Gaussian 09 GINC-KIMIK2063 CBGUSER 000285804 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 336.2648999999998 0 1 AuxInfo=1/0/N:27,25,26,21,22,23,24,18,20,7,8,9,10,17,19,15,14,16,13,11,12,5,4,3,1,2,6/E:(2,3)(6,7)(10,11,12,13)(20,21)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:45NNN2N2N2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s2;s2s9;s1s3s5;s2s3s4;s4s5;s13;s14;s6s15;s6s14;s15;s6;s16;s18;s20s21;s19;s19;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3332.inp" -scrdir="/scratch/" chk=000285804.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 000285804 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 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 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 7 8 11 9 10 12 11 12 12 13 11 13 16 17 19 8 28 29 30 31 10 32 33 34 35 14 15 17 16 18 20 36 21 37 23 24 22 38 22 39 40 25 41 26 42 27 43 27 44 45 1.4905 1.4904 1.4208 1.4904 1.4903 1.4201 1.3803 1.3784 1.3784 1.3761 1.3753 1.3832 1.4245 1.4011 1.4367 1.5184 1.0956 1.0934 1.0941 1.0957 1.5186 1.0958 1.0937 1.0939 1.0957 1.4471 1.4492 1.3969 1.4341 1.4053 1.4051 1.0829 1.3866 1.0929 1.4053 1.406 1.3867 1.0858 1.4161 1.0887 1.0892 1.3964 1.0903 1.3964 1.0895 1.3988 1.0904 1.399 1.0904 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 7 8 9 10 11 12 11 16 16 17 1 1 8 8 28 1 1 7 7 30 2 2 10 10 32 2 2 9 9 34 1 1 3 2 2 3 4 4 5 13 13 15 14 14 16 6 6 15 6 6 14 15 15 21 6 6 23 16 16 22 18 18 22 20 20 21 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 1 1 2 2 3 4 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 11 12 12 12 13 13 17 19 19 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 34 35 34 35 35 3 5 5 3 4 4 5 14 14 15 17 17 16 18 18 15 20 20 14 36 36 21 37 37 23 24 24 22 38 38 22 39 39 21 40 40 25 41 41 26 42 42 27 43 43 27 44 44 26 45 45 121.8497 121.7668 121.9062 121.879 115.1463 116.4342 116.4712 108.5232 126.5939 124.8792 114.8478 120.5511 120.6969 120.721 111.4358 120.4985 114.8607 120.8064 120.732 111.3715 114.8497 120.548 120.6948 120.7532 111.4176 120.5099 114.8598 120.8042 120.7194 111.3781 117.4414 117.8993 124.3262 117.5532 117.6929 124.4257 122.9939 119.7457 117.2598 127.7377 124.634 107.6283 107.0701 133.6987 119.2311 107.3382 130.7046 121.9417 109.4396 122.7051 127.8508 118.6258 119.4865 121.8877 119.7624 119.3156 120.9192 117.241 121.1581 121.5969 121.4461 119.851 118.7026 121.5006 119.7359 118.7633 119.0799 120.48 120.4357 119.0651 120.6443 120.2873 120.463 119.5822 119.954 120.4606 119.5814 119.9576 120.0102 120.0009 119.9888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 11 11 11 11 7 7 8 8 12 12 12 12 9 9 10 10 12 12 11 11 13 13 12 12 13 13 11 11 17 17 19 19 16 16 19 19 16 16 17 17 28 28 29 29 32 32 33 33 4 4 5 5 13 13 17 17 13 13 15 15 14 14 18 18 14 14 16 16 6 6 15 15 15 15 37 37 6 6 24 24 6 6 23 23 16 16 38 38 18 18 39 39 19 19 41 41 19 19 42 42 23 23 43 43 24 24 44 44 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 7 7 8 8 11 11 11 11 9 9 10 10 12 12 12 12 11 11 12 12 12 12 13 13 11 11 13 13 16 16 16 16 17 17 17 17 19 19 19 19 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 29 30 31 3 5 3 5 32 33 34 35 3 4 3 4 1 5 2 4 2 3 5 14 1 3 4 14 15 20 15 20 14 36 14 36 23 24 23 24 30 31 30 31 34 35 34 35 15 17 15 17 16 18 16 18 6 36 6 36 6 20 6 20 21 37 21 37 22 38 22 38 22 39 22 39 25 41 25 41 26 42 26 42 21 40 21 40 20 40 20 40 27 43 27 43 27 44 27 44 26 45 26 45 25 45 25 45 136.2158 -1.6004 1.6015 -136.0483 128.1647 -58.172 54.5104 -131.8263 136.0972 -1.6852 1.647 -136.0284 129.2071 -57.0762 55.4598 -130.8235 171.0428 -2.1739 170.931 -2.3221 -168.9687 4.2757 -1.9309 178.365 -168.9377 4.2505 -2.0491 177.6619 -0.2514 178.308 179.0682 -2.3725 0.2386 179.5259 -179.0954 0.1918 -44.8116 135.7933 134.4019 -44.9932 -148.0058 -0.0018 -0.0987 147.9052 -147.9926 -0.0036 -0.0662 147.9229 -5.4108 174.5529 174.8684 -5.1679 179.941 0.0581 -0.0277 -179.9106 179.9007 0.6603 -0.1294 -179.3698 0.17 -178.543 -179.927 1.36 179.305 -0.6573 -0.5667 179.471 -179.5518 -0.2693 -1.1724 178.1101 -0.3398 179.8627 179.6214 -0.176 -179.8356 -0.6 -0.4503 178.7853 179.5135 -1.1419 0.1255 179.4701 0.2402 -179.894 -179.0389 0.8268 0.5207 -179.3464 -179.6796 0.4534 0.4221 -179.9071 -178.8139 0.8569 0.2316 179.9808 -179.1155 0.6338 -0.0727 179.8759 -179.7423 0.2063 -0.2597 179.7917 179.992 0.0433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 270 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 45 45 45 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= 19701 NPrTT= 102096 LenC2= 15959 LenP2D= 48937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.80D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00961 0.01192 0.01390 0.01423 0.01429 0.01452 0.01626 0.01676 0.01704 0.01734 0.01753 0.01774 0.01786 0.01937 0.01957 0.01974 0.01987 0.02003 0.02027 0.02054 0.02072 0.02082 0.02084 0.02104 0.02110 0.02113 0.02123 0.02123 0.02145 0.02157 0.02158 0.02158 0.02179 0.03307 0.03309 0.03314 0.03500 0.03773 0.03972 0.04602 0.04625 0.04888 0.07829 0.10838 0.12224 0.12227 0.12313 0.13830 0.15737 0.15946 0.15985 0.15993 0.15999 0.15999 0.16000 0.16000 0.16001 0.16006 0.16033 0.16066 0.17772 0.17787 0.21995 0.22001 0.22004 0.22644 0.23489 0.23760 0.24493 0.24851 0.24962 0.24972 0.24990 0.24994 0.24996 0.25002 0.25114 0.26260 0.26580 0.27013 0.27677 0.30211 0.30236 0.31933 0.32663 0.34086 0.34158 0.34164 0.34170 0.34350 0.34364 0.34397 0.34422 0.34501 0.34767 0.34783 0.34807 0.34877 0.34912 0.34948 0.34970 0.35395 0.35651 0.35671 0.36713 0.38717 0.39912 0.40579 0.41031 0.41391 0.41683 0.41933 0.42111 0.42399 0.43875 0.44528 0.45035 0.45063 0.45409 0.45712 0.45817 0.45901 0.46692 0.46753 0.47348 0.49218 0.49416 0.49934 0.52940 RFO step: Lambda=-5.02641193D-07. 