Gaussian 09 GINC-KIMIK2026 CBGUSER 000241430 EM64L-G09RevD.01 16-Jan-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 276.20809999999983 0 1 AuxInfo=1/0/N:18,19,10,12,11,13,14,16,15,17,20,21,6,7,8,9,22,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:40O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s6;s7;s2s8;s3s9;s1s4s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16762.inp" -scrdir="/scratch/" chk=000241430.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 000241430 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 16 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 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 (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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 20 21 22 4 20 5 21 22 39 22 40 10 12 18 11 13 19 14 16 20 15 17 21 14 23 15 24 16 25 17 26 27 28 29 30 31 32 33 34 35 36 37 38 1.1988 1.3716 1.3059 1.3716 1.3059 1.4437 1.0257 1.4436 1.0257 1.4041 1.4049 1.4937 1.4041 1.4049 1.4937 1.406 1.4064 1.4754 1.406 1.4064 1.4754 1.395 1.088 1.395 1.088 1.394 1.0887 1.394 1.0887 1.0887 1.0887 1.094 1.094 1.0998 1.0974 1.0998 1.0998 1.0998 1.0974 1.1 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 22 3 3 22 10 10 12 11 11 13 14 14 16 15 15 17 6 6 14 7 7 15 6 6 16 7 7 17 8 8 10 9 9 11 8 8 12 9 9 13 6 6 6 31 31 32 7 7 7 34 34 35 2 2 8 3 3 9 1 1 4 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 20 21 22 39 39 22 40 40 12 18 18 13 19 19 16 20 20 17 21 21 14 23 23 15 24 24 16 25 25 17 26 26 10 27 27 11 28 28 12 29 29 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 8 37 37 9 38 38 4 5 5 119.0426 119.0421 115.7375 121.8309 120.5863 115.7407 121.8321 120.5899 119.336 120.7642 119.8998 119.336 120.7641 119.8999 119.3301 118.7241 121.9453 119.3301 118.7239 121.9455 120.3438 120.0101 119.6461 120.3438 120.0099 119.6463 120.4399 119.9228 119.6373 120.4399 119.9229 119.6372 120.3131 120.2491 119.4377 120.3131 120.249 119.4378 120.2371 119.71 120.0529 120.2371 119.7102 120.0527 111.2088 112.908 111.2113 107.0444 107.1189 107.0445 111.2139 111.2062 112.908 107.1189 107.0438 107.0452 118.9455 125.9029 115.1509 118.9454 125.9028 115.151 125.6342 125.6357 108.7301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 4 4 21 21 5 5 2 2 39 39 3 3 40 40 12 12 18 18 10 10 18 18 10 10 10 12 12 12 13 13 19 19 11 11 19 19 11 11 11 13 13 13 16 16 20 20 14 14 20 20 14 14 16 16 17 17 21 21 15 15 21 21 15 15 17 17 6 6 23 23 7 7 24 24 6 6 25 25 7 7 26 26 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 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 20 20 5 5 21 21 22 22 22 22 22 22 22 22 10 10 10 10 12 12 12 12 18 18 18 18 18 18 11 11 11 11 13 13 13 13 19 19 19 19 19 19 14 14 14 14 16 16 16 16 20 20 20 20 15 15 15 15 17 17 17 17 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 39 8 37 22 40 9 38 1 5 1 5 1 4 1 4 14 23 14 23 16 25 16 25 31 32 33 31 32 33 15 24 15 24 17 26 17 26 34 35 36 34 35 36 10 27 10 27 12 29 12 29 2 37 2 37 11 28 11 28 13 30 13 30 3 38 3 38 8 27 8 27 9 28 9 28 8 29 8 29 9 30 9 30 169.93 5.3242 177.6322 -2.0512 169.9421 5.3026 177.6371 -2.0468 -12.7043 167.2944 152.1076 -27.8937 -12.686 167.3153 152.1588 -27.8399 -0.024 179.977 179.9498 -0.0492 -0.0073 179.9912 -179.9813 0.0171 -120.2341 0.118 120.472 59.7395 -179.9084 -59.5544 -0.0231 179.9777 179.9479 -0.0513 -0.0081 179.9905 -179.9794 0.0192 120.5464 -120.1597 0.1915 -59.4828 59.8111 -179.8377 -0.0536 -179.9384 -179.8122 0.303 0.0224 179.9703 179.7729 -0.2792 -170.4944 9.2224 9.7536 -170.5296 -0.0541 -179.9389 -179.8131 0.3021 0.023 179.9704 179.7738 -0.2788 -170.4872 9.2299 9.7604 -170.5225 0.0547 179.9404 -179.9463 -0.0606 0.0545 179.9402 -179.9463 -0.0606 0.0079 -179.9398 -179.9905 0.0617 0.008 -179.9392 -179.9907 0.0621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 9732 LenP2D= 30643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.21D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00699 0.00850 0.00887 0.01093 0.01115 0.01297 0.01312 0.01541 0.01542 0.01661 0.01673 0.01734 0.01734 0.01803 0.02014 0.02019 0.02053 0.02055 0.02065 0.02065 0.02088 0.02090 0.02092 0.02092 0.02109 0.02109 0.02111 0.02116 0.02606 0.02947 0.04635 0.05345 0.07167 0.07168 0.07256 0.07257 0.14695 0.15360 0.15987 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16012 0.16046 0.16170 0.20372 0.21994 0.22000 0.22001 0.22007 0.22314 0.22958 0.23070 0.23926 0.24001 0.24791 0.24999 0.25001 0.25003 0.25023 0.25031 0.25325 0.31536 0.33047 0.33225 0.33681 0.33699 0.33700 0.33701 0.33738 0.33857 0.33970 0.34243 0.34359 0.34382 0.34959 0.34963 0.34964 0.35020 0.35047 0.35107 0.35543 0.35878 0.38387 0.39087 0.41253 0.41319 0.41532 0.41540 0.43388 0.43452 0.44667 0.44724 0.44760 0.45202 0.45496 0.45533 0.46550 0.49396 0.50676 0.55837 0.65590 0.70241 0.93216 RFO step: Lambda=-2.71045004D-08. 1 2 3 0.00232358 0.00000237 0.00000000 0.00000167 0.00000018 0.00000018 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 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 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 2.35386 2.60570 2.48993 2.60572 2.48990 2.68434 1.95131 2.68444 1.95131 2.67833 2.69185 2.86843 2.67824 2.69187 2.86847 2.68410 2.69378 2.77165 2.68412 2.69374 2.77169 2.66721 2.07219 2.66723 2.07217 2.65418 2.07332 2.65416 2.07332 2.07459 2.07460 2.06883 2.06881 2.09103 2.08530 2.09090 2.09097 2.09099 2.08530 2.09950 2.09944 2.05254 2.05278 2.08350 2.10323 2.09435 2.08330 2.10322 2.09426 2.05973 2.11788 2.10557 2.05984 2.11788 2.10547 2.06990 2.08720 2.12609 2.06998 2.08736 2.12584 2.11208 2.08357 2.08754 2.11192 2.08359 2.08767 2.11914 2.07935 2.08470 2.11919 2.07922 2.08478 2.10603 2.08810 2.08905 2.10609 2.08800 2.08910 2.09948 2.06874 2.11496 2.09935 2.06890 2.11494 1.94185 1.94750 1.94168 1.88122 1.86628 1.88182 1.94187 1.94167 1.94761 1.86629 1.88144 1.88144 2.11460 2.13382 2.03476 2.11434 2.13401 2.03484 2.18500 2.18502 1.91316 3.08737 0.01541 3.13416 -0.00641 3.08310 0.01585 3.13666 -0.00591 -0.15746 2.98392 2.91486 -0.22694 -0.15390 2.98790 2.91373 -0.22765 0.00062 -3.14066 3.14144 0.00016 -0.00064 3.14047 -3.14146 -0.00036 -2.09191 0.00988 2.11233 1.04889 -3.13250 -1.03005 0.00044 -3.14055 