Gaussian 09 GINC-KIMIK2154 CBGUSER 000000495 EM64L-G09RevD.01 15-Apr-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 250.1643999999999 0 1 AuxInfo=1/0/N:15,14,13,16,9,10,11,17,12,8,3,4,6,7,5,2,1/CRV:8.3,14.1/rA:34SOOOOOO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s4s10;s2s5s11;s1s9;s1;s14;s8s15;s6s7s16;s9;s10;s11;s12;s13;s13;s3;s4;s14;s14;s15;s15;s5;s16;s8;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22349.inp" -scrdir="/scratch/" chk=000000495.chk nprocshared=12 mem=21GB #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 000000495 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 32 16 16 16 16 16 16 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 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 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 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 13 14 9 12 10 24 11 25 12 30 17 34 17 16 32 33 10 13 18 11 19 12 20 21 22 23 15 26 27 16 28 29 17 31 1.813 1.8078 1.4389 1.4374 1.4218 0.9724 1.423 0.9725 1.423 0.9718 1.3583 0.9809 1.2248 1.4664 1.0195 1.0196 1.525 1.5179 1.0982 1.515 1.0949 1.5242 1.0948 1.0939 1.0957 1.096 1.5316 1.0955 1.0946 1.5353 1.0991 1.0987 1.5184 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 13 9 10 11 12 17 16 16 32 2 2 2 10 10 13 3 3 3 9 9 11 4 4 4 10 10 12 2 2 2 5 5 11 1 1 1 9 9 22 1 1 1 15 15 26 14 14 14 16 16 28 8 8 8 15 15 17 6 6 7 1 2 3 4 5 6 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 16 16 16 17 17 17 14 12 24 25 30 34 32 33 33 10 13 18 13 18 18 9 11 19 11 19 19 10 12 20 12 20 20 5 11 21 11 21 21 9 22 23 22 23 23 15 26 27 26 27 27 16 28 29 28 29 29 15 17 31 17 31 31 7 16 16 98.4305 109.1597 107.5544 107.4408 108.6666 111.8901 109.5182 109.5453 106.097 106.3321 109.3281 105.6334 115.5371 109.5408 109.9561 110.8594 109.7961 108.8278 101.8124 112.4721 112.9413 108.7772 109.745 109.0868 102.5895 113.72 112.7096 110.3268 106.7565 108.6743 109.1126 108.738 113.2146 110.5179 110.3323 109.2492 111.02 109.2561 106.36 113.1776 108.1762 109.299 108.4252 110.2622 107.3078 115.5321 107.181 108.9515 109.2497 109.4658 106.025 109.2261 106.5045 108.0086 111.1495 112.1728 109.5695 122.6236 112.3409 125.0234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 12 12 12 9 9 9 24 24 24 25 25 25 30 30 30 34 34 32 32 32 33 33 33 2 2 2 13 13 13 18 18 18 2 2 2 10 10 10 18 18 18 3 3 3 9 9 9 19 19 19 4 4 4 10 10 10 20 20 20 1 1 1 26 26 26 27 27 27 14 14 14 28 28 28 29 29 29 8 8 15 15 31 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 14 14 14 9 9 9 12 12 12 10 10 10 11 11 11 12 12 12 17 17 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 9 22 23 15 26 27 10 13 18 5 11 21 9 11 19 10 12 20 2 11 21 7 16 15 17 31 15 17 31 3 11 19 3 11 19 3 11 19 1 22 23 1 22 23 1 22 23 4 12 20 4 12 20 4 12 20 2 5 21 2 5 21 2 5 21 16 28 29 16 28 29 16 28 29 8 17 31 8 17 31 8 17 31 6 7 6 7 6 7 179.9988 -56.832 59.756 -179.8704 -59.7089 56.826 -15.2843 -140.6527 101.0707 110.4586 -7.9782 -130.41 -74.6131 173.6724 49.5876 65.557 177.065 -59.0009 -83.0959 33.889 157.8114 -0.3236 -179.1169 -59.5022 -179.6259 62.7505 -175.4784 64.398 -53.2257 -84.6511 32.09 153.2515 36.8312 153.5724 -85.2661 161.647 -81.6118 39.5497 -179.7789 57.452 -59.5403 60.3639 -62.4052 -179.3975 -64.2367 172.9943 56.002 -161.9147 81.8828 -40.1363 80.5752 -35.6273 -157.6464 -40.2595 -156.462 81.5189 -87.6326 153.14 31.9043 27.8721 -91.3554 147.4089 150.5751 31.3476 -89.8881 -61.1216 176.8648 62.5544 178.8589 56.8454 -57.465 61.6493 -60.3642 -174.6747 -178.0017 -60.7748 62.2827 -57.1011 60.1259 -176.8166 58.5925 175.8195 -61.123 -147.3327 33.9084 93.7938 -84.9651 -30.7466 150.4945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 204 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= 9870 NPrTT= 49235 LenC2= 8511 LenP2D= 26938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.87D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00252 0.00370 0.00397 0.00573 0.00755 0.00983 0.01144 0.01342 0.01510 0.01850 0.02218 0.02390 0.02785 0.03296 0.03466 0.03924 0.03982 0.04377 0.04904 0.05167 0.05231 0.05343 0.05479 0.05576 0.05726 0.05894 0.06012 0.06326 0.06531 0.06975 0.07094 0.08029 0.08599 0.08771 0.09187 0.09231 0.10390 0.11110 0.11373 0.12925 0.13189 0.14140 0.14578 0.15186 0.15832 0.16095 0.16366 0.16723 0.17161 0.17482 0.18174 0.19279 0.20007 0.20404 0.20640 0.22253 0.23019 0.24011 0.25138 0.25462 0.27764 0.27966 0.29292 0.30162 0.31211 0.31823 0.32562 0.33078 0.33730 0.33821 0.33973 0.34136 0.34142 0.34177 0.34239 0.34296 0.34346 0.34439 0.34882 0.36517 0.38145 0.38955 0.42142 0.43790 0.44263 0.44763 0.45285 0.48280 0.49502 0.51346 0.52806 0.53210 0.56741 0.68968 0.91696 RFO step: Lambda=-2.20397788D-07. 1 2 3 0.00145268 0.00000143 0.00000000 0.00000071 0.00000036 0.00000036 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 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 3.59630 3.59533 2.82297 2.80264 2.77718 1.88701 2.76908 1.87029 2.72427 1.89173 2.67533 1.88438 2.35838 2.77196 1.93593 1.93906 2.93865 2.89012 2.09224 2.92879 2.08900 2.92395 2.08846 2.07403 2.08353 2.07970 2.90504 2.08282 2.08695 2.94048 2.09572 2.08799 2.91200 2.08410 1.73304 1.90161 1.95240 1.90564 1.86727 1.91760 1.99973 1.98285 1.95463 1.84235 1.87363 1.87577 2.01712 1.90342 1.94362 1.96910 1.83909 1.93780 1.77694 1.95617 1.97667 1.93429 1.88377 1.96599 1.77150 1.94985 1.94821 1.96246 1.81982 1.87137 1.94267 1.86871 1.99965 1.91204 1.88883 1.90530 1.91771 1.92565 1.91387 1.92700 1.88546 1.87192 1.92480 1.95373 1.89886 2.01212 1.89283 1.93236 1.89815 1.85391 1.86926 1.91236 1.95473 1.90780 1.91176 1.88988 1.88606 2.11316 1.96657 2.20337 -2.73816 -0.64750 1.43464 2.74677 -1.43034 0.61383 -0.09304 -2.25391 1.93669 1.74219 -0.36457 -2.49164 -1.34679 3.01230 0.86587 