Gaussian 09 GINC-KIMIK2024 CBGUSER 000286622 EM64L-G09RevD.01 16-Apr-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 268.14479999999986 0 1 AuxInfo=1/0/N:13,16,12,11,18,15,14,17,19,20,10,8,9,7,6,5,3,2,1,4/CRV:5.3,8.3,9.3,10.3,12.2,13.2,14.2,20.1/rA:34OOOO1NNN2N2N2NCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;;;;s5;;s11s12;s1s11;s2s12s14;s3s12;s5s8;s7s17;s4s9s18;s8s9s10;s11;s12;s13;s13;s14;s15;s16;s16;s1;s2;s6;s3;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28563.inp" -scrdir="/scratch/" chk=000286622.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 000286622 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 16 16 17 18 14 29 15 30 16 32 19 6 11 17 7 31 18 17 20 19 20 20 33 34 13 14 21 13 15 16 22 23 24 15 25 26 27 28 18 19 1.428 0.9818 1.4437 0.981 1.4333 0.9782 1.2032 1.4398 1.4885 1.424 1.3385 1.0426 1.3344 1.3196 1.4466 1.414 1.3431 1.3749 1.0062 1.0099 1.5414 1.5589 1.1238 1.542 1.5499 1.5345 1.1178 1.1084 1.1043 1.5482 1.1105 1.1102 1.1089 1.1034 1.4841 1.5072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 16 6 6 11 5 5 7 6 17 19 20 20 33 5 5 5 13 13 14 13 13 13 15 15 16 11 11 11 12 12 23 1 1 1 11 11 15 2 2 2 12 12 14 3 3 3 12 12 27 5 5 8 7 7 17 4 4 9 8 8 9 1 2 3 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 30 32 11 17 17 7 31 31 18 20 20 33 34 34 13 14 21 14 21 21 15 16 22 16 22 22 12 23 24 23 24 24 11 15 25 15 25 25 12 14 26 14 26 26 12 27 28 27 28 28 8 18 18 17 19 19 9 18 18 9 10 10 110.5491 110.3361 110.7152 118.6906 104.2376 123.3729 111.5909 117.1601 122.8189 108.164 112.2305 123.158 120.845 119.7818 118.9717 114.2556 107.8857 106.667 105.5005 111.3731 111.1711 106.6492 112.0646 109.4331 111.2975 108.3655 108.9425 106.9731 108.936 112.2472 111.24 111.6922 105.7851 108.3084 105.5471 110.7476 105.8639 113.7048 112.2109 109.2905 103.4951 109.6212 107.8917 113.6869 112.3346 109.4597 103.0164 110.1189 112.4884 112.0648 109.3179 128.6749 104.5066 126.7174 109.8157 132.5492 117.631 122.9277 123.7216 113.3489 126.8882 113.9183 119.1808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 30 30 30 32 32 32 11 11 17 17 6 6 6 17 17 17 6 6 11 11 5 31 6 6 20 20 17 17 20 20 19 19 33 33 34 34 5 5 5 14 14 14 21 21 21 5 5 5 13 13 13 21 21 21 15 15 15 16 16 16 22 22 22 13 13 13 16 16 16 22 22 22 13 13 13 15 15 15 22 22 22 1 1 1 11 11 11 25 25 25 5 5 8 8 7 7 17 17 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 14 14 14 15 15 15 16 16 16 6 6 6 6 11 11 11 11 11 11 17 17 17 17 7 7 18 18 17 17 20 20 19 19 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 11 15 25 12 14 26 12 27 28 7 31 7 31 13 14 21 13 14 21 8 18 8 18 18 18 17 19 5 18 9 10 4 18 8 10 8 9 8 9 12 23 24 12 23 24 12 23 24 1 15 25 1 15 25 1 15 25 11 23 24 11 23 24 11 23 24 2 14 26 2 14 26 2 14 26 3 27 28 3 27 28 3 27 28 2 12 26 2 12 26 2 12 26 7 19 7 19 4 9 4 9 92.316 -154.6724 -33.0059 80.689 -164.5563 -44.5264 77.2284 -162.9006 -46.3953 -155.4747 55.415 -13.6791 -162.7895 48.9206 -68.0426 172.4356 -85.2031 157.8337 38.3119 -173.3963 10.1106 -33.9123 149.5945 11.3172 158.3928 -4.2475 174.9711 -174.4238 1.3396 -1.4761 179.8412 -179.3614 1.1025 0.2297 178.8505 -4.9178 176.2889 -177.5702 3.6366 -91.6014 148.0566 31.2447 26.7275 -93.6145 149.5736 147.458 27.116 -89.6959 -149.7849 97.4144 -26.2253 87.7041 -25.0967 -148.7364 -33.1583 -145.9591 90.4012 -17.9232 100.9354 -141.1139 -139.9475 -21.0889 96.8618 99.0926 -142.0488 -24.0981 113.9898 2.1012 -123.1868 -123.5029 124.6086 -0.6794 -3.7321 -115.6207 119.0913 -174.8551 71.266 -52.3851 65.8156 -48.0633 -171.7144 -53.6122 -167.4911 68.8578 143.77 -100.4778 25.6098 -101.5196 14.2326 140.3202 23.0547 138.8068 -95.1056 -4.1686 176.4812 179.2467 -0.1034 0.142 179.6738 179.3121 -1.1561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9659 LenP2D= 31467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.59D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00286 0.00440 0.00448 0.00634 0.00910 0.01006 0.01098 0.01180 0.01355 0.01665 0.01910 0.01982 0.02023 0.02121 0.02442 0.02583 0.03540 0.04076 0.04256 0.04364 0.04530 0.04811 0.04910 0.04974 0.05195 0.05412 0.05555 0.05723 0.05783 0.05993 0.06030 0.06580 0.07026 0.07224 0.07602 0.08230 0.10773 0.11800 0.12222 0.13856 0.14919 0.15617 0.15732 0.15955 0.16086 0.16315 0.17082 0.17816 0.19144 0.20669 0.21782 0.23242 0.24362 0.24787 0.24970 0.25020 0.25063 0.25288 0.25499 0.26859 0.27498 0.27588 0.28352 0.29038 0.29697 0.31443 0.31849 0.31991 0.32555 0.32581 0.32723 0.32784 0.33217 0.33316 0.33702 0.36448 0.38158 0.39050 0.39514 0.39866 0.40260 0.42401 0.43608 0.46006 0.46724 0.50148 0.50941 0.51153 0.51695 0.52366 0.53525 0.55067 0.57822 0.61101 0.89871 RFO step: Lambda=-4.62670606D-08. 1 2 0.00041262 0.00000010 0.00000102 0.00000101 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.77328 1.87140 2.80960 1.86625 2.78975 1.87053 2.39317 2.67451 2.77878 2.62329 2.55716 1.98954 2.58127 2.52827 2.67284 2.66590 2.55518 2.59970 1.92022 1.92135 2.93646 2.94524 2.08876 2.94828 2.95580 2.90666 2.09529 2.08888 2.08281 2.92531 2.09231 2.08292 2.08505 2.09559 2.73751 2.81966 1.91296 1.90981 1.90857 2.18236 1.85587 2.23992 1.95423 2.09290 2.21189 1.84638 1.92159 2.12354 2.08996 2.06298 2.13025 1.98943 1.95034 1.81498 1.79395 1.95766 1.96302 1.84852 1.98612 1.90682 1.94409 1.88346 1.89208 1.84006 1.88111 1.95361 1.92199 1.97617 1.88877 1.91115 1.82583 1.95507 1.83575 1.97135 1.95554 1.95373 1.87439 1.90257 1.85905 1.95896 1.91264 1.92618 1.83399 1.94244 1.92501 1.93870 1.89457 2.21772 1.83741 2.22805 1.92975 2.28711 2.06631 2.15516 2.15409 1.97394 2.25290 1.98515 2.04513 1.25441 -3.06882 -0.94671 1.35114 -2.89745 -0.82659 1.45926 -2.74886 -0.70158 -3.08810 0.27242 -0.04673 -2.96940 1.24207 -0.78238 -2.90413 -1.77680 2.48194 0.36019 -3.10943 0.02976 -0.07247 3.06672 0.04273 2.94723 -0.02258 