1 2 3 0.00180260 0.00000204 0.00000000 0.00000188 0.00000157 0.00000157 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.79026 2.79046 2.62749 2.78984 2.78912 2.62514 2.59623 2.58900 2.59660 2.60033 2.58639 2.60744 2.68992 2.63967 2.70915 2.91286 2.06816 2.07211 2.07189 2.06800 2.91356 2.06813 2.07217 2.07189 2.06801 2.75320 2.75567 2.64364 2.71618 2.67960 2.66757 2.05401 2.66241 2.06463 2.67877 2.67926 2.66537 2.06673 2.69171 2.07069 2.07073 2.66681 2.06765 2.66619 2.06959 2.67242 2.07017 2.67268 2.07001 2.06937 2.21319 2.21194 2.21898 2.21625 1.98623 2.00430 2.00755 1.89170 2.21951 2.17196 2.02547 2.04687 2.09056 2.05726 2.01346 2.04592 2.02488 2.05906 2.09067 2.01306 2.02503 2.04762 2.08959 2.05761 2.01392 2.04494 2.02559 2.05910 2.09021 2.01349 2.03722 2.04721 2.19761 2.04111 2.04118 2.19971 2.16998 2.06611 2.04710 2.25380 2.16296 1.86639 1.86824 2.33275 2.08209 1.87576 2.27341 2.13295 1.92263 2.12773 2.23196 2.07177 2.07783 2.13357 2.10375 2.08652 2.09268 2.04899 2.12798 2.10605 2.11477 2.08815 2.08022 2.11527 2.08089 2.08702 2.09013 2.09233 2.10003 2.09243 2.08907 2.10149 2.10396 2.08358 2.09553 2.10174 2.08525 2.09610 2.08533 2.09893 2.09892 2.31103 -0.16813 0.16733 -2.30885 2.30069 -0.88931 0.88132 -2.30867 2.30741 -0.17305 0.17376 -2.30284 2.30097 -0.88961 0.87411 -2.31648 3.07028 -0.01819 3.06335 -0.02423 -3.04876 0.03881 -0.01335 3.13061 -3.04846 0.03974 -0.02236 3.11689 -0.00792 3.08398 3.13884 -0.05244 0.00960 3.10991 -3.13698 -0.03667 -0.75261 2.41231 2.39493 -0.72334 -2.60998 0.00083 -0.00208 2.60873 -2.61156 -0.00058 -0.00385 2.60713 -0.03217 3.11772 3.11163 -0.02167 -3.13214 0.02617 0.00226 -3.12262 3.12755 0.03037 -0.00731 -3.10450 0.00343 -3.09334 3.13116 0.03438 3.11016 -0.02713 -0.01311 3.13279 -3.11459 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-0.00033 0.00035 0.00069 -0.00028 -0.00034 -0.00059 0.00070 0.00044 -0.00026 -0.00002 -0.00006 0.00005 0.00013 -0.00007 0.00002 0.00017 -0.00021 0.00004 0.00010 -0.00002 -0.00008 0.00000 0.00002 -0.00002 0.00003 -0.00020 0.00020 -0.00006 -0.00014 0.00015 -0.00010 0.00000 0.00010 -0.00004 -0.00001 0.00006 -0.00012 0.00002 0.00010 0.00010 -0.00006 -0.00004 -0.00005 0.00002 0.00003 0.00000 -0.00013 0.00013 0.00000 -0.00020 0.00020 -0.00007 0.00002 0.00005 -0.00007 0.00002 0.00005 0.00007 -0.00004 -0.00003 -0.00017 0.00142 -0.00122 0.00055 -0.00008 -0.00071 0.00032 -0.00031 -0.00065 0.00097 -0.00109 0.00074 -0.00016 0.00157 -0.00013 0.00160 -0.00026 0.00044 0.00160 -0.00031 -0.00165 0.00026 -0.00033 0.00034 0.00018 -0.00051 0.00045 -0.00022 -0.00125 -0.00064 -0.00079 -0.00018 0.00152 0.00050 0.00108 0.00006 -0.00198 -0.00200 -0.00146 -0.00148 -0.00150 0.00013 -0.00009 0.00154 -0.00147 0.00022 0.00000 0.00169 -0.00127 -0.00125 -0.00065 -0.00063 0.00039 0.00058 0.00037 0.00056 -0.00118 -0.00007 -0.00116 -0.00006 0.00053 0.00000 0.00038 -0.00016 -0.00005 0.00020 0.00016 0.00041 -0.00063 -0.00040 0.00005 0.00028 -0.00005 -0.00009 -0.00032 -0.00036 0.00002 0.00025 0.00004 0.00027 -0.00018 0.00003 -0.00020 0.00000 0.00005 0.00016 -0.00017 -0.00006 -0.00006 -0.00017 -0.00002 -0.00013 0.00012 0.00006 -0.00011 -0.00017 0.00022 0.00018 0.00001 -0.00002 -0.00010 -0.00013 -0.00005 -0.00008 -0.00006 -0.00003 -0.00003 0.00000 2.79030 2.79040 2.62765 2.78978 2.78900 2.62520 2.59631 2.58904 2.59651 2.60028 2.58630 2.60755 2.68972 2.63954 2.70921 2.91275 2.06820 2.07214 2.07190 2.06802 2.91348 2.06816 2.07219 2.07192 2.06803 2.75314 2.75575 2.64381 2.71608 2.67969 2.66756 2.05405 2.66258 2.06464 2.67881 2.67923 2.66556 2.06679 2.69177 2.07074 2.07076 2.66687 2.06772 2.66629 2.06965 2.67252 2.07019 2.67278 2.07002 2.06941 2.21301 2.21158 2.21892 2.21626 1.98622 2.00421 2.00740 1.89180 2.21944 2.17193 2.02505 2.04656 2.09090 2.05794 2.01318 2.04552 2.02436 2.05974 2.09105 2.01282 2.02460 2.04729 2.08994 2.05830 2.01364 2.04461 2.02500 2.05980 2.09065 2.01322 2.03720 2.04715 2.19766 2.04124 2.04111 2.19974 2.17015 2.06589 2.04714 2.25391 2.16294 1.86631 1.86824 2.33276 2.08207 1.87579 2.27321 2.13315 1.92257 2.12759 2.23211 2.07167 2.07783 2.13368 2.10371 2.08651 2.09274 2.04887 2.12800 2.10615 2.11487 2.08810 2.08018 2.11522 2.08091 2.08705 2.09014 2.09220 2.10017 2.09244 2.08886 2.10169 2.10388 2.08361 2.09558 2.10167 2.08527 2.09615 2.08541 2.09889 2.09888 2.31086 -0.16671 0.16611 -2.30830 2.30060 -0.89002 0.88164 -2.30898 2.30675 -0.17208 0.17266 -2.30210 2.30082 -0.88804 0.87398 -2.31488 3.07003 -0.01776 3.06495 -0.02453 -3.05041 0.03908 -0.01368 3.13095 -3.04828 0.03923 -0.02191 3.11666 -0.00917 3.08334 3.13805 -0.05263 0.01112 3.11041 -3.13590 -0.03662 -0.75459 2.41031 2.39348 -0.72481 -2.61148 0.00097 -0.00217 2.61027 -2.61303 -0.00036 -0.00386 2.60882 -0.03344 3.11647 3.11098 -0.02230 -3.13175 0.02674 0.00263 -3.12206 3.12638 0.03029 -0.00847 -3.10456 0.00397 -3.09334 3.13154 0.03423 3.11010 -0.02692 -0.01296 3.13320 -3.11522 0.00702 -0.02897 3.09326 -0.01170 3.13969 3.12517 -0.00662 -3.12557 -0.02353 -0.00736 3.09468 3.11383 -0.04907 -0.00461 3.11568 0.00353 3.14118 -3.11896 0.01869 0.01685 -3.12079 -3.13449 0.01105 0.01077 3.13609 -3.09108 0.03423 0.01331 3.14002 -3.10682 0.01989 -0.00217 3.13733 -3.12737 0.01213 -0.00993 3.13376 -3.13655 0.00715 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000025 0.007936 0.001803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.102237e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 7 8 11 9 10 12 11 12 12 13 11 13 16 17 19 8 28 29 30 31 10 32 33 34 35 14 15 17 16 18 20 36 21 37 23 24 22 38 22 39 40 25 41 26 42 27 43 27 44 45 1.4765 1.4767 1.3904 1.4763 1.4759 1.3892 1.3739 1.37 1.3741 1.376 1.3687 1.3798 1.4234 1.3969 1.4336 1.5414 1.0944 1.0965 1.0964 1.0943 1.5418 1.0944 1.0965 1.0964 1.0943 1.4569 1.4582 1.399 1.4373 1.418 1.4116 1.0869 1.4089 1.0926 1.4175 1.4178 1.4105 1.0937 1.4244 1.0958 1.0958 1.4112 1.0942 1.4109 1.0952 1.4142 1.0955 1.4143 1.0954 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 7 8 9 10 11 12 11 16 16 17 1 1 8 8 28 1 1 7 7 30 2 2 10 10 32 2 2 9 9 34 1 1 3 2 2 3 4 4 5 13 13 15 14 14 16 6 6 15 6 6 14 15 15 21 6 6 23 16 16 22 18 18 22 20 20 21 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 1 1 2 2 3 4 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 11 12 12 12 13 13 17 19 19 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 34 35 34 35 35 3 5 5 3 4 4 5 14 14 15 17 17 16 18 18 15 20 20 14 36 36 21 37 37 23 24 24 22 38 38 22 39 39 21 40 40 25 41 41 26 42 42 27 43 43 27 44 44 26 45 45 126.8062 126.7348 