1.40253 -2.95518 -0.79642 -1.23640 0.79813 2.99585 -0.01069 3.11791 -2.86497 1.29309 -0.79656 1.14079 -0.98434 -3.07399 -1.45416 0.50839 2.62617 0.61322 2.57577 -1.58963 2.81821 -1.50242 0.61536 3.11597 1.04309 -1.06921 1.06599 -1.00688 -3.11918 -1.11844 3.09187 0.97958 -2.94348 1.34256 -0.73556 1.28139 -0.71575 -2.79387 -0.82210 -2.81925 1.38582 -1.36100 2.80224 0.67902 0.67342 -1.44653 2.71343 2.75270 0.63276 -1.49047 -1.09200 3.05885 1.01277 3.10880 0.97646 -1.06962 0.99208 -1.14025 3.09685 3.08351 -1.04896 1.00402 -1.07020 1.08052 3.13350 0.93648 3.08719 -1.14301 -2.42317 0.70462 1.73454 -1.42085 -0.32084 2.80696 0.00000 -0.00002 0.00002 0.00005 0.00009 -0.00006 0.00001 -0.00001 -0.00009 -0.00002 -0.00005 0.00000 0.00000 0.00004 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00012 -0.00001 -0.00008 -0.00001 -0.00005 0.00000 0.00006 -0.00004 0.00000 0.00001 0.00002 -0.00002 -0.00005 0.00001 0.00002 -0.00002 0.00005 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00008 -0.00001 -0.00003 0.00005 -0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00005 0.00001 -0.00005 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00012 0.00011 0.00006 0.00011 0.00006 0.00005 0.00003 0.00002 -0.00005 0.00009 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-0.00046 -0.00050 -0.00036 -0.00014 -0.00058 -0.00171 -0.00216 -0.00138 -0.00212 -0.00257 -0.00179 -0.00064 -0.00042 -0.00039 -0.00069 -0.00046 -0.00044 -0.00060 -0.00038 -0.00035 -0.00055 -0.00061 -0.00065 -0.00051 -0.00056 -0.00061 -0.00068 -0.00073 -0.00078 0.00008 0.00011 0.00000 0.00012 0.00014 0.00004 -0.00005 -0.00002 -0.00012 0.00030 0.00023 0.00017 0.00012 0.00005 0.00000 0.00034 0.00026 0.00021 0.00145 0.00139 0.00171 0.00138 0.00132 0.00164 0.00137 0.00131 0.00163 -0.00001 0.00014 -0.00019 -0.00017 -0.00003 -0.00036 -0.00011 0.00004 -0.00029 -0.00024 -0.00070 -0.00058 -0.00104 -0.00071 -0.00117 3.59640 3.59533 2.82308 2.80280 2.77735 1.88693 2.76913 1.87029 2.72409 1.89176 2.67516 1.88439 2.35842 2.77189 1.93599 1.93909 2.93865 2.89012 2.09219 2.92879 2.08897 2.92388 2.08845 2.07402 2.08352 2.07970 2.90505 2.08283 2.08691 2.94023 2.09578 2.08795 2.91234 2.08417 1.73258 1.90157 1.95200 1.90559 1.86706 1.91763 2.00019 1.98282 1.95463 1.84238 1.87364 1.87565 2.01699 1.90360 1.94365 1.96896 1.83929 1.93763 1.77703 1.95629 1.97660 1.93411 1.88379 1.96595 1.77155 1.95001 1.94821 1.96259 1.81977 1.87123 1.94256 1.86872 1.99981 1.91215 1.88883 1.90513 1.91769 1.92571 1.91389 1.92730 1.88540 1.87177 1.92472 1.95359 1.89898 2.01238 1.89250 1.93223 1.89824 1.85404 1.86922 1.91252 1.95458 1.90777 1.91211 1.89009 1.88552 2.11330 1.96656 2.20324 -2.73931 -0.64861 1.43346 2.74693 -1.43014 0.61407 -0.09253 -2.25327 1.93736 1.74172 -0.36496 -2.49211 -1.34613 3.01281 0.86644 1.40264 -2.95509 -0.79634 -1.23686 0.79762 2.99548 -0.01084 3.11732 -2.86667 1.29093 -0.79794 1.13867 -0.98691 -3.07578 -1.45480 0.50797 2.62578 0.61253 2.57530 -1.59007 2.81761 -1.50280 0.61501 3.11541 1.04248 -1.06986 1.06548 -1.00745 -3.11979 -1.11911 3.09114 0.97880 -2.94340 1.34266 -0.73555 1.28151 -0.71561 -2.79383 -0.82215 -2.81927 1.38570 -1.36070 2.80247 0.67919 0.67354 -1.44648 2.71343 2.75304 0.63303 -1.49026 -1.09055 3.06024 1.01447 3.11018 0.97778 -1.06798 0.99345 -1.13894 3.09848 3.08350 -1.04882 1.00383 -1.07037 1.08049 3.13314 0.93637 3.08723 -1.14330 -2.42341 0.70392 1.73396 -1.42190 -0.32155 2.80578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000025 0.005716 0.001453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.634934e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 13 14 9 12 10 24 11 25 12 30 17 34 17 16 32 33 10 13 18 11 19 12 20 21 22 23 15 26 27 16 28 29 17 31 1.9031 1.9026 1.4939 1.4831 1.4696 0.9986 1.4653 0.9897 1.4416 1.0011 1.4157 0.9972 1.248 1.4669 1.0245 1.0261 1.5551 1.5294 1.1072 1.5498 1.1055 1.5473 1.1052 1.0975 1.1026 1.1005 1.5373 1.1022 1.1044 1.556 1.109 1.1049 1.541 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 13 9 10 11 12 17 16 16 32 2 2 2 10 10 13 3 3 3 9 9 11 4 4 4 10 10 12 2 2 2 5 5 11 1 1 1 9 9 22 1 1 1 15 15 26 14 14 14 16 16 28 8 8 8 15 15 17 6 6 7 1 2 3 4 5 6 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 16 16 16 17 17 17 14 12 24 25 30 34 32 33 33 10 13 18 13 18 18 9 11 19 11 19 19 10 12 20 12 20 20 5 11 21 11 21 21 9 22 23 22 23 23 15 26 27 26 27 27 16 28 29 28 29 29 15 17 31 17 31 31 7 16 16 99.2957 108.9542 111.8642 109.1848 106.9867 109.8704 114.576 113.6088 111.9918 105.5591 107.351 107.4738 115.5723 109.0577 111.3614 112.8209 105.3718 111.0278 101.8111 112.0804 113.255 110.8267 107.9322 112.6427 101.4995 111.7183 111.624 112.4408 104.2681 107.2219 111.3066 107.0691 114.5714 109.5519 108.222 109.1656 109.8767 110.3318 109.6567 110.409 108.0288 107.253 110.2829 111.9406 108.7965 115.2858 108.451 110.7158 108.7558 106.2215 107.1005 109.5704 111.9975 109.3087 109.5357 108.2823 108.0632 121.0751 112.6762 126.244 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 14 14 14 13 13 13 12 12 12 9 9 9 24 24 24 25 25 25 30 30 30 34 34 32 32 32 33 33 33 2 2 2 13 13 13 18 18 18 2 2 2 10 10 10 18 18 18 3 3 3 9 9 9 19 19 19 4 4 4 10 10 10 20 20 20 1 1 1 26 26 26 27 27 27 14 14 14 28 28 28 29 29 29 8 8 15 15 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 13 13 13 14 14 14 9 9 9 12 12 12 10 10 10 11 11 11 12 12 12 17 17 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 9 22 23 15 26 27 10 13 18 5 11 21 9 11 19 10 12 20 2 11 21 7 16 15 17 31 15 17 31 3 11 19 3 11 19 3 11 19 1 22 23 1 22 23 1 22 23 4 12 20 4 12 20 4 12 20 2 5 21 2 5 21 2 5 21 16 28 29 16 28 29 16 28 29 8 17 31 8 17 31 8 17 31 6 7 6 7 6 -156.8849 -37.0988 82.1987 157.3785 -81.9527 35.1696 -5.3308 -129.1397 110.964 99.8203 -20.8881 -142.7604 -77.1654 