 0.007456345 -0.000724971 -0.007510822 0.014457003 -0.000916945 0.003109373 0.004802649 0.005608332 0.002382386 -0.004350875 0.008010489 -0.000584823 0.000481499 -0.001273324 0.003819678 0.002180996 -0.004154645 -0.003701440 0.004661268 0.004761178 -0.005490790 -0.007073110 -0.000674573 -0.001744000 0.002462586 -0.001260384 -0.001100855 0.000077753 -0.009556432 -0.000132072 0.006081248 -0.001850112 -0.003457264 0.003447809 0.104023242 0.020832629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1499.10884427772 -1499.10889037229 -0.000046094563 -1499.10888385926 0.000006513026 -1499.10889202806 -0.000008168798 -1499.10889211318 -0.000000085119 -1499.10889218814 -0.000000074957 -1499.10889220150 -0.000000013366 -1499.10889220197 -0.000000000472 -1499.10889220200 -0.000000000029 -1499.10889220202 -0.000000000019 -1499.10889220 10 1.492944305738e+03 -7.943805556548e+03 2.742590313540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 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 -76.525394 -18.830313 -18.819156 -18.814652 -18.810094 -18.796326 -18.796075 -18.782827 -18.768991 -18.754391 -14.091371 -10.044018 -10.040228 -10.025580 -10.008008 -10.004442 -9.999318 -9.996389 -9.982510 -9.941677 -9.933885 -9.928814 -6.493434 -4.710084 -4.709821 -4.709113 -1.018609 -1.017536 -0.987500 -0.975028 -0.961756 -0.946115 -0.939413 -0.938648 -0.908832 -0.887424 -0.783266 -0.749786 -0.739912 -0.732652 -0.668808 -0.652644 -0.621692 -0.595284 -0.591155 -0.567622 -0.558903 -0.538891 -0.525645 -0.503966 -0.494661 -0.489917 -0.483970 -0.475782 -0.468168 -0.466540 -0.452792 -0.435266 -0.426129 -0.416854 -0.413610 -0.408199 -0.403841 -0.393359 -0.381053 -0.379176 -0.367803 -0.365006 -0.358640 -0.347039 -0.338904 -0.335121 -0.321379 -0.317638 -0.304200 -0.295734 -0.291822 -0.282973 -0.280542 -0.273895 -0.273252 -0.268056 -0.251333 -0.248422 -0.245677 -0.240372 -0.214764 -0.097950 -0.086048 -0.056113 -0.019422 -0.013717 0.002409 0.009489 0.027948 0.033124 0.044528 0.050802 0.056239 0.068966 0.077812 0.079740 0.087233 0.088690 0.094821 0.099721 0.110753 0.118253 0.119474 0.122580 0.130865 0.137573 0.142040 0.146194 0.148464 0.162361 0.164483 0.172106 0.184061 0.192112 0.201997 0.206705 0.223369 0.235285 0.238359 0.256855 0.275022 0.277379 0.281097 0.286716 0.293055 0.304837 0.307491 0.314662 0.322004 0.326101 0.334259 0.339868 0.348009 0.349075 0.353480 0.362038 0.368016 0.378814 0.379559 0.396095 0.403716 0.409249 0.419795 0.426667 0.428424 0.433857 0.442496 0.451573 0.462757 0.475736 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134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74230 1.22725 0.95470 1.02704 1.04700 0.24241 1.82910 1.83054 1.82758 0.16538 0.16490 0.16623 0.54995 0.56638 0.52736 0.25006 0.19171 0.28252 1.13236 0.85941 0.93477 0.92909 0.95382 1.25047 1.21345 0.19273 0.47129 0.42050 1.13230 0.85949 0.94007 0.92054 1.27061 1.07585 1.10370 0.47307 0.27522 0.40501 1.13235 0.85945 0.94517 0.92144 1.32048 0.95999 1.15733 