3.14121 0.00022 -0.00032 3.14038 -3.14110 -0.00040 2.10491 -2.09930 0.00274 -1.03753 1.04145 -3.13970 -0.00110 3.14053 3.14051 -0.00105 0.00108 -3.13954 -3.14053 0.00204 -3.13200 0.00863 0.00961 -3.13295 -0.00041 3.14048 -3.14036 0.00053 0.00052 -3.13938 3.14044 0.00053 -3.13521 0.00731 0.00808 -3.13259 0.00025 -3.14138 3.14152 -0.00010 -0.00007 -3.14096 3.14091 0.00002 -0.00021 3.14037 -3.14132 -0.00073 -0.00016 3.13970 -3.14086 -0.00100 0.00006 -0.00001 0.00003 -0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00054 0.00052 0.00007 0.00007 0.00006 0.00006 -0.00008 -0.00008 -0.00007 -0.00007 0.00030 0.00016 0.00029 0.00016 0.00005 0.00001 -0.00002 -0.00005 -0.00006 0.00000 0.00001 0.00007 0.00083 -0.00012 0.00076 -0.00019 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00002 0.00004 -0.00002 0.00004 -0.00002 0.00010 -0.00005 0.00006 -0.00006 0.00007 -0.00008 0.00003 -0.00008 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00006 0.00001 0.00002 -0.00006 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00005 -0.00004 0.00013 -0.00002 -0.00009 0.00012 0.00000 -0.00008 -0.00001 -0.00002 0.00002 -0.00001 -0.00004 0.00005 -0.00003 -0.00002 0.00005 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00003 -0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00005 -0.00002 0.00000 -0.00004 0.00002 0.00005 0.00001 0.00012 -0.00013 0.00001 0.00010 -0.00014 0.00004 0.00001 0.00001 -0.00002 0.00029 -0.00005 0.00009 0.00030 0.00060 -0.00003 -0.00061 0.00040 0.00117 0.00118 0.00152 0.00152 0.00099 0.00099 0.00162 0.00162 -0.00008 -0.00007 -0.00012 -0.00012 0.00005 0.00001 0.00010 0.00006 0.00088 0.00086 0.00091 0.00083 0.00081 0.00086 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00057 0.00058 0.00056 0.00058 0.00058 0.00056 0.00004 0.00005 0.00002 0.00003 -0.00006 -0.00008 -0.00004 -0.00006 0.00056 0.00036 0.00054 0.00033 0.00002 0.00002 -0.00008 -0.00008 -0.00004 -0.00002 0.00006 0.00008 0.00096 -0.00001 0.00085 -0.00011 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00005 0.00007 0.00004 0.00002 0.00006 0.00003 2.35396 2.60565 2.48999 2.60566 2.48996 2.68426 1.95134 2.68436 1.95134 2.67833 2.69184 2.86845 2.67823 2.69185 2.86850 2.68412 2.69380 2.77159 2.68413 2.69376 2.77163 2.66719 2.07219 2.66722 2.07217 2.65418 2.07331 2.65415 2.07331 2.07458 2.07459 2.06883 2.06881 2.09103 2.08528 2.09089 2.09095 2.09098 2.08529 2.09950 2.09945 2.05249 2.05274 2.08363 2.10321 2.09427 2.08342 2.10322 2.09419 2.05972 2.11786 2.10560 2.05983 2.11784 2.10551 2.06987 2.08717 2.12614 2.06995 2.08737 2.12587 2.11208 2.08356 2.08755 2.11194 2.08358 2.08767 2.11915 2.07935 2.08468 2.11919 2.07922 2.08477 2.10605 2.08808 2.08905 2.10610 2.08799 2.08910 2.09949 2.06871 2.11498 2.09937 2.06885 2.11496 1.94181 1.94748 1.94166 1.88123 1.86629 1.88188 1.94185 1.94167 1.94757 1.86631 1.88149 1.88145 2.11472 2.13369 2.03477 2.11444 2.13387 2.03488 2.18501 2.18503 1.91314 3.08767 0.01536 3.13425 -0.00611 3.08370 0.01582 3.13605 -0.00551 -0.15629 2.98510 2.91638 -0.22542 -0.15291 2.98889 2.91535 -0.22604 0.00054 -3.14072 3.14132 0.00005 -0.00058 3.14048 -3.14136 -0.00029 -2.09103 0.01075 2.11324 1.04972 -3.13169 -1.02920 0.00043 -3.14056 3.14121 0.00022 -0.00033 3.14035 -3.14112 -0.00043 2.10548 -2.09872 0.00329 -1.03695 1.04204 -3.13913 -0.00106 3.14058 3.14053 -0.00102 0.00101 -3.13962 -3.14057 0.00199 -3.13144 0.00899 0.01015 -3.13261 -0.00039 3.14050 -3.14044 0.00044 0.00048 -3.13941 3.14050 0.00061 -3.13425 0.00730 0.00893 -3.13270 0.00028 -3.14136 3.14154 -0.00009 -0.00007 -3.14095 3.14092 0.00004 -0.00020 3.14041 -3.14126 -0.00066 -0.00012 3.13972 -3.14080 -0.00097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000008 0.009263 0.002324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.850713e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 20 21 22 4 20 5 21 22 39 22 40 10 12 18 11 13 19 14 16 20 15 17 21 14 23 15 24 16 25 17 26 27 28 29 30 31 32 33 34 35 36 37 38 1.2456 1.3789 1.3176 1.3789 1.3176 1.4205 1.0326 1.4205 1.0326 1.4173 1.4245 1.5179 1.4173 1.4245 1.5179 1.4204 1.4255 1.4667 1.4204 1.4255 1.4667 1.4114 1.0966 1.4114 1.0965 1.4045 1.0972 1.4045 1.0972 1.0978 1.0978 1.0948 1.0948 1.1065 1.1035 1.1065 1.1065 1.1065 1.1035 1.111 1.111 -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 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 4 5 2 2 22 3 3 22 10 10 12 11 11 13 14 14 16 15 15 17 6 6 14 7 7 15 6 6 16 7 7 17 8 8 10 9 9 11 8 8 12 9 9 13 6 6 6 31 31 32 7 7 7 34 34 35 2 2 8 3 3 9 1 1 4 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 20 21 22 39 39 22 40 40 12 18 18 13 19 19 16 20 20 17 21 21 14 23 23 15 24 24 16 25 25 17 26 26 10 27 27 11 28 28 12 29 29 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 8 37 37 9 38 38 4 5 5 117.6019 117.6154 119.3758 120.5061 119.9977 119.3646 120.5057 119.9924 118.0141 121.3455 120.6405 118.0201 121.3455 120.6343 118.5966 119.5875 121.8159 118.601 119.5972 121.8018 121.013 119.3796 119.6074 121.0043 119.3811 119.6145 121.4179 119.1379 119.4442 121.4207 119.1304 119.4489 120.6668 119.6394 119.6937 120.67 119.6336 119.6964 120.2916 118.5302 121.1783 120.2838 118.5391 121.177 111.2597 111.5833 111.2498 107.7859 106.9298 107.8205 111.2612 111.2496 111.5895 106.9307 107.7986 107.7988 121.1577 122.2591 116.5832 121.1426 122.2697 116.5877 125.1914 125.1924 109.6161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 4 4 21 21 5 5 2 2 39 39 3 3 40 40 12 12 18 18 10 10 18 18 10 10 10 12 12 12 13 13 19 19 11 11 19 19 11 11 11 13 13 13 16 16 20 20 14 14 20 20 14 14 16 16 17 17 21 21 15 15 21 21 15 15 17 17 6 6 23 23 7 7 24 24 6 6 25 25 7 7 26 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 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 20 20 5 5 21 21 22 22 22 22 22 22 22 22 10 10 10 10 12 12 12 12 18 18 18 18 18 18 11 11 11 11 13 13 13 13 19 19 19 19 19 19 14 14 14 14 16 16 16 16 20 20 20 20 15 15 15 15 17 17 17 17 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 22 39 8 37 22 40 9 38 1 5 1 5 1 4 1 4 14 23 14 23 16 25 16 25 31 32 33 31 32 33 15 24 15 24 17 26 17 26 34 35 36 34 35 36 10 27 10 27 12 29 12 29 2 37 2 37 11 28 11 28 13 30 13 30 3 38 3 38 8 27 8 27 9 28 9 28 8 29 8 29 9 