Gaussian 09 GINC-KIMIK2064 CBGUSER 000108291 EM64L-G09RevD.01 4-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 275.13846099999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,13,8,9,10,11,12,15,14,6,7,4,5,3,2,1/E:(2,3)(4,5)(7,8,9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,18.1,19.1,20.4/rA:37P4O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s4;s4s8;s5;s5s10;s1;s6s12;s3s6s7;s7;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s6;s7;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14969.inp" -scrdir="/scratch/" chk=000108291.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000108291 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 31 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 2 4 5 12 14 8 9 10 11 13 14 31 14 15 32 9 21 22 23 24 11 25 26 27 28 13 29 30 16 17 18 33 19 34 20 35 20 36 37 1.5 1.7787 1.7634 1.8258 1.2148 1.4953 1.4943 1.4953 1.4953 1.4219 1.4309 1.0179 1.4117 1.4361 1.0208 1.5138 1.0949 1.099 1.0934 1.0962 1.5132 1.0946 1.0964 1.0966 1.0954 1.3356 1.0843 1.11 1.4108 1.4039 1.3954 1.0863 1.3961 1.0955 1.3987 1.09 1.3984 1.0908 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 1 1 1 13 13 14 14 14 15 4 4 9 9 21 4 4 8 8 23 5 5 11 11 25 5 5 10 10 27 1 1 13 6 6 12 3 3 6 7 7 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 4 4 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 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 4 5 12 5 12 12 8 9 10 11 14 31 31 15 32 32 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 27 28 27 28 28 13 29 29 12 30 30 6 7 7 16 17 17 18 33 33 19 34 34 20 35 35 20 36 36 19 37 37 112.8616 114.536 116.1617 104.354 104.5647 103.037 117.2171 119.1229 121.2844 118.1635 120.4218 118.0542 121.5154 124.5697 119.7418 115.6831 115.0547 121.3875 120.2787 120.4938 111.2446 122.3901 114.5629 120.701 120.1394 110.8909 122.2937 114.2401 121.2378 120.1369 110.7637 114.5173 122.0412 120.2623 121.3493 110.5893 117.859 115.7056 126.3769 120.4125 113.969 125.6171 121.1035 125.299 113.5961 116.6387 122.7094 120.6519 119.1456 121.1374 119.717 119.1067 120.8453 120.0479 120.6034 119.5014 119.8953 120.7757 119.2889 119.9354 119.7168 120.1326 120.1506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 5 12 12 2 2 4 4 12 12 2 2 4 4 5 5 1 1 1 1 1 1 1 1 14 14 31 31 13 13 31 31 15 15 32 32 14 14 32 32 21 21 22 22 25 25 26 26 1 1 29 29 7 7 17 17 7 7 16 16 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 8 8 9 9 10 10 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 9 8 9 8 9 10 11 10 11 10 11 13 29 13 29 13 29 21 22 23 24 25 26 27 28 12 30 12 30 3 7 3 7 3 6 3 6 16 17 16 17 23 24 23 24 27 28 27 28 6 30 6 30 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 37 -0.152 -70.2385 -125.1175 164.7959 126.9998 56.9132 -102.8334 -31.6367 21.0599 92.2565 130.0677 -158.7357 -1.1901 -178.5866 -126.2796 56.3239 124.871 -52.5255 138.3734 -0.5437 -2.4223 -141.3821 -2.8656 -140.9826 135.942 -1.9114 -177.67 1.9261 3.3832 -177.0208 2.948 -177.46 -178.1422 1.4498 0.3646 -179.2074 -178.7483 1.6797 -179.9709 0.1147 -0.8256 179.26 -145.0008 0.5162 1.1774 146.6943 -145.9699 0.3548 0.2877 146.6124 -178.4107 2.0433 -1.3246 179.1295 -179.8887 0.1454 0.0275 -179.9383 179.8815 -0.2081 -0.0295 179.8809 0.0006 -179.9852 179.967 -0.0188 0.0035 179.9755 -179.9077 0.0643 -0.0263 -179.9895 179.9594 -0.0038 0.0243 179.9875 -179.9475 0.0157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 222 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 9835 LenP2D= 30397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.25D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00382 0.00417 0.01124 0.01258 0.01350 0.01371 0.01433 0.01533 0.01766 0.01803 0.01997 0.02051 0.02093 0.02108 0.02113 0.02120 0.02126 0.02131 0.02288 0.02314 0.02530 0.02882 0.03168 0.03495 0.03570 0.03621 0.04004 0.04313 0.04625 0.05092 0.05414 0.07023 0.07748 0.09262 0.10914 0.11340 0.12117 0.12250 0.12938 0.14483 0.15579 0.15988 0.15999 0.16000 0.16001 0.16002 0.16004 0.16041 0.16097 0.16216 0.16354 0.16666 0.17526 0.17983 0.19559 0.20859 0.21954 0.22002 0.22011 0.22501 0.23184 0.23709 0.24415 0.25028 0.26163 0.26482 0.27591 0.28332 0.28771 0.29814 0.31132 0.31535 0.32247 0.32866 0.33808 0.33868 0.34068 0.34087 0.34133 0.34250 0.34343 0.34383 0.34506 0.34737 0.34870 0.35147 0.35367 0.35605 0.36443 0.40831 0.41026 0.41502 0.41792 0.43340 0.44223 0.44648 0.44732 0.45800 0.45953 0.48115 0.54592 0.59063 0.59463 0.95427 RFO step: Lambda=-2.94204920D-08. 1 2 0.00072901 0.00000038 0.00000028 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.05864 3.40218 3.40511 3.44152 2.38198 2.87190 2.87322 2.87357 2.87459 2.63502 2.69000 1.93256 2.63885 2.69605 1.93226 2.86489 2.06699 2.07390 2.07419 2.06709 2.86427 2.07396 2.06692 2.06711 2.07411 2.57708 2.07014 2.07323 2.68574 2.68345 2.66294 2.07581 2.66773 2.06206 2.67273 2.07016 2.67110 2.07058 2.06915 2.02991 2.02358 1.99957 1.73917 1.81628 1.82197 2.04260 2.02693 2.03575 2.02199 2.12369 2.05967 2.09980 2.22679 2.05587 2.00051 1.98888 2.06075 2.10082 2.03304 2.02593 2.05800 1.98767 2.03664 2.09820 2.02758 2.05835 1.98870 2.03237 2.10046 2.02785 1.98711 2.05809 2.09873 2.03704 2.02701 2.07698 2.03633 2.16988 2.17533 1.99126 2.11659 2.12623 2.19455 1.96241 2.04112 2.15117 2.09088 2.09962 2.09401 2.08956 2.07909 2.08768 2.11642 2.09854 2.08571 2.09894 2.11801 2.07349 2.09169 2.08023 2.10037 2.10259 0.61064 -0.57227 -1.57771 -2.76061 2.82739 1.64448 -0.56646 0.61155 1.62623 2.80424 -2.78344 -1.60544 -0.00913 3.12994 -2.24466 0.89442 2.22264 -0.92147 2.46992 0.00112 0.01967 -2.44659 -0.00464 -2.47331 2.45184 -0.01277 3.13252 -0.00987 -0.00131 3.13948 -0.01423 3.12761 3.11943 -0.02192 -0.01184 3.12950 3.12291 -0.01894 3.13048 -0.01322 -0.00445 3.13503 -2.61350 0.00067 -0.00515 2.60902 -2.61219 0.00258 -0.00146 2.61330 3.13723 -0.00351 -0.00165 3.14080 3.13901 -0.00280 -0.00055 3.14083 -3.13866 0.00443 0.00076 -3.13933 -0.00008 3.14132 -3.14145 -0.00005 -0.00037 3.14158 3.13970 -0.00154 0.00047 3.14156 -3.14092 0.00016 -0.00025 -3.14133 3.14099 -0.00010 -0.00002 -0.00001 -0.00006 0.00001 -0.00004 0.00000 -0.00002 0.00001 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00006 -0.00008 -0.00001 0.00002 -0.00006 -0.00003 -0.00002 -0.00007 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00001 0.00017 0.00015 0.00007 0.00006 0.00007 0.00002 0.00003 -0.00001 -0.00012 -0.00015 -0.00005 -0.00007 0.00004 -0.00002 