127.1384 126.9817 113.8025 114.8382 115.0239 108.3867 127.1685 124.4442 116.0506 117.2772 119.7802 117.8726 115.3629 117.2225 116.0173 117.9753 119.7864 115.3397 116.0259 117.3198 119.7248 117.8921 115.3891 117.1666 116.058 117.9777 119.7603 115.3644 116.7239 117.2964 125.9138 116.9469 116.9512 126.0343 124.3305 118.3791 117.2902 129.1335 123.9287 106.9365 107.0422 133.6565 119.295 107.4733 130.2566 122.2092 110.1586 121.9101 127.882 118.7036 119.0512 122.2447 120.5359 119.5489 119.9016 117.3984 121.9245 120.6675 121.1676 119.6423 119.1878 121.196 119.2263 119.5774 119.7559 119.8815 120.3231 119.8876 119.6946 120.4062 120.5478 119.3806 120.0651 120.4208 119.476 120.0977 119.4807 120.2601 120.2591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 11 11 11 11 7 7 8 8 12 12 12 12 9 9 10 10 12 12 11 11 13 13 12 12 13 13 11 11 17 17 19 19 16 16 19 19 16 16 17 17 28 28 29 29 32 32 33 33 4 4 5 5 13 13 17 17 13 13 15 15 14 14 18 18 14 14 16 16 6 6 15 15 15 15 37 37 6 6 24 24 6 6 23 23 16 16 38 38 18 18 39 39 19 19 41 41 19 19 42 42 23 23 43 43 24 24 44 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 7 7 8 8 11 11 11 11 9 9 10 10 12 12 12 12 11 11 12 12 12 12 13 13 11 11 13 13 16 16 16 16 17 17 17 17 19 19 19 19 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 28 29 30 31 3 5 3 5 32 33 34 35 3 4 3 4 1 5 2 4 2 3 5 14 1 3 4 14 15 20 15 20 14 36 14 36 23 24 23 24 30 31 30 31 34 35 34 35 15 17 15 17 16 18 16 18 6 36 6 36 6 20 6 20 21 37 21 37 22 38 22 38 22 39 22 39 25 41 25 41 26 42 26 42 21 40 21 40 20 40 20 40 27 43 27 43 27 44 27 44 26 45 26 45 25 45 25 132.4123 -9.633 9.5872 -132.2875 131.8196 -50.9539 50.4961 -132.2773 132.2046 -9.9148 9.9555 -131.9428 131.8361 -50.9712 50.0829 -132.7244 175.9144 -1.0423 175.5172 -1.388 -174.6812 2.2239 -0.7649 179.371 -174.664 2.277 -1.2811 178.5844 -0.4537 176.6993 179.8423 -3.0048 0.5502 178.1847 -179.7358 -2.1013 -43.1211 138.2153 137.2194 -41.4441 -149.5408 0.0477 -0.1193 149.4691 -149.6312 -0.0332 -0.2208 149.3773 -1.8432 178.6321 178.2831 -1.2417 -179.4584 1.4992 0.1294 -178.913 179.1957 1.7399 -0.4189 -177.8747 0.1968 -177.2355 179.4023 1.9701 178.1988 -1.5543 -0.7513 179.4955 -178.453 0.4249 -1.663 177.2149 -0.6675 179.8962 179.0773 -0.359 -179.0826 -1.362 -0.4238 177.2968 178.4197 -2.8129 -0.2524 178.5149 0.1991 179.9671 -178.6937 1.0743 0.9688 -178.7983 -179.5923 0.6405 0.6106 179.6809 -177.0997 1.9706 0.7502 179.8992 -178.0082 1.1407 -0.1182 179.7633 -179.1821 0.6994 -0.5655 179.553 -179.7091 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.2648999999998 AuxInfo=1/0/N:27,25,26,21,22,23,24,18,20,7,8,9,10,17,19,15,14,16,13,11,12,5,4,3,1,2,6/E:(2,3)(6,7)(10,11,12,13)(20,21)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:45NNN2N2N2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s2;s2s9;s1s3s5;s2s3s4;s4s5;s13;s14;s6s15;s6s14;s15;s6;s16;s18;s20s21;s19;s19;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.786554 0.000000 2.394027 2.393227 0.000000 4.156409 2.394991 2.438928 0.000000 2.395512 4.152928 2.436729 2.424834 0.000000 6.493499 7.094418 6.406199 4.710006 4.251176 0.000000 1.490503 5.950274 3.620125 5.184492 3.095838 6.762267 0.000000 1.490430 5.307372 3.062391 5.179964 3.640538 7.741178 1.518436 0.000000 5.958473 1.490373 3.625632 3.086255 5.180283 7.578854 7.234252 6.605518 0.000000 5.319250 1.490291 3.071454 3.635953 5.180512 8.314209 6.609682 5.719534 1.518554 0.000000 1.420753 3.623173 1.380329 2.746961 1.375276 5.617596 2.544614 2.543527 4.795926 4.412052 0.000000 3.622661 1.420066 1.378417 1.378414 2.744245 5.961590 4.791068 4.402564 2.544601 2.544193 2.328594 0.000000 3.635755 3.628868 2.773332 1.376117 1.383162 3.677328 4.444137 4.824975 4.429578 4.817246 2.345283 2.341489 0.000000 4.803269 4.828700 4.220194 2.442115 2.416786 2.284158 5.394450 6.038651 5.415685 6.055675 3.661343 3.678903 1.447119 0.000000 6.174282 5.251909 5.248044 3.019295 3.799897 2.302912 6.808624 7.375400 5.547346 6.497167 4.940632 4.393234 2.600310 1.449233 0.000000 7.070381 6.675891 6.486767 4.394585 4.696822 1.424507 7.526723 8.305840 6.962457 7.912426 5.977671 5.754300 3.731194 2.318838 1.434083 0.000000 5.092480 6.110399 5.129848 3.745854 2.877676 1.401124 5.400474 6.349479 6.757875 7.298673 4.249650 4.859241 2.518603 1.396930 2.297363 2.293583 0.000000 6.928661 4.912178 5.544529 3.115703 4.664893 3.628287 7.704961 8.050937 4.928001 6.112260 5.578351 4.418903 3.308317 2.624743 1.405318 2.449455 3.686958 0.000000 7.414284 8.495726 7.645598 6.108174 5.350687 1.436708 7.489389 8.634913 9.002338 9.702649 6.720883 7.318208 4.994641 3.667764 3.701003 2.556065 2.515858 4.958029 0.000000 8.451654 7.621233 7.723221 5.483884 6.069803 2.571828 8.923932 9.678582 7.726078 8.835297 7.318194 6.861155 5.019375 3.663157 2.482560 1.405118 3.672936 2.864079 3.198895 0.000000 8.301091 6.102606 6.916646 4.481717 6.006958 4.171929 9.041693 9.428730 5.930156 7.240472 6.960697 5.750822 4.670323 3.815686 2.400960 2.770163 4.629969 1.386579 5.285339 2.445523 0.000000 8.971228 7.350287 7.882089 5.490947 6.598235 3.763430 9.580064 10.157304 7.256757 8.516842 7.716271 6.832883 5.371533 4.217169 2.798748 2.383538 4.624060 2.444724 4.564783 1.386748 1.416100 0.000000 8.563863 9.404428 8.709931 7.060095 6.459523 2.458326 8.533829 9.697674 9.909839 10.690945 7.830248 8.307571 6.027680 4.660391 4.421606 3.117350 3.659074 5.502750 1.405273 3.269790 5.559713 4.607817 0.000000 7.399895 9.104006 7.980995 6.728817 5.619501 2.453407 7.424579 8.658110 9.621860 10.198553 6.927985 7.833338 5.520631 4.364877 4.680042 3.697024 3.065075 5.990336 1.406039 4.390443 6.414007 5.737189 2.445865 0.000000 9.565477 10.746810 9.927421 8.388874 7.600387 3.730040 9.413168 10.675644 11.268166 12.016511 8.960884 9.608699 7.297370 5.963645 5.795861 4.471229 4.843937 6.876552 2.415031 4.488106 6.862385 5.803307 1.396439 2.806498 0.000000 8.546194 10.486444 9.298595 8.113877 6.905182 3.726778 8.426236 9.746470 11.018080 11.584057 8.189329 9.204407 6.887125 5.737085 5.993975 4.890372 4.415308 7.269995 2.415452 5.354615 7.566622 6.729457 2.806514 1.396372 2.423090 0.000000 9.560963 11.238329 10.193594 