Gaussian 09 GINC-KIMIK2123 CBGUSER 000089315 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:14,10,11,12,8,6,9,5,13,3,7,4,2,1/E:(2,3,4)/CRV:9.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s6;s7s8;s4;s4;s4;s1s2;s13;s3;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11534.inp" -scrdir="/scratch/" chk=000089315.chk nprocshared=8 mem=31GB #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 000089315 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 7 13 13 4 5 6 15 10 11 12 7 16 17 8 18 19 9 20 9 21 22 23 24 25 26 27 28 29 30 31 32 33 14 34 35 36 1.4236 1.3666 1.2236 1.5275 1.5336 1.5352 1.0997 1.538 1.538 1.5379 1.5287 1.0945 1.0953 1.5276 1.0938 1.0944 1.5273 1.0986 1.5245 1.097 1.0961 1.0949 1.0981 1.0967 1.0945 1.0958 1.0928 1.0926 1.0986 1.0967 1.0958 1.0946 1.4986 1.0929 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 4 4 4 5 5 6 3 3 3 10 10 11 3 3 3 7 7 16 3 3 3 8 8 18 1 1 1 5 5 9 6 6 6 9 9 21 7 7 7 8 8 23 4 4 4 25 25 26 4 4 4 28 28 29 4 4 4 31 31 32 1 1 2 13 13 13 34 34 35 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 14 14 14 14 14 14 13 5 6 15 6 15 15 10 11 12 11 12 12 7 16 17 16 17 17 8 18 19 18 19 19 5 9 20 9 20 20 9 21 22 21 22 22 8 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 14 14 34 35 36 35 36 36 115.732 110.6945 110.6842 109.0748 110.8233 107.7344 107.7192 109.7421 109.7482 109.7443 109.1944 109.1924 109.2019 111.6083 112.5688 111.8162 107.1006 107.306 106.0876 111.7811 112.0801 111.4278 106.7356 107.1172 107.4036 109.6054 109.5673 108.3421 111.6334 108.0008 109.6214 111.6174 109.4455 109.6606 109.4525 109.6543 106.8937 111.5379 111.8509 109.5635 108.3288 109.774 105.6035 110.6784 112.7313 111.376 106.0798 107.2409 108.447 113.8109 113.8361 109.1044 108.8839 105.2563 105.2537 110.6847 111.3855 112.7186 107.2385 106.0808 108.4452 126.1295 109.8135 124.057 109.8325 109.7827 109.3713 110.6567 108.59 108.575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 13 13 13 7 7 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 1 1 1 5 5 5 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 7 7 7 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 5 9 20 2 14 10 11 12 10 11 12 10 11 12 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 9 20 1 9 20 1 9 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 34 35 36 34 35 36 178.5838 -58.6 60.9579 -30.0044 149.9763 -58.3665 61.6316 -178.3597 178.3479 -61.654 58.3548 60.0031 -179.9988 -59.99 -177.842 -57.369 61.946 -54.6368 65.8362 -174.8488 62.9763 -176.5507 -57.2357 177.821 58.0371 -62.3567 54.6099 -65.174 174.4321 -63.0125 177.2036 56.8097 -170.4768 70.8961 -51.2718 69.1882 -49.4389 -171.6068 -50.1479 -168.775 69.0571 62.8104 -62.7606 -179.9813 -176.8584 57.5706 -59.6501 -57.5282 176.9008 59.6801 170.5058 51.2935 -70.8698 50.1782 -69.0341 168.8026 -69.1532 171.6344 49.4711 176.4916 54.9087 -65.6694 52.8664 -68.7165 170.7054 -60.6824 177.7347 57.1566 -54.7497 66.5689 -176.4698 68.1288 -170.5527 -53.5913 -177.074 -55.7554 61.206 -176.1747 62.3246 -54.4227 -54.5698 -176.0705 67.1822 65.056 -56.4447 -173.192 54.4371 177.9594 -67.1931 -66.8774 56.6449 171.4924 176.1608 -60.3169 54.5306 60.8724 -61.0151 179.9528 -119.1465 118.966 -0.066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7688 LenP2D= 25651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.24D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00271 0.00296 0.00393 0.00489 0.00549 0.00589 0.00701 0.00850 0.01911 0.01985 0.02120 0.03540 0.03846 0.04076 0.04327 0.04461 0.04500 0.04756 0.04845 0.04951 0.05037 0.05173 0.05268 0.05326 0.05409 0.05525 0.05526 0.05539 0.05550 0.05719 0.06069 0.06125 0.06623 0.07423 0.07439 0.07699 0.07806 0.08145 0.08227 0.08258 0.09180 0.09326 0.12052 0.13687 0.14380 0.14495 0.15532 0.15877 0.15883 0.15997 0.16000 0.16000 0.16000 0.16006 0.16013 0.16043 0.16078 0.16146 0.16527 0.17031 0.20878 0.21271 0.24856 0.25184 0.25986 0.27540 0.28153 0.28199 0.28715 0.28952 0.29182 0.29790 0.30254 0.30398 0.32308 0.33109 0.33728 0.33841 0.33889 0.33953 0.34044 0.34050 0.34062 0.34114 0.34155 0.34157 0.34241 0.34278 0.34302 0.34329 0.34344 0.34372 0.34459 0.34479 0.34502 0.34520 0.34910 0.35737 0.42448 0.52428 0.91791 RFO step: Lambda=-2.19157454D-07. 