0.52629 0.22325 0.40418 1.13242 0.85944 0.93092 0.94943 1.25096 1.01563 1.13187 0.48895 0.35116 0.44981 1.13240 0.85941 0.94061 0.96397 1.22805 1.14161 1.05885 0.50127 0.41114 0.42516 1.13277 0.85896 0.97591 1.00039 1.10927 0.99659 1.19778 0.43762 0.36302 0.49006 1.13259 0.85916 0.94952 0.95523 1.03107 1.14405 1.18214 0.37623 0.42914 0.45398 1.13235 0.85941 0.95051 0.89371 1.09373 1.22682 1.12768 0.32236 0.47477 0.37257 1.13254 0.85915 0.97599 0.85976 1.17287 1.04408 1.15546 0.34214 0.31753 0.39278 1.15918 0.83105 0.82450 0.68551 0.99766 1.00120 1.08948 0.07945 0.15081 0.26637 1.17445 0.81404 0.74406 0.55834 0.87937 0.87804 0.79252 0.07781 0.19489 0.05481 1.17447 0.81400 0.74594 0.58567 0.88613 0.73673 0.92227 0.08175 0.00160 0.20387 1.17449 0.81398 0.74901 0.55043 0.76005 0.88845 0.88826 -0.00713 0.09039 0.12396 1.17450 0.81392 0.75508 0.56641 0.81866 0.83347 0.86737 0.03361 0.05293 0.12299 1.17441 0.81413 0.74299 0.64667 0.91652 0.75200 0.91758 0.13446 0.07023 0.23095 1.17439 0.81400 0.76374 0.51232 0.81994 0.88631 0.87660 0.05933 0.15446 0.16204 1.17455 0.81387 0.75521 0.63189 0.89128 0.81070 0.80546 0.10116 0.10202 0.07800 1.17422 0.81405 0.74539 0.44624 0.87934 0.88842 0.88445 -0.05814 0.03948 -0.01505 1.17435 0.81412 0.75153 0.50309 0.90524 0.81854 0.89032 -0.01104 0.16482 0.16215 1.17442 0.81401 0.75933 0.53017 0.93118 0.81844 0.85362 0.07040 0.20555 0.11293 1.17462 0.81388 0.80452 0.23657 0.90121 0.77509 0.76990 0.14698 0.14147 0.11837 0.51455 0.23071 0.51047 0.21103 0.51204 0.23888 0.51055 0.22761 0.50816 0.20874 0.50916 0.22339 0.45575 0.14336 0.48461 0.15763 0.50918 0.20299 0.51010 0.21306 0.51177 0.24099 0.50850 0.21307 0.44967 0.13160 0.47173 0.14168 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 P O O O O O O O O O N 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 1.407604 -0.357897 -0.455854 -0.449927 -0.560589 -0.662488 -0.562359 -0.513103 -0.453907 -0.252305 -0.085197 -0.168336 -0.152425 -0.031896 -0.038945 -0.399956 -0.223128 -0.164146 0.201610 -0.173132 -0.270035 0.117375 0.254740 0.278508 0.249087 0.261839 0.283098 0.267448 0.400895 0.357757 0.287830 0.276837 0.247236 0.278427 0.418739 0.386598 0.00000 2.66991518e-01 3.89356015e+00 1.90497590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6786 9.8964 0.4842 9.9315 -141.2742 -147.6152 -136.6293 -13.9367 -5.4145 -4.0173 0.5654 -5.7756 5.2102 -13.9367 -5.4145 -4.0173 -13.9913 266.1656 44.5279 4.1859 148.6518 -55.3586 26.3574 42.4417 53.9341 35.9463 -5015.1106 -2711.1063 -1021.4221 395.5717 -485.8620 227.0032 1.6844 -164.0755 -148.4911 -1608.2352 -976.9431 -591.9013 0.2077 -93.9672 92.0952 0 -1499.1088922 7.001E-9 5.345E-5 0.4203361,-4.2940293,3.8736932,-10.3615911,-4.0255713,-2.9867387 C01 [X(C11H14N1O9P1)] 0.2669915 3.8935602 0.1904976 @ 0.000146962 -0.000017821 0.000035419 -0.000083026 -0.000017600 -0.000025854 0.000060108 -0.000108216 -0.000008750 0.000041579 -0.000042460 0.000023390 -0.000109471 0.000082751 0.000138777 0.000048517 0.000054753 -0.000110808 -0.000005849 -0.000047877 -0.000007622 -0.000052706 0.000056723 0.000032444 0.000006819 0.000013023 -0.000018338 0.000026323 -0.000016166 -0.000003623 -0.000023946 0.000065902 -0.000102560 0.000033068 0.000065027 -0.000050604 -0.000097771 0.000039163 0.000044005 0.000055100 0.000043028 0.000021177 0.000194206 0.000006736 0.000089208 -0.000033472 -0.000109642 -0.000058680 -0.000000569 0.000004590 0.000003591 -0.000132508 -0.000182183 0.000028081 0.000034494 0.000004162 -0.000015752 0.000043206 0.000024055 -0.000044417 -0.000010041 -0.000017794 0.000016883 -0.000056253 0.000033344 -0.000012675 -0.000041530 -0.000007184 0.000003814 0.000021729 -0.000011625 -0.000003777 0.000014213 0.000009911 0.000014561 -0.000016977 0.000021110 -0.000013593 -0.000009354 0.000018387 0.000010194 -0.000009739 -0.000007438 0.000014809 0.000005618 0.000090254 0.000048093 -0.000029555 0.000004775 -0.000000458 0.000008968 -0.000001414 -0.000011629 0.000023622 0.000024391 0.000006374 0.000001979 -0.000016331 -0.000006575 -0.000004687 0.000000090 -0.000001252 -0.000047867 -0.000062161 -0.000026947 -0.000001187 0.000003737 -0.000006906 321.0927609999998 AuxInfo=1/0/N:21,20,17,16,19,14,18,12,13,15,22,11,3,4,9,10,6,7,5,2,8,1/CRV:1.3,2.3,3.3,5.3,11.3,16.1,18.1,22.4/rA:36P4OOOOOO1OOO1NCCCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;s3;s4s12;s2s12;s2s11s13;s5s14;s11;s8s11;s17;s18;s19s20;s9s10s19;s12;s13;s14;s15;s16;s16;s3;s4;s17;s18;s20;s21;s6;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000004484 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H14NO9P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.0927609999998 0 1 AuxInfo=1/0/N:21,20,17,16,19,14,18,12,13,15,22,11,3,4,9,10,6,7,5,2,8,1/CRV:1.3,2.3,3.3,5.3,11.3,16.1,18.1,22.4/rA:36P4OOOOOO1OOO1NCCCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;s3;s4s12;s2s12;s2s11s13;s5s14;s11;s8s11;s17;s18;s19s20;s9s10s19;s12;s13;s14;s15;s16;s16;s3;s4;s17;s18;s20;s21;s6;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15707.inp" -scrdir="/scratch/" chk=000004484-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 000004484 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 31 16 16 16 16 16 16 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000394 0.000118 0.083050 0.028705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.997972e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2209.1620969154 256 596 256 87 87 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 36 36 36 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 0 321.0927609999998 AuxInfo=1/0/N:21,20,17,16,19,14,18,12,13,15,22,11,3,4,9,10,6,7,5,2,8,1/CRV:1.3,2.3,3.3,5.3,11.3,16.1,18.1,22.4/rA:36P4OOOOOO1OOO1NCCCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;s3;s4s12;s2s12;s2s11s13;s5s14;s11;s8s11;s17;s18;s19s20;s9s10s19;s12;s13;s14;s15;s16;s16;s3;s4;s17;s18;s20;s21;s6;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.155074 0.000000 4.056186 3.293423 0.000000 6.034550 3.173845 3.710375 0.000000 