30 9 176.8935 0.8832 179.5744 -0.3671 176.6484 0.9082 179.7174 -0.3387 -9.0216 170.9662 167.0093 -13.0029 -8.8181 171.1941 166.9444 -13.0435 0.0354 -179.9463 179.9912 0.0094 -0.0365 179.9356 -179.9926 -0.0205 -119.8577 0.5664 121.0276 60.0969 -179.479 -59.0177 0.025 -179.9402 179.978 0.0128 -0.0183 179.9306 -179.9717 -0.0227 120.6024 -120.2809 0.1569 -59.4459 59.6709 -179.8913 -0.0629 179.939 179.938 -0.0601 0.0617 -179.8821 -179.9392 0.1169 -179.4503 0.4945 0.5507 -179.5046 -0.0233 179.9363 -179.9295 0.0302 0.0299 -179.8734 179.9339 0.0306 -179.6343 0.4188 0.4627 -179.4843 0.0143 -179.9876 179.9961 -0.0058 -0.0043 -179.9639 179.9608 0.0012 -0.0123 179.9301 -179.9843 -0.0419 -0.0091 179.8916 -179.958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20809999999983 AuxInfo=1/0/N:18,19,10,12,11,13,14,16,15,17,20,21,6,7,8,9,22,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:40O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s6;s7;s2s8;s3s9;s1s4s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.760837 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0.85981 1.10860 0.91170 -0.07507 0.22413 0.25944 1.15919 0.83112 0.83037 0.73339 0.91712 0.98103 1.18999 0.13046 0.19953 0.46719 1.15919 0.83112 0.83036 0.73338 0.91715 0.99204 1.17897 0.13044 0.21404 0.45264 1.17440 0.81403 0.76189 0.35299 0.91488 0.91691 0.75717 -0.16347 -0.19272 0.19173 1.17440 0.81403 0.76188 0.35304 0.91489 0.91149 0.76261 -0.16354 -0.17985 0.17878 1.17435 0.81399 0.75939 0.39531 0.90644 0.92066 0.79119 -0.14117 -0.26091 0.19474 1.17435 0.81399 0.75939 0.39535 0.90645 0.91611 0.79574 -0.14121 -0.24604 0.17982 1.17436 0.81403 0.75211 0.53335 0.93666 0.91787 0.77605 0.18592 0.10678 0.24348 1.17436 0.81403 0.75210 0.53345 0.93666 0.91302 0.78091 0.18600 0.11178 0.23839 1.17436 0.81401 0.75106 0.54307 0.92354 0.93638 0.77170 -0.00071 0.20201 0.24653 1.17436 0.81401 0.75106 0.54305 0.92354 0.93082 0.77726 -0.00077 0.20338 0.24521 1.17436 0.81402 0.75280 0.53304 0.92827 0.93229 0.76814 0.05471 0.17845 0.25327 1.17436 0.81402 0.75280 0.53298 0.92827 0.92664 0.77378 0.05465 0.18101 0.25081 1.17436 0.81399 0.75347 0.55581 0.95620 0.91856 0.74936 0.14082 0.09100 0.21432 1.17436 0.81399 0.75346 0.55588 0.95621 0.91299 0.75493 0.14087 0.09515 0.21011 1.17416 0.81430 0.72448 0.72366 0.89239 0.92982 0.92787 0.16841 0.23635 0.22861 1.17416 0.81430 0.72448 0.72368 0.89239 0.92979 0.92790 0.16843 0.23616 0.22875 1.17433 0.81411 0.76478 0.50766 0.89275 0.91344 0.80834 0.04472 0.24240 0.23696 1.17433 0.81411 0.76478 0.50766 0.89273 0.90747 0.81433 0.04470 0.24371 0.23564 1.17444 0.81447 0.79728 0.09062 0.84497 0.86876 0.79330 0.10342 0.05101 0.14122 0.52050 0.24305 0.52050 0.24301 0.51924 0.24257 0.51924 0.24256 0.52016 0.25584 0.52016 0.25584 0.51178 0.20783 0.51178 0.20781 0.51017 0.25682 0.51403 0.26084 0.51018 0.25699 0.51019 0.25702 0.51016 0.25681 0.51403 0.26085 0.51673 0.27190 0.51673 0.27189 0.49455 0.23122 0.49455 0.23122 -0.0019 -5.0204 -0.1892 5.0239 -91.2063 -109.6764 -133.9786 -0.0894 2.2766 0.8946 20.4142 1.9440 -22.3582 -0.0894 2.2766 0.8946 -0.0543 8.0252 0.0971 2.2622 38.1067 1.1378 -2.2742 10.6359 -0.7871 -30.3434 -19681.2353 -959.2992 -207.5033 4.9239 -90.4952 0.5757 -12.1729 -71.1092 -15.9103 -3629.7222 -4143.2467 -211.3125 19.3638 10.4017 3.9760 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 0 276.20809999999983 AuxInfo=1/0/N:18,19,10,12,11,13,14,16,15,17,20,21,6,7,8,9,22,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:40O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s6;s7;s2s8;s3s9;s1s4s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.826082 0.000000 2.825691 4.809873 0.000000 2.368284 1.378878 3.610522 0.000000 2.368340 3.610325 1.378885 2.321768 0.000000 7.541731 5.152842 9.936486 6.484597 8.760531 0.000000 7.539256 9.935860 5.152404 8.760843 6.484350 15.007480 0.000000 5.120383 2.426326 7.227228 3.675437 5.986080 2.866130 12.360430 0.000000 5.119083 7.226992 2.426153 5.986531 3.675461 12.360275 2.866007 9.636151 0.000000 7.551619 4.885060 9.673464 6.089661 8.407051 1.417311 14.813931 2.460605 12.072210 0.000000 7.549831 9.673334 4.884976 8.408021 6.089909 14.813289 1.417262 12.072346 2.460665 14.496261 0.000000 6.395165 4.304221 8.942981 5.681717 7.858718 1.424466 13.921948 2.454484 11.359775 2.436061 13.817439 0.000000 6.392545 8.942105 4.303625 7.858478 5.681164 13.922677 1.424475 11.359988 2.454361 13.818503 2.436103 12.785120 0.000000 6.477626 3.701778 8.408560 4.800396 7.109944 2.462166 13.558086 1.420367 10.782481 1.411425 13.186634 2.813987 12.613138 0.000000 6.476344 8.408563 3.701770 7.110970 4.800754 13.557211 2.462031 10.782437 1.420376 13.186108 1.411439 12.612175 2.813895 11.859341 0.000000 5.085045 2.901156 7.561843 4.279516 6.458814 2.467319 12.580751 1.425487 9.983155 2.822801 12.441247 1.404533 11.474239 2.446972 11.223175 0.000000 5.082856 7.561047 2.900556 6.458472 4.278942 12.581430 2.467350 9.983250 1.425465 12.441938 2.822970 11.474515 1.404522 11.223709 2.447017 10.143843 0.000000 8.926726 6.642501 11.399349 7.987187 10.248095 1.517909 16.435132 4.384005 13.823139 2.559505 16.279325 2.556773 15.318866 3.858668 15.038083 3.854758 13.995599 0.000000 8.923887 11.398606 6.642028 10.248391 7.986901 16.435198 1.517931 13.823373 4.383903 16.280306 2.559483 15.317916 2.556721 15.039316 3.858598 13.994687 3.854744 17.845676 0.000000 4.134304 1.317613 5.913417 2.306723 4.622457 4.332603 11.063299 1.466693 8.292408 3.795062 10.706827 3.807718 10.129450 2.495164 9.394031 2.527382 8.736112 5.850511 12.545674 0.000000 4.133717 5.913293 1.317596 4.622940 2.306880 11.062737 4.332505 8.292105 1.466715 10.705983 3.795211 10.129203 3.807537 9.393378 2.495314 8.736084 2.527208 12.544987 5.850435 6.915820 0.000000 1.245611 2.416757 2.416668 1.420492 1.420542 7.521026 7.520087 4.842695 4.842328 7.300399 7.300070 6.539086 6.537834 6.083732 6.083646 5.151069 5.149935 8.983504 8.982410 3.605226 3.605186 0.000000 8.567289 5.842328 10.580514 6.973485 9.282625 2.176265 15.729596 3.449755 12.955721 1.096557 15.357057 3.432911 14.771649 2.173444 14.024455 3.919347 13.386110 2.765966 17.208296 4.667435 11.563541 8.242869 0.000000 8.565576 10.580557 5.842346 9.283937 