3.11234 -3.13673 0.00778 -0.00805 3.13542 -3.13592 0.00475 0.00187 3.14153 0.00253 -3.13743 -3.14121 0.00202 -1.48850 2.74221 0.66725 0.62540 -1.42709 2.78115 2.73801 0.68553 -1.38943 -2.82794 1.50179 -0.63615 1.31484 -0.63862 -2.77655 -0.79409 -2.74755 1.39770 -0.37763 1.64707 -2.51899 -2.51906 -0.49436 1.62277 1.64696 -2.61153 -0.49440 2.02273 -0.02111 -2.11435 -2.09255 2.14680 0.05355 -0.01763 -2.06147 2.12847 -3.13700 1.12743 -0.97400 1.05811 -0.96064 -3.06207 -1.01165 -3.03040 1.15136 2.58454 -1.60276 0.52019 -1.68535 0.41052 2.53348 0.46274 2.55862 -1.60161 -0.00529 -3.14117 3.13388 -0.00199 0.00147 -3.13921 3.13596 -0.00471 -0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00004 0.00005 0.00000 0.00001 0.00005 0.00008 -0.00001 0.00003 0.00004 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 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-0.00002 -0.00007 -0.00009 0.00003 0.00000 0.00005 0.00018 0.00013 -0.00004 -0.00008 0.00036 0.00035 0.00031 0.00032 0.00031 0.00027 0.00026 0.00025 0.00021 -0.00005 -0.00005 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00005 -0.00047 -0.00048 -0.00044 -0.00052 -0.00052 -0.00048 -0.00054 -0.00055 -0.00051 0.00038 0.00045 0.00039 0.00051 0.00058 0.00052 0.00046 0.00054 0.00047 0.00010 0.00013 0.00008 0.00006 0.00010 0.00004 0.00011 0.00014 0.00009 -0.00024 -0.00031 -0.00024 -0.00021 -0.00027 -0.00020 -0.00024 -0.00031 -0.00024 -0.00013 -0.00009 -0.00003 0.00002 0.00014 0.00002 0.00008 -0.00003 -0.00013 0.00001 0.00004 -0.00002 -0.00006 0.00000 0.00004 0.00017 -0.00002 -0.00002 0.00016 0.00026 -0.00005 0.00005 0.00011 -0.00002 -0.00008 0.00003 -0.00001 -0.00001 0.00002 0.00007 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00005 0.00011 0.00006 0.00007 -0.00011 0.00000 0.00011 -0.00008 0.00007 -0.00011 -0.00001 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-0.00040 0.00033 0.00035 0.00024 0.00039 0.00041 0.00029 0.00041 0.00043 0.00031 0.00014 0.00007 0.00011 0.00015 0.00008 0.00012 0.00014 0.00007 0.00011 -0.00012 -0.00020 -0.00013 -0.00008 -0.00016 -0.00009 -0.00022 -0.00030 -0.00023 -0.00001 0.00001 0.00004 0.00007 0.00023 -0.00005 0.00020 -0.00008 2.77314 1.87140 2.80964 1.86623 2.78970 1.87053 2.39321 2.67468 2.77876 2.62327 2.55732 1.98979 2.58122 2.52832 2.67295 2.66588 2.55510 2.59973 1.92020 1.92134 2.93648 2.94531 2.08879 2.94828 2.95580 2.90666 2.09530 2.08889 2.08279 2.92529 2.09233 2.08292 2.08506 2.09560 2.73751 2.81961 1.91307 1.90986 1.90864 2.18225 1.85587 2.24003 1.95415 2.09297 2.21178 1.84637 1.92156 2.12353 2.08984 2.06301 2.13033 1.98941 1.95035 1.81505 1.79392 1.95765 1.96298 1.84849 1.98619 1.90676 1.94406 1.88347 1.89210 1.83997 1.88111 1.95361 1.92196 1.97621 1.88886 1.91121 1.82584 1.95512 1.83568 1.97126 1.95559 1.95364 1.87438 1.90255 1.85910 1.95896 1.91271 1.92618 1.83403 1.94241 1.92504 1.93872 1.89452 2.21774 1.83742 2.22802 1.92981 2.28700 2.06635 2.15515 2.15408 1.97395 2.25292 1.98505 2.04522 1.25452 -3.06875 -0.94655 1.35159 -2.89699 -0.82606 1.45939 -2.74867 -0.70144 -3.08836 0.27270 -0.04701 -2.96913 1.24188 -0.78254 -2.90429 -1.77696 2.48181 0.36006 -3.10932 0.02993 -0.07240 3.06685 0.04300 2.94693 -0.02274 3.11216 -3.13667 0.00778 -0.00810 3.13533 -3.13616 0.00480 0.00189 -3.14158 0.00288 -3.13712 -3.14136 0.00183 -1.48815 2.74263 0.66757 0.62573 -1.42667 2.78145 2.73828 0.68587 -1.38919 -2.82807 1.50165 -0.63624 1.31475 -0.63872 -2.77661 -0.79414 -2.74761 1.39768 -0.37805 1.64658 -2.51936 -2.51947 -0.49484 1.62241 1.64650 -2.61205 -0.49480 2.02307 -0.02075 -2.11411 -2.09216 2.14721 0.05385 -0.01723 -2.06105 2.12878 -3.13686 1.12751 -0.97389 1.05826 -0.96056 -3.06195 -1.01151 -3.03033 1.15147 2.58442 -1.60297 0.52006 -1.68544 0.41036 2.53338 0.46253 2.55832 -1.60184 -0.00530 -3.14115 3.13392 -0.00193 0.00170 -3.13926 3.13616 -0.00480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000012 0.001710 0.000413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.076782e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 16 16 17 18 14 29 15 30 16 32 19 6 11 17 7 31 18 17 20 19 20 20 33 34 13 14 21 13 15 16 22 23 24 15 25 26 27 28 18 19 1.4676 0.9903 1.4868 0.9876 1.4763 0.9898 1.2664 1.4153 1.4705 1.3882 1.3532 1.0528 1.3659 1.3379 1.4144 1.4107 1.3521 1.3757 1.0161 1.0167 1.5539 1.5586 1.1053 1.5602 1.5641 1.5381 1.1088 1.1054 1.1022 1.548 1.1072 1.1022 1.1034 1.1089 1.4486 1.4921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 15 16 6 6 11 5 5 7 6 17 19 20 20 33 5 5 5 13 13 14 13 13 13 15 15 16 11 11 11 12 12 23 1 1 1 11 11 15 2 2 2 12 12 14 3 3 3 12 12 27 5 5 8 7 7 17 4 4 9 8 8 9 1 2 3 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 30 32 11 17 17 7 31 31 18 20 20 33 34 34 13 14 21 14 21 21 15 16 22 16 22 22 12 23 24 23 24 24 11 15 25 15 25 25 12 14 26 14 26 26 12 27 28 27 28 28 8 18 18 17 19 19 9 18 18 9 10 10 109.6048 109.4239 109.3531 125.04 106.3334 128.3379 111.9692 119.9145 126.732 105.7895 110.0992 121.6698 119.7459 118.1998 122.0541 113.9857 111.7461 103.9907 102.7857 112.1654 112.4729 105.9126 113.7962 109.2525 111.3879 107.9146 108.4085 105.4278 107.7798 111.9338 110.122 113.2264 108.2183 109.5009 104.6121 112.0174 105.1806 112.9501 112.0444 111.9402 107.3944 109.0093 106.5155 112.2402 109.5864 110.362 105.0796 111.2936 110.2952 111.0795 108.551 127.0661 105.2757 127.658 110.5667 131.0416 118.3907 123.4814 123.4201 113.0984 129.0816 113.7408 117.1776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 30 30 30 32 32 32 11 11 17 17 6 6 6 17 17 17 6 6 11 11 5 31 6 6 20 20 17 17 20 20 19 19 33 33 34 34 5 5 5 14 14 14 21 21 21 5 5 5 13 13 13 21 21 21 15 15 15 16 16 16 22 22 22 13 13 13 16 16 16 22 22 22 13 13 13 15 15 15 22 22 22 1 1 1 11 11 11 25 25 25 5 5 8 8 7 7 17 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 14 14 14 15 15 15 16 16 16 