1.798382 2.824987 2.626021 5.186896 0.000000 1.717578 2.685810 4.875073 5.857861 2.743335 0.000000 1.572569 4.702188 5.199953 7.570993 2.811439 2.759710 0.000000 1.722062 3.231907 3.976912 5.616465 2.768138 2.760962 2.791053 0.000000 6.931925 5.920360 7.801818 6.472626 7.782805 6.632717 8.059518 5.585770 0.000000 7.290097 7.067634 8.194406 7.708229 8.240474 7.489811 8.148123 5.684340 2.328750 0.000000 3.677607 2.422571 3.711635 3.613735 3.891157 3.861580 5.118886 2.503855 4.134630 4.839442 0.000000 4.325962 2.434291 1.460203 2.503644 3.002795 4.615270 5.694469 4.328143 7.397334 8.197295 3.451063 0.000000 4.809192 2.416335 2.476849 1.468094 3.970038 4.944171 6.309795 4.305681 6.133351 7.043791 2.563427 1.557110 0.000000 3.578668 1.498813 2.547093 3.150160 2.455120 3.413770 4.972172 4.027752 7.317095 8.345989 3.528503 1.554013 2.444144 0.000000 3.994787 1.477520 3.294947 2.382565 3.723728 3.834691 5.558265 3.397531 4.990025 6.096845 1.469604 2.489531 1.554600 2.457563 0.000000 2.837425 2.441402 2.881636 4.657721 1.483210 2.927508 3.918002 3.871732 8.169942 8.988138 4.325865 2.607692 3.770792 1.536045 3.641492 0.000000 4.621711 3.462000 5.072787 4.359779 5.160383 4.585847 5.953107 3.287230 2.747620 3.663642 1.387679 4.744779 3.634158 4.750180 2.459477 5.582085 0.000000 2.995376 3.029145 3.250269 4.520757 3.244535 3.819146 4.232668 1.581270 5.054986 5.164406 1.452779 3.572655 3.173706 3.783137 2.534921 4.139234 2.470575 0.000000 5.181468 4.695916 5.858226 5.553651 5.925613 5.407781 6.284736 3.594272 2.400402 2.428825 2.415011 5.802174 4.733776 5.927368 3.734194 6.598513 1.386036 2.868588 0.000000 4.037112 4.477949 4.340137 5.593596 4.505478 5.009066 4.945756 2.378484 4.848172 4.300782 2.447533 4.868375 4.311706 5.251955 3.783135 5.558920 2.811718 1.487235 2.448798 0.000000 4.955533 5.115824 5.514707 6.051698 5.650534 5.633071 5.860759 3.236207 3.748210 2.932801 2.799098 5.823021 4.976380 6.129194 4.244244 6.589408 2.440028 2.486262 1.451385 1.371525 0.000000 6.453100 5.914084 7.300462 6.591490 7.330381 6.502744 7.471063 4.913421 1.410766 1.255712 3.771072 7.158312 5.978802 7.230697 4.943032 7.950364 2.495092 4.335415 1.471939 3.782865 2.527589 0.000000 5.313994 3.323593 2.078823 2.579482 3.836620 5.531118 6.617430 5.423441 8.276898 9.146336 4.467709 1.105869 2.194114 2.198950 3.383449 3.189984 5.701223 4.645525 6.783340 5.882202 6.825282 8.101195 0.000000 5.193926 3.300164 2.517480 2.145119 4.403932 5.606622 6.614088 4.408934 6.083651 6.682408 2.655034 2.196615 1.105487 3.366684 2.225354 4.504139 3.639337 3.018163 4.485690 3.845681 4.518380 5.738790 2.760987 0.000000 4.498624 2.116169 3.422045 3.137709 3.424219 4.013797 5.846394 5.040601 7.818239 9.071974 4.325956 2.194856 2.947165 1.106086 3.043118 2.187278 5.416234 4.793592 6.689187 6.258644 7.043952 7.902972 2.368302 3.986294 0.000000 4.856256 2.107039 4.303372 2.310421 4.720678 4.387589 6.417411 4.245487 4.551909 6.021696 2.089755 3.311962 2.168066 3.167816 1.102967 4.462943 2.480524 