Gaussian 09 GINC-KIMIK2025 CBGUSER 000256809 EM64L-G09RevD.01 23-Feb-2018 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 262.15679999999986 0 1 AuxInfo=1/0/N:19,20,16,12,13,10,11,17,18,8,9,14,15,7,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1,20.1/rA:35O1O1O1O1NNN2C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;;;s8;s9;s1s5s10;s2s6s11;s12s13;s3s10;s4s11;s17;s18;s10;s10;s11;s11;s5;s6;s12;s13;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25141.inp" -scrdir="/scratch/" chk=000256809.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 000256809 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 8 9 10 10 10 10 11 11 11 11 12 12 13 13 16 17 18 19 19 19 20 20 20 14 15 17 18 8 14 25 9 15 26 8 9 12 13 14 17 21 22 15 18 23 24 16 27 16 28 29 19 20 30 31 32 33 34 35 1.2147 1.2147 1.2104 1.2104 1.426 1.4046 1.0442 1.426 1.4046 1.0442 1.3717 1.3717 1.4086 1.4086 1.5196 1.5171 1.1148 1.1155 1.5196 1.5171 1.1155 1.1148 1.3954 1.0934 1.3954 1.0934 1.0922 1.4945 1.4945 1.0983 1.1009 1.1028 1.0983 1.1009 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 9 9 15 8 5 5 7 6 6 7 14 14 14 17 17 21 15 15 15 18 18 23 8 8 16 9 9 16 1 1 5 2 2 6 12 12 13 3 3 10 4 4 11 17 17 17 30 30 31 18 18 18 33 33 34 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 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 19 19 19 20 20 20 20 20 20 14 25 25 15 26 26 9 7 12 12 7 13 13 17 21 22 21 22 22 18 23 24 23 24 24 16 27 27 16 28 28 5 10 10 6 11 11 13 29 29 10 19 19 11 20 20 30 31 32 31 32 32 33 34 35 34 35 35 125.0375 115.5001 119.2789 125.0361 115.4998 119.279 117.5236 112.8701 124.254 122.8728 112.8704 124.2533 122.8731 115.7869 107.1893 108.7069 111.5983 108.5776 104.3441 115.7865 108.7076 107.1892 108.5773 111.5983 104.3444 117.9852 120.7453 121.2694 117.9851 120.745 121.2698 123.6341 121.22 115.1069 123.6339 121.2206 115.1064 120.7602 119.6198 119.62 121.217 123.004 115.7674 121.2169 123.004 115.7675 112.6347 111.5564 111.1951 107.0972 107.2591 106.7859 112.6348 111.5564 111.1951 107.0972 107.2592 106.7858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 25 25 8 8 25 25 15 15 26 26 9 9 26 26 9 9 8 8 5 5 7 7 6 6 7 7 17 17 21 21 22 22 14 14 21 21 22 22 18 18 23 23 24 24 15 15 23 23 24 24 8 8 27 27 9 9 28 28 3 3 3 10 10 10 4 4 4 11 11 11 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 8 8 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 7 12 7 12 1 10 1 10 7 13 7 13 2 11 2 11 5 12 6 13 16 27 16 27 16 28 16 28 1 5 1 5 1 5 3 19 3 19 3 19 2 6 2 6 2 6 4 20 4 20 4 20 13 29 13 29 12 29 12 29 30 31 32 30 31 32 33 34 35 33 34 35 -178.7555 1.8829 -3.7368 176.9016 0.7476 -177.0021 -174.0974 8.1529 -178.7223 1.9199 -3.7243 176.9179 0.7389 -177.0085 -174.0847 8.168 -179.3446 0.0271 -179.3375 0.0305 179.2444 -0.882 -0.0551 179.8185 179.2383 -0.8913 -0.0572 179.8132 134.4865 -47.7043 9.2202 -172.9706 -103.0233 74.7859 46.7296 -134.4713 169.7045 -11.4965 -75.829 102.97 134.479 -47.7141 -103.031 74.7759 9.2131 -172.98 46.726 -134.4767 -75.833 102.9643 169.7002 -11.5025 0.0262 -179.9742 -179.8467 0.1528 0.0268 -179.9728 -179.8429 0.1576 124.7834 -114.7388 4.3546 -53.9918 66.486 -174.4206 124.7837 -114.7384 4.3549 -53.9898 66.4881 -174.4187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9180 LenP2D= 28960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.06D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00140 0.00534 0.00602 0.00689 0.00740 0.00839 0.01182 0.01348 0.01501 0.01610 0.01662 0.01775 0.01941 0.02025 0.02065 0.02098 0.02123 0.02150 0.02396 0.02652 0.02814 0.03474 0.03781 0.04339 0.04438 0.06360 0.06407 0.06936 0.07284 0.07467 0.07543 0.10209 0.10926 0.13980 0.14798 0.15461 0.15987 0.15996 0.16000 0.16000 0.16000 0.16000 0.16018 0.16028 0.16088 0.16375 0.21158 0.22010 0.22093 0.22590 0.23193 0.23444 0.23553 0.24757 0.24970 0.24989 0.24999 0.25000 0.25019 0.25256 0.27732 0.28762 0.29707 0.30584 0.31941 0.32011 0.32083 0.32127 0.32739 0.33253 0.33363 0.33417 0.33484 0.33592 0.33616 0.33872 0.33950 0.34080 0.34423 0.34571 0.36437 0.40953 0.41090 0.41592 0.41776 0.42311 0.43773 0.44776 0.44916 0.46088 0.49367 0.50117 0.51507 0.61843 0.86847 0.94054 0.97789 0.99794 RFO step: Lambda=-4.30365242D-08. 1 2 0.00072766 0.00000031 0.00000019 0.00000002 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 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 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 2.39578 2.39578 2.39019 2.39019 2.67705 2.61354 1.95939 2.67705 2.61353 1.95938 2.57491 2.57491 2.68317 2.68317 2.92337 2.89454 2.08298 2.10063 2.92336 2.89453 2.10064 2.08297 2.66718 2.05996 2.66718 2.05996 2.06946 2.86613 2.86613 2.08963 2.09314 2.07967 2.08963 2.09315 2.07967 2.23155 2.01188 2.03828 2.23157 2.01186 2.03827 2.06815 1.96755 2.16690 2.14872 1.96755 2.16690 2.14873 2.07602 1.86266 1.86165 1.93558 1.86312 1.85181 2.07598 1.86169 1.86266 1.86307 1.93563 1.85181 2.04295 2.09564 2.14459 2.04294 2.09564 2.14461 2.18636 2.08172 2.01436 2.18636 2.08174 2.01433 2.11489 2.08415 2.08415 2.12744 2.12165 2.03400 2.12742 2.12168 2.03400 1.93606 1.91147 1.92777 1.86248 1.92131 1.90337 1.93605 1.91149 1.92777 1.86248 1.92131 1.90337 -3.12768 0.01839 -0.04670 3.09937 0.00880 -3.09110 -3.07139 0.11190 -3.12751 0.01855 -0.04682 3.09923 0.00868 -3.09061 -3.07122 0.11268 -3.13645 0.00072 -3.13648 0.00070 3.13530 -0.00849 -0.00137 3.13803 3.13532 -0.00849 -0.00136 3.13802 2.62285 -0.55777 0.41869 -2.76193 -1.55513 1.54743 0.62119 -2.53527 2.79023 -0.36622 -1.48327 1.64347 2.62393 -0.55726 -1.55411 1.54788 0.41973 -2.76145 0.62143 -2.53479 -1.48302 1.64395 2.79048 -0.36574 0.00063 -3.14095 -3.13870 0.00290 0.00064 -3.14096 -3.13867 0.00292 2.30411 -1.92778 0.16881 -0.82267 1.22862 -2.95797 2.30419 -1.92770 0.16891 -0.82283 1.22847 -2.95812 -0.00001 -0.00001 0.00004 0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00002 -0.00003 -0.00003 0.00004 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 -0.00001 0.00009 0.00007 0.00003 0.00016 -0.00028 0.00006 0.00001 0.00005 0.00005 0.00016 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00012 0.00005 0.00007 -0.00012 0.00004 0.00008 -0.00003 0.00006 0.00000 -0.00003 -0.00005 0.00006 -0.00003 0.00006 0.00000 -0.00003 -0.00005 0.00006 0.00032 0.00000 0.00021 -0.00012 -0.00024 0.00006 -0.00012 0.00018 0.00030 -0.00002 0.00028 -0.00004 -0.00002 -0.00031 -0.00001 -0.00030 -0.00024 0.00008 -0.00023 0.00009 0.00020 