Gaussian 09 GINC-KIMIK2025 CBGUSER 000029243 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.10609999999986 0 1 AuxInfo=1/0/N:14,13,15,12,17,11,10,9,16,8,7,4,5,3,2,6,1/CRV:9.3,16.1/rA:33OOOOOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s2s9;s3s10;s1s11;s7;s13;s4s12;s6s7s8;s5s8s14;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s8;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11909.inp" -scrdir="/scratch/" chk=000029243.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000029243 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 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 17 9 12 10 30 11 31 15 32 17 33 16 9 13 16 16 17 29 10 18 11 19 12 20 15 21 14 22 23 17 24 25 26 27 28 1.4369 1.4445 1.4128 0.9723 1.4274 0.9716 1.4168 0.9723 1.4208 0.9723 1.2345 1.4352 1.4631 1.4018 1.3879 1.4483 1.0153 1.5189 1.0963 1.5142 1.0959 1.5227 1.0926 1.5228 1.0961 1.5204 1.0955 1.0923 1.5158 1.0971 1.0955 1.0953 1.0936 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 15 17 9 9 13 16 16 17 1 1 1 7 7 10 2 2 2 9 9 11 3 3 3 10 10 12 1 1 1 11 11 15 7 7 7 14 14 22 13 13 13 17 17 24 4 4 4 12 12 26 6 6 7 5 5 5 8 8 14 1 2 3 4 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 17 17 17 12 30 31 32 33 13 16 16 17 29 29 7 10 18 10 18 18 9 11 19 11 19 19 10 12 20 12 20 20 11 15 21 15 21 21 14 22 23 22 23 23 17 24 25 24 25 25 12 26 27 26 27 27 7 8 8 8 14 28 14 28 28 109.1419 107.4624 109.0559 107.1279 106.6865 116.4482 120.272 122.91 125.0964 117.2724 117.4078 108.9611 106.5505 108.2397 112.4601 109.2654 111.226 112.6389 112.31 108.2418 101.976 112.084 109.5235 110.2872 107.9441 107.3833 102.0914 113.5509 115.4175 105.9201 108.1474 108.2236 113.2802 111.2381 109.7971 111.8969 107.8244 111.3718 110.6949 106.6613 108.3601 108.9231 109.4058 109.6596 109.6812 110.9637 108.1888 108.6644 109.3916 108.5422 110.4364 112.1949 107.5627 123.7093 120.3176 115.9669 108.7457 110.0885 108.2981 110.7456 108.0869 110.8005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 9 30 30 30 31 31 31 32 32 32 33 33 33 13 13 13 16 16 16 9 9 9 16 16 16 9 9 13 13 17 17 29 29 16 16 16 29 29 29 1 1 1 7 7 7 18 18 18 2 2 2 9 9 9 19 19 19 3 3 3 10 10 10 20 20 20 1 1 1 11 11 11 21 21 21 7 7 7 22 22 22 23 23 23 13 13 13 24 24 24 25 25 25 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 12 12 12 10 10 10 11 11 11 15 15 15 17 17 17 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 7 10 18 11 15 21 9 11 19 10 12 20 12 26 27 8 14 28 1 10 18 1 10 18 14 22 23 14 22 23 6 8 6 8 6 7 6 7 5 14 28 5 14 28 2 11 19 2 11 19 2 11 19 3 12 20 3 12 20 3 12 20 1 15 21 1 15 21 1 15 21 4 26 27 4 26 27 4 26 27 17 24 25 17 24 25 17 24 25 5 8 28 5 8 28 5 8 28 -132.9434 -11.3749 108.335 -12.7715 108.9638 -132.1446 60.3509 174.8167 -64.1463 -62.0504 48.7096 173.7483 -179.3838 -58.7458 58.3497 48.34 169.8338 -68.8881 39.0287 -78.873 157.1063 -147.7506 94.3477 -29.6731 -157.714 80.3273 -38.4318 29.2611 -92.6977 148.5432 3.7532 -177.1494 176.5209 -4.3817 -175.6741 5.1957 -1.2639 179.6059 90.5722 -30.5191 -152.0652 -83.8311 155.0775 33.5315 151.3123 30.7199 -86.3284 -89.3706 150.0369 32.9887 33.5564 -87.036 155.9157 -43.4313 -157.9574 77.1383 77.3902 -37.1359 -162.0402 -163.729 81.7449 -43.1594 -84.7209 156.899 32.65 31.5168 -86.8632 148.8877 155.1741 36.794 -87.455 -177.5576 62.4517 -57.5358 -60.4758 179.5335 59.546 64.5539 -55.4368 -175.4243 -52.1556 67.728 -173.7637 68.1421 -171.9743 -53.4659 -174.1783 -54.2947 64.2137 -68.1147 52.1792 172.1143 172.1724 -67.5336 52.4015 52.6965 172.9905 -67.0744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8305 LenP2D= 27614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.89D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00437 0.00477 0.00588 0.00846 0.00879 0.01100 0.01265 0.01357 0.01445 0.01516 0.01591 0.02688 0.03343 0.03603 0.03800 0.04094 0.04288 0.04700 0.05074 0.05262 0.05325 0.05574 0.05749 0.05936 0.06055 0.06196 0.06526 0.06807 0.06962 0.07154 0.07428 0.07596 0.07826 0.07900 0.08279 0.09117 0.09477 0.10978 0.11605 0.11846 0.13494 0.14416 0.14822 0.15398 0.15990 0.16342 0.16877 0.17325 0.18289 0.18421 0.19310 0.20192 0.21183 0.22034 0.23281 0.24190 0.25552 0.28089 0.29058 0.29572 0.30247 0.31207 0.31450 0.33428 0.33920 0.34019 0.34109 0.34170 0.34199 0.34219 0.34283 0.34358 0.34498 0.34700 0.34890 0.35687 0.35823 0.38018 0.40461 0.42137 0.42793 0.43566 0.44211 0.45102 0.46205 0.48350 0.52511 0.52917 0.53419 0.54636 0.76232 0.87920 RFO step: Lambda=-3.01424235D-08. 