6.973926 15.728514 2.176228 12.955855 3.449840 15.356824 1.096544 14.770145 3.432936 14.024968 2.173524 13.385186 3.919504 17.206682 2.765955 11.564614 4.667661 8.242730 16.187270 0.000000 6.688746 4.967610 9.372072 6.336218 8.389312 2.180549 14.210310 3.445412 11.758338 3.430669 14.204940 1.097152 13.014650 3.911136 13.056615 2.165982 11.752061 2.754316 15.560886 4.690539 10.603784 7.018350 4.340660 15.190020 0.000000 6.685908 9.371073 4.967027 8.388822 6.335564 14.211798 2.180475 11.758809 3.445349 14.206741 3.430636 13.015180 1.097152 13.058079 3.911045 11.752051 2.166023 15.562819 2.754076 10.604054 4.690404 7.016914 15.192411 4.340578 13.159600 0.000000 6.837441 4.020474 8.455262 4.878261 7.111028 3.451623 13.579164 2.182875 10.756918 2.175423 13.103776 3.911796 12.721909 1.097824 11.743331 3.444491 11.322214 4.733758 15.078916 2.706602 9.329998 6.256502 2.497005 13.885445 5.008947 13.244384 0.000000 6.836554 8.455466 4.020561 7.112401 4.878837 13.577490 3.451538 10.756608 2.182825 13.102444 2.175469 12.720410 3.911711 11.742774 1.097829 11.321418 3.444484 15.076660 4.733774 9.330653 2.706722 6.256738 13.883945 2.497179 13.242405 5.008862 11.532888 0.000000 4.238371 2.575514 6.868616 3.899086 5.882766 3.463697 11.771802 2.172853 9.265628 3.917494 11.718202 2.182507 10.617475 3.433206 10.554302 1.094776 9.319400 4.738202 13.153886 2.736433 8.095591 4.507688 5.014014 12.694637 2.510705 10.839115 4.341667 10.737767 0.000000 4.236124 6.867629 2.574852 5.881889 3.898248 11.773237 3.463703 9.265846 2.172924 11.719353 3.917654 10.618532 2.182476 10.554983 3.433292 9.319878 1.094766 13.155805 4.738125 8.095362 2.736292 4.506277 12.696016 5.014162 10.840133 2.510746 10.738462 4.341698 8.449680 0.000000 9.146841 7.033434 11.710164 8.388560 10.618777 2.178644 16.672554 4.892583 14.130530 3.290594 16.591076 2.881308 15.508393 4.504452 15.386942 4.210831 14.214947 1.106527 18.053214 6.336003 12.899691 9.305788 3.532572 17.547121 2.816483 15.690215 5.406075 15.485047 4.979371 13.330760 0.000000 9.720655 7.277359 12.081088 8.575309 10.874834 2.180379 17.172483 4.903551 14.501955 2.667512 16.949181 3.477293 16.097782 4.076336 15.673683 4.646817 14.752401 1.103492 18.606496 6.340754 13.180873 9.669938 2.411827 17.846891 3.825951 16.389013 4.757217 15.649376 5.618883 13.950076 1.785514 0.000000 9.188663 7.027281 11.704289 8.381600 10.582343 2.178467 16.688331 4.892323 14.110793 3.297103 16.557205 2.873990 15.560660 4.509186 15.332901 4.205748 14.253620 1.106459 18.084008 6.335478 12.854962 9.307730 3.543651 17.490200 2.803595 15.782416 5.413255 15.389641 4.972279 13.403429 1.778117 1.785851 0.000000 9.190755 11.708944 7.029046 10.586599 8.383691 16.697698 2.178656 14.118032 4.892597 16.566706 3.294817 15.568716 2.876930 15.341507 4.507578 14.260602 4.207942 18.094274 1.106493 12.861316 6.336141 9.310558 17.500525 3.539735 15.790035 2.808626 15.398579 5.410911 13.409100 4.975448 18.239740 18.865856 18.371760 0.000000 9.138844 11.703679 7.030542 10.614544 8.385601 16.663894 2.178517 14.123724 4.892062 16.583930 3.292863 15.498901 2.878241 15.380889 4.505912 14.206309 4.208536 18.043798 1.106502 12.894361 6.335092 9.300422 17.540496 3.536504 15.679317 2.810931 15.480541 5.408439 13.321320 4.975948 18.250818 18.842228 18.219830 1.778136 0.000000 9.717942 12.080713 7.277165 10.875787 8.575408 17.172142 2.180478 14.502389 4.903624 16.950132 2.667602 16.096327 3.477341 15.675197 4.076438 14.751266 4.646951 18.605819 1.103495 13.182099 6.340905 9.669208 17.848541 2.411914 16.386290 3.825782 15.652236 4.757428 13.947857 5.618952 18.851212 19.333288 18.854465 1.785633 1.785643 0.000000 4.760249 2.129112 6.070192 2.565086 4.717538 4.918563 11.175414 2.200890 8.347128 4.085174 10.690470 4.654832 10.350880 2.676118 9.333354 3.497791 8.949533 6.412424 12.678777 1.111005 6.918688 3.981622 4.762089 11.479571 5.621440 10.917614 2.414261 9.149286 3.832334 8.419435 6.959663 6.740707 6.963773 13.013859 13.098997 13.240079 0.000000 4.760002 6.070154 2.129181 4.718391 2.565512 11.173621 4.918598 8.346273 2.200940 10.688410 4.085470 10.349695 4.654746 9.331793 2.676410 8.948917 3.497682 12.676594 6.412525 6.918510 1.110977 3.981910 11.477080 4.762515 10.916406 5.621373 9.147739 2.414571 8.419363 3.832199 13.102272 13.236989 13.006759 6.963669 6.959875 6.741057 6.755320 0.000000 3.264495 2.100733 3.824855 1.032587 2.466588 6.860585 8.879431 3.994527 6.041692 6.259926 8.375983 6.237618 8.108883 4.886140 7.022699 4.867711 6.710011 8.378378 10.387591 2.528909 4.609506 2.133240 7.032015 9.173396 7.002400 8.741742 4.729277 6.876732 4.671959 6.275500 8.835139 8.854809 8.833508 10.746007 10.833775 10.929511 2.315118 4.476307 0.000000 3.264434 3.824158 2.100737 2.466602 1.032589 8.877083 6.860709 6.039942 3.994781 8.373002 6.260555 8.107386 6.237386 7.019993 4.886839 6.708997 4.867406 10.384996 8.378517 4.608187 2.529161 2.133232 9.169888 7.032891 8.740501 7.002052 6.873719 4.730223 6.275342 4.671352 10.835166 10.925872 10.740235 8.835347 8.833289 8.855356 4.474633 2.315727 2.198482 0.000000 1.6513825 0.0568936 0.0551273 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 9651 LenP2D= 30320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.77D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -951.079054288638 -950.885503402644 0.193550885994 -951.401085887923 -0.515582485279 -951.473549405977 -0.072463518054 -951.520553265567 -0.047003859590 -951.525689213028 -0.005135947461 -951.526395946008 -0.000706732981 -951.526449261219 -0.000053315211 -951.526464083630 -0.000014822411 -951.526433730490 0.000030353140 -951.526432711372 0.000001019118 -951.526434225370 -0.000001513998 -951.526434200993 0.000000024377 -951.526434250242 -0.000000049248 -951.526434252728 -0.000000002487 -951.526434252857 -0.000000000128 -951.526434252873 -0.000000000017 -951.526434252892 -0.000000000019 -951.526434253 18 9.477064111758e+02 -5.164594363553e+03 1.790973809272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.29771006e-04 -1.97516619e+00 -7.44280230e-02 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 8 7 7 7 7 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 0.000011962 0.066054505 0.002489197 -0.002429773 -0.000187904 -0.001362131 0.002431649 -0.000291286 0.001329244 -0.012764075 0.012905086 -0.000623121 0.012749405 0.012817210 0.001606645 0.009154914 -0.000447922 -0.000089553 -0.009186307 -0.000452639 0.000040744 -0.014113443 -0.011489404 0.003575454 0.014133471 -0.011168936 -0.004419371 0.003749419 -0.002217068 0.000247465 -0.003703559 -0.002130566 -0.000374697 -0.004767547 0.002451237 -0.000700780 0.004767654 0.002390706 0.000870487 -0.000324652 -0.005620850 0.002072739 0.000324020 -0.005453371 -0.002480056 -0.007892769 0.011747490 -0.002757687 0.007849090 0.011458587 0.003604167 0.010591519 0.005018525 -0.000952865 -0.010609043 0.004948936 0.001330109 0.015489221 0.008023012 -0.002187036 -0.015479240 0.007863952 0.002757066 -0.000012768 -0.081859300 -0.003085479 0.005147881 -0.002126720 0.000284694 -0.005145753 -0.002118551 -0.000455832 0.001028416 0.005164690 -0.000797573 -0.001018353 0.005091202 0.001189370 -0.001558552 -0.005841471 0.001206788 0.001552943 -0.005740714 -0.001638678 -0.001784205 -0.001875267 0.000440971 0.001784615 -0.001837698 -0.000560219 0.000732681 0.004009918 0.002357221 0.002095760 -0.003836011 0.000677438 0.000638179 0.002909230 -0.003626503 -0.000628779 0.002634943 0.003827898 -0.000722233 0.004161895 -0.002054288 -0.002094953 -0.003780961 -0.000976346 -0.004907752 -0.006206525 0.000324030 0.004895016 -0.006193211 -0.000763010 -0.001825221 -0.004412022 0.000508084 0.001841162 -0.004362726 -0.000834584 0.081859300 0.011028847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -951.537063937460 -951.537623183030 -0.000559245570 -951.537624634229 -0.000001451199 -951.537624636333 -0.000000002105 -951.537579471937 0.000045164396 -951.537578484491 0.000000987446 -951.537579813705 -0.000001329214 -951.537579820368 -0.000000006663 -951.537579837395 -0.000000017026 -951.537579838348 -0.000000000953 -951.537579838655 -0.000000000307 -951.537579838688 -0.000000000033 -951.537579839 12 9.468637645299e+02 -5.130943503492e+03 1.774518996376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.737032 -14.069481 -14.069472 -14.045477 -14.045456 -10.034881 -9.944748 -9.944748 -9.919160 -9.919143 -9.918759 -9.918744 -9.910397 -9.910391 -9.905743 -9.905734 -9.903211 -9.903193 -9.902144 -9.902124 -9.894068 -9.894057 -0.984741 -0.938547 -0.920917 -0.810212 -0.787023 -0.777467 -0.754741 -0.710035 -0.699752 -0.675180 -0.674924 -0.645188 -0.630975 -0.591822 -0.570545 -0.565676 -0.551191 -0.550763 -0.539201 -0.524758 -0.505043 -0.484801 -0.469584 -0.448008 -0.442581 -0.413208 -0.409215 -0.406525 -0.402956 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0.439557 0.448080 0.454480 0.498614 0.500417 0.508397 0.516040 0.520629 0.528724 0.536102 0.542629 0.545751 0.557662 0.559927 0.591886 0.610108 0.624622 0.624816 0.628015 0.632861 0.646014 0.657493 0.659397 0.679051 0.687615 0.689287 0.697118 0.751657 0.759296 0.759792 0.765159 0.774265 0.779108 0.797336 0.821376 0.845391 0.886288 0.889750 0.896036 0.913956 0.926789 0.950286 0.958138 0.966221 0.968621 0.981432 1.008450 1.014358 1.028574 1.032725 1.051331 1.060030 1.062702 1.063076 1.064611 1.071553 1.091973 1.095833 1.101976 1.144502 1.170827 1.195894 1.206690 1.238839 1.256098 1.271751 1.280075 1.299810 1.328698 1.377370 1.382316 1.458742 1.460828 1.519806 1.555111 1.657882 22.292716 22.294866 22.357381 22.514198 22.514284 22.570900 22.571552 22.584621 22.585112 22.638152 22.639124 22.666276 22.667678 22.715802 22.717037 22.783119 22.783464 31.411049 31.419926 31.517063 31.542232 41.539076 29.117337 22.045602 22.045619 22.046726 22.046751 15.959926 15.953852 15.953922 15.954770 15.954771 15.956829 15.956828 15.954877 15.954879 15.955022 15.955022 15.954738 15.954737 15.954476 15.954474 15.956069 15.956070 2.190347 2.059041 2.471132 1.930314 1.577021 1.556088 1.876567 1.576327 1.657831 1.603888 1.605679 1.538386 1.560399 1.759689 1.618721 1.608228 1.451513 1.440277 1.503023 1.552950 1.456060 1.379324 1.519712 1.165468 1.270965 1.359492 1.376489 1.399828 1.318440 1.326265 1.002337 0.920307 1.294947 1.190152 1.354152 1.330067 1.417466 2.341934 1.180422 1.182864 1.165351 1.088861 1.512713 1.518340 1.410909 1.360446 1.360138 1.330384 1.590058 1.819599 1.859483 1.131753 1.131421 2.418585 1.657634 1.608800 1.668037 1.731648 1.354979 1.357366 1.857286 1.623207 2.046337 1.463010 1.386105 2.108579 1.168309 1.063866 1.202155 1.492209 1.592019 1.218878 1.438948 1.487116 1.161286 1.096117 2.303001 1.750547 1.179518 1.275494 1.233423 1.245530 1.441843 1.465051 0.901663 0.901185 1.127249 1.075647 1.263775 1.598955 1.264901 1.146077 1.733685 1.366866 1.393996 1.407579 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2.926450 2.935821 3.831606 3.955333 5.076446 57.412393 57.412636 57.397102 57.413714 57.413672 57.407686 57.407724 57.406783 57.406724 57.393496 57.393005 57.383864 57.384232 57.398181 57.398241 57.381190 57.381169 80.092551 80.094531 80.045758 80.048739 105.847170 9.468637645299D+02 PT3032.700S 2018-01-16T02:58:58.000+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 36 37 38 39 40 O N N N N 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 -0.150238 0.059678 0.059665 -0.439375 -0.439333 0.472183 0.472265 0.446028 0.446057 -0.440608 -0.440720 -0.361938 -0.361924 -0.389340 -0.389329 -0.367885 -0.367964 -0.820042 -0.820028 -0.399493 -0.399465 0.320519 0.236452 0.236494 0.238191 0.238199 0.224001 0.224008 0.280389 0.280412 0.233014 0.225132 0.232822 0.232796 0.233026 0.225121 0.211375 0.211382 0.274236 0.274237 0.00000 -10.03488 -9.94475 -9.94475 -9.91916 -9.91914 -9.91876 -9.91874 -9.91040 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31.41105 31.41993 31.51706 31.54223 41.53908 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 O 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 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13255 0.85914 0.98223 0.83785 1.30293 1.02484 1.04725 0.43282 0.20942 0.37214 1.15989 0.83011 0.90152 0.77619 0.84214 1.14976 0.87219 -0.07054 0.22138 0.26192 1.15989 0.83011 0.90151 0.77615 0.84205 1.14161 0.88049 -0.07061 0.22239 0.26094 1.15917 0.83114 0.83061 0.72271 0.92029 0.96601 1.20678 0.13055 0.17371 0.48276 1.15917 0.83113 0.83061 0.72277 0.92022 0.97256 