0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00003 0.00000 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00001 -0.00016 0.00004 -0.00004 0.00002 -0.00004 0.00000 -0.00018 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 -0.00004 0.00006 -0.00003 0.00001 -0.00005 0.00017 0.00016 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00006 0.00003 -0.00005 0.00003 -0.00002 0.00001 -0.00007 -0.00001 0.00006 0.00000 0.00002 0.00013 -0.00005 -0.00001 -0.00002 -0.00001 0.00011 -0.00003 0.00004 -0.00008 0.00000 0.00002 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0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00009 0.00004 0.00009 0.00008 0.00000 0.00011 0.00029 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00007 0.00004 -0.00007 0.00006 -0.00005 0.00005 -0.00006 0.00000 0.00005 -0.00003 -0.00008 0.00018 -0.00011 0.00003 0.00004 -0.00001 0.00014 -0.00001 0.00003 -0.00009 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00065 0.00060 0.00073 0.00068 0.00065 0.00059 0.00095 0.00116 0.00089 0.00109 0.00093 0.00113 0.00015 0.00014 0.00014 0.00013 0.00019 0.00018 0.00015 0.00007 0.00012 0.00019 0.00045 0.00025 -0.00002 -0.00004 0.00000 -0.00012 -0.00006 -0.00017 0.00008 0.00008 0.00013 0.00013 -0.00013 -0.00014 0.00012 0.00012 0.00045 0.00052 0.00020 0.00027 0.00017 0.00020 0.00004 0.00007 -0.00007 -0.00025 -0.00015 -0.00033 -0.00017 -0.00005 -0.00016 -0.00004 0.00007 0.00008 0.00000 0.00001 -0.00006 -0.00013 0.00001 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00005 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 3.05864 3.40213 3.40487 3.44154 2.38196 2.87186 2.87315 2.87354 2.87434 2.63504 2.69001 1.93256 2.63884 2.69607 1.93226 2.86489 2.06700 2.07391 2.07418 2.06710 2.86428 2.07398 2.06692 2.06713 2.07411 2.57708 2.07014 2.07323 2.68574 2.68344 2.66295 2.07581 2.66773 2.06206 2.67273 2.07016 2.67111 2.07058 2.06915 2.02991 2.02357 1.99953 1.73908 1.81632 1.82206 2.04268 2.02693 2.03587 2.02228 2.12369 2.05966 2.09981 2.22678 2.05589 2.00050 1.98895 2.06079 2.10075 2.03310 2.02588 2.05805 1.98761 2.03664 2.09825 2.02755 2.05827 1.98887 2.03225 2.10050 2.02789 1.98710 2.05823 2.09872 2.03707 2.02693 2.07695 2.03632 2.16990 2.17531 1.99126 2.11661 2.12623 2.19455 1.96240 2.04112 2.15116 2.09090 2.09961 2.09402 2.08956 2.07908 2.08768 2.11642 2.09854 2.08571 2.09893 2.11801 2.07349 2.09168 2.08023 2.10036 2.10259 0.61129 -0.57166 -1.57698 -2.75993 2.82803 1.64508 -0.56551 0.61270 1.62712 2.80533 -2.78252 -1.60431 -0.00898 3.13009 -2.24452 0.89455 2.22284 -0.92128 2.47007 0.00120 0.01980 -2.44640 -0.00418 -2.47306 2.45182 -0.01280 3.13252 -0.00999 -0.00137 3.13931 -0.01415 3.12768 3.11956 -0.02179 -0.01198 3.12936 3.12303 -0.01882 3.13092 -0.01270 -0.00426 3.13530 -2.61334 0.00087 -0.00511 2.60910 -2.61226 0.00233 -0.00162 2.61297 3.13706 -0.00356 -0.00181 3.14076 3.13908 -0.00272 -0.00055 3.14084 -3.13872 0.00430 0.00078 -3.13938 -0.00009 3.14132 -3.14147 -0.00007 -0.00039 3.14156 3.13974 -0.00148 0.00048 3.14156 -3.14093 0.00015 -0.00024 -3.14132 3.14099 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.003433 0.000729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.654217e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 2 4 5 12 14 8 9 10 11 13 14 31 14 15 32 9 21 22 23 24 11 25 26 27 28 13 29 30 16 17 18 33 19 34 20 35 20 36 37 1.6186 1.8004 1.8019 1.8212 1.2605 1.5197 1.5204 1.5206 1.5212 1.3944 1.4235 1.0227 1.3964 1.4267 1.0225 1.516 1.0938 1.0975 1.0976 1.0939 1.5157 1.0975 1.0938 1.0939 1.0976 1.3637 1.0955 1.0971 1.4212 1.42 1.4092 1.0985 1.4117 1.0912 1.4143 1.0955 1.4135 1.0957 1.0949 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 1 13 13 14 14 14 15 4 4 9 9 21 4 4 8 8 23 5 5 11 11 25 5 5 10 10 27 1 1 13 6 6 12 3 3 6 7 7 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 4 4 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 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 4 5 12 5 12 12 8 9 10 11 14 31 31 15 32 32 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 27 28 27 28 28 13 29 29 12 30 30 6 7 7 16 17 17 18 33 33 19 34 34 20 35 35 20 36 36 19 37 37 116.3051 115.9426 114.5667 99.6473 104.065 104.391 117.0322 116.1344 116.64 115.8514 121.6783 118.0105 120.3097 127.5856 117.7925 114.6209 113.9543 118.0721 120.368 116.4848 116.077 117.9146 113.8851 116.6907 120.2179 116.1716 117.9349 113.9439 116.4461 120.3476 116.1875 113.8533 117.9198 120.2487 116.714 116.1393 119.0021 116.6729 124.3249 124.6373 114.0907 121.2719 121.824 125.7385 112.4376 116.9478 123.2532 119.7989 120.2993 119.9777 119.723 119.1228 119.6153 121.2618 120.2374 119.5023 120.2602 121.3532 118.802 119.8448 119.1883 120.3421 120.4696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 5 12 12 2 2 4 4 12 12 2 2 4 4 5 5 1 1 1 1 1 1 1 1 14 14 31 31 13 13 31 31 15 15 32 32 14 14 32 32 21 21 22 22 25 25 26 26 1 1 29 29 7 7 17 17 7 7 16 16 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 8 8 9 9 10 10 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 9 8 9 8 9 10 11 10 11 10 11 13 29 13 29 13 29 21 22 23 24 25 26 27 28 12 30 12 30 3 7 3 7 3 6 3 6 16 17 16 17 23 24 23 24 27 28 27 28 6 30 6 30 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 34.9869 -32.7884 -90.396 -158.1713 161.9973 94.222 -32.4558 35.0391 93.1762 160.6711 -159.4797 -91.9847 -0.5234 179.3326 -128.6095 51.2464 127.348 -52.7961 141.516 0.0644 1.1272 -140.1791 -0.2657 -141.7105 140.48 -0.7314 179.4803 -0.5657 -0.0753 179.8788 -0.8152 179.1986 178.7303 -1.2559 -0.6785 179.307 178.9293 -1.0852 179.3633 -0.7577 -0.2551 179.6239 -149.7427 0.0382 -0.2948 149.4861 -149.6673 0.1476 -0.0839 149.7311 179.7498 -0.2011 -0.0943 179.9548 179.852 -0.1604 -0.0314 179.9561 -179.8319 0.254 0.0438 -179.8703 -0.0044 179.9845 -179.992 -0.0031 -0.0212 179.9991 179.8914 -0.0883 0.0271 179.9979 -179.9617 0.0091 -0.0142 -179.985 179.