8.854731 7.796750 4.225415 9.367728 10.700897 11.773562 12.425886 9.122938 10.011309 7.670652 6.418019 6.465205 5.206034 5.152176 7.654233 2.788730 5.397696 7.763240 6.760406 2.426406 2.426431 1.398834 1.398965 0.000000 2.189614 6.903907 4.530942 6.014308 3.773667 7.076554 1.095620 2.281355 8.119567 7.491865 3.386833 5.699987 5.156606 5.963646 7.408050 7.988385 5.755880 8.409192 7.637484 9.390692 9.719758 10.154302 8.716782 7.375640 9.470284 8.260364 9.267045 0.000000 2.252566 6.067618 3.910399 5.121487 3.026364 6.322850 1.093437 2.279829 7.413145 6.930653 2.808733 4.899586 4.285608 5.086327 6.455638 7.099496 5.024647 7.386684 7.011567 8.472243 8.679310 9.157254 7.932653 7.073461 8.808719 8.046600 8.862859 1.808762 0.000000 2.252436 4.922898 2.968594 5.112437 3.940381 8.038991 2.281270 1.094057 6.310805 5.381522 2.806377 4.218212 4.948581 6.217071 7.458104 8.474207 6.678680 8.000834 9.012855 9.805233 9.366202 10.179487 9.988441 9.191282 11.028685 10.315456 11.180755 3.198675 2.637336 0.000000 2.189730 5.923712 3.748999 6.007426 4.540294 8.645156 2.281769 1.095657 7.128152 6.087934 3.385432 5.126843 5.720287 6.953986 8.297109 9.232551 7.245630 8.954393 9.508698 10.609825 10.338693 11.085921 10.622575 9.426607 11.564601 10.483797 11.504470 2.637651 3.197486 1.808611 0.000000 6.907794 2.189625 4.532951 3.765462 6.008054 8.076085 8.113000 7.482307 1.095754 2.281550 5.701367 3.386259 5.141478 5.992205 5.909237 7.308423 7.376236 5.069012 9.511469 7.922960 5.893819 7.284404 10.307122 10.247032 11.688920 11.636558 12.298664 9.042672 8.202027 7.083306 8.042516 0.000000 6.081400 2.252595 3.919637 3.010886 5.117152 7.148788 7.420975 6.933099 1.093657 2.280470 4.907339 2.809358 4.266373 5.098672 5.148692 6.505972 6.406353 4.537619 8.549181 7.224617 5.492084 6.765199 9.507074 9.107610 10.842987 10.498314 11.293286 8.217738 7.641617 6.798055 7.440774 1.808859 0.000000 4.944976 2.252331 2.985334 3.934531 5.116790 8.449649 6.327705 5.393531 2.281251 1.093932 4.234988 2.808191 4.941924 6.224316 6.809948 8.177165 7.364555 6.580100 9.789326 9.170518 7.754855 8.960434 10.877622 10.138605 12.158246 11.507434 12.447618 7.106102 6.808784 5.227843 5.610342 3.198711 2.637995 0.000000 5.932528 2.189652 3.755117 4.538360 6.008309 9.247762 7.127490 6.084170 2.281800 1.095730 5.134706 3.385719 5.714928 6.975478 7.401963 8.829265 8.222593 6.957314 10.640419 9.730365 8.044402 9.358707 11.583804 11.173740 12.918761 12.554898 13.366863 8.046575 7.433126 5.594673 6.387672 2.637635 3.198051 1.808640 0.000000 4.604675 6.512910 5.144232 4.258091 2.724496 2.185305 4.718414 5.836411 7.291623 7.635692 4.041704 5.163179 2.903353 2.231740 3.354451 3.326275 1.082933 4.722492 2.820531 4.667301 5.709293 5.686438 4.019061 2.951402 5.004616 4.201409 5.082313 4.925478 4.362864 6.286741 6.690150 8.000777 6.983467 7.594706 8.539995 0.000000 6.579308 3.932647 4.895628 2.494645 4.500824 4.466129 7.472556 7.616848 3.883409 5.110311 5.176759 3.645838 3.127418 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6.083673 2.291223 1.094343 5.109947 3.384284 5.688331 6.949729 7.399322 8.828885 8.198387 6.970511 10.616450 9.752490 8.088419 9.401705 11.594219 11.139283 12.934562 12.528169 13.370611 8.023468 7.427924 5.652876 6.373379 2.627636 3.189958 1.851387 0.000000 4.587365 6.464626 5.138540 4.254847 2.709933 2.176635 4.660396 5.806727 7.288040 7.634976 4.030165 5.139729 2.901054 2.237386 3.358543 3.320486 1.086938 4.740628 2.794605 4.663498 5.741235 5.710093 4.023366 2.899203 5.009323 4.160436 5.073148 4.895381 4.282086 6.190245 6.664973 7.982270 6.995492 7.584115 8.517153 0.000000 6.582416 3.964569 4.942287 2.528262 4.549653 4.476325 7.520093 7.668711 3.861421 5.125970 5.205583 3.690239 3.174227 2.957003 2.170010 3.451095 4.237987 1.092557 5.869534 3.976584 2.195719 3.469711 6.525098 6.835246 7.926473 8.183976 8.669286 8.290368 7.276942 7.529539 8.518825 3.980899 3.545095 5.611503 5.934510 5.187044 0.000000 9.191039 8.696978 8.688079 6.523121 6.867972 2.914092 9.559822 10.447567 8.818982 9.924208 8.158957 7.892108 5.949720 4.520036 3.491651 2.195796 4.220714 3.977536 3.029692 1.093665 3.461800 2.181527 2.760356 4.199972 3.801751 4.948928 4.789982 9.944720 9.078276 10.582358 11.365580 9.045133 8.303951 10.170224 10.822242 5.090303 5.069891 0.000000 9.030940 6.321664 7.475936 5.052988 6.863423 5.294784 9.882105 10.152179 5.896718 7.342257 7.675223 6.212716 5.496078 4.789910 3.427760 3.893585 5.699357 2.170885 6.401543 3.451315 1.095761 2.179884 6.635520 7.550651 7.935518 8.716032 8.891222 10.597351 9.549528 10.009059 11.023567 5.707098 5.481473 7.868977 8.073923 6.776733 2.533918 4.352695 0.000000 10.079554 8.332029 8.994221 6.577742 7.744882 4.716366 10.704066 11.297645 8.105329 9.455071 8.841722 7.904201 6.524436 5.348161 3.922818 3.408302 5.681589 3.452334 5.329646 2.167803 2.184138 1.095781 5.170336 6.518554 6.248371 7.404266 7.291335 11.263787 10.271665 11.280014 12.211949 8.067066 7.599643 9.860167 10.270054 6.727904 4.368828 2.503419 2.499665 0.000000 8.824847 9.204941 8.760315 6.948602 6.656503 2.706338 8.829108 9.917333 9.681547 10.563177 7.993754 8.220709 6.074777 4.694187 4.211508 2.926474 3.932397 5.124593 2.179918 2.830430 5.042723 4.055505 1.094152 3.444706 2.178953 3.920946 3.445013 9.156623 8.158696 10.027083 10.891572 9.968066 9.352811 10.824001 11.392307 4.459512 6.121493 2.359416 6.014791 4.520766 0.000000 6.584141 8.541459 7.302806 6.282273 4.954817 2.684226 6.618120 7.868655 9.123126 9.587924 6.199236 7.257981 5.037170 4.080729 4.644333 3.942709 2.821304 5.984694 2.178982 4.835451 6.596759 6.111320 3.444607 1.095178 3.919652 2.180395 3.445530 6.517760 6.398707 8.432882 8.565547 9.839220 8.597691 9.400203 10.565593 2.508581 6.682734 4.798050 7.666936 6.920324 4.347023 0.000000 10.495266 11.531363 10.826275 9.225282 8.535998 4.642534 10.272069 11.551637 12.056944 12.864260 9.884309 10.449877 8.199632 6.853339 6.562119 5.209341 5.796712 7.548040 3.436471 5.010224 7.395191 6.243510 2.169918 3.920194 1.095486 3.437957 2.179970 10.384979 9.599674 11.775858 12.468472 12.406908 11.680241 13.033865 13.719473 5.984225 8.562029 