3.429450 3.847026 4.507046 4.678404 4.802927 4.015745 2.844338 3.436650 0.000000 2.884739 2.725043 3.965682 5.301083 2.133300 2.455095 3.813727 4.190694 8.340263 9.293085 4.809357 3.560399 4.552807 2.194249 4.137353 1.102982 5.924722 4.739195 6.966187 6.156858 7.080662 8.231502 4.108116 5.377802 2.513489 4.803556 0.000000 3.686319 3.414814 2.955407 5.091964 2.077225 3.951018 4.522237 4.753679 9.177873 9.932943 5.225484 2.859182 4.283519 2.184217 4.485324 1.103069 6.536912 4.935899 7.530630 6.296783 7.419872 8.917670 3.113993 4.947517 2.587136 5.315563 1.802564 0.000000 3.209175 3.177781 1.009732 4.404966 1.710948 4.197726 4.242065 3.389027 7.869643 8.200569 3.749092 2.034140 3.104363 2.504285 3.503012 2.320022 5.127347 3.059457 5.860972 4.203850 5.451194 7.325729 2.782118 3.258805 3.502423 4.574427 3.364785 2.470129 0.000000 6.745918 4.030214 3.868289 0.989795 5.721593 6.698648 8.241796 6.331416 7.236083 8.354387 4.391448 2.800139 2.028513 3.743052 3.267083 5.185763 5.160372 5.148626 6.260625 6.132003 6.644107 7.296270 2.535634 2.372544 3.682693 3.275936 5.922569 5.441936 4.706095 0.000000 5.248260 3.592224 5.682204 4.252206 5.755830 4.866908 6.632564 4.131762 2.409874 3.999387 2.124864 5.089798 3.877099 4.953517 2.625639 5.934138 1.092746 3.434673 2.167275 3.903658 3.447714 2.746936 5.952834 4.070185 5.420199 2.172243 6.165628 6.913142 5.794259 5.111294 0.000000 3.087758 3.003353 2.207812 4.208233 2.722018 4.085703 4.306327 2.159208 6.024584 6.149828 2.105592 2.808333 2.750691 3.301657 2.635447 3.612003 3.352967 1.101506 3.863645 2.190218 3.384888 5.334741 3.832528 2.540807 4.359890 3.683519 4.413181 4.228513 2.077643 4.693832 4.222520 0.000000 4.326037 5.216274 4.457711 6.294392 4.682716 5.575893 4.974752 2.835093 5.846677 5.006693 3.419716 5.275842 4.938521 5.776825 4.634331 5.895663 3.901379 2.207726 3.456838 1.092093 2.160059 4.684410 6.237552 4.366744 6.836742 5.455538 6.562756 6.502416 4.263640 6.727760 4.992229 2.513728 0.000000 5.829145 6.207546 6.418562 7.033274 6.587023 6.587785 6.558752 4.115827 4.098425 2.615728 3.887851 6.830506 5.981313 7.197865 5.322411 7.607382 3.413268 3.492710 2.190162 2.157148 1.094221 2.714178 7.810260 5.424907 8.126603 5.718592 8.103580 8.408742 6.354249 7.571242 4.334150 4.312052 2.526092 0.000000 2.274092 1.819627 4.531622 4.964286 2.881365 1.009356 3.606239 2.859488 6.066147 7.140292 3.228088 4.026022 4.171348 2.810524 2.979876 2.793521 3.954466 3.519657 4.963684 4.820033 5.368381 6.057745 4.933065 4.918182 3.341542 3.432692 2.466727 3.887127 4.036038 5.844970 4.108197 3.798057 5.522145 6.391963 0.000000 7.838500 6.892764 8.781570 7.364718 8.752188 7.511914 8.901946 6.486888 0.993866 2.387484 5.123640 8.380100 7.090433 8.298651 5.970978 9.148222 3.735994 6.000092 3.249277 5.679117 4.481608 1.966792 9.244761 7.012934 8.774373 5.485433 9.289307 10.163429 8.852643 8.103556 3.373113 6.981648 6.627708 4.641649 6.974647 0.000000 C11H14NO9P 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 