172.5923 49.6107 80.3592 -169.3193 -45.6315 -70.8408 45.7294 171.6493 -0.6126 178.6428 -164.1506 74.0885 -45.6394 65.3624 -56.3985 -176.1264 -83.3173 29.1285 150.4687 35.135 147.5807 -91.0791 161.4717 -86.0826 35.2576 178.5317 59.7647 -61.261 61.0769 -57.6901 -178.7158 -64.0816 177.1513 56.1257 -168.649 76.9228 -42.1443 73.4185 -41.0097 -160.0768 -47.103 -161.5312 79.4017 -77.9795 160.5568 38.9049 38.5839 -82.8798 155.4682 157.7183 36.2546 -85.3974 -62.5672 175.259 58.0273 178.1209 55.9471 -61.2846 56.8421 -65.3316 177.4366 176.6721 -60.1011 57.5263 -61.3177 61.909 179.5364 53.6562 176.883 -65.4896 -138.8374 40.372 99.3819 -81.4088 -18.3825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.1643999999999 AuxInfo=1/0/N:15,14,13,16,9,10,11,17,12,8,3,4,6,7,5,2,1/CRV:8.3,14.1/rA:34SOOOOOO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s4s10;s2s5s11;s1s9;s1;s14;s8s15;s6s7s16;s9;s10;s11;s12;s13;s13;s3;s4;s14;s14;s15;s15;s5;s16;s8;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.031376 0.000000 3.398955 3.043531 0.000000 5.165244 3.064102 3.613273 0.000000 5.597123 2.347741 3.017990 3.594343 0.000000 3.599224 6.460407 4.277972 7.518870 6.934158 0.000000 5.041967 8.275646 6.458760 9.612511 8.933969 2.266900 0.000000 4.632803 8.579265 7.025511 9.419377 9.744415 3.540845 2.756897 0.000000 2.742225 1.438877 2.427140 2.933676 3.267190 5.462011 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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|34 H 1S|2S 0.74099 1.22744 0.97653 1.00931 1.06205 0.86451 1.78924 1.81202 1.79658 0.21214 0.20897 0.21134 0.58516 0.87152 0.67547 0.30693 0.93796 0.52589 1.13234 0.85932 0.94740 0.89100 1.03212 1.24188 1.16539 0.21271 0.35757 0.37091 1.13222 0.85958 0.93555 0.90435 1.03667 1.12251 1.32338 0.24527 0.38337 0.50337 1.13229 0.85949 0.94313 0.90771 1.27186 1.18702 1.00728 0.48344 0.41119 0.21148 1.13229 0.85949 0.94652 0.87917 1.20092 1.02699 1.24137 0.39720 0.24824 0.47053 1.13229 0.85942 0.95152 0.86697 1.16648 1.06733 1.24356 0.37482 0.26381 0.47729 1.13251 0.85916 0.97908 0.83332 1.12690 1.23482 1.02880 0.28726 0.38792 0.31347 1.15942 0.83091 0.84607 0.82556 1.01191 0.94985 1.09390 0.29295 0.14098 0.38450 1.17437 0.81398 0.74347 0.52592 0.80441 0.95527 0.82462 -0.00531 0.09952 0.04417 1.17436 0.81401 0.74700 0.55190 0.88337 0.78053 0.92999 0.10490 0.05707 0.22871 1.17434 0.81397 0.74661 0.56885 0.86943 0.86405 0.86604 0.05322 0.19257 0.10333 1.17450 0.81405 0.76721 0.49089 0.92137 0.75654 0.83529 0.19494 0.05864 0.08363 1.17422 0.81412 0.71672 0.77702 0.83896 0.96821 0.89009 0.06488 0.37344 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0 0 0 0 0 0 0 0 0 0 250.1643999999999 AuxInfo=1/0/N:15,14,13,16,9,10,11,17,12,8,3,4,6,7,5,2,1/CRV:8.3,14.1/rA:34SOOOOOO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s4s10;s2s5s11;s1s9;s1;s14;s8s15;s6s7s16;s9;s10;s11;s12;s13;s13;s3;s4;s14;s14;s15;s15;s5;s16;s8;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.145247 0.000000 3.492440 3.135548 0.000000 5.360476 2.960289 3.707154 0.000000 5.484945 2.431079 2.798155 3.693339 0.000000 3.712552 5.489537 2.801396 6.421919 5.093725 0.000000 5.094150 7.528794 5.099801 8.714955 7.150897 2.320713 0.000000 4.597609 8.171881 5.848875 8.806226 8.464953 3.630531 2.962432 0.000000 2.812263 1.493851 2.520072 2.951405 3.279818 4.653711 6.696769 6.919562 0.000000 3.286638 2.428177 1.469618 2.482768 3.044599 4.007692 6.265116 6.497492 1.555065 0.000000 4.775392 2.392654 2.401948 1.465333 2.468476 5.193451 7.497810 7.949416 2.409748 1.549848 0.000000 5.070272 1.483092 2.896144 2.436688 1.441620 5.556944 7.739998 8.580369 2.422893 2.398389 1.547285 0.000000 1.903078 2.435839 2.905002 4.472875 3.961376 4.095469 5.793283 6.119932 1.529387 2.609680 3.761821 3.549159 0.000000 1.902564 5.284917 4.315466 6.967760 6.199979 3.336521 3.889973 3.871660 4.241501 4.667694 6.126991 6.178093 2.900201 0.000000 2.832463 6.589218 5.053492 7.887841 7.305242 3.358323 3.249277 2.470224 5.418167 5.528258 7.047868 7.332562 4.259029 1.537283 0.000000 3.325333 6.749387 4.542940 7.601327 7.083642 2.461899 2.491200 1.466856 5.545939 5.212157 6.683497 7.199344 4.699217 2.613033 1.556034 0.000000 3.979350 6.579133 4.113014 7.614846 6.418396 1.415723 1.248001 2.493905 5.621440 5.159374 6.472695 6.831714 4.800206 3.077399 2.529710 1.540965 0.000000 3.043915 2.109661 3.435285 2.837016 4.188723 5.500339 7.496793 7.342342 1.107166 2.183666 2.858234 3.077300 2.190524 4.729632 5.845932 6.052170 6.362204 0.000000 3.212149 3.362859 2.132526 2.701880 4.110264 4.180051 6.372519 6.124398 2.220957 1.105450 2.230905 3.393773 3.150672 4.781273 5.411727 4.980391 5.185750 2.415072 0.000000 5.477066 3.352184 2.533682 2.148374 2.603137 5.184786 7.490517 8.088896 3.390402 2.211578 1.105168 2.208124 4.599118 6.691882 7.472275 6.898270 6.534822 3.911861 2.727526 0.000000 6.031714 2.089974 3.972687 2.607746 2.052238 6.642436 8.814476 9.669210 3.272990 3.377769 2.238519 1.097530 4.445025 7.181904 8.383082 8.288863 7.924338 3.699052 4.275172 2.774861 0.000000 2.479834 2.672194 2.592064 4.911017 3.510181 3.490674 5.139880 5.983912 2.168243 2.849759 3.911622 3.520162 1.102555 2.830950 4.181155 4.519114 4.279481 3.098163 3.574042 4.569329 4.478538 0.000000 2.491595 2.690690 3.957659 5.038470 4.540684 5.055026 6.543037 6.842996 2.172515 3.549505 4.510016 4.053856 1.100530 3.269512 4.741486 5.455531 5.627498 2.510270 4.082819 5.438693 4.775605 1.800868 0.000000 2.923087 3.766331 0.998561 4.489516 3.669641 1.948010 4.227237 4.865297 2.880858 2.061533 3.303296 3.796263 2.817650 3.531001 4.113435 3.546320 3.170221 3.735579 2.386123 3.468099 4.888877 2.473658 3.906430 0.000000 5.657007 3.859223 4.005244 0.989716 4.418235 6.583272 8.873050 8.750675 3.592381 2.828735 