1 2 0.00073536 0.00000029 0.00000078 0.00000076 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 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 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 2.75876 2.83884 2.74102 1.91641 2.75934 1.89033 2.77573 1.86886 2.79769 1.87324 2.43400 2.82351 2.80902 2.60216 2.64108 2.75501 1.92964 2.95005 2.09531 2.93027 2.09678 2.90211 2.08972 2.90243 2.08203 2.90709 2.09208 2.07762 2.89981 2.08702 2.08270 2.09592 2.10091 2.09426 1.90692 1.84058 1.83487 1.91695 1.91069 2.12906 2.02376 2.13010 2.18799 1.98605 2.10913 1.89486 1.86019 1.91603 1.99620 1.89299 1.90272 1.96615 1.89722 1.95220 1.78895 1.91137 1.94183 1.89844 1.90295 1.93516 1.80635 1.97037 1.94545 1.85457 1.87433 1.88032 1.99539 1.92512 1.92850 1.91701 1.92235 1.87868 1.90509 1.94875 1.89175 1.91080 1.93320 1.91371 1.91151 1.89423 1.89993 1.85436 1.95103 1.94140 1.89411 1.92586 1.89649 2.14389 2.08505 2.05408 1.97603 1.83375 1.90612 1.91202 1.88712 1.94969 -2.38037 -0.22211 1.83616 -0.16322 1.97922 -2.22638 0.79427 2.76448 -1.36771 0.56709 2.52550 -1.60947 -2.94870 -0.88537 1.23810 0.93946 3.02529 -1.16413 0.07445 -2.00007 2.15561 -3.04298 1.16569 -0.96181 -2.53388 1.65047 -0.40875 0.58208 -1.51675 2.70721 -0.09470 3.02693 3.07107 -0.09049 3.13724 0.01492 -0.01025 -3.13258 1.60040 -0.43994 -2.56845 -1.53491 2.70794 0.57943 2.54742 0.51164 -1.55137 -1.64177 2.60563 0.54262 0.48040 -1.55539 2.66480 -0.65909 -2.68077 1.49658 1.42555 -0.59613 -2.70196 -2.81630 1.44520 -0.66063 -1.53889 2.68020 0.49442 0.47958 -1.58452 2.51289 2.60223 0.53814 -1.64764 3.06171 0.96113 -1.11504 -1.16865 3.01396 0.93779 1.01535 -1.08523 3.12178 -0.97482 1.13487 -3.05113 1.13446 -3.03903 -0.94185 -3.05754 -0.94784 1.14934 -1.22916 0.89886 2.98943 2.93122 -1.22394 0.86663 0.85915 2.98718 -1.20544 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00006 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00005 -0.00009 -0.00002 -0.00006 -0.00004 -0.00001 -0.00009 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00007 0.00002 0.00006 0.00006 0.00005 0.00001 -0.00007 0.00006 -0.00008 0.00003 -0.00003 0.00002 -0.00008 0.00006 -0.00002 0.00004 -0.00014 0.00004 0.00002 0.00006 0.00000 0.00002 0.00008 0.00004 -0.00010 0.00005 0.00002 -0.00007 0.00001 0.00008 0.00001 0.00003 -0.00008 -0.00005 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00002 -0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00006 -0.00004 0.00006 -0.00006 0.00000 0.00006 0.00001 0.00002 -0.00003 -0.00001 -0.00005 0.00004 0.00011 0.00012 0.00005 0.00013 0.00012 0.00061 0.00062 0.00069 -0.00031 -0.00019 -0.00032 0.00002 -0.00001 -0.00004 0.00029 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-0.00037 2.75881 2.83877 2.74104 1.91638 2.75931 1.89024 2.77570 1.86884 2.79754 1.87320 2.43395 2.82347 2.80902 2.60215 2.64110 2.75500 1.92964 2.95000 2.09532 2.93018 2.09674 2.90212 2.08971 2.90236 2.08203 2.90707 2.09206 2.07760 2.89986 2.08700 2.08269 2.09591 2.10088 2.09427 1.90691 1.84051 1.83472 1.91700 1.91077 2.12921 2.02377 2.12994 2.18810 1.98594 2.10913 1.89478 1.86017 1.91591 1.99629 1.89305 1.90277 1.96607 1.89724 1.95213 1.78900 1.91145 1.94186 1.89841 1.90289 1.93517 1.80644 1.97044 1.94537 1.85464 1.87428 1.88040 1.99542 1.92501 1.92850 1.91703 1.92230 1.87871 1.90503 1.94881 1.89176 1.91075 1.93326 1.91370 1.91156 1.89413 1.89998 1.85439 1.95101 1.94140 1.89412 1.92590 1.89644 2.14393 2.08499 2.05410 1.97607 1.83377 1.90616 1.91199 1.88713 1.94960 -2.38090 -0.22258 1.83568 -0.16255 1.97993 -2.22566 0.79483 2.76506 -1.36712 0.56733 2.52581 -1.60930 -2.94857 -0.88523 1.23817 0.94020 3.02603 -1.16346 0.07407 -2.00042 2.15508 -3.04299 1.16570 -0.96198 -2.53312 1.65133 -0.40790 0.58245 -1.51629 2.70767 -0.09518 3.02662 3.07095 -0.09043 3.13682 0.01432 -0.01062 -3.13312 1.60106 -0.43930 -2.56770 -1.53430 2.70852 0.58013 2.54754 0.51174 -1.55135 -1.64172 2.60567 0.54258 0.48064 -1.55516 2.66493 -0.65878 -2.68042 1.49693 1.42580 -0.59585 -2.70168 -2.81593 1.44562 -0.66021 -1.53946 2.67963 0.49393 0.47901 -1.58510 2.51239 2.60176 0.53765 -1.64805 3.06180 