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.13846099999984 AuxInfo=1/0/N:20,18,19,16,17,13,8,9,10,11,12,15,14,6,7,4,5,3,2,1/E:(2,3)(4,5)(7,8,9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,18.1,19.1,20.4/rA:37P4O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s4;s4s8;s5;s5s10;s1;s6s12;s3s6s7;s7;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s6;s7;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.500039 0.000000 5.284636 5.080618 0.000000 1.778707 2.736254 6.436018 0.000000 1.763366 2.748896 6.443131 2.797930 0.000000 4.065287 4.532956 2.306317 5.077600 5.006329 0.000000 6.413856 6.691542 2.334592 7.399659 7.312162 2.378530 0.000000 2.798710 3.045846 7.006414 1.495336 3.963450 6.032665 8.248423 0.000000 2.825539 3.454638 6.272200 1.494258 4.193795 5.087019 7.214440 1.513826 0.000000 2.843237 3.777965 7.881285 3.062319 1.495331 6.357019 8.689125 4.067627 4.548775 0.000000 2.799016 3.177671 7.478057 3.654416 1.495314 6.312739 8.570574 4.438937 5.102345 1.513248 0.000000 1.825822 2.828225 4.117478 2.851454 2.809919 2.393380 4.771104 4.031898 3.331655 4.054154 4.191962 0.000000 2.719628 3.115818 2.785276 3.893267 3.843746 1.421915 3.704418 4.804831 4.079945 5.215315 5.076593 1.335565 0.000000 5.186664 5.329660 1.214782 6.260280 6.212428 1.430909 1.411660 7.035354 6.128944 7.621963 7.406897 3.695413 2.475855 0.000000 7.700238 7.817801 2.934683 8.710967 8.639949 3.748938 1.436065 9.459735 8.446771 10.047752 9.837680 6.133928 4.982111 2.521033 0.000000 8.834994 9.082766 4.325752 9.777413 9.674914 4.785069 2.422679 10.600951 9.497152 11.043413 10.927765 7.167088 6.126979 3.756024 1.410792 0.000000 8.035918 7.889456 2.811114 9.113695 9.088574 4.409983 2.492416 9.694901 8.810071 10.536507 10.163923 6.671658 5.396850 2.995751 1.403904 2.445567 0.000000 10.096007 10.235871 5.284808 11.060244 10.971038 6.084669 3.706444 11.813918 10.730555 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0.77093 0.40200 0.85262 0.75115 0.95899 -0.08134 0.19399 0.09638 1.17442 0.81438 0.79240 0.11303 0.85318 0.79670 0.86622 0.08489 0.14124 0.05450 1.17440 0.81408 0.76819 0.29475 0.80832 0.81708 0.94720 -0.10034 0.18354 -0.18990 1.17430 0.81411 0.74759 0.53195 0.92232 0.80649 0.91796 0.10869 0.26191 0.17664 1.17432 0.81408 0.75138 0.54322 0.95349 0.77638 0.91390 0.05462 0.22957 0.12023 1.17439 0.81414 0.75735 0.50056 0.92735 0.76416 0.92822 0.04359 0.23231 0.05546 1.17439 0.81408 0.75617 0.52635 0.92375 0.75597 0.93827 -0.03212 0.23745 0.13374 1.17437 0.81416 0.75409 0.51398 0.94252 0.77627 0.90881 0.14679 0.23562 -0.00849 0.51576 0.24914 0.50573 0.21479 0.51246 0.23618 0.51502 0.25048 0.50991 0.23174 0.51506 0.25276 0.51451 0.25136 0.50972 0.23244 0.51063 0.22090 0.49359 0.19339 0.49799 0.20561 0.49811 0.20916 0.52060 0.25369 0.50340 0.18710 0.51884 0.25203 0.51797 0.25003 0.51926 0.24775 0.4909 -0.5076 -5.6066 5.6509 -105.0764 -124.5611 -120.9717 4.5998 -2.6997 -2.0794 11.7934 -7.6914 -4.1020 4.5998 -2.6997 -2.0794 59.1316 -17.9958 -21.6340 -24.2889 3.9832 -3.7498 68.8881 6.4151 6.9560 -14.2088 -12329.0837 -1042.1941 -680.6422 -209.1862 78.8891 -241.4249 47.7565 148.0460 0.9380 -2488.7080 -2309.7004 -286.5731 -64.2157 26.1134 -77.8525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.13846099999984 AuxInfo=1/0/N:20,18,19,16,17,13,8,9,10,11,12,15,14,6,7,4,5,3,2,1/E:(2,3)(4,5)(7,8,9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,18.1,19.1,20.4/rA:37P4O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s4;s4s8;s5;s5s10;s1;s6s12;s3s6s7;s7;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s6;s7;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.618565 0.000000 5.304804 5.008821 0.000000 1.800357 2.905807 6.545238 0.000000 1.801906 2.901446 6.518888 2.752353 0.000000 4.092065 4.545171 2.346794 5.124166 5.127166 0.000000 6.405455 6.644722 2.365376 7.407142 7.412360 2.343857 0.000000 2.835129 3.318553 7.599241 1.519745 3.580852 6.460407 8.706390 0.000000 2.822144 3.285980 6.685821 1.520440 4.147894 5.584786 7.694536 1.516035 0.000000 2.831313 3.288598 7.530111 3.608832 1.520627 6.439402 8.682956 3.856070 4.816599 0.000000 2.819783 3.286236 6.597918 4.155183 1.521167 5.546358 7.656794 4.817350 5.422030 1.515707 0.000000 1.821171 2.896106 4.186443 2.855096 2.862642 2.442489 4.785258 4.255392 3.717884 4.251173 3.696856 0.000000 2.754039 3.167651 2.822837 3.949403 3.947253 1.394394 3.655983 5.213418 4.472827 5.187248 4.432813 1.363734 0.000000 5.197096 5.291494 1.260491 6.315617 6.307878 1.423484 1.396417 7.542132 6.591848 7.501526 6.534045 3.735508 2.460769 0.000000 7.716480 7.795639 3.004804 8.751300 8.748003 3.725563 1.426687 9.998869 8.944909 9.961488 8.891074 6.163593 4.965312 2.532933 0.000000 8.823894 9.053611 4.402324 9.757993 9.770868 4.739869 2.427576 11.069497 9.985248 11.054747 9.959476 7.161813 6.080071 3.764879 1.421234 0.000000 8.136106 7.930354 2.921538 9.276502 9.249942 4.454096 2.504732 10.399592 9.359847 10.327851 9.264569 6.784254 5.471066 3.058188 1.420021 2.458101 0.000000 10.128523 10.250318 5.400130 11.092325 11.097962 6.072066 3.730112 12.367860 11.257423 12.341668 11.218122 8.509777 7.374929 4.977318 2.454896 1.409169 2.837916 0.000000 9.538604 9.279535 4.283468 10.673516 10.644699 5.849600 3.772994 11.776090 10.709934 11.699353 10.609672 8.194985 6.882552 4.465196 2.441438 2.813365 1.411702 2.438901 0.000000 10.457504 10.360034 5.360924 11.516529 11.503013 6.548621 4.263413 12.699952 11.595601 12.645082 11.521959 8.974303 7.729725 5.268991 2.838455 2.448160 2.463197 1.414349 1.413488 0.000000 3.717604 4.361748 8.602383 2.203601 4.115697 7.313941 9.572106 1.093806 2.274079 4.287694 5.406330 5.049762 6.119634 8.465169 10.895187 11.907188 11.366923 13.229687 12.748949 13.626424 0.000000 2.924284 2.913309 7.620686 2.254723 3.602089 6.750698 8.980881 1.097461 2.233104 3.514081 4.561743 4.592589 5.415443 7.726437 10.224121 11.380126 10.495123 12.641413 11.856587 12.868110 1.859080 0.000000 2.900365 2.850207 6.044641 2.253676 4.490945 5.305636 7.297696 2.235616 1.097612 5.104328 5.565769 3.741438 4.180120 6.125512 8.460178 9.582358 8.731663 10.793656 10.050784 11.014044 3.164665 2.498484 0.000000 3.700479 4.319479 7.173775 2.203427 4.950756 5.938906 7.934311 2.272471 1.093857 5.725285 6.318927 4.253636 5.005639 6.961007 9.176686 10.116285 9.680792 11.388596 11.005637 11.803762 2.619538 3.160882 1.860209 0.000000 2.914091 2.863557 7.532275 3.643538 2.253980 6.709686 8.933051 3.550354 4.566496 1.097492 2.232384 4.575231 5.371551 7.664679 10.162710 11.337389 10.403589 12.587945 11.759794 12.789690 4.088823 2.923716 4.704023 5.565317 0.000000 3.715827 4.328754 8.544259 4.143841 2.204232 7.309691 9.566684 4.265050 5.400623 1.093769 2.273527 5.058971 6.106983 8.439560 10.874593 11.912772 11.307420 13.222633 12.683670 13.586377 4.432399 4.013822 5.845895 6.213704 1.860194 0.000000 3.700206 4.325920 7.088461 4.949307 2.203700 5.910019 7.908224 5.709227 6.314642 2.272521 1.093870 4.239486 4.974856 6.910627 9.131224 10.106032 9.584250 