6 6 6 6 11 11 11 11 11 11 17 17 17 17 7 7 18 18 17 17 20 20 19 19 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 11 15 25 12 14 26 12 27 28 7 31 7 31 13 14 21 13 14 21 8 18 8 18 18 18 17 19 5 18 9 10 4 18 8 10 8 9 8 9 12 23 24 12 23 24 12 23 24 1 15 25 1 15 25 1 15 25 11 23 24 11 23 24 11 23 24 2 14 26 2 14 26 2 14 26 3 27 28 3 27 28 3 27 28 2 12 26 2 12 26 2 12 26 7 19 7 19 4 9 4 71.8723 -175.8306 -54.2426 77.4146 -166.0117 -47.3602 83.6095 -157.4978 -40.1976 -176.935 15.6084 -2.6775 -170.1341 71.1654 -44.8272 -166.3943 -101.803 142.2045 20.6374 -178.1573 1.7053 -4.1524 175.7101 2.4484 168.8637 -1.294 178.3238 -179.7215 0.446 -0.4614 179.6462 -179.675 0.2724 0.1074 -180.0033 0.1448 -179.7613 -179.9779 0.116 -85.2845 157.1168 38.2307 35.8327 -81.766 159.3479 156.8764 39.2777 -79.6084 -162.0291 86.0461 -36.4485 75.3349 -36.59 -159.0845 -45.4983 -157.4231 80.0823 -21.6366 94.37 -144.3274 -144.3314 -28.3248 92.9778 94.3637 -149.6297 -28.327 115.8941 -1.2093 -121.1432 -119.8943 123.0024 3.0684 -1.0104 -118.1137 121.9523 -179.7368 64.5972 -55.806 60.6254 -55.0405 -175.4438 -57.963 -173.6289 65.9678 148.0835 -91.8316 29.8047 -96.5637 23.5212 145.1575 26.5132 146.5981 -91.7655 -0.3032 -179.9755 179.5583 -0.1141 0.0841 -179.8633 179.6774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.14479999999986 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13227 0.85951 0.94029 0.91136 1.22250 0.96527 1.27886 0.45470 0.19872 0.47196 1.13224 0.85960 0.93316 0.91183 1.15333 1.17160 1.15006 0.40059 0.38884 0.39053 1.13229 0.85955 0.94291 0.89240 1.18125 1.01099 1.27068 0.43089 0.21593 0.48871 1.13243 0.85922 0.97429 0.83215 1.26102 1.08090 1.07056 0.37663 0.24405 0.34321 1.15942 0.83068 0.84155 0.78645 0.97203 0.94297 1.08254 0.10218 0.15216 0.27431 1.15940 0.83085 0.85514 0.75215 1.02021 0.89621 1.10295 0.16071 0.17762 0.35204 1.15995 0.83003 0.91094 0.78562 0.84840 1.05355 0.95308 -0.05800 0.21324 0.23019 1.15966 0.83045 0.87383 0.73858 0.90798 1.07004 0.97041 0.01238 0.30286 0.25610 1.15965 0.83047 0.87632 0.70892 1.11721 0.90920 0.93575 0.33250 -0.02797 0.22080 1.15907 0.83133 0.82643 0.71825 1.00957 1.02679 1.11991 0.20813 0.24777 0.42485 1.17442 0.81396 0.73787 0.59903 0.82274 0.89709 0.85883 0.05228 0.14874 0.05817 1.17433 0.81404 0.72984 0.54669 0.86795 0.89575 0.86639 -0.00478 0.14080 0.04537 1.17426 0.81417 0.72347 0.65177 0.88350 0.89749 0.89588 0.16576 0.14981 0.15089 1.17443 0.81393 0.74419 0.59544 0.86123 0.77511 0.91905 0.07879 0.05394 0.18965 1.17447 0.81397 0.74918 0.58854 0.94595 0.83298 0.76644 0.20584 0.03318 0.02287 1.17439 0.81416 0.74383 0.64286 0.80787 0.90537 0.88228 0.09734 0.24566 0.14093 1.17435 0.81404 0.77680 0.26122 0.83678 0.89984 0.83436 -0.04282 0.14251 0.13157 1.17430 0.81396 0.76322 0.45513 0.91532 0.85966 0.83026 0.00575 0.16162 0.21869 1.17444 0.81408 0.79116 0.22018 0.87258 0.85950 0.80455 0.21942 0.05722 0.14871 1.17452 0.81433 0.78613 0.25441 0.84084 0.85854 0.80006 0.19271 0.12877 0.14020 0.50015 0.20622 0.50932 0.23635 0.50990 0.24742 0.51111 0.23318 0.51183 0.21551 0.51018 0.20796 0.51294 0.24772 0.51866 0.26603 0.48906 0.15259 0.48437 0.14751 0.45824 0.14557 0.49400 0.16420 0.49492 0.17986 0.49091 0.17188 7.6846 -4.6929 1.7506 9.1729 -137.8924 -112.3846 -110.2632 32.3341 -12.8635 3.3855 -17.7123 7.7955 9.9168 32.3341 -12.8635 3.3855 -50.1849 -44.3728 21.4833 39.9511 -62.6262 41.3096 -8.5275 -6.7464 19.0295 9.0583 -6996.3047 -1066.8300 -812.2330 759.3167 -268.4550 300.5406 171.8039 64.3173 95.8961 -1193.8975 -1036.3715 -302.7853 -27.9378 -78.2363 115.7482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.14479999999986 AuxInfo=1/0/N:13,16,12,11,18,15,14,17,19,20,10,8,9,7,6,5,3,2,1,4/CRV:5.3,8.3,9.3,10.3,12.2,13.2,14.2,20.1/rA:34OOOO1NNN2N2N2NCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;;;;s5;;s11s12;s1s11;s2s12s14;s3s12;s5s8;s7s17;s4s9s18;s8s9s10;s11;s12;s13;s13;s14;s15;s16;s16;s1;s2;s6;s3;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.610035 0.000000 4.617885 3.618741 0.000000 8.360292 6.907950 9.557124 0.000000 3.754821 3.306134 5.612788 4.686364 0.000000 4.481351 2.663715 5.430220 4.352207 1.415289 0.000000 5.747964 3.827351 6.624444 3.086611 2.295021 1.353191 0.000000 5.251799 5.738206 7.724917 4.252654 2.440473 3.550252 3.606423 0.000000 7.511621 7.131608 9.479785 2.359056 4.100296 4.519050 3.751927 2.498039 0.000000 7.351568 8.053888 9.964182 4.687164 4.757824 5.726111 5.429087 2.336635 2.328112 0.000000 2.471819 3.244418 4.873532 6.126169 1.470469 2.560290 3.700187 3.108942 5.267906 5.385525 0.000000 3.159875 2.528807 2.474966 7.430276 3.212876 3.340866 4.600814 5.250955 7.090294 7.502294 2.477619 0.000000 2.978580 3.528397 3.885130 6.895886 2.536655 3.285086 4.437427 4.025018 6.108684 6.172453 1.553905 1.560163 0.000000 1.467554 2.445998 4.393386 7.053840 2.507902 3.039959 4.319893 4.439883 6.467427 6.701912 1.558555 2.493892 2.432211 0.000000 2.386685 1.486775 2.989190 7.503332 3.179582 3.167557 4.507191 5.444722 7.271798 7.772032 2.467586 1.564144 2.493748 1.548006 0.000000 3.769023 3.620434 1.476275 8.898584 4.712855 4.863102 6.099521 6.586057 8.511729 8.756455 3.792017 1.538141 2.595479 3.626201 2.562649 0.000000 4.882180 4.613990 6.899733 3.704137 1.388185 2.243913 2.314002 1.337902 2.734448 3.496291 2.573276 4.470419 3.551668 3.772879 4.566327 5.928719 0.000000 5.954614 4.818494 7.409616 2.431387 2.255043 2.168607 1.365949 2.501339 2.422420 4.090776 3.700097 5.146075 4.554622 4.661764 5.186336 6.648187 1.448630 0.000000 7.313064 6.285006 8.838214 1.266411 3.660824 3.640982 2.601667 2.986260 1.410733 3.644562 5.043493 6.571738 5.867916 6.082726 6.674906 8.045684 2.525943 1.492097 0.000000 6.640747 6.866467 8.980644 3.580420 3.607353 4.429252 4.056724 1.414406 1.352145 1.375704 4.487895 6.522937 5.342999 5.780579 