4.184780 8.339138 6.480185 2.501314 5.015120 0.000000 8.666374 11.001568 9.667075 8.728692 7.266710 4.631932 8.406318 9.812254 11.614986 12.071475 8.476169 9.700346 7.453112 6.444304 6.854951 5.853222 5.099208 8.168606 3.438197 6.384666 8.551104 7.763640 3.922904 2.170586 3.438105 1.095401 2.180376 8.110372 8.111105 10.414175 10.461961 12.306090 11.092674 11.874411 13.033310 4.691709 8.980872 5.941196 9.621328 8.363884 5.016303 2.504275 4.346959 0.000000 10.435436 12.305269 11.215080 9.964987 8.790078 5.362044 10.096561 11.511351 12.896327 13.524036 10.091605 11.077363 8.760693 7.542925 7.609257 6.337778 6.245330 8.801664 3.928636 6.456121 8.878019 7.819794 3.445392 3.444077 2.181708 2.181824 1.095062 9.942951 9.581838 11.947257 12.287777 13.429346 12.433237 13.496127 14.443450 6.080490 9.756374 5.706008 9.902587 8.186749 4.349461 4.350784 2.514861 2.515465 0.000000 0.2832829 0.1096867 0.0809234 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= 289 289 289 290 290 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19701 NPrTT= 102096 LenC2= 15963 LenP2D= 48939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.18D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 290 290 290 290 290 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1137.57373389527 -1137.59677279312 -0.023038897848 -1137.82257513352 -0.225802340405 -1137.82680786638 -0.004232732863 -1137.93699618211 -0.110188315724 -1137.93972779962 -0.002731617514 -1137.94063937186 -0.000911572243 -1137.94082904216 -0.000189670298 -1137.94084768671 -0.000018644551 -1137.94095183437 -0.000104147656 -1137.94096541735 -0.000013582982 -1137.94095963575 0.000005781606 -1137.94096651574 -0.000006879997 -1137.94096673671 -0.000000220964 -1137.94096674039 -0.000000003686 -1137.94096674037 0.000000000021 -1137.94096674051 -0.000000000141 -1137.94096674044 0.000000000074 -1137.94096674 18 1.132829048996e+03 -7.062466367966e+03 2.583813790202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 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. -7.01220396e-01 4.77660763e-01 1.47175519e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 7 7 7 7 7 7 6 6 6 6 6 6 6 6 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 1 -0.003054456 -0.014693316 -0.017651259 -0.013889362 0.009985556 0.016325300 0.001999495 -0.000846691 -0.000164513 0.006045214 -0.006474516 -0.002017465 0.003924400 0.008067709 0.002273777 0.002246114 0.001100693 -0.000339508 -0.008844736 0.009519386 0.005938010 0.012153954 0.003713722 0.005369135 -0.001580816 -0.012397378 -0.007030092 0.013314263 0.003215695 -0.003017637 -0.004300109 -0.010482875 0.006761914 -0.005896374 0.009084896 -0.007249781 0.014753696 0.009516876 0.002687508 0.002952066 -0.001424975 0.000121863 -0.005761452 0.006413728 0.001929093 0.003911221 0.007674027 0.000853593 -0.004409530 -0.005628545 -0.000078258 0.016125018 0.003344907 0.001138737 0.014627855 -0.006401421 -0.000646879 -0.007707254 0.013799915 0.004121859 -0.004853258 -0.012160840 -0.004136699 0.001863252 -0.014960098 -0.003988724 0.001990627 -0.005123407 -0.004115191 0.004847617 0.000518226 0.002278184 -0.007641653 -0.002040644 -0.007460934 -0.001846177 0.007170114 0.008399208 -0.010582583 0.004693186 0.001278444 0.003166468 0.000397156 0.001711842 0.001983283 -0.006497808 -0.003422872 -0.005054386 -0.004692625 -0.003078809 -0.002819508 0.001837146 0.001696503 0.003239677 0.001488370 -0.000995182 -0.002198913 0.006409769 0.003377784 -0.007256398 0.001387623 0.001866075 -0.001141522 -0.002921840 -0.002083186 -0.001007188 0.002867368 0.000050275 -0.000251661 0.000818606 0.000646009 -0.005640786 -0.000740529 0.000070634 0.002066955 -0.004138253 -0.001319481 -0.003298987 -0.003160897 -0.000757524 0.001642592 -0.000534651 -0.002033570 0.003190843 -0.000864535 0.001976784 -0.002295169 -0.000348509 -0.002592541 -0.000743871 0.001778797 0.002819227 -0.003968465 0.001730880 0.000488347 0.017651259 0.006125639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1137.94944130605 -1137.94948762513 -0.000046319086 -1137.94948504302 0.000002582110 -1137.94948836553 -0.000003322506 -1137.94948842092 -0.000000055396 -1137.94948845383 -0.000000032901 -1137.94948845650 -0.000000002674 -1137.94948845671 -0.000000000214 -1137.94948845670 0.000000000016 -1137.94948845671 -0.000000000010 -1137.94948846 10 1.132531373100e+03 -7.056641322310e+03 2.581095637236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.063219 -14.024985 -14.024310 -13.990502 -13.988352 -13.987502 -9.998627 -9.998220 -9.975124 -9.964013 -9.943122 -9.942853 -9.942592 -9.942211 -9.939255 -9.937049 -9.920825 -9.920720 -9.920468 -9.920151 -9.917645 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.15941 0.83074 0.84718 0.75519 0.97516 0.90270 1.14565 0.12884 -0.05368 0.37950 1.15940 0.83075 0.84670 0.75370 0.95585 0.93749 1.13210 0.05988 0.03339 0.36130 1.15971 0.83035 0.88444 0.73422 1.10676 0.92021 0.91686 0.24696 -0.03799 0.27951 1.15971 0.83028 0.88250 0.75356 0.91535 1.10618 0.91891 -0.08672 0.29031 0.31023 1.15970 0.83032 0.88162 0.74564 1.02200 1.00804 0.91372 0.10877 0.11875 0.29021 1.15916 0.83101 0.82269 0.73940 0.98235 0.98868 1.12415 0.08631 0.13125 0.40838 1.17431 0.81433 0.75233 0.60712 0.87783 0.81313 0.94584 0.09904 0.11501 0.20888 1.17431 0.81433 0.75263 0.60560 0.85553 0.83577 0.94508 0.07859 0.13178 0.20773 1.17431 0.81433 0.75234 0.60834 0.89371 0.80966 0.93337 0.14590 0.07826 0.19865 1.17431 0.81432 0.75272 0.60561 0.85051 0.86296 0.92300 0.10749 0.12084 0.18883 1.17440 0.81423 0.78360 0.29254 0.88853 0.86943 0.78494 0.24219 0.02757 0.20328 1.17440 0.81423 0.78406 0.28903 0.87835 0.87651 0.78779 0.13519 0.12159 0.20892 1.17445 0.81383 0.77959 0.36451 0.92868 0.85331 0.75789 -0.03380 0.16703 0.20992 1.17423 0.81379 0.74195 0.48242 0.90383 0.89541 0.84714 -0.07981 -0.17672 0.19973 1.17431 0.81374 0.74915 0.47960 0.89327 0.91791 0.81095 -0.10939 -0.06210 0.19719 1.17432 0.81383 0.75727 0.34374 0.93778 0.81799 0.83670 -0.06689 -0.00624 0.19532 1.17436 0.81393 0.75717 0.56489 0.82725 0.95242 0.80766 0.08147 0.16940 0.21455 1.17438 0.81399 0.75285 0.56864 0.96479 0.89204 