2.019877 3.299165 5.065407 7.320843 8.081589 7.654876 7.744857 3.398416 2.691168 2.343407 3.518227 5.525033 5.717841 4.711779 0.000000 2.476399 5.643285 5.201974 7.570166 6.791060 4.386002 4.709590 4.649090 4.711632 5.416391 6.820096 6.713247 3.253089 1.102179 2.180082 3.554277 4.057070 5.089897 5.576857 7.486007 7.644736 3.291347 3.249163 4.507422 7.995524 0.000000 2.466927 4.962286 3.860363 6.850894 5.521496 2.785115 3.431943 4.237098 4.140194 4.483686 5.832211 5.726425 2.800027 1.104367 2.202625 2.878922 2.746668 4.853264 4.811261 6.311701 6.740407 2.313636 3.265412 3.128170 7.273154 1.794106 0.000000 3.812677 7.360514 5.849963 8.860511 7.946196 3.843461 3.053231 2.720081 6.303035 6.460295 7.944850 8.110204 5.032984 2.161547 1.109006 2.181938 2.769537 6.795642 6.432406 8.337799 9.156849 4.805606 5.412938 4.911159 9.095670 2.472248 2.559439 0.000000 3.002062 7.064231 5.703548 8.171059 8.030352 4.263679 4.202863 2.617013 5.782230 5.951789 7.499560 7.888971 4.700605 2.187637 1.104915 2.145378 3.460615 6.013815 5.670777 7.987132 8.912392 4.855741 5.091121 4.791564 8.300477 2.539144 3.116386 1.780832 0.000000 4.880324 2.687976 1.975295 3.925995 1.001059 4.104200 6.174754 7.525539 3.093359 2.633951 2.518099 1.980812 3.563950 5.472833 6.474534 6.163168 5.443273 4.115485 3.663510 2.565613 2.869340 2.977705 4.314961 2.777844 4.526602 6.161262 4.760555 7.102913 7.241790 0.000000 2.838790 6.185861 3.934889 6.710382 6.624155 2.470811 3.312779 2.106608 4.887106 4.418751 5.894950 6.580939 4.286119 2.830583 2.171223 1.102859 2.155172 5.303641 4.034107 6.119451 7.655709 4.275726 5.138092 2.985215 6.689178 3.839822 3.173398 3.082178 2.487444 5.739578 0.000000 5.145914 8.510263 5.955158 8.832894 8.652588 3.818692 3.337539 1.024451 7.248376 6.619546 7.996258 8.770352 6.633103 4.679498 3.387273 2.109770 2.877675 7.660832 6.155228 8.019879 9.852311 6.501748 7.449273 5.019143 8.674435 5.539842 4.975961 3.720379 3.502510 7.701411 2.385804 0.000000 5.276836 8.819824 6.530352 9.658906 9.026870 4.067868 2.762749 1.026108 7.638118 7.286691 8.730744 9.252051 6.710572 4.219001 2.763974 2.100038 2.732317 8.120781 7.006616 8.859324 10.346526 6.470561 7.368488 5.537797 9.653053 4.873519 4.494366 2.583379 3.008645 8.072535 2.991446 1.699909 0.000000 4.549066 5.732391 3.057775 6.755081 4.927017 0.997169 2.402428 4.377009 5.126564 4.441409 5.415574 5.635203 4.622263 4.064179 4.168731 3.329224 1.989545 6.072486 4.775095 5.276645 6.680293 3.840086 5.550766 2.444545 6.961582 5.040435 3.311435 4.483288 5.144413 3.933736 3.448324 4.514777 4.667724 0.000000 0.7614341 0.2071834 0.1898038 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= 203 203 203 203 203 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 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= 9870 NPrTT= 49235 LenC2= 8735 LenP2D= 27696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.30D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1255.74794699349 -1255.70976801114 0.038178982347 -1256.03081396196 -0.321045950819 -1255.72679608545 0.304017876508 -1256.09966653091 -0.372870445456 -1256.14308640623 -0.043419875320 -1256.14520774441 -0.002121338183 -1256.14535184347 -0.000144099054 -1256.14535827857 -0.000006435106 -1256.14545977774 -0.000101499171 -1256.14546002581 -0.000000248067 -1256.14546001545 0.000000010361 -1256.14546014490 -0.000000129454 -1256.14546017309 -0.000000028182 -1256.14546017391 -0.000000000819 -1256.14546017392 -0.000000000013 -1256.14546017392 -0.000000000001 -1256.14546017 17 1.252617002048e+03 -5.860628918134e+03 1.900725023897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259883289. IVT= 157266 IEndB= 157266 NGot= 2818572288 MDV= 2563520692 LenX= 2563520692 LenY= 2563475307 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.84236651e-01 1.74487907e-01 1.77203305e+00 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 8 8 8 8 8 8 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 1 0.000186051 0.003850715 0.039886017 0.005168406 0.008285655 -0.020582162 0.008171731 -0.030828823 -0.006794829 0.017298938 0.023726191 0.000779610 0.022103778 -0.004942852 -0.014428373 0.032688446 -0.004876010 0.012133955 -0.027490204 -0.016073690 -0.018666966 -0.008990700 0.007514449 0.004648060 -0.012198920 0.022394550 0.006129335 -0.008909428 0.007267486 0.006428153 0.000271953 -0.008947874 0.004552262 0.013427871 -0.008593734 0.000780809 0.014650186 -0.000381096 -0.019886281 -0.018297213 0.000162536 -0.016303484 0.006396720 0.001554714 -0.004144255 -0.006664137 -0.000825905 0.004422169 0.000655592 0.020589813 0.004583268 -0.003895844 0.006543183 0.007027197 -0.000026626 0.006982407 0.008348105 -0.001429068 -0.010342461 -0.002961819 0.003814213 -0.000749140 -0.002704873 0.001171000 -0.006586931 -0.000535554 0.001779355 0.005130631 -0.002577982 -0.020682830 -0.001502548 -0.001264558 -0.001582672 0.002113593 0.016666548 0.001073122 0.004684226 -0.004572272 0.000547591 -0.006595538 -0.002910889 -0.005642491 -0.002429938 -0.001098460 -0.000466657 0.004358515 0.005346559 -0.017689218 -0.011303229 0.002306985 0.018703681 -0.002240551 -0.000145261 -0.002594046 0.012530820 -0.000868982 -0.008962184 -0.009687997 0.002627108 -0.002586394 -0.010781167 -0.006219138 0.039886017 0.011369965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1256.18551396820 -1256.18562541723 -0.000111449027 -1256.18562319251 0.000002224717 -1256.18562694042 -0.000003747906 -1256.18568010091 -0.000053160491 -1256.18567907109 0.000001029820 -1256.18568065522 -0.000001584136 -1256.18568072558 -0.000000070353 -1256.18568075898 -0.000000033402 -1256.18568075924 -0.000000000265 -1256.18568075929 -0.000000000041 -1256.18568075929 -0.000000000004 -1256.18568076 12 1.251248983161e+03 -5.899455421260e+03 