6.740196 7.876846 2.256350 2.715080 2.412767 0.000000 2.661172 4.276748 5.781366 6.325117 2.042040 3.378301 4.318668 2.667317 5.073361 4.750401 1.105326 3.440079 2.220897 2.228865 3.433405 4.585392 2.627516 3.987084 5.139848 4.075822 0.000000 4.140064 2.482060 2.692011 6.909582 3.251694 2.993798 4.096358 5.354497 6.863648 7.573941 3.008263 1.108781 2.191871 3.208066 2.177814 2.161575 4.411662 4.799622 6.186728 6.488432 4.043906 0.000000 2.793621 4.313320 4.085537 7.827607 3.422683 4.323985 5.479987 4.534908 6.808177 6.520066 2.164606 2.200586 1.105389 2.821551 3.031721 2.654296 4.329658 5.483629 6.735458 5.883655 2.411780 3.060323 0.000000 4.048955 4.200777 4.428520 6.468183 2.695020 3.400275 4.315756 3.780749 5.659047 5.763548 2.215603 2.237225 1.102174 3.406187 3.411446 3.161518 3.381083 4.292107 5.464583 4.951734 2.718912 2.413848 1.788425 0.000000 2.144274 2.501795 5.191510 6.773310 2.662958 2.982640 4.110999 4.541500 6.336760 6.740274 2.236235 3.416303 3.416236 1.107203 2.215583 4.610183 3.795327 4.503536 5.876949 5.768068 2.746924 3.935317 3.886206 4.282565 0.000000 2.401976 2.119666 2.699386 8.577384 4.234094 4.236902 5.563222 6.423484 8.331543 8.730120 3.363546 2.228573 3.267875 2.180645 1.102233 2.576237 5.614082 6.266788 7.754699 7.751922 4.192365 2.947320 3.515353 4.253514 2.764139 0.000000 3.269625 4.070434 2.060176 9.540532 5.095243 5.441586 6.742324 6.843998 8.963230 8.981950 3.928813 2.181880 2.888877 3.564374 2.769703 1.103361 6.320304 7.198984 8.606490 8.201943 4.547038 3.082066 2.564178 3.651327 4.579829 2.477402 0.000000 4.587710 4.521328 2.144330 9.091795 5.136801 5.357117 6.490013 6.756530 8.630488 8.790791 4.280825 2.196038 2.834626 4.452697 3.533183 1.108940 6.203369 6.930685 8.237902 7.983096 4.979234 2.553775 2.794453 3.050057 5.480228 3.671059 1.796024 0.000000 0.990300 4.360900 5.598166 8.403643 3.960893 4.863580 6.025791 5.055593 7.358420 6.986409 2.749317 4.009310 3.534646 2.027234 3.270959 4.682162 4.886677 6.050580 7.306620 6.404236 2.552308 4.954043 3.271386 4.518489 2.389684 3.357563 4.150155 5.421586 0.000000 4.293685 0.987578 3.218016 7.556408 4.199104 3.433097 4.488581 6.639246 7.949893 8.951171 4.113876 2.853377 4.134346 3.302853 2.040195 3.614801 5.488698 5.588519 7.029069 7.744055 5.170741 2.650722 4.877301 4.755384 3.420176 2.316409 4.150231 4.515654 5.125258 0.000000 4.223563 1.676724 4.743510 5.238823 2.144214 1.052817 2.154914 4.492245 5.559399 6.725285 2.814243 2.967501 3.381066 2.775469 2.512325 4.409814 3.230337 3.187445 4.634380 5.451142 3.791930 2.609759 4.391101 3.714492 2.696309 3.500999 4.996305 5.054864 4.757642 2.407773 0.000000 5.429696 3.942513 0.989841 9.457296 5.868637 5.536282 6.611086 7.967895 9.539251 10.168436 5.322704 2.850450 4.252521 5.024120 3.580319 2.031668 7.084966 7.451730 8.827397 9.142505 6.280843 2.686854 4.589189 4.580811 5.788914 3.492713 2.866939 2.310095 6.400387 3.435677 4.877380 0.000000 7.005281 8.154441 9.843443 5.596497 4.888621 6.031507 5.949393 2.483792 3.253450 1.016136 5.238519 7.403361 5.975181 6.547503 7.693401 8.559311 3.798639 4.677165 4.478920 2.076594 4.448134 7.611423 6.154476 5.631248 6.673693 8.583079 8.675639 8.576667 6.570443 9.066098 6.973067 10.117614 0.000000 8.350004 8.912960 10.890175 4.745632 5.634406 6.487741 6.025095 3.268485 2.492706 1.016736 6.358598 8.434093 7.132061 7.664315 8.711524 9.702432 4.310209 4.659962 3.902528 2.061127 5.756264 8.440360 7.506962 6.668174 7.652878 9.689227 9.963929 9.708991 7.975957 9.798356 7.511558 11.053227 1.778455 0.000000 0.7008565 0.1818922 0.1635040 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= 220 220 221 221 221 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9641 LenP2D= 31419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.42D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 219 219 219 219 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1017.09136869965 -1016.97399139936 0.117377300291 -1016.79250013093 0.181491268434 -1015.52347286482 1.269027266102 -1015.52367218331 -0.000199318487 -1015.12405082439 0.399621358916 -1016.29819398226 -1.174143157869 -1011.97662102966 4.321572952607 -1017.20417634413 -5.227555314479 -1017.46076525049 -0.256588906358 -1017.50621035476 -0.045445104267 -1017.53186385745 -0.025653502687 -1017.53810673650 -0.006242879054 -1017.53910664103 -0.000999904527 -1017.53920907278 -0.000102431750 -1017.53921724562 -0.000008172840 -1017.53921832311 -0.000001077495 -1017.53921849858 -0.000000175464 -1017.53921853671 -0.000000038136 -1017.53921854130 -0.000000004591 -1017.53921854185 -0.000000000540 -1017.53921854195 -0.000000000106 -1017.53921854194 0.000000000007 -1017.53921854 23 1.013646826294e+03 -5.624394992922e+03 1.971095728443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.02336161e+00 -1.84633871e+00 6.88731725e-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 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016549738 -0.021745104 0.008158390 -0.006097063 0.013126006 -0.025989145 0.023754184 0.005117059 -0.013413077 -0.037582473 0.075356656 -0.030147712 -0.012627983 0.003850628 0.025920001 0.012614973 -0.011923382 -0.010364281 -0.001506654 0.025138857 -0.008919646 -0.011271668 -0.009958826 0.009116528 -0.004185943 -0.008067982 0.005476836 0.001936345 0.003415008 -0.004781701 -0.008876430 -0.009777286 -0.009866205 0.003509362 -0.002049757 0.009863980 -0.005486057 0.001517955 0.009703026 0.002112335 0.002446850 0.008650250 -0.005245628 -0.000436187 -0.000364815 -0.003685002 -0.006596571 0.004222414 0.000535671 0.016259138 -0.019472721 -0.007340857 -0.027974870 0.016163775 0.039927322 -0.066984220 0.023531547 0.016869332 0.006031288 -0.004624047 0.001080974 0.010453271 -0.008881993 0.002607039 -0.006164510 0.001560296 0.001224046 -0.001100806 -0.003173784 -0.001809615 -0.001005640 -0.000864079 -0.000874944 0.006137609 0.002537450 -0.005395635 -0.001870496 0.003759208 -0.007931084 0.000322592 0.001840839 -0.004161688 -0.001394349 0.004882034 -0.002489306 -0.005312213 0.000587916 0.003784243 0.004882478 -0.001436489 -0.000597510 0.000337990 0.005055878 -0.001438507 0.009570972 0.000024613 0.007966828 -0.007142797 0.001961229 -0.005868346 0.005540638 -0.000716514 0.075356656 0.015065353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1017.56293498743 -1017.56294784128 -0.000012853850 -1017.56294721669 0.000000624590 -1017.56294802566 -0.000000808963 -1017.56294806753 -0.000000041877 -1017.56294808132 -0.000000013785 -1017.56294808247 -0.000000001152 -1017.56294808251 -0.000000000040 -1017.56294808255 -0.000000000035 -1017.56294808252 0.000000000023 -1017.56294808 10 1.013174171710e+03 -5.616402137582e+03 1.967193883311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.822499 -18.805921 -18.792786 -18.702706 -14.115643 -14.111628 -14.072175 -14.009164 -13.993069 -13.960702 -9.998945 -9.998402 -9.994496 -9.994216 -9.991466 -9.976725 -9.976432 -9.946543 -9.945025 -9.937676 -1.044889 -0.988734 -0.973668 -0.957367 -0.916824 -0.900772 -0.881629 -0.827576 -0.796794 -0.780331 -0.760032 -0.719905 -0.694383 -0.641294 -0.626689 -0.604718 -0.597282 -0.556354 -0.549061 -0.532354 -0.523286 -0.519119 -0.490293 -0.481465 -0.477528 -0.474223 -0.462817 -0.448375 -0.433573 -0.429677 -0.419542 -0.404630 -0.391859 -0.380192 -0.377553 -0.370576 -0.366577 -0.351078 -0.333705 -0.328308 -0.322613 -0.317972 -0.309936 -0.298559 -0.287781 -0.280451 -0.273083 -0.259653 -0.252420 -0.247411 -0.199617 -0.188417 -0.184634 -0.168795 -0.094875 -0.025518 -0.019696 -0.005015 0.001689 0.015012 0.039943 0.046746 0.051941 0.064930 0.077416 0.086169 0.088391 0.093204 0.101332 0.107985 0.110234 0.114571 0.120059 0.124366 0.128158 0.138019 0.139708 0.156802 0.158451 0.165195 0.175355 0.191522 0.196507 0.209346 0.213907 0.216879 0.225632 0.229546 0.245254 0.248688 0.260809 0.273482 0.280326 0.289450 0.300985 0.307810 0.319241 0.320657 0.325757 0.339540 0.344974 0.349803 0.353212 0.353664 0.366138 0.370781 0.378349 0.384070 0.398025 0.400048 0.406662 0.418092 0.426560 0.432140 0.444262 0.452348 0.455154 0.463036 0.475471 0.490352 0.493726 0.504420 0.515796 0.533256 0.546223 0.548099 0.557948 0.566568 0.577834 0.587796 0.611455 0.626049 0.629055 0.638061 0.658431 0.670458 0.672076 0.713306 0.717332 0.722326 0.742505 0.763242 0.779576 0.802230 0.810128 0.813917 0.823884 0.834168 0.839448 0.845205 0.861513 0.878991 0.889806 0.914298 0.921602 0.931838 0.942117 0.950743 0.960778 0.981539 0.990321 1.003796 1.025367 1.043376 1.048482 1.060739 1.082352 1.096578 1.107781 1.119676 1.154404 1.175324 1.190314 1.230296 1.235107 1.283633 1.317807 1.372353 1.373555 1.414824 1.435544 1.456651 1.465004 1.544315 1.635919 1.686318 1.747049 1.761659 22.333783 22.401256 22.457643 22.498175 22.550557 22.565457 22.598516 22.619982 22.641910 22.659922 31.356924 31.462431 31.467939 31.506493 31.551082 31.566493 41.447876 41.473858 41.486641 41.603430 29.118095 29.118030 29.119157 29.117437 22.045282 22.044389 22.047404 22.045825 22.046436 22.045725 15.958509 15.959285 15.958733 15.952776 15.957562 15.957615 15.959302 15.951129 15.956970 15.956491 1.926703 2.478169 2.563883 2.547553 2.160204 2.194175 2.146745 1.936927 1.690194 2.101445 2.026906 1.670874 1.636519 1.694204 1.743264 1.802607 1.691193 1.495944 1.735680 1.417270 1.612878 1.649964 1.432432 1.471356 1.396095 1.532930 1.731317 1.542461 1.587377 1.543500 1.787025 1.493346 1.544981 1.458612 1.481235 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3.034496 2.872728 2.692398 2.729927 2.642153 2.596065 2.916189 2.838360 2.857013 2.980137 2.689365 2.951418 2.884402 2.901909 3.061966 2.868203 2.678581 2.904928 2.817161 2.840509 2.720944 2.802127 2.800286 2.691351 2.602218 2.785099 2.830797 3.105686 3.267312 2.967026 3.426877 3.615163 3.530627 3.858932 3.497823 3.472799 3.976135 4.246537 4.699022 4.871357 5.032745 5.054325 57.414332 57.419077 57.402135 57.407872 57.404270 57.409517 57.398812 57.377261 57.374559 57.390071 80.098519 80.070127 80.053113 80.063132 80.069285 80.071880 105.851561 105.845703 105.848213 105.842884 1.013174171710D+03 PT6511.400S 2018-04-16T09:46:41.000+02:00 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 O O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.435441 -0.491771 -0.425595 -0.174467 -0.144307 -0.307272 0.072999 -0.122297 -0.062866 -0.572113 -0.163116 -0.076369 -0.506991 -0.205769 -0.133420 -0.454714 0.171347 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82250 -18.80592 -18.79279 -18.70271 -14.11564 -14.11163 -14.07217 -14.00916 -13.99307 -13.96070 -9.99895 -9.99840 -9.99450 -9.99422 -9.99147 -9.97673 -9.97643 -9.94654 -9.94503 -9.93768 -1.04489 -0.98873 -0.97367 -0.95737 -0.91682 -0.90077 -0.88163 -0.82758 -0.79679 -0.78033 -0.76003 -0.71991 -0.69438 -0.64129 -0.62669 -0.60472 -0.59728 -0.55635 -0.54906 -0.53235 -0.52329 -0.51912 -0.49029 -0.48147 -0.47753 -0.47422 -0.46282 -0.44837 -0.43357 -0.42968 -0.41954 -0.40463 -0.39186 -0.38019 -0.37755 -0.37058 -0.36658 -0.35108 -0.33370 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5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13235 0.85944 0.94512 0.92526 1.14583 0.97013 1.32124 0.41753 0.21920 0.50561 1.13226 0.85960 0.93193 0.92183 1.14876 1.13290 1.18028 0.40039 0.37520 0.43032 1.13237 0.85949 0.94654 0.90934 1.19975 1.00149 1.23118 0.45762 0.22373 0.47987 1.13254 0.85915 0.97609 0.86219 1.25948 1.04482 1.06205 0.40073 0.29305 0.34688 1.15923 0.83090 0.82934 0.73513 0.99798 0.99225 1.06568 0.07819 0.17136 0.26017 1.15937 0.83089 0.85243 0.74312 1.02600 0.95344 1.04579 0.18196 0.22369 0.31547 1.16009 0.82991 0.91846 0.82156 0.82943 1.01077 0.97215 -0.05603 0.22299 0.22922 1.15966 0.83044 0.87399 0.73730 0.92010 1.03876 0.99525 0.00507 0.30468 0.27629 1.15968 0.83044 0.87797 0.71731 1.12019 0.90850 0.92405 0.32770 0.03892 0.16713 1.15909 0.83132 0.82529 0.72371 0.99708 1.05377 1.09843 0.19645 0.30647 0.39145 1.17437 0.81401 0.73604 0.58710 0.84559 0.87358 0.87603 0.05810 0.18416 0.06061 1.17435 0.81407 0.72845 0.55256 0.87058 0.90237 0.84856 -0.00349 0.15178 0.04215 1.17428 0.81417 0.72380 0.65653 0.87223 0.90450 0.88879 0.15196 0.14352 0.14263 1.17445 0.81398 0.74117 0.59681 0.84888 0.77454 0.92110 0.06451 0.05086 0.17639 1.17449 0.81396 0.74579 0.60115 0.94421 0.80581 0.78154 0.19078 0.03699 0.03683 1.17443 0.81418 0.74239 0.65285 0.80783 0.90206 0.86954 0.09324 0.23533 0.14871 1.17431 0.81405 0.77796 0.21245 0.83071 0.89778 0.86679 -0.04791 0.13444 0.13510 1.17429 0.81394 0.76288 0.45517 0.92352 0.85006 0.83834 -0.01477 0.16539 0.20124 1.17449 0.81412 0.78831 0.24265 0.86728 0.83310 0.80554 0.22252 0.07881 0.13500 1.17450 0.81431 0.78752 0.23973 0.85543 0.84281 0.81293 0.18898 0.13315 0.13128 0.50795 0.20468 0.51294 0.23537 0.50949 0.25292 0.51135 0.22959 0.51193 0.21020 0.51147 0.19469 0.51402 0.24259 0.51467 0.26840 0.48514 0.15811 0.47623 0.14198 0.44465 0.13759 0.48883 0.16566 0.49076 0.18872 0.48713 0.17561 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 O O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.441717 -0.513470 -0.441382 -0.236967 -0.120242 -0.332160 0.061441 -0.141532 -0.071879 -0.583069 -0.209599 -0.081391 -0.472410 -0.162689 -0.131557 -0.440549 0.204312 -0.170041 0.038181 0.019367 0.287364 0.251696 0.237595 0.259064 0.277869 0.293837 0.243394 0.216923 0.356754 0.381794 0.417755 0.345514 0.320529 0.337263 0.00000 3.98285099e+00 -1.78080583e+00 1.44810032e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.1234 -4.5264 3.6807 11.6841 -143.9416 -110.7383 -113.1598 32.7216 -13.8417 4.1135 -21.3283 11.8749 9.4534 32.7216 -13.8417 4.1135 6.9269 -35.3964 44.2871 46.1986 -46.8320 84.8510 3.8280 -11.1279 33.1714 -6.5731 -7302.0158 -967.7753 -870.7769 782.4011 -330.9217 258.8455 199.4430 -33.7022 159.0364 -1201.9698 -1089.8734 -311.7790 41.6916 -92.7388 141.8670 0 -1017.5629481 3.487E-9 2.159E-5 -15.8570914,8.8286939,7.0283975,24.3277299,-10.290941,3.0582565 C01 [X(C10H14N6O4)] 3.982851 -1.7808058 1.4481003 @ -0.000038863 0.000040695 -0.000028280 0.000006159 0.000014374 0.000004707 -0.000019957 -0.000003935 0.000019181 -0.000020443 0.000026710 -0.000026213 -0.000017223 -0.000052412 0.000014855 0.000018021 0.000014374 0.000045300 -0.000069069 0.000009549 -0.000023674 0.000013080 -0.000033797 0.000026515 0.000015812 -0.000012037 0.000003498 -0.000019799 -0.000028989 0.000014195 -0.000001906 0.000027313 -0.000013534 -0.000000601 0.000003154 -0.000010466 -0.000012570 0.000012317 0.000017206 0.000046506 -0.000030027 0.000000284 -0.000001627 -0.000033668 0.000018392 0.000010548 -0.000002717 -0.000025519 0.000018798 0.000023352 -0.000011928 -0.000012573 -0.000000475 0.000002688 0.000041255 -0.000010298 0.000055892 -0.000047954 0.000046873 -0.000020717 -0.000002978 -0.000014331 0.000007216 -0.000004694 0.000000745 0.000000175 0.000007830 -0.000008538 -0.000006542 0.000004585 -0.000005926 -0.000006988 -0.000010921 -0.000002578 -0.000002700 0.000002337 0.000004883 -0.000005187 0.000001802 -0.000005432 -0.000000198 0.000010302 -0.000003414 -0.000000904 0.000006715 -0.000007759 0.000001972 -0.000010258 -0.000009049 -0.000004691 0.000062194 0.000023150 -0.000036881 0.000006512 -0.000002297 -0.000006133 0.000009705 0.000015383 -0.000004154 0.000009277 0.000004808 0.000002631 268.14479999999986 AuxInfo=1/0/N:13,16,12,11,18,15,14,17,19,20,10,8,9,7,6,5,3,2,1,4/CRV:5.3,8.3,9.3,10.3,12.2,13.2,14.2,20.1/rA:34OOOO1NNN2N2N2NCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;;;;s5;;s11s12;s1s11;s2s12s14;s3s12;s5s8;s7s17;s4s9s18;s8s9s10;s11;s12;s13;s13;s14;s15;s16;s16;s1;s2;s6;s3;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000286622 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H14N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.14479999999986 0 1 AuxInfo=1/0/N:13,16,12,11,18,15,14,17,19,20,10,8,9,7,6,5,3,2,1,4/CRV:5.3,8.3,9.3,10.3,12.2,13.2,14.2,20.1/rA:34OOOO1NNN2N2N2NCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;;;;s5;;s11s12;s1s11;s2s12s14;s3s12;s5s8;s7s17;s4s9s18;s8s9s10;s11;s12;s13;s13;s14;s15;s16;s16;s1;s2;s6;s3;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29608.inp" -scrdir="/scratch/" chk=000286622-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 000286622 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000250 0.000084 0.091708 0.029580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.100806e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1618.4711151183 228 536 228 74 74 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 34 34 34 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 0 268.14479999999986 AuxInfo=1/0/N:13,16,12,11,18,15,14,17,19,20,10,8,9,7,6,5,3,2,1,4/CRV:5.3,8.3,9.3,10.3,12.2,13.2,14.2,20.1/rA:34OOOO1NNN2N2N2NCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;;;;s5;;s11s12;s1s11;s2s12s14;s3s12;s5s8;s7s17;s4s9s18;s8s9s10;s11;s12;s13;s13;s14;s15;s16;s16;s1;s2;s6;s3;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.610035 0.000000 4.617885 3.618740 0.000000 8.360293 6.907950 9.557124 0.000000 3.754822 3.306135 5.612788 4.686364 0.000000 4.481352 2.663716 5.430220 4.352207 1.415289 0.000000 5.747964 3.827351 6.624443 3.086612 2.295021 1.353190 0.000000 5.251799 5.738206 7.724916 4.252654 2.440473 3.550252 3.606423 0.000000 7.511622 7.131608 9.479785 2.359056 4.100297 4.519050 3.751928 2.498040 0.000000 7.351568 8.053889 9.964182 4.687165 4.757823 5.726110 5.429087 2.336635 2.328113 0.000000 2.471820 3.244418 4.873532 6.126169 