0.75652 0.19193 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0.51530 0.25306 0.51524 0.25117 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N N N N N C C C C C C C C 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 H -0.070694 -0.070553 -0.041018 -0.080303 -0.078779 -0.273371 -0.407813 -0.401343 -0.408868 -0.400598 -0.080705 -0.070078 -0.015406 0.198033 0.135360 0.196178 -0.363100 -0.375982 0.425654 -0.342020 -0.254515 -0.238676 -0.394167 -0.366746 -0.217635 -0.218534 -0.243847 0.239629 0.245163 0.247155 0.240368 0.240779 0.246439 0.247417 0.240784 0.299374 0.290006 0.254044 0.221744 0.221175 0.270995 0.257302 0.231918 0.231645 0.233589 0.00000 -4.88505363e-01 5.35718236e-01 1.49268318e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2417 1.3617 0.3794 1.8814 -122.9559 -135.7616 -157.6112 -6.5915 3.0788 2.8684 15.8203 3.0146 -18.8350 -6.5915 3.0788 2.8684 5.1948 35.6719 14.3199 68.2888 12.2358 -4.7648 5.2269 15.6843 1.7182 -29.6240 -10606.7552 -4121.5376 -629.6059 -493.1782 -39.5264 57.7472 -321.1291 -237.1517 -504.4124 -2425.3437 -2082.4625 -853.0579 -51.3175 -94.6895 -75.1919 0 -1137.9494885 3.731E-9 4.686E-5 11.7620404,2.241289,-14.0033294,-4.9005883,2.2889942,2.1325802 C01 [X(C21H18N6)] -0.4885054 0.5357182 0.1492683 @ 0.000006547 0.000083360 0.000077254 0.000057878 -0.000060886 0.000094313 0.000032067 -0.000000684 0.000027809 -0.000011624 -0.000049077 0.000015892 0.000021939 0.000091811 0.000047436 0.000078290 -0.000004842 -0.000137917 0.000089457 0.000050698 -0.000050816 -0.000065148 0.000069125 -0.000050007 0.000081211 0.000008692 0.000047449 -0.000036401 -0.000117766 0.000024972 -0.000061277 -0.000016377 -0.000078871 -0.000034265 0.000014753 -0.000122784 0.000033482 0.000000306 -0.000018083 0.000113055 -0.000052313 -0.000065411 -0.000089235 0.000039772 -0.000024009 0.000058324 -0.000025249 0.000096815 -0.000083638 -0.000022820 0.000130934 0.000088113 0.000016244 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-0.000011302 0.000007359 -0.000001103 336.2648999999998 AuxInfo=1/0/N:27,25,26,21,22,23,24,18,20,7,8,9,10,17,19,15,14,16,13,11,12,5,4,3,1,2,6/E:(2,3)(6,7)(10,11,12,13)(20,21)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:45NNN2N2N2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s2;s2s9;s1s3s5;s2s3s4;s4s5;s13;s14;s6s15;s6s14;s15;s6;s16;s18;s20s21;s19;s19;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000285804 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H18N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.2648999999998 0 1 AuxInfo=1/0/N:27,25,26,21,22,23,24,18,20,7,8,9,10,17,19,15,14,16,13,11,12,5,4,3,1,2,6/E:(2,3)(6,7)(10,11,12,13)(20,21)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:45NNN2N2N2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s2;s2s9;s1s3s5;s2s3s4;s4s5;s13;s14;s6s15;s6s14;s15;s6;s16;s18;s20s21;s19;s19;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3994.inp" -scrdir="/scratch/" chk=000285804-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 000285804 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 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 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000058 0.073077 0.022963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.787526e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2205.0648319180 306 720 306 93 93 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.2648999999998 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1.541790 0.000000 1.390408 3.569356 1.373867 2.736871 1.368660 5.604899 2.563856 2.563153 4.787104 4.399880 0.000000 3.568200 1.389163 1.370040 1.374064 2.733540 5.949943 4.781750 4.392071 2.566254 2.564166 2.298655 0.000000 3.588021 3.582899 2.762001 1.376035 1.379797 3.688635 4.419836 4.806553 4.417439 4.806696 2.318340 2.317321 0.000000 4.776487 4.786578 4.218864 2.433494 2.422789 2.292413 5.377893 6.032675 5.392786 6.044578 3.650309 3.659836 1.456932 0.000000 6.160202 5.243237 5.268539 3.032578 3.822999 2.306683 6.810325 7.388830 5.535741 6.505256 4.946404 4.402737 2.632648 1.458236 0.000000 7.049672 6.666548 6.500553 4.407131 4.706328 1.423442 7.504850 8.302376 6.960247 7.924700 5.975031 5.759468 3.755788 2.328295 1.437340 0.000000 5.070660 6.065688 5.125996 3.739709 2.871273 1.396855 5.362767 6.331783 6.743718 7.292352 4.237683 4.837713 2.520913 1.398957 2.296103 2.287302 0.000000 6.930810 4.933853 5.586250 3.147351 4.710432 3.643767 7.740128 8.093412 4.914903 6.129548 5.603838 4.454678 3.358365 2.644241 1.417985 2.463974 3.698769 0.000000 7.371610 8.455187 7.629588 6.102532 5.325174 1.433622 7.411762 8.585788 8.993147 9.696902 6.691180 7.294193 4.992819 3.669172 3.704316 2.558760 2.504353 4.974555 0.000000 8.439240 7.638945 7.752472 5.513042 6.089688 2.572116 8.913346 9.688610 7.739784 8.865402 7.326632 6.886699 5.056796 3.680517 2.494300 1.411615 3.671026 2.884190 3.202974 0.000000 8.323779 6.159418 6.982483 4.538224 6.070921 4.200060 9.095528 9.493142 5.944381 7.285398 7.007278 5.814117 4.740915 3.855454 2.432002 2.798049 4.657127 1.408889 5.314963 2.469715 0.000000 8.985246 7.398287 7.938795 5.541837 6.649341 3.788311 9.612237 10.205134 7.278199 8.562713 7.752667 6.886552 5.434567 4.254533 2.827246 2.411320 4.646316 2.468009 4.592987 1.410452 1.424390 0.000000 8.560858 9.408073 8.736608 7.084164 6.485652 2.475833 8.512037 9.696206 9.924007 10.718173 7.847564 8.320818 6.066561 4.697235 4.451949 3.136684 3.680882 5.545025 1.417541 3.278686 5.605125 4.643236 0.000000 7.316615 9.043690 7.933452 6.720202 5.545865 2.463787 7.267584 8.548599 9.622152 10.184971 6.856460 7.792644 5.496936 4.358505 4.693991 3.721724 3.043274 6.020428 1.417801 4.424322 6.465885 5.793105 2.454261 0.000000 9.555642 10.754355 9.951266 8.420769 7.619805 3.761980 9.369004 10.657106 11.295827 12.050719 8.972836 9.624580 7.338183 6.008135 5.841549 4.511145 4.872173 6.936972 2.446759 4.524712 6.929640 5.863821 1.411216 2.824744 0.000000 8.458313 10.436558 9.253522 8.116806 6.837114 3.754800 8.252099 9.622378 11.032575 11.579743 8.119570 9.171391 6.874491 5.747277 6.028479 4.936694 4.410472 7.323057 2.448329 5.414093 