0.96123 -1.11491 -1.16848 3.01414 0.93800 1.01538 -1.08519 3.12185 -0.97514 1.13462 -3.05129 1.13404 -3.03938 -0.94211 -3.05794 -0.94818 1.14909 -1.22941 0.89865 2.98916 2.93089 -1.22423 0.86628 0.85881 2.98687 -1.20580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.004391 0.000735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.219943e-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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 17 9 12 10 30 11 31 15 32 17 33 16 9 13 16 16 17 29 10 18 11 19 12 20 15 21 14 22 23 17 24 25 26 27 28 1.4599 1.5022 1.4505 1.0141 1.4602 1.0003 1.4689 0.989 1.4805 0.9913 1.288 1.4941 1.4865 1.377 1.3976 1.4579 1.0211 1.5611 1.1088 1.5506 1.1096 1.5357 1.1058 1.5359 1.1018 1.5384 1.1071 1.0994 1.5345 1.1044 1.1021 1.1091 1.1118 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 11 15 17 9 9 13 16 16 17 1 1 1 7 7 10 2 2 2 9 9 11 3 3 3 10 10 12 1 1 1 11 11 15 7 7 7 14 14 22 13 13 13 17 17 24 4 4 4 12 12 26 6 6 7 5 5 5 8 8 14 1 2 3 4 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 17 17 17 12 30 31 32 33 13 16 16 17 29 29 7 10 18 10 18 18 9 11 19 11 19 19 10 12 20 12 20 20 11 15 21 15 21 21 14 22 23 22 23 23 17 24 25 24 25 25 12 26 27 26 27 27 7 8 8 8 14 28 14 28 28 109.2583 105.4576 105.1302 109.8334 109.4742 121.9864 115.9526 122.0459 125.3627 113.7922 120.8443 108.5676 106.5813 109.7802 114.3737 108.4603 109.0176 112.6523 108.703 111.8528 102.4992 109.5137 111.2586 108.7726 109.031 110.8768 103.4961 112.8939 111.4658 106.2588 107.3913 107.7346 114.3272 110.3014 110.4951 109.8369 110.1426 107.6403 109.1537 111.6552 108.3892 109.4806 110.7643 109.6473 109.5213 108.5317 108.8582 106.2471 111.7858 111.234 108.5247 110.3437 108.6607 122.8357 119.4645 117.69 113.2181 105.0659 109.2124 109.5506 108.1238 111.7091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 9 30 30 30 31 31 31 32 32 32 33 33 33 13 13 13 16 16 16 9 9 9 16 16 16 9 9 13 13 17 17 29 29 16 16 16 29 29 29 1 1 1 7 7 7 18 18 18 2 2 2 9 9 9 19 19 19 3 3 3 10 10 10 20 20 20 1 1 1 11 11 11 21 21 21 7 7 7 22 22 22 23 23 23 13 13 13 24 24 24 25 25 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 9 9 9 12 12 12 10 10 10 11 11 11 15 15 15 17 17 17 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 7 10 18 11 15 21 9 11 19 10 12 20 12 26 27 8 14 28 1 10 18 1 10 18 14 22 23 14 22 23 6 8 6 8 6 7 6 7 5 14 28 5 14 28 2 11 19 2 11 19 2 11 19 3 12 20 3 12 20 3 12 20 1 15 21 1 15 21 1 15 21 4 26 27 4 26 27 4 26 27 17 24 25 17 24 25 17 24 25 5 8 28 5 8 28 5 8 -136.3854 -12.726 105.2044 -9.3516 113.4009 -127.5622 45.5082 158.3928 -78.364 32.4918 144.7006 -92.2158 -168.9482 -50.7282 70.938 53.8271 173.3363 -66.6995 4.2659 -114.5953 123.5076 -174.3496 66.7892 -55.1079 -145.1804 94.565 -23.4199 33.3509 -86.9036 155.1115 -5.4261 173.4302 175.9593 -5.1845 179.7509 0.8546 -0.5872 -179.4834 91.6959 -25.2067 -147.1614 -87.9438 155.1536 33.1989 145.9566 29.3146 -88.8868 -94.0665 149.2915 31.0901 27.5251 -89.117 152.6817 -37.7633 -153.5969 85.7478 81.6778 -34.1558 -154.8111 -161.3623 82.8041 -37.8512 -88.1722 153.5639 28.3282 27.4778 -90.7861 143.9782 149.0969 30.8329 -94.4028 175.4233 55.0689 -63.8869 -66.9585 172.6871 53.7314 58.1751 -62.1793 178.8649 -55.853 65.0234 -174.8169 64.9997 -174.1238 -53.9642 -175.1839 -54.3074 65.8522 -70.4258 51.5009 171.2818 167.9465 -70.1269 49.6541 49.2259 171.1526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.10609999999986 AuxInfo=1/0/N:14,13,15,12,17,11,10,9,16,8,7,4,5,3,2,6,1/CRV:9.3,16.1/rA:33OOOOOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s2s9;s3s10;s1s11;s7;s13;s4s12;s6s7s8;s5s8s14;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s8;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.586013 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7.413418 2.517065 5.184273 3.427469 3.383191 4.694650 5.844065 6.760820 6.019199 2.172867 1.102116 5.966529 3.904555 2.155093 5.215115 5.612952 7.474930 6.713686 2.461016 2.571240 1.794777 0.000000 2.626318 5.510251 4.575444 2.144042 6.459984 6.380052 4.388607 6.576390 3.849195 4.093315 3.512628 2.161378 4.020784 5.429847 1.109113 5.709110 6.478895 4.699787 4.034172 3.750056 2.515793 3.851312 3.340318 5.854370 5.599111 0.000000 2.729448 4.407970 4.201436 2.139251 5.650233 5.386817 3.739035 5.742502 