1.921207066511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259883289. IVT= 157266 IEndB= 157266 NGot= 2818572288 MDV= 2563520692 LenX= 2563520692 LenY= 2563475307 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.087840 -18.841953 -18.793905 -18.777304 -18.776938 -18.760405 -18.748510 -14.000403 -10.058368 -9.989011 -9.970078 -9.969980 -9.964958 -9.960075 -9.943536 -9.933002 -9.927121 -7.688675 -5.712005 -5.707438 -5.697599 -1.041401 -0.971948 -0.963511 -0.940235 -0.935777 -0.901160 -0.836630 -0.754708 -0.722455 -0.703715 -0.674144 -0.642384 -0.605769 -0.571838 -0.550314 -0.540502 -0.528936 -0.494611 -0.487112 -0.478446 -0.459077 -0.453451 -0.446711 -0.434855 -0.434702 -0.423938 -0.417488 -0.399595 -0.398150 -0.381528 -0.376219 -0.366902 -0.356957 -0.347641 -0.343074 -0.332606 -0.326059 -0.314957 -0.305490 -0.303681 -0.291570 -0.283949 -0.269812 -0.261676 -0.244114 -0.239966 -0.223249 -0.208371 -0.207764 -0.201430 -0.079894 -0.011546 -0.001358 0.001574 0.019119 0.047819 0.053847 0.076904 0.089497 0.094379 0.099800 0.100774 0.110207 0.113155 0.121455 0.125044 0.129145 0.134851 0.139226 0.141974 0.144460 0.154687 0.165908 0.173177 0.175170 0.179910 0.185030 0.193995 0.201597 0.205500 0.214804 0.219577 0.238495 0.253034 0.259056 0.278808 0.284222 0.297369 0.298597 0.316697 0.318890 0.335663 0.342276 0.348660 0.353469 0.360543 0.368064 0.373828 0.380498 0.390032 0.402638 0.404843 0.421475 0.427817 0.439715 0.441276 0.456485 0.462665 0.481729 0.491766 0.502356 0.514310 0.527941 0.544256 0.568817 0.585048 0.621170 0.634306 0.648303 0.659627 0.670715 0.682869 0.699368 0.738083 0.752657 0.764041 0.771459 0.779644 0.792097 0.813592 0.816561 0.845951 0.850567 0.875788 0.891742 0.897159 0.907841 0.919201 0.925483 0.947505 0.965717 0.971105 0.988407 0.998163 1.016740 1.025377 1.040988 1.047518 1.060625 1.076267 1.108871 1.113226 1.124675 1.131036 1.143796 1.193235 1.221283 1.226719 1.236098 1.261354 1.298617 1.326387 1.378002 1.428559 1.604878 1.677179 1.694123 1.737420 1.754063 1.836613 5.148407 5.200881 5.285980 7.430393 22.362183 22.416909 22.502801 22.519999 22.559134 22.590090 22.612729 22.627732 22.641125 31.458682 41.428315 41.494314 41.508192 41.520153 41.534070 41.569502 191.670541 121.096284 29.116257 29.116958 29.118049 29.118336 29.116970 29.117419 22.049098 15.957149 15.960914 15.958969 15.958876 15.957812 15.958674 15.957662 15.956313 15.957229 18.392993 17.453077 17.460418 17.473135 2.514555 2.236685 2.843510 2.590741 2.597175 2.646196 1.767866 1.631225 1.654898 1.832023 1.782176 1.792916 1.683997 1.889519 1.678980 1.590736 1.684290 1.315041 1.574342 1.306223 1.726593 1.569638 1.475149 1.967095 1.525359 1.280219 1.534295 1.632355 1.530719 1.564511 1.793126 1.581211 1.509913 1.477447 1.522085 1.501024 1.535020 1.958899 2.309362 2.244527 2.275151 1.763868 2.183150 2.380815 2.260573 2.266225 2.327542 1.900695 2.163667 1.998574 2.306304 1.806467 1.791486 2.291924 1.656093 1.322689 1.592791 1.680470 1.375078 1.732644 2.017477 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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 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 1 S 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0.56463 0.81841 0.69600 0.34845 0.88202 0.64091 1.13247 0.85924 0.95370 0.90829 1.12233 1.09503 1.17280 0.32362 0.27292 0.39502 1.13226 0.85958 0.93039 0.92853 1.02638 1.11815 1.31545 0.26282 0.41994 0.53001 1.13236 0.85945 0.94547 0.92274 1.20723 1.21281 1.01537 0.46536 0.44374 0.23189 1.13235 0.85944 0.94754 0.89478 1.06927 1.10581 1.26998 0.27362 0.36562 0.50173 1.13235 0.85941 0.94792 0.89651 1.10101 1.09547 1.25134 0.34771 0.33293 0.50044 1.13255 0.85913 0.98007 0.84415 1.17078 1.17325 1.02894 0.34472 0.34248 0.33654 1.15929 0.83117 0.83210 0.77719 0.91164 1.21702 0.95334 0.16329 0.54479 0.17144 1.17447 0.81401 0.74400 0.54914 0.79371 0.91798 0.82833 0.02714 0.09241 0.04573 1.17448 0.81403 0.74601 0.56648 0.82771 0.79265 0.91751 0.08249 0.08416 0.19735 1.17445 0.81399 0.74511 0.58547 0.80982 0.86192 0.87920 0.03935 0.16010 0.13301 1.17460 0.81403 0.76748 0.51348 0.94566 0.69998 0.82595 0.22062 0.05434 0.08869 1.17436 0.81413 0.72116 0.77461 0.81659 0.93621 0.88383 0.10088 0.29539 0.17122 1.17435 0.81421 0.71614 0.77832 0.82135 0.93734 0.87392 0.09625 0.26751 0.16056 1.17431 0.81419 0.72561 0.62849 0.87687 0.89658 0.88324 0.12633 0.16662 0.11517 1.17435 0.81414 0.73319 0.57361 0.86532 0.84213 0.89152 0.06740 0.06314 0.13697 1.17478 0.81381 0.81615 0.27077 0.76466 0.89483 0.73404 0.08219 0.11272 0.16236 0.51373 0.24645 0.51521 0.22698 0.51197 0.21829 0.51661 0.21903 0.50707 0.22724 0.51054 0.19632 0.46071 0.12265 0.48851 0.16516 0.51118 0.21319 0.51110 0.23170 0.50965 0.26436 0.50771 0.22967 0.46911 0.16458 0.51072 0.22319 0.50037 0.21850 0.49742 0.21774 0.46699 0.14180 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 S O O O O O O 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 H 0.110667 -0.235418 -0.523510 -0.436416 -0.420128 -0.465086 -0.212604 -0.561273 0.013097 -0.202871 -0.202412 -0.104822 -0.688360 -0.639932 -0.407413 -0.161770 0.173697 0.239818 0.257805 0.269739 0.264362 0.265688 0.293136 0.416648 0.346323 0.275635 0.257196 0.225992 0.262619 0.366311 0.266098 0.281127 0.284839 0.391218 0.00000 -1.65313338e+00 4.26937468e-02 1.27803761e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2018 0.1085 3.2484 5.3122 -123.5925 -115.5451 -101.0786 0.7682 11.2017 -6.8756 -10.1871 -2.1397 12.3268 0.7682 11.2017 -6.8756 -64.0766 -65.9484 29.7435 0.9424 -3.2463 55.0154 3.2856 -12.7514 -3.6438 12.8173 -5655.0853 -1204.5967 -579.0005 17.3962 15.3077 149.6975 29.8241 94.0232 38.3864 -1280.3136 -939.9956 -314.9431 -116.0391 36.4875 68.2251 0 -1256.1856808 5.204E-9 