7.643496 6.811875 2.827518 1.410886 2.443123 0.000000 9.517272 11.226468 10.189934 8.882396 7.779737 4.266996 9.258709 10.630506 11.806605 12.450751 9.100719 10.011375 7.694077 6.456377 6.518015 5.262620 5.174488 7.724831 2.833574 5.461163 7.850188 6.847459 2.453591 2.451873 1.414182 1.414322 0.000000 2.190272 6.857211 4.518871 6.002577 3.749796 7.046402 1.094425 2.291178 8.111077 7.475923 3.386405 5.670456 5.128814 5.951396 7.408100 7.971678 5.734944 8.433154 7.579528 9.379910 9.761185 10.179240 8.717679 7.230753 9.449964 8.097002 9.176258 0.000000 2.206023 6.049420 3.913371 5.101832 3.016091 6.268043 1.096516 2.271273 7.415041 6.938885 2.820926 4.875587 4.255100 5.064073 6.454579 7.072697 4.975635 7.424413 6.924355 8.461113 8.737565 9.193113 7.905813 6.903458 8.758616 7.860975 8.744754 1.851540 0.000000 2.205400 4.945759 2.999187 5.095455 3.914653 7.960457 2.272356 1.096396 6.362627 5.452519 2.818655 4.219311 4.902911 6.170853 7.438412 8.426717 6.605005 8.026253 8.900913 9.777371 9.414617 10.201227 9.920417 9.022302 10.939921 10.128769 11.041694 3.190909 2.568361 0.000000 2.189916 5.882973 3.735909 5.997715 4.520984 8.620107 2.291177 1.094340 7.138718 6.086744 3.384975 5.104123 5.690654 6.939289 8.299384 9.221589 7.225561 8.980410 9.458922 10.609714 10.386245 11.119478 10.618898 9.318181 11.544941 10.359725 11.433537 2.628626 3.189906 1.851129 0.000000 6.858787 2.189771 4.517693 3.746804 5.998473 8.068963 8.105535 7.468912 1.094404 2.290879 5.672102 3.386731 5.122122 5.965905 5.903612 7.313081 7.354443 5.071810 9.502137 7.953274 5.931663 7.328844 10.319124 10.251053 11.715957 11.656237 12.334573 9.013697 8.174257 7.090657 8.020564 0.000000 6.060190 2.206331 3.916430 3.022886 5.109248 7.158578 7.422256 6.942953 1.096547 2.271855 4.885540 2.827133 4.258736 5.083262 5.143406 6.516310 6.404288 4.520418 8.558080 7.247491 5.501754 6.788405 9.536303 9.131537 10.888751 10.538734 11.349380 8.187904 7.631693 6.837143 7.435741 1.851817 0.000000 4.958700 2.204128 3.003297 3.922206 5.103470 8.420155 6.372769 5.460103 2.272719 1.096399 4.232378 2.821184 4.908354 6.182974 6.773300 8.145380 7.335247 6.539596 9.752256 9.145264 7.733768 8.942079 10.871950 10.094919 12.160010 11.472582 12.440936 7.106347 6.841504 5.366049 5.663589 3.190990 2.569117 0.000000 5.887514 2.189752 3.737441 4.521980 5.996341 9.233404 7.137078 6.083673 2.291223 1.094343 5.109947 3.384284 5.688331 6.949729 7.399322 8.828884 8.198387 6.970511 10.616450 9.752489 8.088419 9.401704 11.594219 11.139283 12.934562 12.528169 13.370610 8.023468 7.427925 5.652876 6.373380 2.627635 3.189958 1.851387 0.000000 4.587365 6.464626 5.138540 4.254847 2.709933 2.176635 4.660396 5.806728 7.288040 7.634976 4.030165 5.139729 2.901053 2.237386 3.358543 3.320486 1.086938 4.740628 2.794605 4.663497 5.741235 5.710093 4.023366 2.899203 5.009323 4.160437 5.073148 4.895382 4.282086 6.190246 6.664973 7.982269 6.995492 7.584115 8.517153 0.000000 6.582415 3.964568 4.942287 2.528261 4.549653 4.476325 7.520093 7.668710 3.861421 5.125970 5.205582 3.690239 3.174227 2.957002 2.170010 3.451095 4.237987 1.092556 5.869534 3.976584 2.195719 3.469711 6.525097 6.835246 7.926473 8.183976 8.669286 8.290367 7.276941 7.529539 8.518826 3.980899 3.545095 5.611503 5.934509 5.187044 0.000000 9.191039 8.696978 8.688079 6.523121 6.867973 2.914092 9.559822 10.447568 8.818982 9.924208 8.158958 7.892109 5.949720 4.520037 3.491652 2.195797 4.220714 3.977537 3.029692 1.093665 3.461800 2.181527 2.760356 4.199972 3.801751 4.948928 4.789982 9.944721 9.078276 10.582359 11.365581 9.045133 8.303951 10.170225 10.822242 5.090304 5.069891 0.000000 9.030940 6.321664 7.475936 5.052988 6.863423 5.294784 9.882104 10.152178 5.896717 7.342257 7.675223 6.212716 5.496078 4.789910 3.427759 3.893585 5.699357 2.170885 6.401543 3.451315 1.095761 2.179884 6.635520 7.550651 7.935519 8.716032 8.891222 10.597351 9.549528 10.009059 11.023567 5.707098 5.481473 7.868976 8.073922 6.776732 2.533918 4.352696 0.000000 10.079553 8.332028 8.994220 6.577741 7.744882 4.716366 10.704065 11.297644 8.105329 9.455071 8.841721 7.904201 6.524435 5.348161 3.922818 3.408302 5.681588 3.452334 5.329646 2.167803 2.184137 1.095780 5.170335 6.518554 6.248372 7.404266 7.291334 11.263787 10.271664 11.280014 12.211949 8.067066 7.599643 9.860167 10.270053 6.727903 4.368827 2.503419 2.499665 0.000000 8.824846 9.204941 8.760315 6.948602 6.656503 2.706338 8.829108 9.917333 9.681547 10.563178 7.993754 8.220709 6.074777 4.694187 4.211508 2.926474 3.932397 5.124593 2.179918 2.830431 5.042724 4.055505 1.094152 3.444706 2.178953 3.920946 3.445012 9.156623 8.158695 10.027083 10.891573 9.968066 9.352812 10.824001 11.392307 4.459512 6.121493 2.359416 6.014792 4.520766 0.000000 6.584141 8.541459 7.302806 6.282273 4.954818 2.684227 6.618120 7.868656 9.123127 9.587924 6.199236 7.257981 5.037170 4.080730 4.644334 3.942710 2.821304 5.984694 2.178982 4.835451 6.596760 6.111321 3.444607 1.095178 3.919652 2.180395 3.445530 6.517761 6.398707 8.432883 8.565548 9.839220 8.597691 9.400203 10.565593 2.508581 6.682735 4.798051 7.666936 6.920325 4.347024 0.000000 10.495266 11.531363 10.826275 9.225282 8.535999 4.642534 10.272070 11.551638 12.056944 12.864260 9.884309 10.449877 8.199632 6.853339 6.562120 5.209341 5.796712 7.548040 3.436472 5.010224 7.395191 6.243510 2.169919 3.920195 1.095486 3.437957 2.179970 10.384979 9.599674 11.775858 12.468473 12.406908 11.680241 13.033865 13.719473 5.984226 8.562029 4.184780 8.339138 6.480185 2.501313 5.015120 0.000000 8.666375 11.001568 9.667075 8.728693 7.266710 4.631932 8.406318 9.812255 11.614987 12.071475 8.476170 9.700347 7.453112 6.444304 6.854952 5.853223 5.099208 8.168606 3.438196 6.384666 8.551104 7.763640 3.922904 2.170586 3.438104 1.095401 2.180375 8.110373 8.111105 10.414176 10.461962 12.306090 11.092674 11.874412 13.033310 4.691709 8.980872 5.941196 9.621328 8.363883 5.016303 2.504275 4.346958 0.000000 10.435436 12.305268 11.215080 9.964987 8.790078 5.362044 10.096561 11.511351 12.896327 13.524036 10.091605 11.077363 8.760693 7.542925 7.609257 6.337778 6.245330 8.801664 3.928636 6.456121 8.878020 7.819794 3.445392 