1.20023 0.13058 0.18199 0.47451 1.17445 0.81406 0.76057 0.38459 0.90331 0.91134 0.74794 -0.14511 -0.19620 0.20006 1.17445 0.81406 0.76057 0.38458 0.90328 0.90669 0.75263 -0.14502 -0.18475 0.18852 1.17436 0.81401 0.75861 0.40770 0.90006 0.91993 0.78699 -0.13760 -0.28139 0.20250 1.17436 0.81401 0.75861 0.40772 0.90003 0.91609 0.79085 -0.13752 -0.26746 0.18854 1.17440 0.81406 0.75181 0.54582 0.92705 0.91530 0.76945 0.16679 0.10418 0.25046 1.17440 0.81406 0.75180 0.54580 0.92702 0.91111 0.77368 0.16677 0.10813 0.24657 1.17439 0.81404 0.75075 0.55748 0.91651 0.93182 0.76408 0.00362 0.18485 0.24925 1.17439 0.81404 0.75075 0.55750 0.91650 0.92709 0.76880 0.00366 0.18688 0.24716 1.17439 0.81405 0.75207 0.54949 0.91992 0.92730 0.76159 0.06717 0.16094 0.25668 1.17439 0.81405 0.75207 0.54949 0.91989 0.92260 0.76631 0.06721 0.16390 0.25370 1.17439 0.81401 0.75356 0.56639 0.94794 0.91690 0.74402 0.12620 0.10575 0.22040 1.17439 0.81401 0.75356 0.56641 0.94791 0.91193 0.74903 0.12613 0.10869 0.21749 1.17419 0.81432 0.72338 0.73174 0.87722 0.92910 0.92500 0.15973 0.24170 0.22919 1.17419 0.81432 0.72338 0.73175 0.87723 0.92890 0.92518 0.15974 0.24120 0.22968 1.17435 0.81411 0.76483 0.51182 0.89791 0.90816 0.79883 0.04032 0.23050 0.24714 1.17435 0.81411 0.76484 0.51181 0.89795 0.90512 0.80182 0.04040 0.23087 0.24667 1.17446 0.81453 0.79767 0.07449 0.84016 0.86493 0.79415 0.11114 0.03685 0.14669 0.51658 0.25323 0.51659 0.25319 0.51551 0.25276 0.51551 0.25277 0.51583 0.26545 0.51583 0.26545 0.51103 0.20935 0.51103 0.20928 0.50724 0.25944 0.51127 0.26544 0.50734 0.26000 0.50731 0.25993 0.50726 0.25953 0.51127 0.26544 0.51363 0.28616 0.51363 0.28610 0.49494 0.24544 0.49494 0.24545 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 O N N N N 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 -0.201166 0.055441 0.055472 -0.423725 -0.423784 0.444997 0.444989 0.454829 0.454765 -0.419309 -0.419354 -0.346798 -0.346773 -0.383606 -0.383604 -0.369557 -0.369554 -0.805572 -0.805570 -0.387972 -0.387953 0.344928 0.230188 0.230229 0.231727 0.231718 0.218722 0.218723 0.279619 0.279694 0.233327 0.223295 0.232661 0.232764 0.233208 0.223293 0.200215 0.200273 0.259615 0.259607 0.00000 1.15640933e-03 -2.27974420e+00 -9.73833455e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0029 -5.7945 -0.2475 5.7998 -84.4079 -113.2824 -135.9669 -0.0576 0.8858 0.8127 26.8112 -2.0633 -24.7478 -0.0576 0.8858 0.8127 0.0696 -10.4227 -1.0536 1.7702 36.6530 -0.1413 -1.7456 6.8727 -1.5128 -22.1835 -20019.2776 -866.6108 -182.0596 0.3601 -10.6571 -0.2634 -10.3844 -8.1707 -15.1466 -3767.6298 -4358.1894 -196.1034 24.0281 15.6361 2.2310 0 -951.5375798 8.65E-9 1.538E-5 19.9334515,-1.5340441,-18.3994074,-0.0427921,0.6585336,0.6041968 C01 [X(C17H18N4O1)] 0.0011564 -2.2797442 -0.0973833 @ -0.000000190 0.000062865 0.000003506 -0.000038714 0.000001640 -0.000010367 0.000044956 0.000001647 0.000008431 -0.000003982 0.000028550 -0.000009400 -0.000000901 0.000028233 0.000009668 -0.000012848 0.000000998 -0.000000312 0.000013139 0.000003635 0.000001858 -0.000020779 -0.000003433 -0.000002771 0.000021249 -0.000004850 0.000004914 0.000003139 -0.000002121 0.000007086 -0.000002490 0.000001231 -0.000006780 0.000006094 -0.000002149 -0.000005883 -0.000004010 -0.000001866 0.000006676 0.000008060 0.000002078 -0.000004489 -0.000007800 0.000001441 0.000004622 0.000013227 -0.000000852 0.000001928 -0.000015403 -0.000000556 0.000003589 0.000008008 -0.000004522 -0.000003280 -0.000008001 -0.000002775 0.000004622 0.000043329 -0.000007500 0.000023141 -0.000047731 -0.000003583 -0.000034255 0.000000418 -0.000097685 -0.000000627 -0.000003407 0.000002330 -0.000003745 0.000002664 0.000004138 -0.000000387 -0.000000346 -0.000005289 0.000002631 0.000000938 -0.000005138 0.000000714 -0.000000341 0.000003672 -0.000004320 -0.000000229 0.000005558 -0.000002239 -0.000000573 -0.000002289 0.000000450 0.000002149 -0.000002457 0.000000173 -0.000000460 -0.000007806 0.000004424 -0.000003354 0.000004600 -0.000004911 -0.000002664 0.000003332 0.000009124 0.000004137 0.000001301 -0.000004403 -0.000001749 -0.000005243 0.000000865 0.000003611 0.000005250 0.000003933 -0.000004867 0.000003126 -0.000008739 0.000006075 0.000003401 0.000007373 -0.000011035 -0.000004998 -0.000001036 0.000010678 -0.000003913 -0.000001785 276.20809999999983 AuxInfo=1/0/N:18,19,10,12,11,13,14,16,15,17,20,21,6,7,8,9,22,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:40O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s6;s7;s2s8;s3s9;s1s4s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000241430 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H18N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.20809999999983 0 1 AuxInfo=1/0/N:18,19,10,12,11,13,14,16,15,17,20,21,6,7,8,9,22,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:40O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s6;s7;s2s8;s3s9;s1s4s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30636.inp" -scrdir="/scratch/" chk=000241430-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 000241430 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 16 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 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 (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| 0.000096 0.000017 0.136091 0.027385 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.079777e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1458.0231354480 256 600 256 78 78 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 40 40 40 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 0 276.20809999999983 AuxInfo=1/0/N:18,19,10,12,11,13,14,16,15,17,20,21,6,7,8,9,22,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:40O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s6;s7;s2s8;s3s9;s1s4s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.826082 0.000000 2.825690 4.809873 0.000000 2.368284 1.378878 3.610522 0.000000 2.368340 3.610325 1.378886 2.321768 0.000000 7.541731 5.152842 9.936486 6.484597 8.760532 0.000000 7.539257 9.935861 5.152405 8.760844 6.484351 15.007481 0.000000 5.120383 2.426326 7.227228 3.675436 5.986080 2.866131 12.360431 0.000000 5.119083 7.226992 2.426153 5.986532 3.675462 