0 321.0927609999998 AuxInfo=1/0/N:21,20,17,16,19,14,18,12,13,15,22,11,3,4,9,10,6,7,5,2,8,1/CRV:1.3,2.3,3.3,5.3,11.3,16.1,18.1,22.4/rA:36P4OOOOOO1OOO1NCCCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;s3;s4s12;s2s12;s2s11s13;s5s14;s11;s8s11;s17;s18;s19s20;s9s10s19;s12;s13;s14;s15;s16;s16;s3;s4;s17;s18;s20;s21;s6;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3828590 0.1989920 0.1578574 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= 69138 LenC2= 11902 LenP2D= 37830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.33D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 246 246 246 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1498.47024806982 -1497.80508879887 0.665159270945 -1498.64335539922 -0.838266600346 -1499.00944119100 -0.366085791783 -1499.09012717606 -0.080685985054 -1499.10360451506 -0.013477339000 -1499.10817822245 -0.004573707396 -1499.10889309781 -0.000714875356 -1499.10905850770 -0.000165409896 -1499.10907613913 -0.000017631430 -1499.10908052277 -0.000004383633 -1499.10895222820 0.000128294563 -1499.10895211367 0.000000114535 -1499.10895286213 -0.000000748465 -1499.10895418690 -0.000001324766 -1499.10895430369 -0.000000116790 -1499.10895430958 -0.000000005889 -1499.10895430994 -0.000000000361 -1499.10895431005 -0.000000000106 -1499.10895430995 0.000000000100 -1499.10895431 20 1.492944060518e+03 -7.943805574951e+03 2.742590463207e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218722 IEndB= 218722 NGot= 402653184 MDV= 402516895 LenX= 402516895 LenY= 402450918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 5.08D+02 1.35D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.67D+02 2.17D+00. 108 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 8.63D-01 1.08D-01. 108 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 7.78D-04 2.67D-03. 98 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.98D-07 4.64D-05. 13 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.29D-11 4.17D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 3.61D-15 7.66D-09. InvSVY: IOpt=1 It= 1 EMax= 6.99D-15 Solved reduced A of dimension 546 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.175 -0.169 168.554 4.027 -13.246 142.326 439.115 -3.028 308.688 15.772 -50.227 292.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5241.200S Thu Oct 5 11:46:53 2017 -76.52541 -18.83031 -18.81918 -18.81465 -18.81008 -18.79634 -18.79607 -18.78283 -18.76898 -18.75441 -14.09136 -10.04401 -10.04023 -10.02557 -10.00801 -10.00444 -9.99933 -9.99639 -9.98250 -9.94167 -9.93388 -9.92880 -6.49345 -4.71010 -4.70983 -4.70912 -1.01860 -1.01754 -0.98750 -0.97502 -0.96176 -0.94611 -0.93942 -0.93864 -0.90883 -0.88743 -0.78326 -0.74979 -0.73991 -0.73265 -0.66881 -0.65264 -0.62169 -0.59528 -0.59116 -0.56762 -0.55890 -0.53889 -0.52565 -0.50397 -0.49466 -0.48992 -0.48397 -0.47578 -0.46817 -0.46654 -0.45279 -0.43526 -0.42613 -0.41685 -0.41360 -0.40819 -0.40384 -0.39336 -0.38106 -0.37918 -0.36780 -0.36501 -0.35864 -0.34703 -0.33890 -0.33512 -0.32138 -0.31764 -0.30420 -0.29574 -0.29182 -0.28298 -0.28054 -0.27389 -0.27325 -0.26806 -0.25134 -0.24843 -0.24568 -0.24036 -0.21475 -0.09794 -0.08605 -0.05611 -0.01943 -0.01371 0.00241 0.00949 0.02794 0.03313 0.04451 0.05080 0.05624 0.06895 0.07780 0.07973 0.08723 0.08867 0.09481 0.09973 0.11073 0.11827 0.11947 0.12259 0.13087 0.13758 0.14204 0.14620 0.14847 0.16236 0.16449 0.17211 0.18404 0.19211 0.20200 0.20671 0.22336 0.23527 0.23838 0.25689 0.27500 0.27742 0.28112 0.28677 0.29301 0.30486 0.30748 0.31465 0.32198 0.32610 0.33425 0.33988 0.34799 0.34914 0.35344 0.36204 0.36799 0.37884 0.37958 0.39610 0.40372 0.40925 0.41978 0.42666 0.42841 0.43384 0.44250 0.45157 0.46276 0.47570 0.47720 0.50814 0.51937 0.52301 0.54294 0.55756 0.57521 0.59350 0.59860 0.60195 0.61912 0.62206 0.64191 0.64635 0.65910 0.66070 0.70161 0.71403 0.72988 0.73728 0.74785 0.76097 0.77780 0.78413 0.79466 0.80194 0.81104 0.81419 0.82016 0.82499 0.84975 0.85626 0.86614 0.88198 0.90535 0.91509 0.92047 0.93070 0.94384 0.96614 0.98763 0.99397 1.00266 1.00710 1.01793 1.03593 1.04615 1.05222 1.06861 1.08541 1.09115 1.10568 1.11661 1.13667 1.15262 1.16197 1.18574 1.22486 1.25102 1.30004 1.32673 1.33322 1.38269 1.39058 1.47580 1.50504 1.56267 1.56722 1.60304 1.69643 1.72074 1.74725 1.79672 1.85852 4.58443 4.65234 4.72181 6.17520 22.28935 22.37799 22.46761 22.48488 22.52881 22.54908 22.56373 22.57170 22.59772 22.67313 22.71970 31.46988 41.40495 41.43897 41.45552 41.47527 41.48425 41.49714 41.52565 41.54019 41.57426 166.51781 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 P O O O O O O O O O N 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 1.407063 -0.357882 -0.455800 -0.449956 -0.560459 -0.662420 -0.562279 -0.512980 -0.453923 -0.252319 -0.085315 -0.168629 -0.152181 -0.031942 -0.039011 -0.399631 -0.223041 -0.164049 0.201551 -0.173132 -0.270077 0.117394 0.254788 0.278492 0.249071 0.261842 0.283032 0.267397 0.400897 0.357747 0.287880 0.276854 0.247220 0.278451 0.418741 0.386605 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P O O O O O O O O O N C C C C C C C C C C C 1.407063 -0.357882 -0.054903 -0.092209 -0.560459 -0.243678 -0.562279 -0.512980 -0.067319 -0.252319 -0.085315 0.086160 0.126311 0.217129 0.222832 0.150798 0.064839 0.112804 0.201551 0.074087 0.008374 0.117394 0.00000 -7.33285194e-01 3.82818631e+00 -2.72497937e-01 2.51174725e+02 -1.69144756e-01 1.68554062e+02 4.02696935e+00 -1.32462123e+01 1.42325608e+02 -0.4177 0.0003 0.0004 0.0013 6.9685 10.4897 29.4372 60.0243 69.8179 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4163 59.9973 69.7953 81.6005 90.0340 108.7869 143.6662 154.6736 167.2674 193.0623 206.4755 225.3967 230.5349 244.9131 259.9992 278.8941 298.8695 307.5222 315.8123 327.0875 333.1925 353.8507 377.1426 386.3169 416.6205 441.8712 477.7071 488.8770 503.6304 525.4372 559.1677 581.0848 591.9576 617.3505 640.0076 651.9409 673.9577 704.1923 709.6107 723.3587 727.7747 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