4.006E-5 -7.5738699,-1.5907968,9.1646667,0.5711738,8.3281769,-5.1118333 C01 [X(C9H17N1O6S1)] -1.6531334 0.0426937 1.2780376 @ -0.000016614 0.000004217 0.000012944 0.000027353 0.000041604 -0.000029647 -0.000157184 -0.000062348 -0.000011480 0.000001511 0.000030541 0.000002380 0.000036555 0.000033593 0.000029333 -0.000039793 0.000036072 0.000027493 -0.000022957 0.000010788 0.000041130 0.000008037 -0.000060817 0.000052701 -0.000037583 0.000011147 0.000004158 0.000067386 0.000098230 0.000019990 -0.000020141 -0.000020963 -0.000031675 -0.000028329 -0.000112099 0.000017198 0.000001448 -0.000041527 -0.000025166 0.000014400 0.000013029 -0.000047882 0.000016116 -0.000050324 0.000061295 -0.000000524 0.000147208 -0.000118907 0.000073905 -0.000090578 0.000033117 -0.000001991 -0.000009177 -0.000035784 0.000003191 -0.000006752 -0.000011515 0.000010866 0.000016364 0.000007848 -0.000007697 -0.000007544 -0.000014063 -0.000002678 -0.000012821 -0.000005372 -0.000012433 -0.000015047 -0.000014449 0.000073718 0.000029168 0.000013220 0.000003953 0.000018931 -0.000016687 -0.000005123 -0.000015302 -0.000011091 -0.000011738 -0.000007047 0.000016344 -0.000004465 0.000001362 -0.000024710 0.000001980 -0.000006691 -0.000031781 0.000026253 0.000007443 0.000040748 0.000025551 -0.000020920 0.000004274 -0.000021696 0.000020206 0.000037102 0.000000758 0.000022198 -0.000022908 -0.000002033 -0.000002147 0.000031842 250.1643999999999 AuxInfo=1/0/N:15,14,13,16,9,10,11,17,12,8,3,4,6,7,5,2,1/CRV:8.3,14.1/rA:34SOOOOOO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s4s10;s2s5s11;s1s9;s1;s14;s8s15;s6s7s16;s9;s10;s11;s12;s13;s13;s3;s4;s14;s14;s15;s15;s5;s16;s8;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000000495 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H17NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.1643999999999 0 1 AuxInfo=1/0/N:15,14,13,16,9,10,11,17,12,8,3,4,6,7,5,2,1/CRV:8.3,14.1/rA:34SOOOOOO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s4s10;s2s5s11;s1s9;s1;s14;s8s15;s6s7s16;s9;s10;s11;s12;s13;s13;s3;s4;s14;s14;s15;s15;s5;s16;s8;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29707.inp" -scrdir="/scratch/" chk=000000495-Freq.chk nprocshared=8 mem=21GB #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 000000495 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 32 16 16 16 16 16 16 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 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 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 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| 0.000458 0.000121 0.101482 0.029683 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.058300e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1470.8137051860 212 488 212 71 71 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 0 250.1643999999999 AuxInfo=1/0/N:15,14,13,16,9,10,11,17,12,8,3,4,6,7,5,2,1/CRV:8.3,14.1/rA:34SOOOOOO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s4s10;s2s5s11;s1s9;s1;s14;s8s15;s6s7s16;s9;s10;s11;s12;s13;s13;s3;s4;s14;s14;s15;s15;s5;s16;s8;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.145246 0.000000 3.492439 3.135548 0.000000 5.360476 2.960289 3.707154 0.000000 5.484944 2.431079 2.798155 3.693338 0.000000 3.712553 5.489537 2.801395 6.421918 5.093724 0.000000 5.094151 7.528794 5.099801 8.714956 7.150897 2.320714 0.000000 4.597609 8.171881 5.848875 8.806226 8.464953 3.630531 2.962431 0.000000 2.812263 1.493851 2.520071 2.951404 3.279818 4.653711 6.696770 6.919562 0.000000 3.286638 2.428176 1.469618 2.482768 3.044598 4.007692 6.265116 6.497492 1.555064 0.000000 4.775392 2.392653 2.401948 1.465332 2.468476 5.193450 7.497810 7.949416 2.409748 1.549848 0.000000 5.070273 1.483092 2.896145 2.436688 1.441620 5.556944 7.739998 8.580370 2.422893 2.398389 1.547286 0.000000 1.903078 2.435839 2.905002 4.472875 3.961376 4.095469 5.793284 6.119932 1.529387 2.609680 3.761821 3.549159 0.000000 1.902564 5.284916 4.315465 6.967760 6.199978 3.336520 3.889973 3.871660 4.241501 4.667693 6.126990 6.178093 2.900200 0.000000 2.832464 6.589218 5.053492 7.887841 7.305242 3.358323 3.249277 2.470223 5.418168 5.528258 7.047868 7.332562 4.259029 1.537284 0.000000 3.325334 6.749387 4.542940 7.601327 7.083642 2.461899 2.491200 1.466856 5.545940 5.212158 6.683497 7.199344 4.699217 2.613033 1.556034 0.000000 3.979350 6.579132 4.113013 7.614846 6.418395 1.415723 1.248001 2.493905 5.621440 5.159374 6.472695 6.831714 4.800206 3.077399 2.529710 1.540966 0.000000 3.043915 2.109660 3.435285 2.837016 4.188722 5.500338 7.496794 7.342342 1.107165 2.183665 2.858234 3.077299 2.190524 4.729631 5.845932 6.052170 6.362203 0.000000 3.212150 3.362859 2.132526 2.701880 4.110264 4.180051 6.372520 6.124398 2.220957 1.105450 2.230905 3.393774 3.150672 4.781273 5.411728 4.980391 5.185750 2.415072 0.000000 5.477066 3.352183 2.533682 2.148374 2.603137 5.184786 7.490518 8.088896 3.390402 2.211579 1.105168 2.208124 4.599118 6.691882 7.472275 6.898271 6.534822 3.911861 2.727526 0.000000 6.031713 2.089974 3.972687 2.607745 2.052238 6.642435 8.814476 9.669209 3.272990 3.377768 2.238520 1.097529 4.445024 7.181903 8.383081 8.288863 7.924337 3.699051 4.275171 2.774860 0.000000 2.479834 2.672193 2.592064 4.911017 3.510181 3.490674 5.139880 5.983913 2.168244 2.849759 3.911622 3.520162 1.102555 2.830950 4.181156 4.519114 4.279481 3.098162 3.574042 4.569329 4.478537 0.000000 2.491595 2.690690 3.957659 5.038470 4.540684 5.055026 6.543037 6.842995 2.172515 3.549504 4.510016 4.053857 1.100529 3.269511 4.741486 5.455532 5.627498 2.510269 4.082819 5.438693 4.775604 1.800868 0.000000 2.923087 3.766331 0.998561 4.489516 3.669640 1.948009 4.227238 4.865297 2.880858 2.061533 3.303296 3.796263 2.817650 3.531001 4.113435 3.546321 3.170221 3.735579 2.386124 