1.470469 2.560290 3.700187 3.108942 5.267906 5.385525 0.000000 3.159875 2.528806 2.474966 7.430277 3.212876 3.340866 4.600814 5.250955 7.090295 7.502294 2.477619 0.000000 2.978581 3.528397 3.885131 6.895886 2.536655 3.285085 4.437426 4.025018 6.108684 6.172452 1.553904 1.560164 0.000000 1.467555 2.445998 4.393386 7.053840 2.507903 3.039959 4.319893 4.439883 6.467428 6.701912 1.558556 2.493893 2.432212 0.000000 2.386685 1.486775 2.989190 7.503332 3.179582 3.167557 4.507191 5.444722 7.271798 7.772032 2.467586 1.564143 2.493748 1.548007 0.000000 3.769023 3.620434 1.476275 8.898583 4.712855 4.863102 6.099520 6.586056 8.511729 8.756454 3.792017 1.538140 2.595479 3.626201 2.562649 0.000000 4.882181 4.613990 6.899733 3.704137 1.388185 2.243912 2.314002 1.337902 2.734448 3.496292 2.573275 4.470420 3.551667 3.772879 4.566327 5.928718 0.000000 5.954614 4.818494 7.409615 2.431388 2.255042 2.168606 1.365949 2.501338 2.422420 4.090776 3.700097 5.146075 4.554621 4.661764 5.186336 6.648186 1.448629 0.000000 7.313064 6.285006 8.838214 1.266411 3.660825 3.640982 2.601667 2.986260 1.410734 3.644563 5.043493 6.571738 5.867916 6.082726 6.674906 8.045683 2.525943 1.492098 0.000000 6.640747 6.866468 8.980644 3.580421 3.607353 4.429252 4.056724 1.414406 1.352146 1.375704 4.487895 6.522938 5.342999 5.780579 6.740196 7.876846 2.256350 2.715080 2.412767 0.000000 2.661171 4.276747 5.781365 6.325118 2.042040 3.378301 4.318667 2.667317 5.073362 4.750401 1.105326 3.440079 2.220896 2.228864 3.433404 4.585391 2.627516 3.987084 5.139849 4.075823 0.000000 4.140065 2.482060 2.692011 6.909582 3.251694 2.993797 4.096357 5.354497 6.863648 7.573941 3.008263 1.108782 2.191871 3.208066 2.177814 2.161575 4.411661 4.799622 6.186728 6.488432 4.043905 0.000000 2.793621 4.313320 4.085537 7.827608 3.422683 4.323984 5.479986 4.534908 6.808177 6.520066 2.164605 2.200586 1.105389 2.821551 3.031720 2.654296 4.329658 5.483628 6.735458 5.883655 2.411779 3.060323 0.000000 4.048955 4.200776 4.428520 6.468183 2.695020 3.400274 4.315755 3.780748 5.659047 5.763548 2.215602 2.237225 1.102173 3.406187 3.411446 3.161517 3.381082 4.292106 5.464583 4.951734 2.718912 2.413848 1.788426 0.000000 2.144275 2.501796 5.191510 6.773310 2.662958 2.982640 4.110999 4.541500 6.336760 6.740274 2.236236 3.416303 3.416236 1.107203 2.215583 4.610183 3.795327 4.503536 5.876949 5.768068 2.746924 3.935318 3.886206 4.282565 0.000000 2.401977 2.119665 2.699385 8.577385 4.234095 4.236902 5.563221 6.423485 8.331544 8.730120 3.363547 2.228573 3.267876 2.180646 1.102233 2.576237 5.614082 6.266788 7.754699 7.751923 4.192365 2.947320 3.515354 4.253515 2.764140 0.000000 3.269625 4.070434 2.060176 9.540532 5.095243 5.441586 6.742323 6.843998 8.963231 8.981950 3.928813 2.181880 2.888878 3.564375 2.769702 1.103362 6.320304 7.198984 8.606490 8.201943 4.547038 3.082066 2.564178 3.651328 4.579829 2.477402 0.000000 4.587710 4.521328 2.144331 9.091795 5.136801 5.357117 6.490013 6.756530 8.630489 8.790790 4.280824 2.196038 2.834626 4.452698 3.533183 1.108940 6.203369 6.930685 8.237902 7.983096 4.979233 2.553775 2.794453 3.050057 5.480228 3.671060 1.796025 0.000000 0.990300 4.360900 5.598165 8.403644 3.960893 4.863580 6.025791 5.055593 7.358420 6.986408 2.749317 4.009310 3.534646 2.027233 3.270959 4.682162 4.886677 6.050579 7.306620 6.404236 2.552308 4.954043 3.271386 4.518489 2.389684 3.357563 4.150156 5.421586 0.000000 4.293685 0.987578 3.218016 7.556408 4.199104 3.433097 4.488581 6.639246 7.949893 8.951171 4.113876 2.853376 4.134346 3.302853 2.040195 3.614801 5.488698 5.588519 7.029069 7.744055 5.170741 2.650722 4.877301 4.755383 3.420177 2.316409 4.150231 4.515655 5.125257 0.000000 4.223563 1.676724 4.743510 5.238823 2.144214 1.052817 2.154913 4.492244 5.559399 6.725285 2.814242 2.967502 3.381066 2.775469 2.512325 4.409814 3.230337 3.187444 4.634380 5.451142 3.791930 2.609759 4.391100 3.714492 2.696309 3.500999 4.996305 5.054864 4.757642 2.407773 0.000000 5.429696 3.942512 0.989841 9.457296 5.868637 5.536283 6.611086 7.967895 9.539252 10.168437 5.322704 2.850451 4.252521 5.024120 3.580319 2.031668 7.084966 7.451730 8.827397 9.142506 6.280842 2.686855 4.589189 4.580811 5.788915 3.492713 2.866940 2.310095 6.400387 3.435677 4.877380 0.000000 7.005281 8.154442 9.843443 5.596497 4.888620 6.031507 5.949394 2.483793 3.253451 1.016136 5.238520 7.403362 5.975181 6.547503 7.693401 8.559311 3.798640 4.677165 4.478921 2.076595 4.448135 7.611424 6.154476 5.631248 6.673693 8.583080 8.675639 8.576667 6.570443 9.066098 6.973068 10.117615 0.000000 8.350004 8.912960 10.890175 4.745633 5.634406 6.487741 6.025095 3.268485 2.492707 1.016736 6.358598 8.434094 7.132061 7.664315 8.711524 9.702431 4.310209 4.659963 3.902528 2.061127 5.756265 8.440360 7.506962 6.668173 7.652878 9.689227 9.963929 9.708991 7.975957 9.798356 7.511558 11.053227 1.778455 0.000000 C10H14N6O4 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 0 268.14479999999986 AuxInfo=1/0/N:13,16,12,11,18,15,14,17,19,20,10,8,9,7,6,5,3,2,1,4/CRV:5.3,8.3,9.3,10.3,12.2,13.2,14.2,20.1/rA:34OOOO1NNN2N2N2NCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;;;;s5;;s11s12;s1s11;s2s12s14;s3s12;s5s8;s7s17;s4s9s18;s8s9s10;s11;s12;s13;s13;s14;s15;s16;s16;s1;s2;s6;s3;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7008565 0.1818922 0.1635040 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= 11026 NPrTT= 57078 LenC2= 9641 LenP2D= 31419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.42D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1017.11063823998 -1016.98138802389 0.129250216090 -1016.95824987561 0.023138148284 -1015.27235465790 1.685895217704 -1015.27211238670 0.000242271207 -1014.82090715026 0.451205236432 -1016.26516801537 -1.444260865108 -1013.95366757577 2.311500439603 -1017.41889089362 -3.465223317852 -1017.49858931971 -0.079698426086 -1017.54389941870 -0.045310098988 -1017.56003793070 -0.016138512002 -1017.56261760799 -0.002579677292 -1017.56280729106 -0.000189683075 -1017.56289811235 -0.000090821281 -1017.56290554204 -0.000007429692 -1017.56291117943 -0.000005637394 -1017.56291168936 -0.000000509930 -1017.56291182018 -0.000000130817 -1017.56291183713 -0.000000016950 -1017.56291183813 -0.000000001002 -1017.56291183822 -0.000000000085 -1017.56291183826 -0.000000000049 -1017.56291184 23 1.013174242900e+03 -5.616402212744e+03 1.967193942888e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789228. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 5.90D+02 1.51D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 2.76D+02 2.91D+00. 102 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 1.20D+00 1.10D-01. 102 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 1.06D-03 3.36D-03. 85 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 2.61D-07 4.10D-05. 15 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.79D-11 4.49D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 4.42D-15 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 510 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.391 -9.854 179.266 8.449 -3.901 101.380 428.744 -22.623 417.109 33.141 -16.022 160.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2851.100S 2018-04-16T09:58:50.000+02:00 -18.82251 -18.80594 -18.79278 -18.70270 -14.11564 -14.11166 -14.07217 -14.00916 -13.99307 -13.96070 -9.99895 -9.99840 -9.99450 -9.99422 -9.99146 -9.97672 -9.97642 -9.94653 -9.94501 -9.93766 -1.04489 -0.98874 -0.97368 -0.95736 -0.91682 -0.90077 -0.88163 -0.82758 -0.79678 -0.78033 -0.76003 -0.71990 -0.69438 -0.64129 -0.62669 -0.60472 -0.59728 -0.55635 -0.54906 -0.53236 -0.52329 -0.51912 -0.49029 -0.48146 -0.47753 -0.47422 -0.46282 -0.44837 -0.43357 -0.42967 -0.41954 -0.40462 -0.39186 -0.38019 -0.37756 -0.37057 -0.36658 -0.35108 -0.33370 -0.32831 -0.32261 -0.31798 -0.30993 -0.29856 -0.28778 -0.28045 -0.27309 -0.25966 -0.25241 -0.24741 -0.19962 -0.18842 -0.18463 -0.16879 -0.09487 -0.02553 -0.01970 -0.00501 0.00169 0.01501 0.03996 0.04675 0.05193 0.06493 0.07742 0.08617 0.08840 0.09320 0.10133 0.10799 0.11024 0.11457 0.12006 0.12438 0.12817 0.13802 0.13971 0.15680 0.15845 0.16519 0.17537 0.19153 0.19651 0.20936 0.21392 0.21688 0.22564 0.22955 0.24526 0.24870 0.26082 0.27349 0.28033 0.28949 0.30097 0.30784 0.31924 0.32066 0.32576 0.33954 0.34497 0.34981 0.35322 0.35369 0.36614 0.37076 0.37834 0.38406 0.39805 0.40004 0.40670 0.41811 0.42654 0.43217 0.44427 0.45234 0.45516 0.46301 0.47549 0.49038 0.49371 0.50441 0.51578 0.53324 0.54620 0.54810 0.55795 0.56656 0.57784 0.58777 0.61146 0.62604 0.62905 0.63806 0.65844 0.67045 0.67206 0.71329 0.71732 0.72232 0.74251 0.76325 0.77957 0.80223 0.81013 0.81390 0.82388 0.83418 0.83945 0.84517 0.86153 0.87895 0.88980 0.91430 0.92160 0.93183 0.94215 0.95075 0.96077 0.98161 0.99035 1.00378 1.02536 1.04337 1.04848 1.06074 1.08235 1.09660 1.10779 1.11967 1.15439 1.17532 1.19029 1.23030 1.23515 1.28363 1.31782 1.37238 1.37355 1.41482 1.43555 1.45667 1.46503 1.54430 1.63593 1.68630 1.74702 1.76163 22.33379 22.40126 22.45764 22.49818 22.55056 22.56546 22.59852 22.61999 22.64192 22.65993 31.35692 31.46243 31.46793 31.50649 31.55108 31.56649 41.44789 41.47385 41.48662 41.60343 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 O O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.441632 -0.513463 -0.441397 -0.236972 -0.120621 -0.332068 0.061417 -0.141676 -0.071891 -0.583089 -0.208659 -0.080815 -0.472905 -0.163277 -0.131834 -0.440528 0.204533 -0.170040 0.038264 0.019278 0.287271 0.251537 0.237624 0.259084 0.277984 0.293948 0.243383 0.216908 0.356766 0.381812 0.417742 0.345512 0.320538 0.337264 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N N N N C C C C C C C C C C -0.084866 -0.131651 -0.095886 -0.236972 -0.120621 0.085674 0.061417 -0.141676 -0.071891 0.074713 0.078613 0.170722 0.023804 0.114707 0.162114 0.019764 0.204533 -0.170040 0.038264 0.019278 0.00000 4.02413426e+00 2.20462069e+00 -2.74521240e-01 2.35390734e+02 -9.85403896e+00 1.79265858e+02 8.44927904e+00 -3.90082467e+00 1.01380498e+02 -13.3385 -0.0007 -0.0004 0.0002 2.0543 10.1698 18.7232 30.8979 45.6558 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4510 30.6302 45.4924 100.5401 104.5651 113.2582 146.7630 162.8630 184.5185 202.3085 222.1067 251.9017 266.1280 278.6215 298.2705 307.6502 328.3474 341.6236 367.0154 387.9313 402.6348 416.2195 443.5700 458.7199 465.2149 512.1248 545.1850 552.7285 560.9872 620.0963 640.8766 648.7517 666.7331 701.6797 717.3660 772.6030 784.8128 805.4466 838.6770 865.5929 892.9641 913.3835 934.1851 949.5901 956.3368 970.7508 985.5747 995.6699 1010.3621 1032.0200 1061.6511 1076.2203 1091.7305 1110.0114 1151.0912 1156.0758 1160.9941 1177.7839 1189.8448 1195.7575 1232.1937 1257.5290 1271.7977 1280.7702 1295.6177 1308.3982 1326.6591 1331.3218 1343.8572 1353.2445 1363.5026 1367.5942 1384.5242 1400.9307 1407.6311 1456.2907 1471.2110 1482.7059 1552.4182 1566.3084 1593.3280 1618.1899 2983.9493 2991.1572 3020.1721 3020.7039 3031.5405 3043.9216 3073.5203 3078.2746 3095.2134 3553.9222 3571.8611 3575.9445 3610.0523 3717.3264 5.5980 6.1316 6.6860 7.1419 7.5859 4.7863 3.8817 5.7374 7.8273 6.0504 3.0951 1.2256 3.7696 4.6963 6.1708 1.3599 4.4423 4.6279 2.9651 3.3518 1.2244 3.4312 3.8276 1.2085 8.6066 4.8651 8.8498 6.9363 1.1008 4.6669 5.1982 6.1237 9.5272 4.3966 11.2977 5.3389 10.8896 8.5668 2.5005 1.2319 1.9760 2.5186 2.3955 7.6026 3.7131 3.7752 2.8502 2.6664 3.5807 4.9596 1.4967 1.7749 3.0587 2.6736 1.9459 2.4588 1.7689 1.2069 1.3537 3.0914 1.7093 4.8495 1.3230 1.3463 1.3197 1.2763 1.3140 1.2797 3.6435 1.7306 1.5917 1.4385 3.1589 2.6719 2.5072 1.0890 1.0794 3.3391 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