0.00015 -0.00016 -0.00021 0.00019 0.00014 -0.00016 -0.00021 -0.00060 -0.00088 -0.00046 -0.00074 -0.00068 -0.00096 0.00134 0.00142 0.00115 0.00123 0.00139 0.00147 -0.00119 -0.00092 -0.00126 -0.00098 -0.00104 -0.00077 0.00117 0.00120 0.00124 0.00127 0.00099 0.00102 0.00008 0.00007 0.00013 0.00012 0.00007 0.00008 0.00012 0.00013 -0.00092 -0.00095 -0.00084 -0.00101 -0.00103 -0.00092 -0.00096 -0.00098 -0.00087 -0.00098 -0.00101 -0.00090 -0.00002 -0.00002 0.00007 0.00007 -0.00002 0.00003 0.00001 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00005 0.00003 0.00003 0.00004 -0.00004 0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00001 0.00005 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00028 0.00003 -0.00005 -0.00007 -0.00009 -0.00014 0.00034 -0.00012 0.00004 -0.00001 -0.00015 -0.00015 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00003 -0.00001 -0.00003 0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00014 -0.00006 -0.00009 0.00017 -0.00009 -0.00009 -0.00001 -0.00006 -0.00002 0.00005 0.00007 -0.00003 0.00000 -0.00008 -0.00001 0.00005 0.00007 -0.00003 -0.00016 -0.00011 -0.00028 -0.00023 0.00016 0.00041 0.00028 0.00052 -0.00037 -0.00028 -0.00001 0.00007 0.00022 -0.00022 -0.00014 -0.00058 0.00005 0.00000 0.00010 0.00002 -0.00007 -0.00003 -0.00001 0.00002 -0.00012 -0.00008 -0.00003 0.00001 0.00192 0.00169 0.00177 0.00155 0.00194 0.00172 -0.00136 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-0.00002 0.00002 0.00002 0.00003 -0.00003 -0.00003 -0.00001 0.00002 0.00002 0.00003 0.00016 -0.00011 -0.00007 -0.00034 -0.00007 0.00047 0.00016 0.00070 -0.00007 -0.00031 0.00027 0.00003 0.00019 -0.00053 -0.00015 -0.00088 -0.00019 0.00008 -0.00012 0.00011 0.00013 0.00012 -0.00017 -0.00018 0.00007 0.00006 -0.00019 -0.00021 0.00132 0.00081 0.00131 0.00080 0.00127 0.00076 -0.00002 0.00012 0.00000 0.00014 -0.00002 0.00013 -0.00076 -0.00008 -0.00071 -0.00003 -0.00070 -0.00003 -0.00075 -0.00079 -0.00074 -0.00078 -0.00073 -0.00077 0.00008 0.00009 0.00009 0.00010 0.00009 0.00008 0.00010 0.00010 0.00012 0.00012 0.00015 -0.00002 -0.00002 0.00000 0.00004 0.00003 0.00005 0.00008 0.00007 0.00008 2.39577 2.39577 2.39023 2.39023 2.67705 2.61355 1.95940 2.67705 2.61355 1.95941 2.57491 2.57491 2.68317 2.68318 2.92336 2.89452 2.08299 2.10064 2.92337 2.89453 2.10063 2.08299 2.66718 2.05995 2.66718 2.05995 2.06946 2.86616 2.86615 2.08963 2.09313 2.07966 2.08963 2.09313 2.07966 2.23158 2.01188 2.03824 2.23159 2.01188 2.03824 2.06817 1.96756 2.16691 2.14871 1.96755 2.16691 2.14871 2.07602 1.86268 1.86168 1.93557 1.86307 1.85182 2.07604 1.86163 1.86270 1.86311 1.93553 1.85182 2.04294 2.09566 2.14458 2.04294 2.09565 2.14459 2.18638 2.08174 2.01431 2.18640 2.08173 2.01433 2.11489 2.08415 2.08415 2.12746 2.12165 2.03398 2.12747 2.12163 2.03399 1.93602 1.91147 1.92775 1.86251 1.92133 1.90340 1.93602 1.91147 1.92776 1.86250 1.92132 1.90340 -3.12752 0.01828 -0.04677 3.09903 0.00873 -3.09063 -3.07123 0.11260 -3.12758 0.01824 -0.04655 3.09927 0.00887 -3.09114 -3.07137 0.11180 -3.13664 0.00080 -3.13661 0.00081 3.13543 -0.00837 -0.00154 3.13785 3.13539 -0.00843 -0.00155 3.13781 2.62417 -0.55696 0.42000 -2.76112 -1.55387 1.54820 0.62116 -2.53514 2.79023 -0.36608 -1.48328 1.64359 2.62317 -0.55734 -1.55482 1.54785 0.41903 -2.76148 0.62068 -2.53557 -1.48376 1.64318 2.78975 -0.36650 0.00071 -3.14087 -3.13861 0.00300 0.00073 -3.14088 -3.13857 0.00301 2.30423 -1.92765 0.16896 -0.82270 1.22860 -2.95797 2.30423 -1.92767 0.16895 -0.82276 1.22853 -2.95804 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000011 0.002771 0.000728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.066177e-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 1 2 3 4 5 5 5 6 6 6 7 7 8 9 10 10 10 10 11 11 11 11 12 12 13 13 16 17 18 19 19 19 20 20 20 14 15 17 18 8 14 25 9 15 26 8 9 12 13 14 17 21 22 15 18 23 24 16 27 16 28 29 19 20 30 31 32 33 34 35 1.2678 1.2678 1.2648 1.2648 1.4166 1.383 1.0369 1.4166 1.383 1.0369 1.3626 1.3626 1.4199 1.4199 1.547 1.5317 1.1023 1.1116 1.547 1.5317 1.1116 1.1023 1.4114 1.0901 1.4114 1.0901 1.0951 1.5167 1.5167 1.1058 1.1076 1.1005 1.1058 1.1076 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 14 9 9 15 8 5 5 7 6 6 7 14 14 14 17 17 21 15 15 15 18 18 23 8 8 16 9 9 16 1 1 5 2 2 6 12 12 13 3 3 10 4 4 11 17 17 17 30 30 31 18 18 18 33 33 34 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 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 19 19 19 20 20 20 20 20 20 14 25 25 15 26 26 9 7 12 12 7 13 13 17 21 22 21 22 22 18 23 24 23 24 24 16 27 27 16 28 28 5 10 10 6 11 11 13 29 29 10 19 19 11 20 20 30 31 32 31 32 32 33 34 35 34 35 35 127.8586 115.2722 116.785 127.8597 115.2711 116.7842 118.4963 112.7326 124.1543 123.1126 112.7321 124.1544 123.1129 118.9474 106.7227 106.6645 110.9004 106.7491 106.1008 118.9451 106.6672 106.7224 106.7459 110.9033 106.1011 117.0522 120.0715 122.8762 117.0519 120.0711 122.8769 125.2693 119.274 115.4146 125.2695 119.2748 115.4124 121.1741 119.4129 119.413 121.8932 121.5618 116.5393 121.892 121.5632 116.5393 110.9282 109.5193 110.4533 106.7125 110.0828 109.055 110.9276 109.5205 110.4529 106.7122 110.0827 109.0551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 14 25 25 8 8 25 25 15 15 26 26 9 9 26 26 9 9 8 8 5 5 7 7 6 6 7 7 17 17 21 21 22 22 14 14 21 21 22 22 18 18 23 23 24 24 15 15 23 23 24 24 8 8 27 27 9 9 28 28 3 3 3 10 10 10 4 4 4 11 11 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 8 8 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 7 12 7 12 1 10 1 10 7 13 7 13 2 11 2 11 5 12 6 13 16 27 16 27 16 28 16 28 1 5 1 5 1 5 3 19 3 19 3 19 2 6 2 6 2 6 4 20 4 20 4 20 13 29 13 29 12 29 12 29 30 31 32 30 31 32 33 34 35 33 34 -179.2027 1.0537 -2.6757 177.5808 0.5041 -177.1067 -175.9778 6.4113 -179.1932 1.0626 -2.6827 177.5731 0.4971 -177.0789 -175.968 6.4559 -179.7053 0.0413 -179.7073 0.0399 179.6393 -0.4864 -0.0783 179.796 179.6406 -0.4864 -0.0777 179.7952 150.2782 -31.9579 23.9892 -158.2469 -89.1026 88.6613 35.5913 -145.2601 159.8685 -20.983 -84.9849 94.1636 150.3401 -31.9286 -89.0441 88.6871 24.049 -158.2197 35.6051 -145.2327 -84.9707 94.1916 159.8826 -20.9551 0.0363 -179.9635 -179.8342 0.166 0.0365 -179.9637 -179.8326 0.1672 132.0159 -110.4535 9.6723 -47.1357 70.3949 -169.4793 132.0204 -110.4489 9.6776 -47.1449 70.3859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.15679999999986 