3.468099 4.888876 2.473659 3.906430 0.000000 5.657007 3.859223 4.005244 0.989717 4.418235 6.583272 8.873051 8.750675 3.592381 2.828735 2.019877 3.299165 5.065407 7.320842 8.081589 7.654877 7.744857 3.398416 2.691167 2.343408 3.518227 5.525033 5.717841 4.711779 0.000000 2.476399 5.643285 5.201974 7.570166 6.791060 4.386002 4.709590 4.649089 4.711632 5.416391 6.820096 6.713248 3.253089 1.102179 2.180083 3.554277 4.057070 5.089896 5.576857 7.486007 7.644736 3.291347 3.249164 4.507422 7.995524 0.000000 2.466928 4.962285 3.860363 6.850894 5.521496 2.785115 3.431943 4.237098 4.140195 4.483686 5.832211 5.726425 2.800027 1.104366 2.202625 2.878922 2.746668 4.853264 4.811262 6.311701 6.740406 2.313637 3.265413 3.128171 7.273155 1.794106 0.000000 3.812678 7.360514 5.849963 8.860511 7.946196 3.843461 3.053231 2.720081 6.303035 6.460295 7.944849 8.110205 5.032984 2.161548 1.109007 2.181938 2.769537 6.795642 6.432407 8.337800 9.156848 4.805607 5.412938 4.911160 9.095670 2.472248 2.559439 0.000000 3.002062 7.064231 5.703548 8.171059 8.030352 4.263679 4.202864 2.617013 5.782231 5.951789 7.499560 7.888971 4.700605 2.187638 1.104916 2.145378 3.460616 6.013814 5.670777 7.987132 8.912392 4.855741 5.091121 4.791564 8.300477 2.539144 3.116387 1.780833 0.000000 4.880324 2.687975 1.975296 3.925994 1.001059 4.104200 6.174754 7.525539 3.093359 2.633950 2.518099 1.980812 3.563949 5.472832 6.474534 6.163168 5.443273 4.115484 3.663510 2.565612 2.869339 2.977705 4.314961 2.777844 4.526602 6.161262 4.760555 7.102913 7.241790 0.000000 2.838790 6.185861 3.934890 6.710382 6.624155 2.470811 3.312780 2.106608 4.887106 4.418752 5.894950 6.580940 4.286120 2.830583 2.171222 1.102860 2.155173 5.303641 4.034108 6.119452 7.655709 4.275726 5.138092 2.985215 6.689178 3.839822 3.173398 3.082178 2.487443 5.739578 0.000000 5.145914 8.510263 5.955157 8.832894 8.652587 3.818692 3.337539 1.024451 7.248376 6.619546 7.996257 8.770352 6.633103 4.679498 3.387272 2.109769 2.877675 7.660831 6.155228 8.019879 9.852310 6.501747 7.449272 5.019143 8.674435 5.539842 4.975961 3.720379 3.502510 7.701411 2.385803 0.000000 5.276836 8.819823 6.530352 9.658906 9.026870 4.067868 2.762749 1.026107 7.638118 7.286690 8.730743 9.252051 6.710572 4.219001 2.763973 2.100037 2.732318 8.120781 7.006616 8.859324 10.346525 6.470561 7.368487 5.537797 9.653053 4.873519 4.494366 2.583379 3.008645 8.072535 2.991446 1.699908 0.000000 4.549067 5.732391 3.057775 6.755081 4.927017 0.997169 2.402429 4.377009 5.126564 4.441409 5.415574 5.635203 4.622264 4.064179 4.168732 3.329225 1.989544 6.072486 4.775096 5.276645 6.680293 3.840087 5.550766 2.444544 6.961582 5.040435 3.311436 4.483288 5.144413 3.933736 3.448325 4.514777 4.667724 0.000000 C9H17NO6S 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 0 250.1643999999999 AuxInfo=1/0/N:15,14,13,16,9,10,11,17,12,8,3,4,6,7,5,2,1/CRV:8.3,14.1/rA:34SOOOOOO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s4s10;s2s5s11;s1s9;s1;s14;s8s15;s6s7s16;s9;s10;s11;s12;s13;s13;s3;s4;s14;s14;s15;s15;s5;s16;s8;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7614341 0.2071834 0.1898038 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= 9870 NPrTT= 49235 LenC2= 8735 LenP2D= 27696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.30D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1255.80750331543 -1255.74381123759 0.063692077845 -1256.06719966073 -0.323388423138 -1255.80980643727 0.257393223453 -1256.14474812029 -0.334941683021 -1256.18365566702 -0.038907546728 -1256.18527080246 -0.001615135434 -1256.18540481590 -0.000134013441 -1256.18541370968 -0.000008893786 -1256.18556112535 -0.000147415662 -1256.18556072304 0.000000402307 -1256.18556158376 -0.000000860723 -1256.18556163426 -0.000000050501 -1256.18556169927 -0.000000065013 -1256.18556170338 -0.000000004106 -1256.18556170358 -0.000000000202 -1256.18556170359 -0.000000000004 -1256.18556170 17 1.251249695276e+03 -5.899456550786e+03 1.921207588621e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882793. IVT= 156770 IEndB= 156770 NGot= 2818572288 MDV= 2563521188 LenX= 2563521188 LenY= 2563475803 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= 22578 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= 2818571732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736077. 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= 22578 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= 1.00D-14 1.00D-09 XBig12= 1.93D+02 4.77D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 6.68D+01 2.75D+00. 102 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 2.11D-01 4.29D-02. 102 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 1.08D-04 6.48D-04. 69 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 1.20D-08 1.13D-05. 6 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 1.02D-12 1.32D-07. 1 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 3.64D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 484 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.342 -4.750 123.162 0.530 5.196 119.385 278.163 1.454 205.515 5.430 24.365 212.