3.309102 3.013044 2.801287 2.186833 3.684144 5.192572 1.111754 4.841640 5.853589 4.345097 2.572968 2.800171 3.103292 3.238905 3.496848 5.814733 5.525175 1.804215 0.000000 6.000924 6.716898 8.298286 8.958039 2.121277 4.365152 3.851293 2.087775 5.307628 6.267772 7.573383 7.312324 3.486362 2.200229 7.542962 3.353426 1.108236 5.565577 6.044683 8.304532 8.114990 3.826420 4.351043 2.471471 2.578576 7.486051 6.945116 0.000000 5.639316 5.023506 7.104973 8.508566 3.018899 2.450270 3.261552 1.021120 4.468557 5.026100 6.524083 6.752369 3.836821 3.374183 7.238404 2.036523 2.166709 4.580981 4.872010 7.199931 7.624208 4.175909 4.828971 3.595265 4.253121 7.526415 6.594535 2.396589 0.000000 3.910585 1.014123 3.476104 6.052699 5.741323 1.725039 3.018050 3.913605 2.539481 1.979003 3.271333 4.276298 4.473349 5.334158 5.235638 2.649382 5.160649 2.461930 2.482524 3.873387 5.027065 4.804357 4.957337 5.475715 6.355246 5.992353 4.895918 5.969657 4.124941 0.000000 3.630249 1.996971 1.000322 4.833605 7.832732 4.313569 4.486344 6.269677 3.113505 2.371922 1.973642 3.204057 5.699285 6.901382 4.511197 4.874014 7.258473 2.882192 3.360732 2.559670 3.421590 6.069859 5.645852 6.914046 7.807590 5.347916 4.739149 8.147352 6.706312 2.813642 0.000000 4.447519 6.146334 5.023089 0.988960 8.029908 7.675534 6.102098 8.213727 5.371805 4.914591 3.951566 3.274707 5.992320 7.476996 2.030096 7.251057 8.283381 6.228769 4.685516 3.498748 3.502585 5.580634 5.537266 8.018148 7.674033 2.371486 2.486096 9.358356 9.066174 6.873857 5.805882 0.000000 6.264018 6.483232 8.334182 8.358790 0.991274 4.568830 4.127610 2.623348 5.540264 5.967617 7.313319 7.229151 3.779643 3.271580 7.102905 3.657110 2.037877 6.147890 5.340187 7.754846 8.221526 3.419868 4.825338 4.144967 3.473446 7.214680 6.225524 2.434803 2.868375 5.865749 8.177116 8.620041 0.000000 0.7773697 0.2910421 0.2371715 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8212 LenP2D= 27094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.54D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -911.888796742664 -911.813591520520 0.075205222144 -912.158639720057 -0.345048199537 -912.185726296134 -0.027086576077 -912.253987605472 -0.068261309337 -912.256981986453 -0.002994380982 -912.257162817128 -0.000180830674 -912.257191374315 -0.000028557187 -912.257180532941 0.000010841374 -912.257180179188 0.000000353753 -912.257180880016 -0.000000700828 -912.257180906163 -0.000000026148 -912.257180944160 -0.000000037997 -912.257180945663 -0.000000001503 -912.257180945749 -0.000000000085 -912.257180945746 0.000000000003 -912.257180946 16 9.096745851376e+02 -4.936818937008e+03 1.716091834685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.92691604e+00 -2.35413347e+00 -8.67981104e-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 8 8 8 8 8 8 7 7 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 0.004580032 -0.007306623 0.026829593 -0.012549976 0.020273869 -0.008527819 -0.025410825 0.017353209 -0.007400055 -0.028998819 0.007399068 -0.010989483 -0.011613189 -0.025197380 -0.026390922 -0.011064267 0.051551267 0.003722082 0.022830573 -0.004624611 0.008130446 0.006399559 -0.007979565 0.008398834 0.010877761 0.009712117 0.005413082 -0.003439284 -0.005778733 -0.009873771 -0.007464702 0.000696552 -0.002235764 -0.014302584 -0.023055738 -0.011262042 0.002951254 -0.008853713 -0.005848463 -0.001281521 0.003456145 -0.002259408 0.011847168 -0.004919740 0.008096390 -0.001502484 -0.037315821 0.001702108 0.008774329 0.005090115 0.017908148 0.004687358 0.009700199 -0.002312181 0.004402024 -0.012693030 -0.001174525 -0.004487470 -0.002258807 0.000252817 -0.005450081 0.000922060 0.000624788 0.001209138 -0.007142683 -0.008559285 -0.007913322 0.003800902 0.003260955 0.002651812 0.000760034 0.004339445 0.002241818 -0.003445871 -0.002973890 0.005449923 -0.003219786 0.011749411 0.013698585 0.004187287 -0.003138502 0.009001360 -0.001560786 0.007766653 -0.001151431 0.008090819 0.003411045 0.016607401 0.008697454 -0.001855447 0.007342112 0.007950800 0.014159168 -0.006866161 -0.013210112 -0.008150195 0.007943912 0.008921102 -0.012813211 0.051551267 0.012104584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -912.304930855633 -912.304938665557 -0.000007809924 -912.304938468947 0.000000196610 -912.304938775567 -0.000000306620 -912.304938777187 -0.000000001620 -912.304938780595 -0.000000003408 -912.304938780852 -0.000000000257 -912.304938780877 -0.000000000025 -912.304938780900 -0.000000000023 -912.304938781 9 9.082726429129e+02 -4.875945184168e+03 1.686880237900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.780241 -18.779319 -18.769773 -18.747899 -18.746791 -18.738908 -14.043889 -14.041177 -10.040535 -10.013525 -9.993818 -9.955623 -9.955080 -9.954979 -9.947144 -9.945846 -9.922839 -0.981983 -0.962560 -0.951462 -0.935471 -0.928680 -0.901150 -0.873166 -0.844479 -0.730755 -0.709719 -0.687931 -0.645432 -0.624423 -0.593410 -0.558888 -0.529796 -0.517657 -0.507833 -0.481953 -0.476734 -0.468275 -0.463170 -0.452371 -0.443459 -0.420117 -0.413587 -0.406239 -0.404090 -0.393223 -0.382244 -0.375140 -0.358937 -0.345447 -0.344076 -0.335719 -0.332913 -0.316069 -0.303542 -0.291785 -0.285859 -0.265660 -0.256870 -0.240197 -0.232045 -0.230396 -0.227676 -0.219558 -0.212329 -0.199384 -0.018814 0.010454 0.025981 0.038528 0.053630 0.061240 0.077075 0.080713 0.089100 0.096518 0.109366 0.110565 0.116092 0.123186 0.128973 0.134213 0.140844 0.144218 0.150761 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13239 0.85934 0.94387 0.92191 1.00178 1.14989 1.25711 0.24885 0.36383 0.42897 1.13228 0.85953 0.93651 0.91338 1.13422 0.98606 1.33560 0.35869 0.28600 0.52965 1.13234 0.85946 0.94337 0.92126 1.25630 0.99640 1.18952 0.47543 0.23721 0.44765 1.13236 0.85950 0.94439 0.91841 1.04587 1.12269 1.26669 0.33893 0.35907 0.46129 1.13239 0.85944 0.94695 0.91633 1.28240 1.16498 0.98306 0.47768 0.43608 0.23124 1.13243 0.85934 0.95556 0.88082 1.25627 1.02627 1.12177 0.46179 0.25003 0.43836 1.15916 0.83112 0.81965 0.67980 0.96095 0.95474 1.17526 0.13339 0.05766 0.40524 1.15911 0.83120 0.81838 0.70860 0.95957 0.97905 1.19221 0.13767 0.12221 0.48671 1.17451 0.81403 0.75238 0.55488 0.76327 0.82672 0.91975 0.00156 0.11675 0.12364 1.17442 0.81405 0.74081 0.55430 0.89225 0.74981 0.91363 0.08946 0.09125 0.18526 1.17441 0.81404 0.74216 0.56951 0.88309 0.80995 0.86813 0.12125 0.00906 0.12239 1.17450 0.81392 0.75330 0.54754 0.74388 0.90058 0.89205 0.06449 0.00809 0.14447 1.17429 0.81428 0.73259 0.63317 0.90250 0.76732 0.97176 0.08672 0.07760 0.20933 1.17423 0.81418 0.72584 0.62962 0.85914 0.92729 0.89953 0.03154 0.18894 0.16318 1.17443 0.81421 0.74763 0.61496 0.74132 0.92951 0.91075 0.06543 0.18274 0.18620 1.17443 0.81441 0.79097 0.11605 0.85472 0.86128 0.79341 0.05865 0.05947 0.15278 1.17451 0.81418 0.74926 0.55729 0.95536 0.77313 0.78237 0.20893 0.08908 0.04541 0.51137 0.21940 0.51426 0.25755 0.51311 0.23094 0.51226 0.21147 0.51124 0.24305 0.50859 0.21786 0.51068 0.25736 0.50856 0.25331 0.51422 0.27087 0.51498 0.28940 0.51689 0.24656 0.48995 0.17621 0.44742 0.16252 0.46741 0.16259 0.48841 0.15874 0.48741 0.16708 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 O O O O O O N N 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 -0.307921 -0.471923 -0.458932 -0.449195 -0.430558 -0.382649 -0.176967 -0.394713 -0.047486 -0.205237 -0.114001 -0.042812 -0.369572 -0.413502 -0.367164 0.323830 -0.149546 0.269233 0.228186 0.255955 0.276265 0.245715 0.273557 0.231967 0.238137 0.214908 0.195618 0.236546 0.333845 0.390055 0.369997 0.352851 0.345514 0.00000 2.28042380e+00 -1.78414757e+00 -4.95821855e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7963 -4.5349 -1.2603 7.4666 -93.7523 -101.8985 -99.4017 12.5704 3.6478 2.1140 4.5985 -3.5477 -1.0508 12.5704 3.6478 2.1140 167.2180 -12.7305 -5.3473 -39.4115 -13.1481 -31.0796 17.9122 1.1565 6.5548 -20.9819 -3788.6014 -1272.5464 -390.1568 283.5272 -10.2289 188.6884 52.4933 -7.2424 29.1615 -824.2062 -650.3714 -289.5058 -0.6272 71.4934 47.8552 0 -912.3049388 2.075E-9 1.703E-5 3.4189042,-2.6376369,-0.7812672,9.3457987,2.7120446,1.5717315 C01 [X(C9H16N2O6)] 2.2804238 -1.7841476 -0.4958219 @ -0.000003896 -0.000019888 0.000006433 -0.000008114 -0.000020788 -0.000008183 0.000011760 0.000031301 -0.000014221 -0.000002037 -0.000028560 -0.000002674 0.000000043 0.000040828 0.000006774 0.000009082 -0.000021013 -0.000006617 -0.000054506 -0.000007920 -0.000024154 -0.000003973 -0.000008812 -0.000017236 0.000033563 0.000042188 -0.000027016 -0.000027924 0.000002034 0.000020863 0.000034188 0.000001548 -0.000021883 -0.000002139 0.000003727 0.000004340 