AuxInfo=1/0/N:19,20,16,12,13,10,11,17,18,8,9,14,15,7,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1,20.1/rA:35O1O1O1O1NNN2C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;;;s8;s9;s1s5s10;s2s6s11;s12s13;s3s10;s4s11;s17;s18;s10;s10;s11;s11;s5;s6;s12;s13;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.922522 0.000000 4.124186 8.478124 0.000000 8.477976 4.124114 7.154022 0.000000 2.310446 6.497652 2.784823 6.310831 0.000000 6.497701 2.310441 6.310927 2.784866 4.656248 0.000000 4.238819 4.238780 4.356070 4.355988 2.331453 2.331456 0.000000 2.900310 5.195525 4.037383 5.699660 1.426040 3.599373 1.371719 0.000000 5.195571 2.900276 5.699720 4.037383 3.599370 1.426040 1.371718 2.345691 0.000000 2.387015 8.964914 2.381162 8.390297 2.468411 7.071029 4.774715 3.832891 6.066933 0.000000 8.964985 2.387024 8.390520 2.381161 7.071045 2.468409 4.774730 6.066942 3.832885 9.430287 0.000000 2.815468 5.210109 5.206160 6.621716 2.505803 4.192263 2.441989 1.408609 2.770370 4.528974 6.586775 0.000000 5.210166 2.815418 6.621727 5.206211 4.192267 2.505793 2.441989 2.770374 1.408606 6.586788 4.528935 2.426060 0.000000 1.214664 7.706688 2.978677 7.703595 1.404565 6.001150 3.670753 2.511225 4.843112 1.519552 8.440394 3.025544 5.185654 0.000000 7.706724 1.214661 7.703755 2.978646 6.001135 1.404565 3.670742 4.843098 2.511210 8.440359 1.519556 5.185627 3.025511 7.311058 0.000000 4.169300 4.169240 6.389989 6.390025 3.745186 3.745176 2.809058 2.403306 2.403300 5.908757 5.908721 1.395374 1.395372 4.414684 4.414649 0.000000 3.581181 9.203410 1.210361 8.189723 2.974669 7.137124 4.994145 4.355325 6.340226 1.517098 9.345705 5.305661 7.078772 2.572229 8.532734 6.613121 0.000000 9.203321 3.581144 8.189793 1.210362 7.137065 2.974728 4.994101 6.340197 4.355346 9.345535 1.517097 7.078781 5.305725 8.532626 2.572225 6.613169 9.203468 0.000000 4.552423 10.588489 2.380973 9.533728 4.398757 8.530570 6.420394 5.747358 7.745494 2.550751 10.692352 6.587750 8.443131 3.776262 9.916320 7.910455 1.494485 10.558902 0.000000 10.588344 4.552423 9.533734 2.380974 8.530496 4.398861 6.420354 7.745478 5.747427 10.692105 2.550752 8.443189 6.587905 9.916161 3.776294 7.910589 10.558830 1.494486 11.912604 0.000000 2.484504 9.825912 3.283902 9.474063 3.379137 8.032768 5.709788 4.634484 6.945134 1.114813 10.429169 5.083384 7.315336 2.133803 9.378136 6.478193 2.188494 10.404708 2.606399 11.761546 0.000000 2.995782 9.167863 2.811157 8.319215 2.854101 7.244837 5.016024 4.181711 6.307982 1.115518 9.554948 4.934345 6.885721 2.154238 8.609681 6.273419 2.150417 9.320319 3.151133 10.586518 1.761641 0.000000 9.168136 2.995847 8.319623 2.811179 7.244964 2.854029 5.016124 6.308059 4.181686 9.555157 1.115519 6.885710 4.934204 8.609900 2.154252 6.273310 9.320696 2.150414 10.586991 3.151087 10.547371 9.777976 0.000000 9.825944 2.484506 9.474273 3.283897 8.032759 3.379142 5.709782 6.945123 4.634473 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 1.13242 0.85926 0.97053 0.83867 1.29152 1.09128 1.03606 0.41557 0.20699 0.37493 1.13242 0.85926 0.97053 0.83867 1.29171 1.09119 1.03597 0.41570 0.20689 0.37490 1.13245 0.85923 0.97370 0.84399 1.16314 1.15499 1.08983 0.25450 0.35756 0.36312 1.13245 0.85923 0.97370 0.84398 1.16329 1.15428 1.09039 0.25468 0.35732 0.36319 1.15918 0.83104 0.82576 0.75635 0.96665 1.00508 1.13728 0.07919 0.21379 0.44904 1.15918 0.83104 0.82576 0.75635 0.96660 1.00510 1.13730 0.07919 0.21375 0.44907 1.15968 0.83041 0.87699 0.75180 0.91159 1.14097 0.89296 -0.06724 0.33707 0.29198 1.17440 0.81413 0.77361 0.28108 0.82887 0.91560 0.80483 -0.06009 0.12332 0.18950 1.17440 0.81413 0.77361 0.28107 0.82881 0.91564 0.80485 -0.06021 0.12340 0.18954 1.17419 0.81409 0.72448 0.70283 0.92023 0.89274 0.90637 0.20892 0.12031 0.17973 1.17419 0.81409 0.72448 0.70283 0.92016 0.89286 0.90633 0.20880 0.12062 0.17955 1.17430 0.81412 0.75060 0.52599 0.96186 0.89767 0.79052 0.09820 0.03877 0.23495 1.17430 0.81412 0.75060 0.52599 0.96181 0.89771 0.79054 0.09795 0.03892 0.23505 1.17448 0.81411 0.78979 0.23347 0.86384 0.88990 0.75742 0.08141 0.03080 0.15304 1.17448 0.81411 0.78979 0.23348 0.86392 0.88987 0.75737 0.08134 0.03081 0.15309 1.17441 0.81404 0.75738 0.53732 0.91980 0.95461 0.73705 -0.05606 0.12718 0.22197 1.17461 0.81393 0.79942 0.29884 0.90271 0.81788 0.75491 -0.00137 0.07278 0.09579 1.17461 0.81393 0.79942 0.29884 0.90274 0.81741 0.75535 -0.00133 0.07293 0.09562 1.17417 0.81427 0.72863 0.71108 0.89256 0.93606 0.92718 0.15938 0.23943 0.21511 1.17417 0.81427 0.72863 0.71108 0.89251 0.93610 0.92718 0.15931 0.23949 0.21512 0.50190 0.24005 0.49624 0.23490 0.49624 0.23491 0.50190 0.24005 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AuxInfo=1/0/N:19,20,16,12,13,10,11,17,18,8,9,14,15,7,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1,20.1/rA:35O1O1O1O1NNN2C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;;;s8;s9;s1s5s10;s2s6s11;s12s13;s3s10;s4s11;s17;s18;s10;s10;s11;s11;s5;s6;s12;s13;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.135445 0.000000 4.290632 8.310144 0.000000 8.309757 4.290811 6.306565 0.000000 2.354767 6.566624 2.760320 6.026002 0.000000 6.566601 2.354768 6.026470 2.760072 4.619066 0.000000 4.308370 4.308385 4.172847 4.172446 2.314160 2.314155 0.000000 2.985663 5.288354 3.974618 5.509289 1.416636 3.581142 1.362585 0.000000 5.288327 2.985684 5.509633 3.974428 3.581146 1.416636 1.362585 2.341984 0.000000 2.432794 9.037622 2.448091 7.982536 2.478368 7.011894 4.751152 3.850981 6.053393 0.000000 9.037550 2.432799 7.982950 2.448073 7.011838 2.478331 4.751097 6.053341 3.850946 9.315301 0.000000 2.922278 5.342668 5.226459 6.526935 2.506279 4.199936 2.446726 1.419871 2.788346 4.590865 6.631616 0.000000 5.342632 2.922322 6.527125 5.226457 4.199942 2.506282 2.446731 2.788353 1.419873 6.631659 4.590849 2.458965 0.000000 1.267791 7.800959 3.052285 7.388914 1.383024 5.962570 3.648431 2.514844 4.835358 1.546980 8.379923 3.063764 5.224451 0.000000 7.800943 1.267791 7.389369 3.052275 5.962573 1.383022 3.648430 4.835364 2.514855 8.379979 1.546974 5.224462 3.063789 7.282833 0.000000 4.298234 4.298281 6.375654 6.375612 3.750272 3.750271 2.808529 2.414742 2.414738 5.977362 5.977338 1.411410 1.411409 4.464148 4.464170 0.000000 3.748619 9.162973 1.264833 7.491400 2.970040 6.960845 4.893942 4.352301 6.248574 1.531722 9.062158 5.390489 7.082760 2.651993 8.340199 6.684514 0.000000 9.162626 3.748807 7.491502 1.264833 6.960431 2.969783 4.893587 6.248269 4.352121 9.061782 1.531719 7.082596 