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1677.800S 2017-04-15T00:39:52.000+02:00 -88.08780 -18.84194 -18.79390 -18.77729 -18.77694 -18.76039 -18.74851 -14.00040 -10.05836 -9.98901 -9.97007 -9.96998 -9.96497 -9.96007 -9.94352 -9.93299 -9.92712 -7.68864 -5.71197 -5.70741 -5.69757 -1.04140 -0.97195 -0.96351 -0.94024 -0.93578 -0.90116 -0.83663 -0.75470 -0.72245 -0.70372 -0.67414 -0.64238 -0.60577 -0.57183 -0.55032 -0.54050 -0.52893 -0.49461 -0.48711 -0.47845 -0.45908 -0.45345 -0.44671 -0.43486 -0.43470 -0.42394 -0.41749 -0.39960 -0.39815 -0.38153 -0.37622 -0.36690 -0.35696 -0.34764 -0.34307 -0.33261 -0.32605 -0.31496 -0.30549 -0.30368 -0.29157 -0.28394 -0.26981 -0.26167 -0.24412 -0.23996 -0.22325 -0.20837 -0.20776 -0.20141 -0.07989 -0.01153 -0.00135 0.00158 0.01912 0.04782 0.05386 0.07691 0.08950 0.09439 0.09980 0.10077 0.11022 0.11315 0.12147 0.12504 0.12917 0.13486 0.13925 0.14197 0.14447 0.15469 0.16592 0.17318 0.17518 0.17991 0.18503 0.19400 0.20160 0.20551 0.21481 0.21958 0.23849 0.25304 0.25906 0.27881 0.28423 0.29737 0.29862 0.31672 0.31891 0.33569 0.34229 0.34869 0.35349 0.36057 0.36803 0.37386 0.38050 0.39008 0.40265 0.40486 0.42153 0.42783 0.43973 0.44131 0.45650 0.46268 0.48174 0.49177 0.50236 0.51433 0.52796 0.54428 0.56884 0.58506 0.62119 0.63432 0.64832 0.65964 0.67072 0.68289 0.69939 0.73809 0.75266 0.76403 0.77146 0.77968 0.79211 0.81358 0.81657 0.84595 0.85058 0.87580 0.89173 0.89716 0.90786 0.91920 0.92549 0.94751 0.96571 0.97110 0.98841 0.99817 1.01674 1.02538 1.04099 1.04754 1.06063 1.07628 1.10888 1.11321 1.12469 1.13104 1.14379 1.19324 1.22128 1.22672 1.23611 1.26136 1.29863 1.32640 1.37800 1.42855 1.60487 1.67717 1.69415 1.73743 1.75407 1.83661 5.14842 5.20092 5.28598 7.43042 22.36219 22.41691 22.50280 22.52000 22.55913 22.59009 22.61272 22.62773 22.64113 31.45869 41.42832 41.49431 41.50819 41.52016 41.53407 41.56951 191.67058 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 S O O O O O O 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 H 0.110698 -0.235417 -0.523619 -0.436434 -0.420091 -0.465116 -0.212589 -0.561223 0.013266 -0.202545 -0.202402 -0.104949 -0.688466 -0.639839 -0.407473 -0.161721 0.173702 0.239780 0.257680 0.269733 0.264380 0.265676 0.293118 0.416629 0.346327 0.275616 0.257170 0.226013 0.262613 0.366286 0.266040 0.281113 0.284836 0.391208 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 S O O O O O O N C C C C C C C C C 0.110698 -0.235417 -0.106990 -0.090108 -0.053805 -0.073907 -0.212589 0.004725 0.253047 0.055135 0.067331 0.159432 -0.129672 -0.107053 0.081153 0.104318 0.173702 0.00000 -1.65045983e+00 -2.53754335e-01 1.25691904e+00 1.83342076e+02 -4.75001357e+00 1.23162115e+02 5.30029668e-01 5.19589808e+00 1.19385413e+02 -20.7662 -12.5114 -10.2992 -0.0021 -0.0014 0.0012 4.1611 20.3440 34.9179 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 -11.6944 19.0133 34.3940 60.8741 81.9982 84.2919 107.4730 114.7662 142.9492 156.2957 197.3327 230.2582 234.0867 240.2803 248.4886 271.1864 279.0420 305.6822 323.3199 343.7572 367.4227 420.0532 440.7069 498.5425 515.3990 567.7063 579.6602 592.7098 612.6872 626.4234 643.6086 665.3257 698.0767 714.4591 717.2825 733.1390 751.2605 805.5385 834.6142 847.5809 895.5833 904.3880 935.1240 958.6547 968.2710 1000.5786 1007.2276 1018.2493 1025.7872 1037.0953 1057.1559 1107.8815 1122.0722 1141.5251 1143.6773 1152.2657 1167.0686 1179.9302 1224.7748 1226.5993 1230.5205 1249.0709 1251.0450 1282.0430 1282.6454 1293.2490 1302.7451 1313.5773 1331.0048 1335.9936 1350.4150 1365.0465 1382.3935 1416.5811 1445.0489 1453.1940 1456.2313 1647.7052 1665.7148 2987.4333 3009.8162 3015.3148 3031.3226 3036.5283 3043.6007 3053.8231 3068.7567 3089.7965 3116.3979 3131.5118 3390.5166 3413.3377 3455.3913 3488.4981 3573.5838 3582.1647 5.2879 6.2746 9.0457 7.5977 5.5329 6.7388 7.1636 4.4283 6.0638 3.6903 4.1283 3.0568 1.6937 3.1259 1.6616 3.1613 2.3063 2.0369 3.2038 5.0024 5.7369 4.5692 4.7030 3.5813 4.2554 2.1066 1.5677 2.7892 1.3571 2.0687 2.0362 1.3583 5.6712 3.6916 2.9808 2.6483 5.4690 3.8242 4.0058 1.9546 2.3687 1.9434 1.9350 4.7087 2.6173 2.0952 3.8012 3.1680 2.7225 2.0396 2.2775 1.7274 1.9176 1.5766 1.4408 1.2613 1.8291 1.1093 1.3343 1.4898 1.2280 1.3754 1.2789 1.1837 1.2893 1.3447 1.3243 1.2961 1.3955 1.5160 1.4692 1.4232 1.4871 1.2497 1.0931 1.0850 1.0880 1.0916 8.1074 1.0632 1.0847 1.0593 1.0859 1.0585 1.0883 1.0873 1.0969 1.1063 1.1080 1.0903 1.0658 1.0676 1.0451 1.0638 1.0667 1.0977 0.0004 0.0013 0.0063 0.0166 0.0219 0.0282 0.0488 0.0344 0.0730 0.0531 0.0947 0.0955 0.0547 0.1063 0.0605 0.1370 0.1058 0.1121 0.1973 0.3483 0.4563 0.4750 0.5382 0.5244 0.6660 0.4000 0.3103 0.5773 0.3002 0.4783 0.4970 0.3543 1.6283 1.1102 0.9036 0.8387 1.8186 1.4621 1.6440 0.8273 1.1194 0.9365 0.9970 2.5496 1.4457 1.2359 2.2721 1.9353 1.6879 1.2925 1.4997 1.2492 1.4225 1.2104 1.1104 0.9866 1.4678 0.9100 1.1793 1.3207 1.0955 1.2643 1.1793 1.1463 1.2497 1.3251 1.3242 1.3176 1.4566 1.5942 1.5786 1.5625 1.6744 1.4776 1.3449 1.3500 1.3593 1.7461 13.2535 5.5906 5.7897 5.6748 5.8789 5.7501 5.9399 5.9744 6.0864 6.2228 6.3399 6.2995 7.2188 7.3282 7.3523 7.6279 8.0259 8.2993 0.8595 3.6995 5.6302 0.2779 1.5402 2.0464 5.2609 1.6423 4.3246 1.6558 4.5430 13.0646 8.5187 35.5095 109.7829 43.8822 9.1097 29.8611 4.6439 7.2009 4.4569 10.5053 6.9401 4.7046 11.5373 5.4217 8.4756 24.4438 58.4223 55.0284 207.1528 273.3901 5.5999 6.8887 81.8827 7.3313 49.6556 38.1602 62.3452 16.5253 7.3340 23.9752 26.2326 210.8636 229.2489 58.6289 50.1490 35.2642 124.6619 24.2104 7.0154 6.7689 29.8787 2.8150 7.0152 7.1352 10.0635 37.7074 22.5541 0.3759 4.1185 17.3936 34.6747 17.0455 16.6096 11.1441 0.6107 1.5131 2.4974 25.1499 17.7811 5.7823 4.1839 86.5427 13.0100 16.1942 12.3305 50.1408 225.1972 16.9479 8.4234 23.3856 32.6208 21.2848 24.6413 2.6051 15.0134 19.7384 8.6970 27.4933 175.3898 232.7173 2.6068 20.4050 7.9346 5.6878 16 8 8 8 8 8 8 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 1 0.00 0.02 0.01 -0.08 -0.11 -0.09 0.02 -0.04 0.13 0.02 0.15 -0.05 0.00 -0.14 0.13 0.04 0.05 -0.17 0.03 0.10 -0.15 0.08 -0.13 0.07 -0.04 -0.04 -0.07 0.00 0.03 0.03 0.02 0.06 0.05 -0.02 -0.06 0.02 -0.07 -0.11 -0.04 -0.08 0.13 0.07 -0.03 0.05 0.13 0.05 -0.03 0.02 0.04 0.05 -0.11 -0.02 0.00 -0.15 0.01 0.10 0.01 0.05 0.09 0.14 -0.02 -0.03 0.00 -0.12 -0.16 0.05 -0.09 -0.17 -0.13 0.02 -0.04 0.07 0.04 0.23 -0.03 -0.13 0.19 0.17 -0.12 0.19 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