3.444077 2.181708 2.181823 1.095063 9.942951 9.581838 11.947257 12.287778 13.429345 12.433237 13.496127 14.443450 6.080490 9.756374 5.706008 9.902587 8.186749 4.349461 4.350784 2.514862 2.515464 0.000000 C21H18N6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.2648999999998 AuxInfo=1/0/N:27,25,26,21,22,23,24,18,20,7,8,9,10,17,19,15,14,16,13,11,12,5,4,3,1,2,6/E:(2,3)(6,7)(10,11,12,13)(20,21)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:45NNN2N2N2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s2;s2s9;s1s3s5;s2s3s4;s4s5;s13;s14;s6s15;s6s14;s15;s6;s16;s18;s20s21;s19;s19;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2832829 0.1096867 0.0809234 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= 19701 NPrTT= 102096 LenC2= 15963 LenP2D= 48939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.18D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 289 290 290 290 290 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1137.60102455210 -1137.62501884654 -0.023994294438 -1137.83616281324 -0.211143966702 -1137.84690545424 -0.010742640998 -1137.94544861572 -0.098543161479 -1137.94839024815 -0.002941632433 -1137.94923575536 -0.000845507208 -1137.94938929280 -0.000153537448 -1137.94940741786 -0.000018125058 -1137.94952059306 -0.000113175202 -1137.94953309629 -0.000012503221 -1137.94952812363 0.000004972660 -1137.94953417172 -0.000006048099 -1137.94953434733 -0.000000175608 -1137.94953435054 -0.000000003210 -1137.94953435066 -0.000000000122 -1137.94953435066 0.000000000003 -1137.94953435071 -0.000000000044 -1137.94953435 18 1.132531093680e+03 -7.056640437559e+03 2.581094977610e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 402653184 MDV= 402460043 LenX= 402460043 LenY= 402365966 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652424 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= 670000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 1.04D+03 2.21D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 2.43D+02 3.04D+00. 135 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 9.92D-01 6.92D-02. 135 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 5.93D-04 1.56D-03. 106 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 1.35D-07 2.12D-05. 17 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 1.95D-11 3.22D-07. 2 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 4.18D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 665 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 435.594 -14.753 344.410 -6.340 -17.482 137.145 751.973 -45.772 667.526 -16.417 -67.037 245.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8106.800S 2018-03-28T15:15:11.000+02:00 -14.06322 -14.02501 -14.02431 -13.99051 -13.98836 -13.98752 -9.99865 -9.99823 -9.97514 -9.96402 -9.94313 -9.94285 -9.94260 -9.94221 -9.93926 -9.93705 -9.92082 -9.92072 -9.92047 -9.92015 -9.91765 -9.90538 -9.90498 -9.90439 -9.89969 -9.89441 -9.89190 -0.94582 -0.91767 -0.91737 -0.89245 -0.81695 -0.80896 -0.79535 -0.76346 -0.73205 -0.69274 -0.68642 -0.68245 -0.66954 -0.66132 -0.65104 -0.60495 -0.57458 -0.57379 -0.56984 -0.55688 -0.55138 -0.53440 -0.52207 -0.51135 -0.49333 -0.48770 -0.48428 -0.46072 -0.45402 -0.44952 -0.44840 -0.43715 -0.42196 -0.41881 -0.41026 -0.39459 -0.39102 -0.38892 -0.38132 -0.37622 -0.36857 -0.35125 -0.34512 -0.34485 -0.33834 -0.33213 -0.32959 -0.32178 -0.31909 -0.31254 -0.31158 -0.30945 -0.30790 -0.30166 -0.30007 -0.29480 -0.28819 -0.24726 -0.24074 -0.23188 -0.20694 -0.20448 -0.20133 -0.19879 -0.19755 -0.18056 -0.07567 -0.05206 -0.05054 -0.04697 -0.03709 -0.00664 0.02976 0.04962 0.05506 0.07287 0.07712 0.08210 0.08489 0.08917 0.09241 0.09885 0.10142 0.10541 0.10791 0.11720 0.12198 0.12745 0.12915 0.13223 0.14014 0.14954 0.15091 0.15333 0.15766 0.16180 0.16925 0.17627 0.18506 0.18932 0.19971 0.20180 0.20637 0.21139 0.21264 0.21828 0.22163 0.23272 0.23522 0.23864 0.24159 0.24804 0.24961 0.25188 0.25320 0.25683 0.26354 0.26804 0.27299 0.27498 0.28182 0.28272 0.28602 0.28895 0.28976 0.29353 0.30041 0.30490 0.31328 0.32265 0.32552 0.33410 0.33588 0.33967 0.34195 0.34831 0.35143 0.35676 0.35763 0.35903 0.36488 0.36584 0.37317 0.37824 0.38378 0.38624 0.38806 0.39183 0.39488 0.39797 0.39955 0.40208 0.40527 0.41267 0.41700 0.41878 0.42241 0.42574 0.42880 0.43713 0.44096 0.44502 0.44768 0.45923 0.46407 0.47494 0.48030 0.48653 0.49572 0.50555 0.51627 0.52577 0.53043 0.53544 0.54966 0.57473 0.58644 0.59507 0.60065 0.60705 0.60994 0.61331 0.62125 0.62475 0.63725 0.65569 0.65695 0.65872 0.67609 0.67968 0.68777 0.69466 0.71570 0.72267 0.73243 0.74695 0.76492 0.77718 0.78067 0.81867 0.82551 0.82885 0.85061 0.85158 0.86576 0.87887 0.88909 0.89257 0.89733 0.91363 0.91813 0.93473 0.94629 0.95322 0.96359 0.97465 0.98533 0.99735 1.01333 1.02990 1.03064 1.03806 1.03880 1.04447 1.05527 1.09514 1.09795 1.10306 1.11306 1.14161 1.15187 1.16512 1.16899 1.17678 1.20554 1.21837 1.22830 1.24292 1.24979 1.26766 1.27712 1.30393 1.30883 1.35904 1.38091 1.38788 1.46088 1.47475 1.48065 1.50136 1.53396 1.56654 22.28380 22.34757 22.44546 22.45478 22.46620 22.47764 22.51109 22.52709 22.54427 22.56932 22.57239 22.58921 22.60585 22.62026 22.63883 22.66094 22.69347 22.70133 22.75978 22.77361 22.81511 31.47582 31.50151 31.53356 31.53690 31.56569 31.60162 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N N N N N C C C C C C C C 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 H -0.070699 -0.070535 -0.040867 -0.079997 -0.078651 -0.273357 -0.407715 -0.401363 -0.408769 -0.400625 -0.080750 -0.070489 -0.015808 0.198186 0.135308 0.196120 -0.363142 -0.375872 0.425738 -0.342117 -0.254504 -0.238671 -0.394201 -0.366764 -0.217562 -0.218551 -0.243852 0.239592 0.245150 0.247159 0.240372 0.240757 0.246453 0.247452 0.240808 0.299438 0.289903 0.254097 0.221737 0.221168 0.271015 0.257278 0.231886 0.231653 0.233590 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N N N N N C C C C C C C C C C C C C C C C C C C C C -0.070699 -0.070535 -0.040867 -0.079997 -0.078651 -0.273357 0.077027 0.086169 0.078441 0.087634 -0.080750 -0.070489 -0.015808 0.198186 0.135308 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