11.361679 10.902635 11.733830 6.195165 5.543617 6.533145 7.138572 3.161020 2.619371 0.000000 2.895152 2.860208 5.918535 4.500662 2.254357 5.231406 7.221608 5.132227 5.572983 2.235559 1.097571 3.696234 4.109190 6.029888 8.367170 9.517561 8.596299 10.715026 9.910800 10.900996 5.880528 4.742698 5.498722 6.537491 2.497883 3.164350 1.859859 0.000000 2.511546 3.862929 4.894086 3.071294 3.091962 2.784586 5.003399 4.580838 4.083141 4.599239 4.077541 1.095473 2.178221 4.198964 6.426685 7.250280 7.237990 8.642027 8.629912 9.265021 5.189027 5.104816 4.349249 4.412544 5.110359 5.225383 4.412701 4.317364 0.000000 2.891412 2.696789 2.429256 4.240610 4.228182 2.096869 3.967979 5.275279 4.564354 5.229785 4.512772 2.148659 1.097108 2.598269 5.100020 6.362882 5.316971 7.554540 6.701397 7.708988 6.281126 5.277376 4.037010 5.231671 5.212061 6.245656 5.190018 3.956304 3.146729 0.000000 4.462336 5.205264 3.255674 5.296296 5.307938 1.022668 2.506094 6.731092 5.866135 6.725838 5.839643 2.658840 2.080764 2.131083 3.928021 4.675584 4.913962 6.070749 6.251219 6.753560 7.478279 7.152126 5.757532 6.090605 7.127308 7.493040 6.073953 5.694635 2.575571 3.003465 0.000000 6.504303 6.981014 3.244181 7.373338 7.398145 2.451311 1.022509 8.754291 7.750574 8.758970 7.746894 4.759257 3.845523 2.080152 2.072792 2.519444 3.377238 3.926010 4.514209 4.746942 9.540238 9.135216 7.489657 7.898823 9.111879 9.566571 7.914642 7.448150 4.748606 4.404351 2.175798 0.000000 8.780295 9.203748 4.910034 9.606006 9.636755 4.712426 2.636171 10.981803 9.910057 10.993295 9.916307 7.031459 6.102783 4.030681 2.187847 1.098471 3.453798 2.174247 3.911833 3.441249 11.749513 11.382309 9.622266 9.968061 11.362284 11.785065 9.998024 9.589681 6.953827 6.565024 4.411995 2.276386 0.000000 7.507972 7.131764 2.203611 8.716079 8.674862 4.183189 2.752450 9.749440 8.758248 9.657137 8.637985 6.328785 4.972746 2.767301 2.176841 3.444722 1.091197 3.929082 2.186879 3.455670 10.756376 9.756878 8.057576 9.165892 9.647896 10.673557 9.039165 7.896384 6.926370 4.627131 4.843234 3.753597 4.352442 0.000000 10.992008 11.205508 6.434034 11.894667 11.910138 6.904786 4.596248 13.206920 12.083310 13.194988 12.061391 9.316751 8.249437 5.914735 3.443923 2.169396 3.933370 1.095483 3.436022 2.182208 14.030388 13.533103 11.672143 12.155469 13.491500 14.040055 12.150613 11.610798 9.352791 8.510340 6.780742 4.605275 2.493280 5.024514 0.000000 10.013598 9.586224 4.709461 11.197119 11.154617 6.558993 4.662402 12.211184 11.167296 12.113611 11.042749 8.805363 7.458542 5.140046 3.429787 3.909058 2.164238 3.433587 1.095705 2.177156 13.219687 12.207989 10.429252 11.515525 12.092944 13.130272 11.382316 10.265132 9.338522 7.129997 7.071964 5.486143 5.007528 2.506021 4.345223 0.000000 11.526663 11.382724 6.374342 12.591351 12.575071 7.640405 5.358241 13.755849 12.639146 13.696084 12.560174 10.062294 8.808063 6.347901 3.933397 3.441358 3.453545 2.182640 2.183225 1.094947 14.690184 13.907414 12.032283 12.840681 13.824245 14.644537 12.764070 11.914083 10.359934 8.752534 7.846260 5.820960 4.346050 4.360015 2.519519 2.514004 0.000000 0.8565817 0.0923154 0.0897130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 9819 LenP2D= 30271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.88D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 37 MxSgA2= 37. 1 Closed 1 0 1 -1214.39022786181 -1214.02445985760 0.365768004206 -1214.68912530805 -0.664665450446 -1214.83062587647 -0.141500568417 -1214.91874803372 -0.088122157258 -1214.93485918380 -0.016111150071 -1214.93729729927 -0.002438115479 -1214.93754604705 -0.000248747778 -1214.93759151444 -0.000045467390 -1214.93759511270 -0.000003598262 -1214.93763075779 -0.000035645091 -1214.93763143895 -0.000000681153 -1214.93763167919 -0.000000240245 -1214.93763298346 -0.000001304265 -1214.93763303064 -0.000000047183 -1214.93763303210 -0.000000001455 -1214.93763303225 -0.000000000153 -1214.93763303230 -0.000000000049 -1214.93763303225 0.000000000051 -1214.93763303 19 1.210636074088e+03 -5.970073363789e+03 1.983857650740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. 1.93116469e-01 -1.99719160e-01 -2.20580395e+00 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 15 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001011304 0.008578323 -0.094789599 0.015930419 -0.008602078 0.108796571 0.000987657 -0.011974385 0.063923319 -0.002184722 0.002021232 -0.006473660 -0.000140789 -0.000789017 -0.002679405 0.000222076 -0.000832391 0.015091919 -0.002124531 -0.001813121 0.009414551 -0.010615163 -0.011344813 0.005803428 -0.000536414 -0.012975963 -0.008154374 -0.013564698 0.006650538 -0.009725623 -0.008176105 0.014896207 0.006771099 -0.031785391 -0.000446547 0.003850522 0.041824114 -0.000439338 -0.001774301 -0.004515402 0.012368371 -0.067382081 -0.018606138 0.001639534 -0.012259332 -0.001172305 -0.000268601 0.001271156 -0.008436467 -0.003146070 0.014269445 0.007561086 0.002008162 -0.008582773 0.004075150 -0.001278046 0.006870749 0.011060801 -0.000479705 0.004082067 -0.000681401 -0.000545823 -0.004351587 0.007445318 0.005374306 -0.002347897 0.002300395 0.005536662 0.007150553 -0.003348137 0.000489684 -0.000441610 0.005390517 -0.004766745 0.005726771 0.001654596 0.003164285 0.001207552 0.000680099 0.000608683 -0.003527916 0.002470463 -0.008374429 -0.002092266 0.002498296 0.000935219 -0.007268214 -0.003185399 0.001029047 -0.009425843 0.000175139 0.000492961 -0.003147507 -0.001499609 0.000044527 -0.000043691 -0.003164882 0.001254827 -0.006759593 0.001931916 0.000980891 -0.004367608 0.002743113 0.000655057 -0.002783766 0.000538044 -0.000601338 0.003063233 0.005259660 -0.000050104 0.001085712 0.108796571 0.018092098 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1214.96588494490 -1214.96589811161 -0.000013166712 -1214.96589698987 0.000001121737 -1214.96589828406 -0.000001294188 -1214.96589831501 -0.000000030953 -1214.96589832227 -0.000000007258 -1214.96589832273 -0.000000000462 -1214.96589832270 0.000000000032 -1214.96589832 8 1.209764935166e+03 -5.938235716565e+03 1.968438058093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.450420 -18.754335 -18.715171 -14.063983 -14.062604 -14.011695 -14.011614 -10.053872 -9.966881 -9.966616 -9.934441 -9.934017 -9.933590 -9.933450 -9.919447 -9.916662 -9.913294 -9.911944 -9.909283 -9.906354 -6.423705 -4.640342 -4.639597 -4.638598 -0.987034 -0.896567 -0.892474 -0.874343 -0.874186 -0.841600 -0.779470 -0.721482 -0.687344 -0.683574 -0.652924 -0.604664 -0.585796 -0.573994 -0.570427 -0.561292 -0.556779 -0.547162 -0.522964 -0.502514 -0.487114 -0.464879 -0.463473 -0.445611 -0.441274 -0.420819 -0.418566 -0.412122 -0.403648 -0.394868 -0.387082 -0.378762 -0.366167 -0.352990 -0.341590 -0.336845 -0.336294 -0.326921 -0.321459 -0.313843 -0.311654 -0.310129 -0.300155 -0.288159 -0.279880 -0.239006 -0.236082 -0.233875 -0.224783 -0.220068 -0.202637 -0.202203 -0.192150 -0.067118 -0.045264 -0.034026 -0.000744 0.007115 0.008158 0.036829 0.044180 0.054693 0.055072 0.069962 0.072602 0.084318 0.089006 0.097481 0.098041 0.101339 0.117307 0.122563 0.125507 0.129398 0.133196 0.133480 0.147557 0.152775 0.154682 0.173720 0.182158 0.195498 0.196480 0.202841 0.214625 0.216186 0.216503 0.221782 0.237934 0.244433 0.251225 0.253911 0.261375 0.267731 0.276921 0.279464 0.279802 0.280790 0.293355 0.295352 0.298827 0.303517 0.306159 0.306699 0.321996 0.323387 0.324748 0.342857 0.345415 0.351045 0.357191 0.363238 0.364021 0.370604 0.379479 0.382750 0.385132 0.387128 0.392120 0.402832 0.407805 0.415567 0.422046 0.429668 0.431107 0.457673 0.468226 0.470973 0.483767 0.492110 0.501416 0.513725 0.515984 0.533569 0.549212 0.563554 0.585730 0.588169 0.599376 0.616692 0.617910 0.627011 0.630425 0.650560 0.654511 0.696456 0.705071 0.727211 0.732842 0.749907 0.767482 0.785673 0.786671 0.792405 0.793172 0.807032 0.833551 0.847243 0.863268 0.890864 0.898753 0.901532 0.908916 0.929066 0.938201 0.945310 0.956501 0.984868 1.005529 1.012325 1.022589 1.025232 1.044119 1.071078 1.089643 1.105539 1.119273 1.124374 1.173647 1.190656 1.220278 1.223105 1.226758 1.249296 1.278894 1.294678 1.320947 1.327898 1.349028 1.394975 1.440039 1.493176 1.633779 1.697064 4.759099 4.779703 4.849484 6.368952 22.282002 22.377717 22.404401 22.441985 22.451719 22.537357 22.550227 22.589001 22.592653 22.624687 22.666766 22.672883 22.763038 31.446535 31.469685 31.490823 31.494633 41.534201 41.536275 166.756040 106.132322 29.117386 29.119907 22.044883 22.044907 22.047290 22.047333 15.959579 15.957358 15.957084 15.957823 15.957872 15.957552 15.957489 15.954878 15.956193 15.953659 15.955809 15.956178 15.954551 15.603394 14.666982 14.670893 14.670130 2.337640 1.888451 2.233176 1.749030 1.954636 2.570079 1.549415 1.721400 1.703552 1.654824 1.872818 1.738687 1.783779 1.474771 1.434867 1.379378 1.402431 1.670276 1.607045 1.528515 1.380301 1.256305 1.158672 1.248998 1.232007 1.244266 1.309276 1.559055 1.537017 1.328790 1.630244 1.413570 2.005466 1.152365 1.339838 1.106208 1.487417 1.429224 1.366893 1.766244 1.401631 1.495646 1.560054 1.578453 1.598640 1.843661 2.385864 1.147587 1.961541 1.642316 1.986902 1.500266 1.971534 1.715947 1.375798 1.626692 2.733594 2.195137 1.339785 1.940203 1.754978 1.728931 1.858774 1.739945 1.393289 1.546011 1.565334 1.740541 1.534761 1.547687 1.220772 1.507069 1.381854 1.373476 1.181651 1.345491 1.659118 2.096438 1.484538 1.466840 1.854841 1.657037 1.491548 1.088713 1.342217 1.038927 1.148753 1.210035 1.214077 1.181046 1.510327 1.335987 1.258394 1.655508 1.323584 1.711517 1.452104 1.328552 1.191820 1.163141 2.057256 1.847569 1.828101 1.837661 1.501144 1.460401 1.386152 2.043565 1.704437 1.865791 1.998061 1.718323 2.018335 1.897602 2.026230 2.171279 2.188373 1.578739 1.721806 2.062001 1.425563 2.224722 1.712477 2.213891 2.175734 1.791030 2.206792 1.625597 2.460951 2.070240 3.113189 2.053097 2.641020 2.275109 2.052617 2.357734 2.137647 2.083628 2.390113 2.133744 2.900731 2.249568 2.184987 1.990168 2.494454 2.979164 2.230236 2.345425 2.681604 2.679487 2.610599 2.763247 2.779880 2.838714 2.652300 2.559759 2.808275 2.797846 2.688579 2.602569 2.707868 2.766004 2.888588 2.742885 2.810177 2.755806 2.849787 2.809687 2.925642 2.929495 2.911454 2.793469 2.799007 2.703466 2.612703 2.805934 2.588175 2.646390 2.752638 2.577295 2.731447 2.596744 2.790920 2.778646 2.724781 4.185464 2.895896 4.068162 2.929467 3.611893 3.352523 3.506356 5.027925 4.994876 11.485004 11.538561 11.496973 25.536616 57.408348 57.393567 57.395794 57.411385 57.409842 57.408165 57.406159 57.378825 57.378805 57.391882 57.396226 57.401607 57.381302 80.072079 80.072704 80.075048 80.073669 105.846162 105.846245 431.555379 1.209764935166D+03 PT6888.300S Wed Oct 4 13:29:31 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 P O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.157500 -0.649672 -0.240450 -0.430169 -0.417248 -0.464264 -0.513092 -0.412001 -0.390909 -0.389113 -0.386028 -0.628944 0.066599 0.309049 0.482678 -0.461955 -0.331184 -0.197523 -0.228066 -0.258119 0.235099 0.279485 0.251363 0.234492 0.258352 0.232183 0.234136 0.257840 0.268468 0.313022 0.296400 0.292737 0.225708 0.309504 0.229126 0.232004 0.232994 0.00000 -14.01170 -14.01161 -10.05387 -9.96688 -9.96662 -9.93444 -9.93402 -9.93359 -9.93345 -9.91945 -9.91666 -9.91329 -9.91194 -9.90928 -9.90635 -6.42371 -4.64034 -4.63960 -4.63860 -0.98703 -0.89657 -0.89247 -0.87434 -0.87419 -0.84160 -0.77947 -0.72148 -0.68734 -0.68357 -0.65292 -0.60466 -0.58580 -0.57399 -0.57043 -0.56129 -0.55678 -0.54716 -0.52296 -0.50251 -0.48711 -0.46488 -0.46347 -0.44561 -0.44127 -0.42082 -0.41857 -0.41212 -0.40365 -0.39487 -0.38708 -0.37876 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74225 1.22729 0.95454 1.02591 1.02208 0.38201 1.83062 1.82944 1.83084 0.16496 0.16610 0.16429 0.58101 0.55426 0.58638 0.34528 0.34385 0.16856 1.13271 0.85910 0.95739 1.02276 1.19076 1.16787 0.95151 0.50843 0.50278 0.36450 1.13251 0.85919 0.97375 0.85753 1.30061 1.06513 1.01867 0.44399 0.39382 0.21761 1.15994 0.83020 0.86992 0.93107 0.92050 0.86627 1.08635 0.20240 0.11588 0.42604 1.15995 0.83019 0.87044 0.93210 0.91244 0.89425 1.06416 0.19354 0.16994 0.38073 1.15912 0.83117 0.82491 0.72204 0.96870 1.17599 0.98357 0.14240 0.47341 0.15959 1.15909 0.83118 0.81902 0.74615 0.96691 1.18387 0.97943 0.15607 0.48275 0.16836 1.17432 0.81433 0.75286 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0.14217 0.24307 -0.00972 0.51395 0.23798 0.50965 0.23736 0.50820 0.22797 0.51424 0.24010 0.50924 0.23492 0.51401 0.23782 0.51421 0.24005 0.50838 0.22874 0.50486 0.22964 0.49958 0.18260 0.49590 0.20425 0.49878 0.20879 0.51585 0.26864 0.50581 0.18684 0.51586 0.25633 0.51538 0.25562 0.51542 0.25368 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 P O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.080342 -0.657803 -0.262811 -0.408558 -0.407761 -0.440910 -0.492835 -0.390194 -0.400175 -0.394000 -0.398558 -0.621469 0.053905 0.299930 0.482612 -0.448232 -0.338104 -0.196713 -0.213342 -0.254715 0.248068 0.252996 0.263837 0.245655 0.255845 0.248170 0.245734 0.262883 0.265507 0.317825 0.299853 0.292430 0.215517 0.307349 0.227817 0.229002 0.230904 0.00000 6.54294293e-01 3.62582881e-01 -1.82904023e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6631 0.9216 -4.6490 5.0227 -105.4494 -121.8284 -124.5229 2.7666 -8.4998 0.6866 11.8175 -4.5615 -7.2560 2.7666 -8.4998 0.6866 87.0011 2.5975 9.7151 -32.4676 13.3909 27.1219 93.0274 16.2860 7.1359 -19.9479 -12099.0161 -1163.0549 -680.9874 -385.9959 -149.7028 -580.0270 -31.2800 -40.3793 -65.5707 -2507.3435 -2406.0756 -332.4050 -18.3762 12.4542 -179.6954 0 -1214.9658983 9.79E-9 1.768E-5 8.7860158,-3.3913583,-5.3946575,2.0569115,-6.319429,0.5104702 C01 [X(C13H17N4O2P1)] 0.6542943 0.3625829 -1.8290402 @ -0.000040379 0.000029872 -0.000033498 0.000004146 -0.000000031 -0.000014939 0.000004788 0.000004267 -0.000045277 0.000008731 -0.000016610 0.000027052 0.000046434 -0.000012406 0.000095005 0.000001078 -0.000001174 -0.000014413 -0.000008177 -0.000011677 -0.000014819 -0.000000021 0.000012331 -0.000003196 -0.000006917 0.000020995 0.000001014 -0.000005638 0.000015429 -0.000035466 -0.000010463 -0.000073874 -0.000041288 0.000001037 -0.000001729 -0.000015309 -0.000003016 0.000002562 0.000023497 0.000003972 0.000005962 0.000060621 0.000010395 0.000008266 0.000004708 -0.000007254 0.000002392 -0.000007557 -0.000007240 -0.000005068 -0.000008142 0.000003665 0.000001002 -0.000003559 0.000000620 0.000002522 0.000001088 0.000000314 0.000002657 -0.000006922 0.000000187 -0.000009867 0.000008463 0.000000393 -0.000004219 0.000007282 -0.000002840 -0.000003644 0.000004028 0.000004509 -0.000001667 0.000001235 0.000002969 0.000002916 0.000010312 -0.000006883 -0.000000036 0.000013942 -0.000001633 0.000005205 0.000000022 0.000001766 0.000013519 0.000002740 0.000003921 0.000006392 0.000003350 -0.000000391 0.000000568 -0.000003515 -0.000002334 -0.000007775 -0.000000983 0.000001554 0.000001244 0.000000471 -0.000000752 0.000000295 -0.000002540 0.000000427 0.000004795 -0.000000959 -0.000000465 0.000000711 -0.000004422 0.000002737 0.000003390 -0.000004169 0.000000758 0.000002485 -0.000003856 275.13846099999984 AuxInfo=1/0/N:20,18,19,16,17,13,8,9,10,11,12,15,14,6,7,4,5,3,2,1/E:(2,3)(4,5)(7,8,9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,18.1,19.1,20.4/rA:37P4O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s4;s4s8;s5;s5s10;s1;s6s12;s3s6s7;s7;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s6;s7;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000108291 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H17N4O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.13846099999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,13,8,9,10,11,12,15,14,6,7,4,5,3,2,1/E:(2,3)(4,5)(7,8,9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,18.1,19.1,20.4/rA:37P4O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s4;s4s8;s5;s5s10;s1;s6s12;s3s6s7;s7;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s6;s7;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15980.inp" -scrdir="/scratch/" chk=000108291-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 000108291 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 31 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000054 0.110407 0.028466 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.671814e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1545.0668120449 242 560 242 77 77 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.13846099999984 AuxInfo=1/0/N:20,18,19,16,17,13,8,9,10,11,12,15,14,6,7,4,5,3,2,1/E:(2,3)(4,5)(7,8,9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,18.1,19.1,20.4/rA:37P4O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s4;s4s8;s5;s5s10;s1;s6s12;s3s6s7;s7;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s6;s7;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.618564 0.000000 5.304804 5.008821 0.000000 1.800357 2.905807 6.545238 0.000000 1.801905 2.901446 6.518887 2.752353 0.000000 4.092065 4.545170 2.346794 5.124166 5.127165 0.000000 6.405456 6.644722 2.365377 7.407143 7.412361 2.343858 0.000000 2.835129 3.318552 7.599241 1.519745 3.580852 6.460406 8.706390 0.000000 2.822145 3.285980 6.685822 1.520440 4.147894 5.584786 7.694537 1.516035 0.000000 2.831313 3.288598 7.530111 3.608832 1.520627 6.439402 8.682957 3.856070 4.816599 0.000000 2.819782 3.286236 6.597918 4.155183 1.521167 5.546358 7.656794 4.817350 5.422030 1.515707 0.000000 1.821172 2.896106 4.186442 2.855097 2.862643 2.442488 4.785258 4.255392 3.717884 4.251174 3.696857 0.000000 2.754040 3.167651 2.822836 3.949404 3.947253 1.394394 3.655983 5.213418 4.472828 5.187248 4.432813 1.363734 0.000000 5.197097 5.291493 1.260491 6.315618 6.307878 1.423484 1.396418 7.542131 6.591849 7.501526 6.534045 3.735507 2.460768 0.000000 7.716480 7.795639 3.004804 8.751300 8.748003 3.725563 1.426687 9.998868 8.944909 9.961488 8.891074 6.163592 4.965311 2.532933 0.000000 8.823894 9.053611 4.402325 9.757993 9.770868 4.739870 2.427575 11.069497 9.985249 11.054747 9.959476 7.161813 6.080070 3.764879 1.421234 0.000000 8.136107 7.930354 2.921539 9.276503 9.249943 4.454097 2.504733 10.399593 9.359848 10.327852 9.264570 6.784254 5.471067 3.058189 1.420021 2.458101 0.000000 10.128523 10.250317 5.400130 11.092325 11.097961 6.072066 3.730111 12.367860 11.257423 12.341668 11.218122 8.509776 7.374928 4.977318 2.454896 1.409169 2.837915 0.000000 9.538604 9.279534 4.283468 10.673516 10.644699 5.849600 3.772993 11.776090 10.709934 11.699353 10.609672 8.194984 6.882552 4.465196 2.441438 2.813365 1.411701 2.438901 0.000000 10.457505 10.360035 5.360924 11.516530 11.503013 6.548622 4.263413 12.699952 11.595602 12.645083 11.521960 8.974303 7.729725 5.268992 2.838456 2.448160 2.463197 1.414349 1.413488 0.000000 3.717605 4.361748 8.602383 2.203601 4.115697 7.313941 9.572107 1.093806 2.274079 4.287694 5.406330 5.049762 6.119634 8.465169 10.895187 11.907188 11.366924 13.229687 12.748949 13.626425 0.000000 2.924284 2.913309 7.620686 2.254723 3.602089 6.750698 8.980882 1.097461 2.233104 3.514081 4.561743 4.592590 5.415443 7.726437 10.224121 11.380126 10.495124 12.641412 11.856586 12.868110 1.859081 0.000000 2.900366 2.850207 6.044641 2.253676 4.490945 5.305636 7.297697 2.235616 1.097612 5.104328 5.565769 3.741438 4.180121 6.125512 8.460178 9.582358 8.731663 