5.390497 8.339793 2.651954 6.684490 8.653067 0.000000 4.830437 10.574266 2.430715 8.711204 4.437134 8.354482 6.347132 5.806299 7.689986 2.592789 10.366646 6.776771 8.521811 3.929766 9.722714 8.089134 1.516692 9.902074 0.000000 10.573640 4.830597 8.711106 2.430730 8.353761 4.436716 6.346537 7.689442 5.805951 10.365921 2.592786 8.521472 6.776686 9.721987 3.929608 8.089005 9.901811 1.516692 11.106239 0.000000 2.524844 9.882619 3.318860 9.024160 3.341358 7.934876 5.645490 4.623104 6.902204 1.102263 10.275089 5.141174 7.349299 2.142294 9.288775 6.549645 2.183067 10.087495 2.658192 11.417611 0.000000 2.915265 9.330672 2.904904 8.131772 2.946269 7.308598 5.101176 4.256049 6.385937 1.111608 9.577717 4.987322 6.976239 2.148275 8.664212 6.342903 2.136165 9.223969 3.095721 10.449045 1.769256 0.000000 9.330807 2.914897 8.132417 2.904744 7.308871 2.946473 5.101391 6.386072 4.256091 9.578077 1.111609 6.976186 4.987110 8.664477 2.148307 6.342697 9.224681 2.136121 10.450213 3.095904 10.495107 9.951296 0.000000 9.882514 2.525045 9.024508 3.318905 7.934731 3.341259 5.645369 6.902124 4.623077 10.274976 1.102262 7.349311 5.141285 9.288635 2.142285 6.549748 10.087776 2.183101 11.418227 2.658150 11.235376 10.494593 1.769259 0.000000 3.241612 6.694165 1.927734 5.476225 1.036867 4.533078 2.407618 2.082336 3.769655 2.561210 6.768935 3.393797 4.678181 2.068890 5.914948 4.496067 2.509920 6.523386 3.997063 7.866756 3.564152 2.979194 7.037949 7.748013 0.000000 6.694126 3.241597 5.476836 1.927118 4.533056 1.036861 2.407592 3.769628 2.082319 6.768979 2.561185 4.678151 3.393784 5.914927 2.068875 4.496045 6.523907 2.509380 7.867636 3.996310 7.748204 7.037514 2.979786 3.563916 4.216652 0.000000 2.226021 6.376656 5.457956 7.555068 2.770912 5.286884 3.419405 2.180696 3.877441 4.329493 7.721588 1.090083 3.461338 2.799088 6.308724 2.202429 5.366035 8.153154 6.652970 9.587461 4.677379 4.731600 8.052713 8.432729 3.785931 5.730491 0.000000 6.376620 2.226070 7.555259 5.458077 5.286890 2.770909 3.419405 3.877447 2.180692 7.721630 4.329488 3.461342 1.090082 6.308712 2.799113 2.202435 8.153317 5.366172 9.587804 6.653077 8.432711 8.052775 4.731221 4.677581 5.730518 3.785915 4.389084 0.000000 4.766099 4.766157 7.347398 7.347438 4.662121 4.662124 3.903641 3.414027 3.414025 6.718137 6.718126 2.170135 2.170136 5.175313 5.175344 1.095112 7.552585 7.552649 8.917107 8.917113 7.174409 7.074482 7.074168 7.174582 5.487389 5.487371 2.541237 2.541249 0.000000 5.072556 11.328418 3.215953 9.473233 4.998162 9.120472 7.045334 6.408553 8.401553 2.785412 11.179951 7.299813 9.180407 4.295882 10.500228 8.660089 2.172843 10.676479 1.105782 11.847476 2.649823 2.970785 11.335662 12.208049 4.647484 8.648831 7.069693 10.261838 9.442492 0.000000 4.798093 10.821065 3.087759 9.254896 4.714435 8.683759 6.649181 6.012164 7.946026 2.935745 10.738975 6.846649 8.673248 4.084723 10.034024 8.155267 2.156353 10.401555 1.107644 11.670875 2.680058 3.680793 10.741368 11.800231 4.428025 8.275301 6.636725 9.729783 8.915005 1.775969 0.000000 5.777578 10.795153 2.569875 8.544722 5.040149 8.512355 6.691283 6.355608 8.017007 3.522084 10.340820 7.452360 8.978523 4.773803 9.853029 8.697759 2.162874 9.762990 1.100513 10.889069 3.734333 3.942155 10.374622 11.410105 4.411960 7.914658 7.452771 10.015891 9.589884 1.808208 1.798315 0.000000 11.328156 5.072645 9.473534 3.215978 9.120179 4.998018 7.045102 8.401339 6.408435 11.179685 2.785459 9.180283 7.299810 10.499932 4.295841 8.660064 10.676686 2.172835 11.848041 1.105782 12.207933 11.334907 2.971122 2.649703 8.648476 4.647221 10.261712 7.069775 9.442531 12.642393 12.353549 11.602168 0.000000 10.819975 4.798285 9.254373 3.087761 8.682515 4.713672 6.648143 7.945064 6.011507 10.737680 2.935688 8.672618 6.846421 10.032760 4.084374 8.154975 10.400775 2.156369 11.670300 1.107645 11.799013 10.739595 3.680943 2.680058 8.273816 4.426744 9.729145 6.636826 8.914939 12.352344 12.267074 11.519281 1.775967 0.000000 10.794439 5.777759 8.544503 2.569900 8.511529 5.039734 6.690632 8.016401 6.355248 10.339965 3.522087 8.978153 7.452281 9.852190 4.773670 8.697628 9.762585 2.162868 10.888879 1.100512 11.409351 10.373333 3.942315 3.734298 7.913627 4.411179 10.015512 7.452898 9.589898 11.601413 11.519636 10.585388 1.808206 1.798316 0.000000 0.5092804 0.1469461 0.1161185 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9254 LenP2D= 29072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.05D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 218 220 220 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -967.865236531457 -967.680390892710 0.184845638747 -968.210674375429 -0.530283482719 -968.246687711780 -0.036013336351 -968.336419089207 -0.089731377427 -968.353305321513 -0.016886232306 -968.355246467666 -0.001941146154 -968.355335440470 -0.000088972803 -968.355349638559 -0.000014198089 -968.355367561283 -0.000017922725 -968.355367416649 0.000000144635 -968.355367871732 -0.000000455083 -968.355367932372 -0.000000060640 -968.355367943705 -0.000000011333 -968.355367944287 -0.000000000582 -968.355367944355 -0.000000000068 -968.355367944341 0.000000000014 -968.355367944 17 9.647835872322e+02 -5.153846441340e+03 1.775486471173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.74138092e-04 -1.13011145e+00 -8.66425443e-04 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 8 8 8 8 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 0.023084869 0.070132652 -0.001852845 -0.023012849 0.070155452 0.001962623 -0.066585979 -0.037121884 0.022847312 0.066548107 -0.037151708 -0.022902174 -0.002432838 -0.001040546 0.000576835 0.002430705 -0.001044891 -0.000590798 0.000004822 0.005861077 0.000010631 -0.001958925 -0.017327540 -0.000161282 0.001940387 -0.017331756 0.000128771 0.017784720 0.003679598 -0.013908727 -0.017780713 0.003679330 0.013910963 0.015846463 0.008299219 -0.003435291 -0.015837738 0.008315774 0.003451747 -0.032703755 -0.060898117 0.002409734 0.032636375 -0.060936111 -0.002493448 0.000005100 0.006330327 0.000005872 0.054480675 0.028545338 -0.022912132 -0.054452018 0.028560278 0.022955383 0.012177018 -0.012784325 0.012299488 -0.012187933 -0.012749192 -0.012323783 -0.007246000 -0.002581279 0.003015277 -0.002757783 -0.000951151 0.004022139 0.002757834 -0.000946732 -0.004024232 0.007242369 -0.002584258 -0.003018396 0.003626968 0.010713020 -0.000075735 -0.003615985 0.010719190 0.000094721 -0.002225868 -0.003136403 0.000580082 0.002224762 -0.003138466 -0.000586409 0.000000815 0.001737792 0.000001042 0.001802961 0.002469019 -0.005668319 0.000986576 0.005260551 -0.000151106 -0.002837128 -0.000226850 -0.000196295 -0.001801179 0.002460967 0.005672213 -0.000981656 0.005261486 0.000159696 0.002836822 -0.000229862 0.000196442 0.070155452 0.020868427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -968.377189416330 -968.377205869561 -0.000016453232 -968.377205572973 0.000000296588 -968.377205973273 -0.000000400300 -968.377206002015 -0.000000028742 -968.377206004680 -0.000000002665 -968.377206005138 -0.000000000457 -968.377206005175 -0.000000000037 -968.377206005178 -0.000000000003 -968.377206005 9 9.639193311957e+02 -5.139300099917e+03 1.768721367094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784875 -18.784859 -18.746708 -18.746707 -14.037129 -14.037115 -14.000162 -10.021170 -10.021157 -10.018408 -10.018402 -9.983542 -9.983530 -9.934208 -9.934205 -9.920094 -9.920086 -9.919568 -9.905092 -9.905082 -0.981497 -0.981440 -0.959697 -0.958770 -0.902955 -0.865418 -0.825351 -0.735184 -0.730628 -0.729249 -0.699893 -0.679184 -0.664878 -0.607696 -0.589570 -0.559671 -0.522985 -0.513254 -0.511979 -0.484844 -0.475784 -0.450772 -0.445047 -0.439753 -0.439451 -0.432702 -0.419074 -0.416571 -0.408934 -0.403097 -0.400568 -0.391076 -0.383665 -0.372768 -0.364124 -0.362035 -0.360430 -0.358800 -0.351397 -0.346024 -0.338135 -0.335324 -0.330839 -0.323357 -0.286318 -0.267292 -0.233972 -0.233550 -0.226926 -0.225268 -0.214048 -0.211765 -0.199019 -0.090559 -0.090502 -0.064943 -0.062807 -0.023582 0.005473 0.068463 0.070582 0.092289 0.093046 0.100142 0.101052 0.105089 0.109041 0.113002 0.119358 0.129475 0.131559 0.142663 0.145380 0.146078 0.149110 0.153212 0.155326 0.166887 0.174272 0.183150 0.186052 0.201741 0.206456 0.210614 0.217527 0.223394 0.234126 0.235915 0.238699 0.247848 0.252174 0.255734 0.261440 0.269729 0.270383 0.272788 0.284557 0.292444 0.299848 0.304831 0.315691 0.326662 0.327106 0.336430 0.343428 0.346624 0.350677 0.361466 0.367713 0.374654 0.378150 0.382166 0.388185 0.397697 0.405281 0.413018 0.419123 0.423373 0.436739 0.443508 0.448949 0.454059 0.467521 0.470949 0.482343 0.489439 0.505426 0.517745 0.525940 0.552142 0.574033 0.576588 0.597933 0.615302 0.616553 0.627082 0.640240 0.650350 0.658302 0.662205 0.671327 0.708063 0.722068 0.725105 0.741980 0.756405 0.782341 0.790876 0.796788 0.806498 0.836204 0.849647 0.865565 0.867843 0.868874 0.882081 0.904861 0.923190 0.926018 0.936112 0.957485 0.958396 0.961535 1.009052 1.014596 1.019180 1.021590 1.039203 1.047054 1.048306 1.061222 1.095349 1.100846 1.141016 1.184039 1.206794 1.208804 1.248201 1.257274 1.309696 1.319623 1.322228 1.375780 1.418321 1.462117 1.516360 1.616916 1.616931 1.688789 1.689007 22.318980 22.377245 22.378613 22.455710 22.462856 22.503737 22.548176 22.593679 22.593745 22.616756 22.617191 22.639166 22.748622 31.476715 31.514477 31.572114 41.493732 41.495225 41.547065 41.547103 29.117082 29.117083 29.117369 29.117371 22.043221 22.043236 22.045287 15.957873 15.957892 15.957950 15.958489 15.956324 15.957617 15.953916 15.953956 15.954686 15.954686 15.955539 15.953792 15.954538 2.599651 2.602558 2.460459 2.490792 2.000294 2.149704 2.095886 1.596320 1.583665 1.667451 1.640642 1.464285 1.594757 1.637414 1.717932 1.605249 1.651859 1.673365 1.646612 1.523186 1.689744 1.252213 1.180691 1.418969 1.259037 1.371573 1.522342 1.663865 1.543188 1.223891 1.189705 1.341751 1.488079 1.456704 1.706199 1.721649 1.924848 1.736753 1.371825 1.693640 1.675560 1.709465 1.779806 1.622854 1.755618 1.325438 2.328712 2.326472 1.990755 1.916280 2.358428 2.395418 1.588204 2.045716 2.045657 1.816124 1.835449 1.980906 2.016562 1.164082 1.215864 1.351069 1.321667 1.502215 1.902487 1.385333 1.326493 1.368774 1.380144 1.519667 1.532505 1.267614 1.037045 1.159084 1.614526 1.403510 1.826779 1.612860 1.549014 1.534700 1.503733 1.988648 1.466380 1.209020 1.565753 1.468780 1.503681 1.389443 1.404937 1.325839 1.435635 1.749619 1.259185 1.573956 1.403934 1.236279 1.868359 1.421127 1.702448 1.945111 1.403103 1.996649 2.052909 1.492054 1.777052 2.151140 1.864343 1.794142 1.832700 1.706472 2.181637 1.937883 2.394413 2.413388 2.074692 2.529871 1.753959 1.734609 2.204732 2.302592 1.510147 2.101483 3.213854 2.730274 1.849880 2.303316 3.262764 3.214156 2.255589 2.063235 2.262556 1.883840 3.069024 3.085778 2.257625 2.245355 2.156901 2.209179 2.528319 2.451776 2.266658 2.488429 2.387667 2.595847 2.481027 2.728642 2.424992 2.624842 2.726315 2.586245 2.828459 2.613742 2.890166 2.891791 2.863392 2.741394 2.853092 2.872108 2.830394 2.988156 2.808344 2.868053 2.878997 2.837212 2.661629 2.828370 2.736043 2.649995 2.655062 2.620109 2.675538 2.696357 2.697666 2.699295 2.710486 2.570693 2.697379 2.741392 2.872024 2.817877 2.802287 3.602657 2.904636 3.151627 3.914768 4.135893 5.026381 5.043988 5.073909 5.107041 57.409560 57.410997 57.414622 57.402062 57.401454 57.408688 57.400205 57.381124 57.381037 57.391705 57.391634 57.394676 57.386041 80.070586 80.074008 80.072181 105.846499 105.846331 105.845076 105.845166 9.639193311957D+02 PT4664.600S 2018-02-23T17:30:19.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O 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 -0.217238 -0.217240 -0.192496 -0.192493 -0.423355 -0.423354 -0.126204 0.154762 0.154760 -0.643895 -0.643897 -0.286977 -0.286973 0.211753 0.211764 -0.187710 0.270491 0.270482 -0.797869 -0.797866 0.258058 0.268863 0.268860 0.258057 0.367757 0.367756 0.304687 0.304687 0.237865 0.250052 0.253344 0.260086 0.250052 0.253345 0.260086 0.00000 -14.03712 -14.00016 -10.02117 -10.02116 -10.01841 -10.01840 -9.98354 -9.98353 -9.93421 -9.93420 -9.92009 -9.92009 -9.91957 -9.90509 -9.90508 -0.98150 -0.98144 -0.95970 -0.95877 -0.90295 -0.86542 -0.82535 -0.73518 -0.73063 -0.72925 -0.69989 -0.67918 -0.66488 -0.60770 -0.58957 -0.55967 -0.52298 -0.51325 -0.51198 -0.48484 -0.47578 -0.45077 -0.44505 -0.43975 -0.43945 -0.43270 -0.41907 -0.41657 -0.40893 -0.40310 -0.40057 -0.39108 -0.38366 -0.37277 -0.36412 -0.36203 -0.36043 -0.35880 -0.35140 -0.34602 -0.33814 -0.33532 -0.33084 -0.32336 -0.28632 -0.26729 -0.23397 -0.23355 -0.22693 -0.22527 -0.21405 -0.21176 -0.19902 -0.09056 -0.09050 -0.06494 -0.06281 -0.02358 0.00547 0.06846 0.07058 0.09229 0.09305 0.10014 0.10105 0.10509 0.10904 0.11300 0.11936 0.12947 0.13156 0.14266 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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 