12.360276 2.866007 9.636151 0.000000 7.551619 4.885060 9.673464 6.089661 8.407051 1.417312 14.813932 2.460606 12.072210 0.000000 7.549831 9.673335 4.884977 8.408022 6.089909 14.813289 1.417262 12.072347 2.460665 14.496262 0.000000 6.395164 4.304221 8.942980 5.681716 7.858718 1.424466 13.921948 2.454484 11.359775 2.436061 13.817439 0.000000 6.392546 8.942105 4.303625 7.858479 5.681164 13.922678 1.424475 11.359988 2.454361 13.818504 2.436103 12.785120 0.000000 6.477626 3.701778 8.408560 4.800396 7.109944 2.462167 13.558086 1.420367 10.782481 1.411425 13.186634 2.813987 12.613139 0.000000 6.476344 8.408563 3.701770 7.110970 4.800753 13.557211 2.462031 10.782436 1.420375 13.186108 1.411440 12.612175 2.813895 11.859341 0.000000 5.085045 2.901156 7.561843 4.279515 6.458815 2.467319 12.580751 1.425487 9.983155 2.822802 12.441247 1.404533 11.474239 2.446972 11.223174 0.000000 5.082856 7.561047 2.900556 6.458473 4.278942 12.581431 2.467351 9.983250 1.425466 12.441938 2.822970 11.474515 1.404522 11.223709 2.447017 10.143843 0.000000 8.926725 6.642501 11.399349 7.987186 10.248094 1.517908 16.435132 4.384005 13.823139 2.559505 16.279326 2.556773 15.318866 3.858667 15.038082 3.854758 13.995599 0.000000 8.923887 11.398605 6.642028 10.248391 7.986901 16.435198 1.517930 13.823373 4.383903 16.280306 2.559483 15.317916 2.556720 15.039315 3.858598 13.994686 3.854743 17.845675 0.000000 4.134304 1.317613 5.913417 2.306723 4.622458 4.332603 11.063300 1.466692 8.292408 3.795062 10.706828 3.807717 10.129451 2.495163 9.394031 2.527381 8.736113 5.850510 12.545675 0.000000 4.133717 5.913293 1.317597 4.622941 2.306880 11.062737 4.332506 8.292105 1.466716 10.705983 3.795211 10.129203 3.807538 9.393378 2.495313 8.736084 2.527209 12.544987 5.850435 6.915820 0.000000 1.245611 2.416757 2.416667 1.420492 1.420542 7.521026 7.520087 4.842695 4.842328 7.300399 7.300070 6.539086 6.537834 6.083732 6.083645 5.151069 5.149935 8.983504 8.982409 3.605227 3.605186 0.000000 8.567289 5.842328 10.580514 6.973485 9.282625 2.176265 15.729596 3.449755 12.955722 1.096557 15.357058 3.432912 14.771650 2.173444 14.024454 3.919348 13.386111 2.765965 17.208295 4.667435 11.563541 8.242870 0.000000 8.565576 10.580557 5.842347 9.283938 6.973927 15.728515 2.176227 12.955855 3.449840 15.356825 1.096544 14.770145 3.432936 14.024969 2.173525 13.385187 3.919504 17.206682 2.765955 11.564615 4.667661 8.242730 16.187271 0.000000 6.688746 4.967610 9.372071 6.336217 8.389312 2.180549 14.210310 3.445413 11.758339 3.430670 14.204941 1.097152 13.014651 3.911136 13.056615 2.165983 11.752061 2.754316 15.560885 4.690539 10.603784 7.018351 4.340660 15.190020 0.000000 6.685908 9.371072 4.967027 8.388822 6.335564 14.211798 2.180475 11.758809 3.445349 14.206741 3.430636 13.015180 1.097152 13.058079 3.911045 11.752050 2.166022 15.562818 2.754076 10.604054 4.690404 7.016913 15.192410 4.340578 13.159599 0.000000 6.837440 4.020474 8.455262 4.878260 7.111028 3.451623 13.579164 2.182875 10.756918 2.175423 13.103777 3.911796 12.721909 1.097824 11.743331 3.444491 11.322214 4.733757 15.078916 2.706602 9.329998 6.256502 2.497005 13.885446 5.008948 13.244383 0.000000 6.836554 8.455466 4.020561 7.112401 4.878836 13.577490 3.451538 10.756608 2.182824 13.102444 2.175470 12.720410 3.911711 11.742774 1.097829 11.321418 3.444484 15.076659 4.733774 9.330653 2.706722 6.256737 13.883945 2.497180 13.242405 5.008862 11.532888 0.000000 4.238370 2.575514 6.868615 3.899086 5.882766 3.463698 11.771802 2.172853 9.265628 3.917495 11.718202 2.182507 10.617475 3.433206 10.554301 1.094776 9.319400 4.738202 13.153886 2.736433 8.095591 4.507689 5.014014 12.694637 2.510706 10.839115 4.341668 10.737767 0.000000 4.236125 6.867630 2.574852 5.881890 3.898249 11.773238 3.463703 9.265847 2.172925 11.719354 3.917654 10.618532 2.182476 10.554983 3.433292 9.319878 1.094767 13.155805 4.738124 8.095363 2.736293 4.506277 12.696017 5.014162 10.840133 2.510745 10.738463 4.341698 8.449681 0.000000 9.146840 7.033434 11.710163 8.388560 10.618777 2.178643 16.672554 4.892583 14.130530 3.290594 16.591076 2.881309 15.508393 4.504452 15.386942 4.210831 14.214947 1.106527 18.053213 6.336003 12.899691 9.305788 3.532572 17.547121 2.816483 15.690215 5.406075 15.485047 4.979371 13.330760 0.000000 9.720655 7.277359 12.081087 8.575308 10.874834 2.180378 17.172483 4.903551 14.501955 2.667511 16.949181 3.477293 16.097782 4.076336 15.673682 4.646817 14.752401 1.103492 18.606495 6.340753 13.180873 9.669938 2.411827 17.846891 3.825951 16.389012 4.757216 15.649376 5.618883 13.950076 1.785514 0.000000 9.188663 7.027282 11.704289 8.381599 10.582344 2.178467 16.688332 4.892324 14.110794 3.297104 16.557206 2.873991 15.560660 4.509186 15.332901 4.205748 14.253620 1.106459 18.084008 6.335478 12.854962 9.307731 3.543652 17.490200 2.803595 15.782416 5.413255 15.389641 4.972280 13.403429 1.778117 1.785852 0.000000 9.190755 11.708944 7.029047 10.586600 8.383691 16.697699 2.178656 14.118033 4.892597 16.566707 3.294817 15.568716 2.876930 15.341507 4.507579 14.260602 4.207942 18.094274 1.106493 12.861317 6.336142 9.310558 17.500525 3.539735 15.790035 2.808626 15.398579 5.410911 13.409100 4.975448 18.239740 18.865856 18.371761 0.000000 9.138844 11.703679 7.030542 10.614544 8.385601 16.663894 2.178517 14.123724 4.892063 16.583931 3.292863 15.498901 2.878241 15.380889 4.505913 14.206309 4.208535 18.043798 1.106503 12.894361 6.335093 9.300422 17.540496 3.536504 15.679317 2.810932 15.480542 5.408440 13.321320 4.975948 18.250818 18.842228 18.219831 1.778136 0.000000 9.717942 12.080714 7.277165 10.875788 8.575408 17.172143 2.180479 14.502389 4.903624 16.950133 2.667602 16.096327 3.477342 15.675198 4.076439 14.751267 4.646951 18.605819 1.103496 13.182100 6.340905 9.669208 17.848542 2.411914 16.386291 3.825782 15.652236 4.757428 13.947857 5.618953 18.851212 19.333288 18.854466 1.785633 1.785644 0.000000 4.760249 2.129112 6.070192 2.565085 4.717538 4.918563 11.175414 2.200889 8.347128 4.085174 10.690471 4.654832 10.350880 2.676119 9.333353 3.497791 8.949533 6.412424 12.678777 1.111005 6.918688 3.981622 4.762090 11.479571 5.621440 10.917613 2.414262 9.149286 3.832334 8.419435 6.959663 6.740707 6.963774 13.013859 13.098997 13.240079 0.000000 