10.793655 10.050784 11.014045 3.164665 2.498483 0.000000 3.700480 4.319479 7.173775 2.203427 4.950756 5.938906 7.934312 2.272470 1.093857 5.725285 6.318926 4.253635 5.005640 6.961007 9.176686 10.116285 9.680792 11.388596 11.005637 11.803762 2.619538 3.160882 1.860209 0.000000 2.914090 2.863556 7.532274 3.643537 2.253980 6.709686 8.933051 3.550353 4.566495 1.097493 2.232384 4.575231 5.371551 7.664678 10.162709 11.337388 10.403589 12.587944 11.759794 12.789690 4.088822 2.923716 4.704022 5.565316 0.000000 3.715826 4.328754 8.544258 4.143841 2.204232 7.309691 9.566684 4.265049 5.400622 1.093769 2.273527 5.058971 6.106983 8.439560 10.874593 11.912771 11.307420 13.222632 12.683670 13.586378 4.432398 4.013822 5.845894 6.213703 1.860194 0.000000 3.700206 4.325920 7.088461 4.949307 2.203701 5.910019 7.908224 5.709226 6.314642 2.272521 1.093870 4.239487 4.974856 6.910627 9.131224 10.106032 9.584251 11.361679 10.902634 11.733831 6.195165 5.543617 6.533145 7.138571 3.161020 2.619370 0.000000 2.895151 2.860207 5.918534 4.500662 2.254358 5.231405 7.221608 5.132226 5.572983 2.235560 1.097571 3.696235 4.109189 6.029887 8.367170 9.517560 8.596299 10.715025 9.910799 10.900996 5.880528 4.742697 5.498722 6.537490 2.497883 3.164350 1.859859 0.000000 2.511546 3.862929 4.894085 3.071294 3.091962 2.784586 5.003400 4.580838 4.083142 4.599239 4.077541 1.095473 2.178221 4.198963 6.426685 7.250280 7.237990 8.642027 8.629912 9.265021 5.189028 5.104816 4.349249 4.412544 5.110359 5.225382 4.412701 4.317364 0.000000 2.891412 2.696788 2.429256 4.240610 4.228182 2.096869 3.967980 5.275279 4.564355 5.229785 4.512772 2.148659 1.097108 2.598269 5.100020 6.362882 5.316971 7.554540 6.701397 7.708989 6.281126 5.277376 4.037010 5.231671 5.212061 6.245655 5.190018 3.956303 3.146729 0.000000 4.462336 5.205264 3.255674 5.296296 5.307939 1.022668 2.506094 6.731092 5.866135 6.725839 5.839643 2.658840 2.080765 2.131083 3.928021 4.675584 4.913962 6.070748 6.251219 6.753560 7.478280 7.152127 5.757533 6.090606 7.127308 7.493040 6.073954 5.694635 2.575571 3.003466 0.000000 6.504304 6.981013 3.244182 7.373338 7.398145 2.451311 1.022509 8.754290 7.750574 8.758970 7.746894 4.759256 3.845523 2.080153 2.072792 2.519445 3.377239 3.926010 4.514209 4.746943 9.540238 9.135216 7.489657 7.898823 9.111878 9.566571 7.914642 7.448150 4.748606 4.404351 2.175798 0.000000 8.780295 9.203747 4.910034 9.606006 9.636755 4.712426 2.636171 10.981803 9.910058 10.993295 9.916307 7.031458 6.102783 4.030681 2.187847 1.098472 3.453798 2.174247 3.911833 3.441250 11.749513 11.382309 9.622266 9.968061 11.362283 11.785065 9.998024 9.589680 6.953827 6.565024 4.411995 2.276386 0.000000 7.507972 7.131763 2.203611 8.716079 8.674862 4.183189 2.752450 9.749439 8.758248 9.657137 8.637985 6.328784 4.972746 2.767301 2.176841 3.444722 1.091198 3.929082 2.186879 3.455671 10.756376 9.756878 8.057576 9.165893 9.647896 10.673557 9.039165 7.896383 6.926370 4.627131 4.843234 3.753597 4.352442 0.000000 10.992009 11.205508 6.434035 11.894668 11.910138 6.904787 4.596247 13.206920 12.083311 13.194989 12.061391 9.316750 8.249437 5.914735 3.443924 2.169396 3.933370 1.095483 3.436022 2.182207 14.030388 13.533104 11.672143 12.155469 13.491500 14.040055 12.150614 11.610798 9.352791 8.510340 6.780742 4.605275 2.493281 5.024514 0.000000 10.013598 9.586224 4.709461 11.197119 11.154617 6.558994 4.662402 12.211184 11.167297 12.113611 11.042749 8.805363 7.458542 5.140047 3.429787 3.909057 2.164237 3.433586 1.095704 2.177156 13.219687 12.207989 10.429252 11.515526 12.092943 13.130272 11.382317 10.265132 9.338522 7.129998 7.071964 5.486143 5.007528 2.506021 4.345222 0.000000 11.526664 11.382724 6.374343 12.591352 12.575071 7.640405 5.358241 13.755849 12.639147 13.696085 12.560174 10.062293 8.808064 6.347901 3.933397 3.441358 3.453545 2.182640 2.183226 1.094947 14.690184 13.907414 12.032283 12.840681 13.824245 14.644537 12.764070 11.914083 10.359934 8.752535 7.846260 5.820961 4.346051 4.360015 2.519518 2.514004 0.000000 C13H17N4O2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.13846099999984 AuxInfo=1/0/N:20,18,19,16,17,13,8,9,10,11,12,15,14,6,7,4,5,3,2,1/E:(2,3)(4,5)(7,8,9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,18.1,19.1,20.4/rA:37P4O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s4;s4s8;s5;s5s10;s1;s6s12;s3s6s7;s7;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s6;s7;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8565818 0.0923154 0.0897130 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= 12561 NPrTT= 63305 LenC2= 9819 LenP2D= 30271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.88D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 227 227 227 228 228 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1214.41743208543 -1213.77392310947 0.643508975955 -1214.63361611132 -0.859693001851 -1214.82866245909 -0.195046347761 -1214.89739186963 -0.068729410545 -1214.95962476123 -0.062232891597 -1214.96504159875 -0.005416837523 -1214.96587815762 -0.000836558872 -1214.96601303116 -0.000134873538 -1214.96602499993 -0.000011968772 -1214.96603050320 -0.000005503271 -1214.96584010229 0.000190400913 -1214.96583935689 0.000000745403 -1214.96584045162 -0.000001094736 -1214.96584215307 -0.000001701444 -1214.96584227958 -0.000000126515 -1214.96584228269 -0.000000003109 -1214.96584228290 -0.000000000204 -1214.96584228293 -0.000000000031 -1214.96584228292 0.000000000005 -1214.96584228 20 1.209765096959e+03 -5.938235635451e+03 1.968437884164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 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= 660000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 6.18D+02 1.82D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.26D+02 2.32D+00. 111 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 4.94D-01 8.88D-02. 111 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 3.05D-04 1.94D-03. 84 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 5.59D-08 2.46D-05. 