1.13252 0.85919 0.97324 0.86407 1.27243 1.06842 1.03601 0.41853 0.24291 0.39019 1.13252 0.85919 0.97324 0.86408 1.27265 1.06826 1.03595 0.41869 0.24278 0.39015 1.13254 0.85916 0.97520 0.87704 1.10272 1.23787 1.02718 0.23684 0.41294 0.37569 1.13254 0.85916 0.97519 0.87706 1.10285 1.23727 1.02768 0.23693 0.41273 0.37582 1.15916 0.83104 0.82818 0.74151 0.97291 1.02403 1.12746 0.05412 0.22107 0.44466 1.15916 0.83104 0.82818 0.74151 0.97284 1.02411 1.12745 0.05415 0.22106 0.44469 1.15964 0.83044 0.87559 0.74296 0.91764 1.15032 0.89147 -0.08228 0.33401 0.29234 1.17439 0.81416 0.77389 0.27989 0.83185 0.91511 0.80640 -0.06574 0.12086 0.19022 1.17439 0.81416 0.77388 0.27990 0.83178 0.91516 0.80641 -0.06588 0.12095 0.19029 1.17421 0.81411 0.72528 0.69799 0.92370 0.86729 0.91611 0.21096 0.08406 0.20317 1.17421 0.81411 0.72528 0.69795 0.92365 0.86737 0.91608 0.21084 0.08421 0.20309 1.17433 0.81413 0.75155 0.53540 0.95858 0.89251 0.78358 0.10484 0.04687 0.23629 1.17433 0.81413 0.75155 0.53540 0.95852 0.89255 0.78360 0.10458 0.04704 0.23638 1.17454 0.81415 0.78842 0.25851 0.85557 0.87715 0.74606 0.10330 0.02837 0.16361 1.17454 0.81415 0.78842 0.25850 0.85563 0.87712 0.74603 0.10333 0.02836 0.16362 1.17444 0.81407 0.75812 0.54265 0.91209 0.95146 0.73083 -0.06019 0.12478 0.22828 1.17473 0.81393 0.79961 0.33759 0.87370 0.86186 0.68563 -0.01384 0.05967 0.13014 1.17473 0.81393 0.79962 0.33760 0.87374 0.86146 0.68598 -0.01388 0.05981 0.13000 1.17420 0.81429 0.72825 0.71878 0.89310 0.92549 0.92086 0.16865 0.21992 0.20295 1.17420 0.81429 0.72826 0.71878 0.89303 0.92559 0.92082 0.16857 0.22007 0.20289 0.50502 0.23047 0.49735 0.23072 0.49735 0.23069 0.50502 0.23049 0.46575 0.15320 0.46574 0.15315 0.50407 0.19015 0.50407 0.19015 0.51452 0.24926 0.50409 0.25217 0.50038 0.24954 0.50476 0.23211 0.50409 0.25217 0.50037 0.24954 0.50476 0.23211 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 O O O O 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 -0.257518 -0.257514 -0.237191 -0.237222 -0.404132 -0.404196 -0.112130 0.158981 0.158956 -0.616873 -0.616799 -0.298084 -0.298078 0.190323 0.190288 -0.176542 0.276988 0.277010 -0.766489 -0.766505 0.264517 0.271925 0.271958 0.264488 0.381051 0.381108 0.305784 0.305780 0.236214 0.243732 0.250085 0.263128 0.243741 0.250087 0.263128 0.00000 -1.12381428e-03 -1.51747200e+00 -2.52625653e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0029 -3.8570 -0.0064 3.8570 -74.5470 -120.5836 -114.3083 -0.0190 -3.2165 0.0044 28.5993 -17.4373 -11.1620 -0.0190 -3.2165 0.0044 -0.3233 56.6914 -0.0868 0.2284 -205.1383 -0.2045 0.0512 -3.0103 -0.0036 24.4500 -7116.6138 -2436.8515 -289.7196 0.7633 370.4431 1.3215 -1.0911 375.3104 -1.3449 -1812.7817 -1424.5753 -494.2473 -0.3867 159.0930 0.4924 0 -968.377206 3.36E-9 1.557E-5 21.262878,-12.964211,-8.2986671,-0.0141267,-2.3914044,0.0032865 C01 [X(C13H15N3O4)] -0.0011238 -1.517472 -0.0025263 @ -0.000005312 -0.000008594 -0.000002963 -0.000005441 -0.000013267 -0.000016639 -0.000042276 -0.000001768 0.000007431 0.000042600 -0.000013195 -0.000020082 -0.000004659 -0.000015810 0.000002344 0.000000701 0.000007053 -0.000046785 0.000000133 0.000010796 -0.000004199 -0.000013974 -0.000012674 -0.000036671 0.000007392 -0.000010605 0.000032556 -0.000000072 0.000012748 -0.000019430 -0.000010902 0.000002028 -0.000001617 0.000001619 0.000004120 0.000004227 0.000000161 0.000004365 -0.000002256 0.000028987 0.000006409 0.000013554 0.000006306 0.000013902 0.000062891 -0.000000165 -0.000001745 0.000001931 0.000018478 0.000011597 -0.000037480 -0.000043863 0.000028789 0.000012600 0.000017495 -0.000004236 0.000031844 -0.000010335 -0.000015672 -0.000017161 0.000003645 -0.000001512 0.000011147 -0.000003355 -0.000006599 0.000005857 0.000010236 0.000007457 -0.000007416 -0.000006602 -0.000007448 -0.000011700 0.000006950 0.000003908 0.000016464 0.000002441 -0.000016195 0.000024464 -0.000002161 0.000001296 0.000007079 0.000001652 0.000001198 -0.000009197 0.000000145 0.000000099 -0.000000227 -0.000003184 0.000002327 -0.000005215 -0.000001625 -0.000000634 -0.000004786 -0.000004477 0.000005410 -0.000003174 0.000001692 0.000001242 0.000004300 0.000004859 0.000001740 0.000005818 0.000002913 0.000003469 0.000002493 262.15679999999986 AuxInfo=1/0/N:19,20,16,12,13,10,11,17,18,8,9,14,15,7,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1,20.1/rA:35O1O1O1O1NNN2C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;;;s8;s9;s1s5s10;s2s6s11;s12s13;s3s10;s4s11;s17;s18;s10;s10;s11;s11;s5;s6;s12;s13;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000256809 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H15N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15679999999986 0 1 AuxInfo=1/0/N:19,20,16,12,13,10,11,17,18,8,9,14,15,7,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1,20.1/rA:35O1O1O1O1NNN2C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;;;s8;s9;s1s5s10;s2s6s11;s12s13;s3s10;s4s11;s17;s18;s10;s10;s11;s11;s5;s6;s12;s13;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26091.inp" -scrdir="/scratch/" chk=000256809-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256809 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000099 0.000033 0.104121 0.029239 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.467962e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1438.2822055170 230 540 230 73 73 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 35 35 35 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 0 262.15679999999986 AuxInfo=1/0/N:19,20,16,12,13,10,11,17,18,8,9,14,15,7,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1,20.1/rA:35O1O1O1O1NNN2C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;;;s8;s9;s1s5s10;s2s6s11;s12s13;s3s10;s4s11;s17;s18;s10;s10;s11;s11;s5;s6;s12;s13;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.135445 0.000000 4.290632 8.310144 0.000000 8.309757 4.290810 6.306565 0.000000 2.354768 6.566624 2.760319 6.026002 0.000000 6.566600 2.354768 6.026470 2.760072 4.619066 0.000000 4.308369 4.308385 4.172847 4.172447 2.314160 2.314155 0.000000 2.985662 5.288354 3.974618 5.509289 1.416636 3.581141 1.362584 0.000000 5.288326 2.985685 5.509633 3.974428 3.581145 1.416636 1.362585 2.341983 0.000000 2.432795 9.037622 2.448091 7.982536 2.478368 7.011893 4.751151 3.850981 6.053393 0.000000 9.037550 2.432799 7.982950 2.448073 7.011838 2.478332 4.751097 6.053342 3.850946 