0.000016651 -0.000003814 0.000018769 0.000000924 0.000004727 0.000028743 0.000022730 0.000015670 0.000021686 -0.000000177 0.000025884 0.000014678 0.000003223 0.000005039 -0.000032714 -0.000014261 -0.000010805 0.000010777 -0.000008164 0.000014008 -0.000001574 -0.000006010 -0.000017264 0.000007773 0.000004614 0.000000910 0.000002412 0.000008159 0.000011967 0.000007583 0.000006411 0.000004359 -0.000005443 0.000003188 0.000009491 -0.000007573 0.000005411 0.000012379 -0.000001484 0.000000099 -0.000001582 0.000002749 -0.000007662 -0.000011010 0.000013128 -0.000003116 0.000009701 0.000002243 -0.000007678 0.000001875 -0.000015021 0.000006051 -0.000012673 -0.000018195 -0.000024242 -0.000058074 -0.000000747 0.000006466 0.000000096 0.000018423 0.000001338 -0.000015529 0.000017361 232.10609999999986 AuxInfo=1/0/N:14,13,15,12,17,11,10,9,16,8,7,4,5,3,2,6,1/CRV:9.3,16.1/rA:33OOOOOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s2s9;s3s10;s1s11;s7;s13;s4s12;s6s7s8;s5s8s14;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s8;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000029243 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H16N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.10609999999986 0 1 AuxInfo=1/0/N:14,13,15,12,17,11,10,9,16,8,7,4,5,3,2,6,1/CRV:9.3,16.1/rA:33OOOOOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s2s9;s3s10;s1s11;s7;s13;s4s12;s6s7s8;s5s8s14;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s8;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12902.inp" -scrdir="/scratch/" chk=000029243-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 000029243 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 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000117 0.000037 0.023307 0.005444 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.552228e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1368.4873664605 202 472 202 66 66 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 33 33 33 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 0 232.10609999999986 AuxInfo=1/0/N:14,13,15,12,17,11,10,9,16,8,7,4,5,3,2,6,1/CRV:9.3,16.1/rA:33OOOOOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s2s9;s3s10;s1s11;s7;s13;s4s12;s6s7s8;s5s8s14;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s8;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.645052 0.000000 3.126518 2.640872 0.000000 3.716760 5.289685 4.035811 0.000000 5.563504 6.294830 7.891513 7.775900 0.000000 4.178612 2.664729 4.825571 6.945488 4.475536 0.000000 2.398498 3.374912 4.501285 5.485493 3.557008 2.340627 0.000000 4.763888 4.699871 6.542265 7.679661 2.453372 2.320168 2.374448 0.000000 1.459874 2.507012 3.030888 4.593796 5.000557 2.744132 1.494135 3.718047 0.000000 2.422603 1.450485 2.448239 4.096844 5.609066 2.987806 2.568005 4.436659 1.561099 0.000000 2.430440 2.439429 1.460179 3.009305 6.860630 4.461540 3.742144 5.869740 2.426787 1.550632 0.000000 1.502247 3.664625 2.439880 2.403932 6.599891 5.032443 3.582766 5.930327 2.415504 2.423723 1.535728 0.000000 2.750917 4.744791 5.521856 5.567920 2.945203 3.698960 1.486468 2.817523 2.606726 3.696503 4.598137 3.986198 0.000000 4.106346 5.823673 6.823264 7.088706 2.393233 4.118153 2.475505 2.444881 3.814571 4.999056 6.029267 5.455653 1.538365 0.000000 2.448473 4.649242 3.783853 1.468852 6.455582 5.849904 4.141826 6.358267 3.408746 3.269955 2.580851 1.535899 4.116761 5.630098 0.000000 3.663361 3.370544 5.154403 6.615076 3.371460 1.288015 1.377004 1.397600 2.435027 3.111314 4.546476 4.738895 2.505567 2.852634 5.356363 0.000000 5.054870 5.825545 7.367611 7.882106 1.480475 3.688187 2.881444 1.457887 4.370242 5.265661 6.555515 6.300840 2.509142 1.534514 6.482927 2.537159 0.000000 2.110977 2.560767 2.964094 5.382252 5.645108 2.670245 2.123918 3.963844 1.108791 2.189640 2.905234 3.050840 3.330250 4.252342 4.296434 2.672320 4.771793 0.000000 2.917067 2.129123 3.400000 4.023990 5.045141 3.202436 2.646176 4.272435 2.196667 1.109566 2.209807 2.873106 3.540038 4.864508 3.190172 3.134949 4.986007 3.065739 0.000000 3.355625 2.949657 2.122695 2.618718 7.366296 5.180522 4.560637 6.578513 3.398089 2.227440 1.105835 2.196423 5.328103 6.805217 2.676795 5.304167 7.248353 3.964532 2.474435 0.000000 2.116352 4.375574 2.488761 2.638163 7.548459 5.840929 4.434800 