4.760001 6.070154 2.129181 4.718391 2.565512 11.173621 4.918598 8.346272 2.200939 10.688409 4.085471 10.349695 4.654746 9.331793 2.676410 8.948917 3.497682 12.676593 6.412524 6.918510 1.110976 3.981909 11.477080 4.762516 10.916406 5.621372 9.147739 2.414571 8.419362 3.832200 13.102271 13.236988 13.006759 6.963669 6.959876 6.741058 6.755320 0.000000 3.264495 2.100732 3.824855 1.032587 2.466588 6.860585 8.879431 3.994526 6.041692 6.259925 8.375984 6.237618 8.108884 4.886140 7.022699 4.867711 6.710012 8.378377 10.387591 2.528909 4.609506 2.133240 7.032014 9.173397 7.002400 8.741742 4.729276 6.876732 4.671958 6.275500 8.835138 8.854808 8.833508 10.746008 10.833775 10.929512 2.315118 4.476307 0.000000 3.264434 3.824158 2.100737 2.466602 1.032589 8.877083 6.860709 6.039942 3.994782 8.373003 6.260556 8.107386 6.237386 7.019993 4.886839 6.708997 4.867407 10.384996 8.378517 4.608187 2.529161 2.133232 9.169888 7.032891 8.740501 7.002052 6.873719 4.730223 6.275342 4.671353 10.835166 10.925871 10.740235 8.835348 8.833289 8.855357 4.474633 2.315726 2.198482 0.000000 C17H18N4O 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 0 276.20809999999983 AuxInfo=1/0/N:18,19,10,12,11,13,14,16,15,17,20,21,6,7,8,9,22,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:40O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s6;s7;s2s8;s3s9;s1s4s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6513824 0.0568936 0.0551273 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= 14196 NPrTT= 72906 LenC2= 9651 LenP2D= 30320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.77D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -951.097581854681 -950.774615955910 0.322965898771 -951.403889581317 -0.629273625407 -951.511929633821 -0.108040052503 -951.519418195432 -0.007488561611 -951.536576798615 -0.017158603183 -951.537585925749 -0.001009127134 -951.537624511005 -0.000038585256 -951.537638299079 -0.000013788074 -951.537575533049 0.000062766031 -951.537574939206 0.000000593843 -951.537575823501 -0.000000884295 -951.537575857679 -0.000000034178 -951.537575891236 -0.000000033557 -951.537575892992 -0.000000001756 -951.537575893219 -0.000000000227 -951.537575893227 -0.000000000007 -951.537575893237 -0.000000000010 -951.537575893 18 9.468637747609e+02 -5.130943476152e+03 1.774518990050e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589066. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.66D+03 3.40D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 5.41D+02 8.01D+00. 120 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.73D+00 1.65D-01. 120 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 6.67D-04 2.35D-03. 86 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 7.81D-08 3.53D-05. 13 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 1.04D-11 3.36D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.82D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 581 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 581.448 0.064 210.121 1.094 -0.213 96.805 914.252 0.196 454.570 9.568 -0.747 149.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2571.900S 2018-01-16T03:09:59.000+01:00 -18.73703 -14.06948 -14.06947 -14.04548 -14.04546 -10.03488 -9.94475 -9.94475 -9.91916 -9.91914 -9.91876 -9.91874 -9.91040 -9.91039 -9.90574 -9.90573 -9.90321 -9.90319 -9.90214 -9.90212 -9.89407 -9.89406 -0.98474 -0.93855 -0.92092 -0.81021 -0.78702 -0.77747 -0.75474 -0.71004 -0.69975 -0.67518 -0.67492 -0.64519 -0.63098 -0.59182 -0.57055 -0.56568 -0.55119 -0.55076 -0.53920 -0.52476 -0.50504 -0.48480 -0.46958 -0.44801 -0.44258 -0.41321 -0.40921 -0.40652 -0.40296 -0.40225 -0.37557 -0.37444 -0.37253 -0.37217 -0.37157 -0.36829 -0.36761 -0.35689 -0.33951 -0.33949 -0.33659 -0.31815 -0.30938 -0.30881 -0.30183 -0.29644 -0.29636 -0.24786 -0.24430 -0.24049 -0.23636 -0.22714 -0.22713 -0.21604 -0.19732 -0.18599 -0.08541 -0.07125 -0.03831 -0.03823 -0.00585 0.00438 0.01436 0.01563 0.06259 0.07219 0.09197 0.09411 0.09993 0.10149 0.10174 0.10220 0.10963 0.11956 0.13568 0.13612 0.14113 0.14206 0.15341 0.15458 0.15790 0.15934 0.16666 0.17330 0.17977 0.17979 0.18250 0.18782 0.21193 0.21785 0.21867 0.22132 0.22783 0.23095 0.24580 0.24617 0.25795 0.25807 0.26097 0.26433 0.26772 0.27291 0.28473 0.29135 0.29657 0.30045 0.30975 0.31893 0.32225 0.33671 0.33958 0.34041 0.34148 0.35239 0.35261 0.35607 0.35751 0.36860 0.37085 0.37744 0.38181 0.38895 0.38929 0.39264 0.39445 0.39802 0.40040 0.40517 0.40801 0.41819 0.42289 0.42447 0.42751 0.43345 0.43431 0.43632 0.43956 0.44808 0.45448 0.49862 0.50042 0.50840 0.51604 0.52063 0.52872 0.53610 0.54263 0.54575 0.55766 0.55993 0.59189 0.61011 0.62462 0.62482 0.62802 0.63286 0.64601 0.65748 0.65938 0.67904 0.68761 0.68928 0.69711 0.75166 0.75930 0.75979 0.76516 0.77426 0.77911 0.79734 0.82138 0.84539 0.88629 0.88975 0.89604 0.91396 0.92679 0.95029 0.95814 0.96622 0.96862 0.98143 1.00845 1.01436 1.02857 1.03272 1.05133 1.06003 1.06270 1.06307 1.06461 1.07155 1.09197 1.09583 1.10198 1.14451 1.17084 1.19590 1.20669 1.23884 1.25610 1.27175 1.28008 1.29981 1.32870 1.37737 1.38232 1.45874 1.46083 1.51981 1.55511 1.65788 22.29272 22.29487 22.35738 22.51420 22.51428 22.57090 22.57155 22.58462 22.58511 22.63815 22.63912 22.66628 22.66768 22.71580 22.71704 22.78312 22.78346 31.41105 31.41993 31.51706 31.54223 41.53908 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 O N N N N 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 -0.201166 0.055447 0.055468 -0.423722 -0.423787 0.444965 0.445013 0.454842 0.454759 -0.419292 -0.419351 -0.346790 -0.346775 -0.383608 -0.383596 -0.369566 -0.369529 -0.805558 -0.805588 -0.387980 -0.387950 0.344928 0.230187 0.230217 0.231723 0.231712 0.218722 0.218712 0.279622 0.279679 0.233323 0.223295 0.232661 0.232764 0.233212 0.223295 0.200212 0.200278 0.259615 0.259608 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 O N N N N C C C C C C C C C C C C C C C C C -0.201166 0.055447 0.055468 -0.164107 -0.164180 0.444965 0.445013 0.454842 0.454759 -0.189105 -0.189134 -0.115067 -0.115063 -0.164886 -0.164884 -0.089944 -0.089850 -0.116279 -0.116317 -0.187768 -0.187672 0.344928 0.00000 -1.56130580e-03 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