9.315301 0.000000 2.922278 5.342668 5.226459 6.526935 2.506279 4.199935 2.446726 1.419872 2.788346 4.590866 6.631616 0.000000 5.342632 2.922322 6.527125 5.226457 4.199943 2.506281 2.446731 2.788353 1.419873 6.631659 4.590850 2.458965 0.000000 1.267792 7.800959 3.052285 7.388914 1.383023 5.962569 3.648430 2.514844 4.835357 1.546980 8.379923 3.063764 5.224451 0.000000 7.800943 1.267791 7.389369 3.052275 5.962574 1.383022 3.648431 4.835364 2.514855 8.379978 1.546974 5.224462 3.063790 7.282833 0.000000 4.298234 4.298281 6.375654 6.375612 3.750273 3.750270 2.808529 2.414742 2.414738 5.977362 5.977338 1.411410 1.411409 4.464148 4.464170 0.000000 3.748619 9.162972 1.264833 7.491400 2.970039 6.960844 4.893941 4.352301 6.248573 1.531722 9.062158 5.390489 7.082760 2.651993 8.340199 6.684514 0.000000 9.162626 3.748807 7.491502 1.264833 6.960431 2.969784 4.893588 6.248269 4.352122 9.061783 1.531719 7.082596 5.390498 8.339793 2.651954 6.684491 8.653067 0.000000 4.830437 10.574265 2.430714 8.711204 4.437134 8.354481 6.347131 5.806298 7.689985 2.592789 10.366645 6.776772 8.521810 3.929765 9.722714 8.089134 1.516692 9.902074 0.000000 10.573640 4.830597 8.711106 2.430730 8.353761 4.436717 6.346538 7.689442 5.805951 10.365921 2.592786 8.521472 6.776686 9.721987 3.929608 8.089006 9.901811 1.516692 11.106238 0.000000 2.524845 9.882619 3.318860 9.024160 3.341357 7.934876 5.645490 4.623103 6.902204 1.102263 10.275089 5.141174 7.349298 2.142294 9.288775 6.549645 2.183067 10.087495 2.658192 11.417611 0.000000 2.915265 9.330671 2.904904 8.131772 2.946269 7.308598 5.101175 4.256049 6.385937 1.111608 9.577717 4.987323 6.976239 2.148275 8.664212 6.342903 2.136165 9.223969 3.095721 10.449045 1.769256 0.000000 9.330806 2.914896 8.132417 2.904744 7.308871 2.946473 5.101391 6.386071 4.256091 9.578076 1.111608 6.976185 4.987109 8.664476 2.148306 6.342696 9.224680 2.136120 10.450212 3.095905 10.495107 9.951296 0.000000 9.882514 2.525045 9.024509 3.318905 7.934732 3.341260 5.645370 6.902124 4.623077 10.274976 1.102263 7.349311 5.141285 9.288635 2.142285 6.549748 10.087777 2.183102 11.418227 2.658151 11.235377 10.494593 1.769260 0.000000 3.241613 6.694164 1.927734 5.476224 1.036867 4.533077 2.407618 2.082336 3.769654 2.561210 6.768935 3.393798 4.678182 2.068890 5.914947 4.496067 2.509920 6.523386 3.997063 7.866755 3.564152 2.979194 7.037948 7.748013 0.000000 6.694126 3.241597 5.476836 1.927119 4.533057 1.036861 2.407593 3.769627 2.082319 6.768979 2.561185 4.678151 3.393784 5.914927 2.068875 4.496044 6.523907 2.509381 7.867636 3.996310 7.748204 7.037514 2.979785 3.563916 4.216652 0.000000 2.226021 6.376656 5.457957 7.555068 2.770912 5.286884 3.419405 2.180697 3.877441 4.329493 7.721588 1.090083 3.461338 2.799089 6.308724 2.202429 5.366035 8.153154 6.652970 9.587461 4.677379 4.731600 8.052713 8.432729 3.785932 5.730490 0.000000 6.376619 2.226070 7.555259 5.458076 5.286890 2.770908 3.419405 3.877447 2.180692 7.721630 4.329488 3.461342 1.090082 6.308712 2.799113 2.202434 8.153317 5.366172 9.587803 6.653077 8.432711 8.052774 4.731220 4.677581 5.730518 3.785915 4.389083 0.000000 4.766099 4.766158 7.347398 7.347439 4.662122 4.662124 3.903641 3.414028 3.414026 6.718137 6.718127 2.170135 2.170136 5.175313 5.175345 1.095112 7.552585 7.552650 8.917107 8.917113 7.174409 7.074482 7.074168 7.174583 5.487390 5.487371 2.541237 2.541250 0.000000 5.072557 11.328418 3.215953 9.473234 4.998162 9.120472 7.045334 6.408553 8.401553 2.785412 11.179952 7.299814 9.180407 4.295882 10.500229 8.660089 2.172843 10.676479 1.105783 11.847476 2.649823 2.970785 11.335662 12.208050 4.647485 8.648831 7.069693 10.261838 9.442492 0.000000 4.798094 10.821065 3.087759 9.254897 4.714435 8.683759 6.649181 6.012164 7.946026 2.935745 10.738975 6.846650 8.673249 4.084724 10.034024 8.155268 2.156354 10.401555 1.107644 11.670875 2.680058 3.680794 10.741368 11.800232 4.428026 8.275301 6.636726 9.729783 8.915006 1.775969 0.000000 5.777578 10.795152 2.569874 8.544722 5.040149 8.512354 6.691283 6.355607 8.017006 3.522083 10.340820 7.452360 8.978523 4.773803 9.853029 8.697760 2.162874 9.762990 1.100512 10.889069 3.734333 3.942155 10.374621 11.410105 4.411959 7.914658 7.452771 10.015891 9.589884 1.808208 1.798314 0.000000 11.328156 5.072645 9.473534 3.215978 9.120179 4.998019 7.045102 8.401339 6.408435 11.179685 2.785459 9.180282 7.299811 10.499931 4.295840 8.660064 10.676685 2.172835 11.848041 1.105783 12.207933 11.334907 2.971122 2.649704 8.648476 4.647221 10.261711 7.069774 9.442531 12.642393 12.353549 11.602167 0.000000 10.819975 4.798285 9.254372 3.087760 8.682516 4.713673 6.648144 7.945064 6.011508 10.737680 2.935688 8.672618 6.846422 10.032760 4.084374 8.154976 10.400774 2.156369 11.670299 1.107645 11.799013 10.739595 3.680943 2.680058 8.273815 4.426744 9.729145 6.636825 8.914940 12.352345 12.267074 11.519281 1.775967 0.000000 10.794439 5.777758 8.544503 2.569899 8.511528 5.039733 6.690631 8.016401 6.355248 10.339964 3.522086 8.978153 7.452280 9.852189 4.773669 8.697627 9.762584 2.162867 10.888878 1.100511 11.409350 10.373333 3.942315 3.734298 7.913626 4.411178 10.015512 7.452897 9.589898 11.601413 11.519636 10.585388 1.808205 1.798316 0.000000 C13H15N3O4 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 0 262.15679999999986 AuxInfo=1/0/N:19,20,16,12,13,10,11,17,18,8,9,14,15,7,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1,20.1/rA:35O1O1O1O1NNN2C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;;;s8;s9;s1s5s10;s2s6s11;s12s13;s3s10;s4s11;s17;s18;s10;s10;s11;s11;s5;s6;s12;s13;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5092804 0.1469462 0.1161185 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= 11325 NPrTT= 58435 LenC2= 9254 LenP2D= 29072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.05D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 219 219 219 219 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -967.878355264260 -967.527119728019 0.351235536241 -968.182071456981 -0.654951728962 -968.206643656863 -0.024572199882 -968.346674191652 -0.140030534789 -968.374070081766 -0.027395890114 -968.376956404886 -0.002886323120 -968.377127634587 -0.000171229701 -968.377160362116 -0.000032727529 -968.377188631175 -0.000028269059 -968.377187922590 0.000000708585 -968.377189090578 -0.000001167988 -968.377189115481 -0.000000024903 -968.377189185645 -0.000000070164 -968.377189188727 -0.000000003082 -968.377189188954 -0.000000000227 -968.377189188969 -0.000000000015 -968.377189188979 -0.000000000010 -968.377189189 18 9.639193100560e+02 -5.139300081694e+03 1.768721376932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036482. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 5.54D+02 1.56D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 2.41D+02 4.04D+00. 105 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 4.35D-01 6.94D-02. 105 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 3.47D-04 1.81D-03. 77 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 6.59D-08 2.29D-05. 17 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 9.90D-12 4.24D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 3.11D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 516 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.473 -0.001 192.875 7.348 0.007 94.188 483.328 -0.004 370.496 25.160 0.017 148.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2295.800S 2018-02-23T17:40:01.000+01:00 -18.78488 -18.78486 -18.74671 -18.74671 -14.03712 -14.03711 -14.00017 -10.02117 -10.02116 -10.01840 -10.01840 -9.98354 -9.98353 -9.93421 -9.93420 -9.92010 -9.92009 -9.91957 -9.90509 -9.90508 -0.98150 -0.98144 -0.95970 -0.95877 -0.90296 -0.86542 -0.82535 -0.73518 -0.73063 -0.72925 -0.69989 -0.67918 -0.66488 -0.60770 -0.58957 -0.55967 -0.52298 -0.51325 -0.51198 -0.48484 -0.47578 -0.45077 -0.44505 -0.43975 -0.43945 -0.43270 -0.41907 -0.41657 -0.40893 -0.40310 -0.40057 -0.39108 -0.38366 -0.37277 -0.36412 -0.36204 -0.36043 -0.35880 -0.35140 -0.34602 -0.33813 -0.33533 -0.33084 -0.32336 -0.28632 -0.26729 -0.23397 -0.23355 -0.22692 -0.22527 -0.21405 -0.21176 -0.19902 -0.09056 -0.09051 -0.06494 -0.06281 -0.02359 0.00547 0.06846 0.07058 0.09230 0.09306 0.10014 0.10106 0.10508 0.10904 0.11300 0.11936 0.12948 0.13156 0.14266 0.14538 0.14608 0.14911 0.15322 0.15533 0.16689 0.17427 0.18314 0.18605 0.20174 0.20645 0.21061 0.21753 0.22338 0.23413 0.23588 0.23867 0.24785 0.25218 0.25573 0.26144 0.26972 0.27037 0.27274 0.28455 0.29239 0.29984 0.30484 0.31568 0.32665 0.32710 0.33641 0.34342 0.34662 0.35066 0.36147 0.36769 0.37464 0.37814 0.38216 0.38815 0.39769 0.40528 0.41302 0.41909 0.42339 0.43674 0.44349 0.44894 0.45405 0.46752 0.47095 0.48235 0.48944 0.50543 0.51774 0.52591 0.55215 0.57400 0.57658 0.59793 0.61529 0.61657 0.62707 0.64026 0.65033 0.65829 0.66218 0.67133 0.70806 0.72208 0.72512 0.74198 0.75639 0.78234 0.79085 0.79679 0.80648 0.83621 0.84962 0.86557 0.86783 0.86887 0.88210 0.90484 0.92318 0.92602 0.93610 0.95750 0.95840 0.96154 1.00905 1.01459 1.01919 1.02159 1.03920 1.04706 1.04831 1.06123 1.09535 1.10085 1.14102 1.18405 1.20679 1.20880 1.24821 1.25726 1.30968 1.31961 1.32222 1.37576 1.41833 1.46206 1.51636 1.61691 1.61692 1.68879 1.68901 22.31898 22.37725 22.37861 22.45571 22.46286 22.50374 22.54817 22.59368 22.59375 22.61676 22.61719 22.63917 22.74862 31.47672 31.51448 31.57211 41.49373 41.49522 41.54706 41.54710 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 O O O O 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 -0.257520 -0.257517 -0.237186 -0.237218 -0.404079 -0.404144 -0.112050 0.158900 0.158876 -0.616699 -0.616627 -0.298100 -0.298096 0.190284 0.190252 -0.176511 0.276908 0.276933 -0.766512 -0.766529 0.264501 0.271899 0.271932 0.264472 0.381038 0.381095 0.305783 0.305779 0.236220 0.243733 0.250088 0.263132 0.243742 0.250090 0.263133 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 O O O O N N N C C C C C C C C C C C C C -0.257520 -0.257517 -0.237186 -0.237218 -0.023041 -0.023050 -0.112050 0.158900 0.158876 -0.080299 -0.080224 0.007683 0.007683 0.190284 0.190252 0.059709 0.276908 0.276933 -0.009559 -0.009564 0.00000 -1.41635465e-04 1.51766555e+00 1.12340652e-03 2.79473453e+02 -6.26370775e-04 1.92875228e+02 7.34799276e+00 6.72314535e-03 9.41878066e+01 -6.5836 -2.8320 -0.0010 -0.0008 -0.0002 5.5511 20.9281 28.3373 40.3043 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8265 28.2515 40.2853 42.7077 50.2682 77.9105 78.0722 88.8190 111.0856 113.9142 142.9123 146.7823 181.7178 226.8907 230.2358 242.7617 281.7217 294.5933 298.2517 368.9361 370.3354 416.8712 450.9278 452.8887 459.4893 516.3152 530.1797 554.7387 561.3273 587.9957 594.8736 657.3193 668.7141 735.6562 743.5378 808.9911 817.3751 817.5554 826.7144 857.4389 882.8723 907.4298 907.6949 919.3422 925.4112 929.5221 957.6691 963.9649 981.2061 1004.4001 1023.9996 1024.1922 1029.4771 1076.9772 1160.7447 1162.3623 1174.6754 1180.5890 1182.7564 1205.5807 1215.7527 1265.3641 1312.3239 1312.5161 1315.1723 1361.4956 1371.5531 1371.7055 1375.1473 1418.8110 1419.4731 1441.0551 1441.1625 1450.8872 1451.1217 1451.6480 1514.9833 1548.3613 1578.3815 1586.5038 1606.3298 1607.5542 1632.8088 1632.9793 2974.1894 2974.1996 2981.4857 2981.4874 3063.6548 3063.6602 3085.2262 3085.2565 3127.5869 3127.6035 3150.8867 3202.9857 3206.5797 3308.4829 3311.3973 4.0663 3.6728 3.9330 5.0822 6.4265 2.6775 5.1369 6.6435 2.9258 6.3287 1.1515 1.2893 7.1522 6.3544 6.4227 4.4409 4.9974 4.4527 4.6076 5.2888 4.0276 4.4029 2.5142 3.4006 3.0078 4.7716 4.4166 3.7532 3.7233 5.2420 4.3812 5.9167 5.4718 5.0452 2.8025 3.6763 2.6377 2.2126 1.5897 2.8022 2.3608 1.9800 1.3686 1.3936 3.6651 1.3755 5.1224 2.0098 2.0589 1.3052 1.8453 1.8539 3.5366 1.5599 1.5793 1.5613 1.1722 1.6471 1.6929 2.6341 2.9575 2.0711 1.9073 1.8274 3.4234 5.9553 1.2489 1.2546 3.0356 1.0920 1.0924 1.0738 1.0711 1.3770 1.0543 1.8289 1.9064 2.4686 6.9663 4.6273 7.3344 8.1221 5.4071 5.1576 1.0663 1.0663 1.0392 1.0392 1.0954 1.0954 1.0915 1.0915 1.1002 1.1002 1.0912 1.0937 1.0977 1.0798 1.0797 0.0010 0.0017 0.0038 0.0055 0.0096 0.0096 0.0184 0.0309 0.0213 0.0484 0.0139 0.0164 0.1392 0.1927 0.2006 0.1542 0.2337 0.2277 0.2415 0.4241 0.3255 0.4508 0.3012 0.4109 0.3742 0.7495 0.7314 0.6805 0.6912 1.0678 0.9135 1.5062 1.4416 1.6087 0.9128 1.4176 1.0383 0.8713 0.6402 1.2138 1.0842 0.9606 0.6644 0.6940 1.8493 0.7002 2.7679 1.1004 1.1679 0.7758 1.1401 1.1457 2.2083 1.0660 1.2537 1.2428 0.9530 1.3526 1.3953 2.2556 2.5755 1.9538 1.9353 1.8548 3.4888 6.5041 1.3842 1.3909 3.3821 1.2951 1.2969 1.3138 1.3107 1.7079 1.3080 2.2707 2.5780 3.4870 10.2253 6.8621 11.1503 12.3666 8.4935 8.1033 5.5574 5.5574 5.4429 5.4429 6.0577 6.0577 6.1213 6.1214 6.3409 6.3409 6.3827 6.6111 6.6500 6.9637 6.9755 0.7525 2.2643 1.3535 0.0483 3.9364 0.5284 22.5161 0.4972 6.4203 0.7660 0.4653 2.5674 11.4390 0.8568 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