6.802160 3.184872 3.325565 2.178635 1.101761 4.792387 6.183817 2.181245 5.597830 7.152690 3.540549 3.920007 2.772170 0.000000 3.230239 4.991459 5.866824 5.292736 2.619235 4.157778 2.137426 3.207268 3.157081 3.852088 4.728681 4.153610 1.107079 2.170201 3.908285 3.010465 2.780643 4.073763 3.381921 5.256668 5.070999 0.000000 2.234272 5.070883 5.297568 5.118740 3.940239 4.421245 2.099721 3.816742 2.661742 3.891639 4.445036 3.511658 1.099430 2.196265 3.653136 3.344040 3.480534 3.334799 3.907796 5.223670 4.145001 1.789503 0.000000 4.217489 6.008488 6.853968 7.549575 3.357749 4.219161 2.779944 2.778055 3.928290 5.301074 6.272501 5.680900 2.188821 1.104406 6.088228 3.086569 2.169575 4.089490 5.385940 7.165538 6.268696 3.093082 2.516813 0.000000 4.738509 6.785493 7.641234 7.413418 2.517065 5.184273 3.427470 3.383192 4.694650 5.844065 6.760821 6.019199 2.172868 1.102116 5.966530 3.904556 2.155093 5.215116 5.612952 7.474930 6.713686 2.461017 2.571240 1.794777 0.000000 2.626318 5.510250 4.575444 2.144042 6.459984 6.380051 4.388607 6.576390 3.849194 4.093315 3.512628 2.161378 4.020784 5.429847 1.109113 5.709110 6.478895 4.699787 4.034172 3.750055 2.515792 3.851311 3.340317 5.854370 5.599111 0.000000 2.729448 4.407970 4.201436 2.139251 5.650233 5.386816 3.739036 5.742503 3.309102 3.013044 2.801287 2.186832 3.684143 5.192571 1.111754 4.841640 5.853590 4.345097 2.572967 2.800170 3.103292 3.238905 3.496847 5.814732 5.525175 1.804215 0.000000 6.000924 6.716898 8.298286 8.958040 2.121278 4.365153 3.851293 2.087776 5.307628 6.267773 7.573384 7.312324 3.486363 2.200230 7.542963 3.353427 1.108236 5.565577 6.044684 8.304533 8.114990 3.826421 4.351044 2.471472 2.578577 7.486051 6.945117 0.000000 5.639316 5.023506 7.104973 8.508567 3.018899 2.450271 3.261552 1.021119 4.468557 5.026100 6.524083 6.752368 3.836821 3.374183 7.238405 2.036523 2.166709 4.580981 4.872010 7.199931 7.624209 4.175910 4.828971 3.595264 4.253121 7.526415 6.594535 2.396589 0.000000 3.910585 1.014122 3.476103 6.052699 5.741323 1.725038 3.018050 3.913605 2.539481 1.979003 3.271332 4.276297 4.473349 5.334157 5.235637 2.649381 5.160650 2.461930 2.482523 3.873387 5.027065 4.804357 4.957337 5.475715 6.355247 5.992352 4.895917 5.969657 4.124941 0.000000 3.630249 1.996971 1.000322 4.833606 7.832733 4.313568 4.486344 6.269677 3.113505 2.371922 1.973642 3.204057 5.699285 6.901382 4.511197 4.874014 7.258473 2.882192 3.360733 2.559670 3.421590 6.069859 5.645852 6.914045 7.807590 5.347916 4.739149 8.147353 6.706312 2.813643 0.000000 4.447519 6.146334 5.023089 0.988959 8.029909 7.675533 6.102098 8.213728 5.371805 4.914591 3.951566 3.274707 5.992320 7.476996 2.030096 7.251057 8.283382 6.228769 4.685516 3.498747 3.502585 5.580634 5.537266 8.018147 7.674034 2.371486 2.486096 9.358357 9.066174 6.873856 5.805882 0.000000 6.264018 6.483231 8.334182 8.358791 0.991274 4.568830 4.127610 2.623348 5.540264 5.967618 7.313319 7.229151 3.779643 3.271581 7.102906 3.657110 2.037877 6.147890 5.340186 7.754846 8.221526 3.419868 4.825338 4.144966 3.473446 7.214680 6.225525 2.434803 2.868375 5.865748 8.177116 8.620042 0.000000 C9H16N2O6 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 0 232.10609999999986 AuxInfo=1/0/N:14,13,15,12,17,11,10,9,16,8,7,4,5,3,2,6,1/CRV:9.3,16.1/rA:33OOOOOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s2s9;s3s10;s1s11;s7;s13;s4s12;s6s7s8;s5s8s14;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s8;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7773696 0.2910421 0.2371715 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= 9045 NPrTT= 46158 LenC2= 8212 LenP2D= 27094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.54D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -911.970711235808 -911.882534381722 0.088176854086 -912.210445996323 -0.327911614601 -912.226499736298 -0.016053739974 -912.300696623951 -0.074196887654 -912.304697945639 -0.004001321688 -912.304904110524 -0.000206164886 -912.304944527486 -0.000040416961 -912.304975718455 -0.000031190969 -912.304974956131 0.000000762324 -912.304976354197 -0.000001398066 -912.304976352145 0.000000002052 -912.304976408231 -0.000000056086 -912.304976410634 -0.000000002403 -912.304976410858 -0.000000000224 -912.304976410868 -0.000000000010 -912.304976410868 0.000000000000 -912.304976411 17 9.082725558468e+02 -4.875945181411e+03 1.686880282693e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389125. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.98D-15 1.00D-09 XBig12= 1.48D+02 3.79D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.98D-15 1.00D-09 XBig12= 6.61D+01 1.62D+00. 99 vectors produced by pass 2 Test12= 8.98D-15 1.00D-09 XBig12= 1.80D-01 2.98D-02. 99 vectors produced by pass 3 Test12= 8.98D-15 1.00D-09 XBig12= 1.10D-04 6.79D-04. 71 vectors produced by pass 4 Test12= 8.98D-15 1.00D-09 XBig12= 1.26D-08 9.52D-06. 4 vectors produced by pass 5 Test12= 8.98D-15 1.00D-09 XBig12= 8.55D-13 5.73D-08. 1 vectors produced by pass 6 Test12= 8.98D-15 1.00D-09 XBig12= 3.56D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 472 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.484 -0.171 131.428 -2.250 0.253 95.546 219.704 1.421 231.739 -7.529 2.730 160.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2209S Wed May 3 09:31:53 2017 -18.78025 -18.77932 -18.76977 -18.74790 -18.74679 -18.73890 -14.04389 -14.04118 -10.04054 -10.01353 -9.99382 -9.95563 -9.95508 -9.95498 -9.94715 -9.94584 -9.92283 -0.98198 -0.96256 -0.95146 -0.93547 -0.92868 -0.90115 -0.87316 -0.84448 -0.73075 -0.70972 -0.68793 -0.64543 -0.62442 -0.59341 -0.55889 -0.52980 -0.51766 -0.50783 -0.48195 -0.47674 -0.46828 -0.46317 -0.45237 -0.44346 -0.42012 -0.41359 -0.40624 -0.40409 -0.39322 -0.38224 -0.37514 -0.35894 -0.34545 -0.34407 -0.33572 -0.33291 -0.31607 -0.30354 -0.29179 -0.28586 -0.26566 -0.25688 -0.24020 -0.23204 -0.23040 -0.22767 -0.21956 -0.21232 -0.19938 -0.01881 0.01045 0.02598 0.03852 0.05363 0.06125 0.07708 0.08071 0.08910 0.09652 0.10937 0.11056 0.11609 0.12319 0.12897 0.13421 0.14084 0.14422 0.15076 0.15868 0.16530 0.16816 0.17173 0.18390 0.18715 0.19150 0.20278 0.21701 0.21950 0.22610 0.23055 0.23790 0.25565 0.25916 0.26704 0.28191 0.29100 0.29751 0.31171 0.32454 0.32995 0.34571 0.34974 0.35534 0.36274 0.37479 0.37803 0.38465 0.39497 0.40442 0.41413 0.42140 0.43575 0.45352 0.45428 0.46060 0.48031 0.49491 0.50730 0.51831 0.53027 0.53718 0.59913 0.61005 0.63042 0.64289 0.64754 0.66515 0.68654 0.70074 0.73432 0.75240 0.76900 0.76991 0.79575 0.80981 0.81969 0.82651 0.83988 0.84509 0.86370 0.87348 0.87994 0.89091 0.90327 0.92755 0.93655 0.95794 0.97159 0.97927 0.99348 0.99825 1.00834 1.02283 1.03634 1.06030 1.08620 1.09851 1.11027 1.11360 1.14827 1.16606 1.17463 1.18774 1.19389 1.20911 1.24829 1.27766 1.32143 1.34012 1.37016 1.42882 1.52310 1.64623 1.67781 1.69271 1.73942 1.80770 1.81319 22.35242 22.44947 22.46146 22.50447 22.54768 22.57520 22.60686 22.63943 22.65022 31.47503 31.49773 41.46893 41.47588 41.54022 41.54636 41.56844 41.57589 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 O O O O O O N N 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 -0.307889 -0.471887 -0.458933 -0.449202 -0.430491 -0.382648 -0.176952 -0.394588 -0.047512 -0.205359 -0.113873 -0.043079 -0.369376 -0.413446 -0.367047 0.323711 -0.149720 0.269268 0.228193 0.255931 0.276341 0.245679 0.273481 0.231957 0.238137 0.214886 0.195599 0.236551 0.333839 0.390065 0.369996 0.352850 0.345517 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 O O O O O O N N C C C C C C C C C -0.307889 -0.081823 -0.088936 -0.096353 -0.084974 -0.382648 -0.176952 -0.060750 0.221757 0.022834 0.142058 0.233262 0.149784 0.056648 0.043438 0.323711 0.086831 0.00000 -2.36617837e+00 -1.67651501e+00 4.69752148e-01 1.54484050e+02 -1.71299620e-01 1.31428075e+02 -2.24951817e+00 2.53398995e-01 9.55459222e+01 -0.0003 0.0002 0.0003 2.3554 8.4380 17.9457 27.1059 40.4446 60.1476 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 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 27.0078 40.3502 60.1168 75.6554 97.7908 142.7394 156.5607 181.8624 190.8469 218.5725 228.0574 245.8425 259.4202 284.9845 304.7691 310.7970 370.7658 396.2928 438.9220 450.5006 459.5379 501.3031 523.7607 553.0261 560.3813 574.5483 581.1698 644.2322 714.9593 721.0304 734.2025 790.1497 803.4380 837.2225 871.8169 887.9679 906.6375 914.1663 934.4221 980.2505 984.9971 1008.1819 1016.1739 1039.9634 1060.7488 1063.4276 1074.7396 1084.7942 1094.8081 1150.9481 1173.6224 1175.4721 1184.8798 1192.0272 1215.7334 1224.0288 1249.9502 1259.9879 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