12 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 3.16D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 8.06D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.18D-14 Solved reduced A of dimension 542 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.127 0.348 139.936 6.321 4.292 168.864 520.692 1.002 210.786 24.308 16.821 388.164 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2885.400S Wed Oct 4 13:41:40 2017 -76.45042 -18.75434 -18.71516 -14.06398 -14.06260 -14.01170 -14.01160 -10.05387 -9.96688 -9.96663 -9.93445 -9.93402 -9.93360 -9.93345 -9.91945 -9.91666 -9.91330 -9.91194 -9.90928 -9.90635 -6.42371 -4.64034 -4.63960 -4.63860 -0.98703 -0.89657 -0.89247 -0.87435 -0.87419 -0.84160 -0.77947 -0.72149 -0.68734 -0.68357 -0.65293 -0.60467 -0.58580 -0.57399 -0.57043 -0.56130 -0.55678 -0.54716 -0.52296 -0.50252 -0.48711 -0.46488 -0.46347 -0.44561 -0.44128 -0.42082 -0.41857 -0.41213 -0.40365 -0.39487 -0.38708 -0.37876 -0.36617 -0.35299 -0.34159 -0.33685 -0.33629 -0.32692 -0.32146 -0.31385 -0.31165 -0.31013 -0.30016 -0.28816 -0.27988 -0.23900 -0.23608 -0.23387 -0.22478 -0.22007 -0.20264 -0.20220 -0.19215 -0.06712 -0.04526 -0.03403 -0.00075 0.00711 0.00816 0.03682 0.04420 0.05468 0.05509 0.06997 0.07260 0.08432 0.08899 0.09748 0.09804 0.10134 0.11729 0.12256 0.12550 0.12939 0.13319 0.13348 0.14755 0.15277 0.15468 0.17372 0.18216 0.19549 0.19648 0.20285 0.21463 0.21618 0.21648 0.22179 0.23791 0.24440 0.25123 0.25392 0.26138 0.26770 0.27690 0.27946 0.27980 0.28076 0.29332 0.29534 0.29882 0.30351 0.30613 0.30670 0.32197 0.32336 0.32474 0.34288 0.34538 0.35104 0.35718 0.36321 0.36397 0.37059 0.37947 0.38275 0.38512 0.38714 0.39216 0.40283 0.40782 0.41552 0.42204 0.42966 0.43110 0.45771 0.46822 0.47097 0.48376 0.49208 0.50141 0.51373 0.51602 0.53355 0.54924 0.56354 0.58573 0.58817 0.59937 0.61668 0.61790 0.62704 0.63040 0.65059 0.65452 0.69645 0.70511 0.72721 0.73283 0.74991 0.76748 0.78569 0.78667 0.79240 0.79320 0.80701 0.83353 0.84723 0.86326 0.89087 0.89874 0.90154 0.90891 0.92906 0.93820 0.94532 0.95651 0.98485 1.00554 1.01232 1.02259 1.02523 1.04408 1.07112 1.08964 1.10555 1.11927 1.12437 1.17361 1.19064 1.22027 1.22310 1.22675 1.24931 1.27888 1.29467 1.32090 1.32788 1.34901 1.39493 1.44001 1.49315 1.63383 1.69705 4.75910 4.77971 4.84948 6.36896 22.28200 22.37772 22.40439 22.44198 22.45171 22.53736 22.55023 22.58899 22.59264 22.62469 22.66677 22.67287 22.76304 31.44653 31.46969 31.49083 31.49463 41.53420 41.53629 166.75604 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 P O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.080556 -0.657919 -0.262825 -0.408585 -0.407690 -0.440810 -0.492843 -0.390108 -0.400259 -0.394022 -0.398605 -0.621381 0.053420 0.299915 0.482698 -0.448192 -0.338136 -0.196705 -0.213355 -0.254739 0.247991 0.253032 0.263782 0.245723 0.255835 0.248169 0.245769 0.262880 0.265500 0.318090 0.299857 0.292438 0.215506 0.307292 0.227808 0.228997 0.230916 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 P O O N N N N C C C C C C C C C C C C C 1.080556 -0.657919 -0.262825 -0.408585 -0.407690 -0.140953 -0.200404 0.110915 0.109246 0.109982 0.110044 -0.355881 0.371510 0.299915 0.482698 -0.232686 -0.030844 0.031102 0.015642 -0.023824 0.00000 6.81942645e-01 -1.37425871e-01 -1.84956639e+00 3.51127260e+02 3.48022541e-01 1.39935831e+02 6.32063663e+00 4.29248052e+00 1.68864229e+02 -11.5510 -4.9243 -0.0020 -0.0018 -0.0014 5.6249 11.3037 21.2961 27.8417 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.1376 21.1599 27.0319 38.0023 52.2531 55.8518 73.1214 101.7950 117.7453 119.6203 150.6873 156.9692 191.5436 206.3203 224.4531 244.4459 246.5700 314.4660 324.5719 338.6181 367.3992 391.8618 399.0081 407.4065 452.7264 481.2560 534.8567 561.2250 591.5616 607.6492 618.5366 635.1809 695.8154 698.1519 717.4679 767.0494 783.1697 795.0895 802.2959 807.8718 808.7466 816.8605 833.8971 840.0896 879.6502 886.1084 916.2486 972.2037 972.4750 984.4653 985.5302 993.1158 1000.5195 1002.9361 1012.8274 1028.9771 1062.7683 1071.0946 1091.4581 1105.9204 1112.5722 1114.0893 1118.3734 1148.8501 1152.4620 1153.6161 1173.3410 1185.6656 1190.5185 1229.9737 1235.5835 1240.6290 1273.5491 1285.8071 1322.1504 1384.3782 1428.9502 1440.7225 1443.9210 1454.7951 1456.3322 1460.2078 1486.8882 1519.0847 1603.9032 1616.4301 1639.1111 1673.9224 3070.8106 3072.0223 3076.5186 3078.5332 3104.2913 3134.1656 3139.8789 3146.0831 3149.6733 3167.0292 3180.7750 3181.6210 3196.7484 3197.8744 3198.7656 3519.7207 3530.5976 4.0189 4.3825 3.7693 4.8002 4.2775 4.0416 5.1703 4.3064 3.9773 3.5520 6.3028 4.8353 5.0659 2.2707 6.6387 3.0978 3.1457 3.8103 4.8629 6.3158 5.9634 5.2326 5.7327 2.9224 5.5167 1.7237 2.0547 8.2874 7.1737 6.1372 6.3326 1.2236 1.9932 11.0549 6.9825 1.6864 7.7076 9.1428 1.1812 1.1232 1.6702 4.4069 5.4694 1.2716 4.3677 4.3715 1.4222 7.2663 1.4220 6.0418 1.0700 1.0911 1.3071 5.0689 1.1659 2.1596 1.2389 1.2472 1.5583 1.3104 1.3200 1.2843 1.3444 1.3836 1.9182 1.8314 1.0516 1.3592 1.1269 3.3294 3.2844 2.3879 2.3936 1.2752 1.4415 5.9263 2.2178 1.0782 1.0763 1.9105 1.1782 1.1763 2.3682 2.0625 5.0220 6.0029 7.6924 4.3889 1.0488 1.0486 1.0606 1.0607 1.0892 1.0866 1.0949 1.0932 1.0906 1.0998 1.1173 1.1177 1.0950 1.1175 1.1175 1.0770 1.0762 0.0002 0.0012 0.0016 0.0041 0.0069 0.0074 0.0163 0.0263 0.0325 0.0299 0.0843 0.0702 0.1095 0.0569 0.1971 0.1091 0.1127 0.2220 0.3018 0.4267 0.4743 0.4734 0.5377 0.2858 0.6662 0.2352 0.3463 1.5379 1.4791 1.3351 1.4275 0.2909 0.5686 3.1747 2.1177 0.5846 2.7854 3.4054 0.4480 0.4319 0.6436 1.7325 2.2408 0.5287 1.9912 2.0223 0.7035 4.0465 0.7923 3.4500 0.6123 0.6340 0.7709 3.0041 0.7047 1.3472 0.8244 0.8430 1.0938 0.9443 0.9627 0.9392 0.9908 1.0760 1.5011 1.4360 0.8530 1.1258 0.9410 2.9676 2.9543 2.1654 2.2873 1.2421 1.4846 6.6918 2.6682 1.3186 1.3221 2.3823 1.4723 1.4777 3.0848 2.8042 7.6117 9.2411 12.1767 7.2456 5.8271 5.8304 5.9147 5.9228 6.1842 6.2888 6.3597 6.3751 6.3743 6.4994 6.6604 6.6658 6.5932 6.7332 6.7372 7.8607 7.9042 0.1338 1.3978 1.1465 0.6006 1.9821 3.3483 8.4927 2.5620 5.4761 2.3050 12.0603 9.4889 0.0787 7.0647 30.1129 0.0654 2.5913 1.5611 0.1032 0.7950 6.2031 9.1573 36.0123 0.0270 20.6360 17.0875 12.3493 62.3619 100.3148 7.6889 18.5778 67.2847 50.3386 13.6849 99.9311 91.4966 0.1204 17.3561 3.0339 25.4719 141.1851 109.6203 3.9270 0.1953 194.0649 207.4269 13.9903 30.2142 2.0112 2.8249 2.0639 13.0109 2.0355 19.3119 49.0442 3.8441 1.3100 11.3981 19.7386 6.7924 3.5055 20.0561 5.4878 0.0703 116.9495 59.7049 1.3061 5.3143 5.1874 58.8699 145.6529 461.2872 3.2727 197.2736 61.6545 74.3965 39.2010 5.3435 8.3971 384.3484 1.2139 7.5222 52.2128 689.0800 73.2185 80.9298 329.3579 263.9349 8.2361 19.7305 40.1919 25.2496 18.2826 0.1317 7.1950 28.1024 21.1919 26.2362 0.5234 1.2515 8.3297 9.6740 20.2670 4.2786 20.6122 15 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.05 -0.01 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