1 2 3 0.00116181 0.00000167 0.00000000 0.00000161 0.00000050 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.84577 2.64083 2.36836 2.98268 2.94195 2.94033 2.10744 2.93986 2.93472 2.93917 2.89857 2.09269 2.08676 2.92448 2.09641 2.08820 2.90383 2.09339 2.92423 2.09678 2.09118 2.08783 2.09404 2.09063 2.08727 2.09226 2.08883 2.08877 2.09086 2.09066 2.09234 2.08741 2.86271 2.08538 2.08644 2.07777 2.04214 1.97803 1.99473 1.84295 1.90262 1.87188 1.86527 1.91388 1.95842 1.91320 1.89898 1.87796 1.89959 1.93712 1.92028 1.93942 1.89279 1.89764 1.87488 1.95150 1.91137 1.92582 1.90097 1.90402 1.86811 1.85243 1.91552 1.87516 1.96337 1.94131 1.91309 1.94858 1.90846 1.92200 1.90809 1.91357 1.86102 1.90952 1.92039 1.89815 1.93259 1.91750 1.88526 1.92364 1.95747 1.93920 1.87308 1.88157 1.88596 1.95015 1.95063 1.91979 1.88718 1.87774 1.87528 1.92314 1.93986 1.95694 1.88106 1.87432 1.88560 2.15746 1.92509 2.20063 1.92448 1.91965 1.91510 1.87219 1.91817 1.91384 2.69865 -1.45863 0.62036 -0.02095 3.12212 -1.04109 1.07133 -3.09912 3.04776 -1.12300 0.98974 1.00286 3.11528 -1.05517 3.06081 -1.12732 0.94687 -0.97969 1.11536 -3.09363 1.03387 3.12892 -1.08006 -3.07673 1.09776 -0.95424 0.97313 -1.13556 3.09562 -1.04469 3.12980 1.07780 -3.03015 1.16730 -0.94559 1.10509 -0.98064 -3.09353 -0.95031 -3.03604 1.13426 1.03765 -1.07977 3.12193 -3.12456 1.04121 -1.04028 -1.08291 3.08287 1.00137 3.00860 0.92457 -1.18796 0.92833 -1.15571 3.01495 -1.12668 3.07247 0.95994 3.11005 1.01501 -1.13885 0.99872 -1.09633 3.03300 -1.03479 -3.12984 0.99950 -0.98512 1.12865 -3.11512 1.12961 -3.03981 -1.00039 -3.12012 -1.00635 1.03306 -3.04373 1.11257 -0.94920 -0.98558 -3.11248 1.10894 1.18393 -0.94296 -3.00473 0.96170 3.08124 -1.12092 -1.15228 0.96726 3.04828 3.09655 -1.06710 1.01392 0.98036 -1.08088 3.09556 -2.15970 2.06224 -0.04451 -0.00018 -0.00002 0.00001 0.00012 -0.00001 -0.00005 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00006 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00006 0.00007 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00004 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00005 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00005 -0.00004 0.00000 -0.00001 0.00007 0.00002 0.00000 -0.00001 0.00000 -0.00005 -0.00008 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00005 0.00001 0.00001 0.00000 -0.00017 0.00018 -0.00008 -0.00002 -0.00002 0.00000 -0.00007 0.00016 0.00005 -0.00013 0.00003 -0.00009 -0.00003 -0.00006 0.00001 0.00008 0.00000 -0.00004 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00013 0.00000 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-0.00002 0.00001 0.00029 -0.00009 -0.00017 -0.00002 -0.00002 0.00000 -0.00004 0.00006 -0.00004 -0.00009 0.00001 -0.00001 -0.00004 -0.00007 0.00000 -0.00026 -0.00007 -0.00004 -0.00004 -0.00001 -0.00005 -0.00006 -0.00003 -0.00003 -0.00003 -0.00011 -0.00006 -0.00003 -0.00002 0.00002 -0.00006 -0.00003 -0.00004 0.00003 0.00018 -0.00017 -0.00015 0.00010 0.00004 -0.00001 0.00024 0.00004 -0.00007 0.00004 -0.00013 -0.00012 0.00002 -0.00004 -0.00005 0.00000 0.00000 0.00006 0.00012 0.00002 -0.00015 0.00000 -0.00002 0.00002 0.00015 -0.00003 -0.00010 -0.00001 -0.00003 0.00003 0.00006 -0.00001 -0.00009 0.00011 -0.00014 0.00006 -0.00002 -0.00015 -0.00014 0.00020 0.00008 0.00003 -0.00004 -0.00001 0.00004 0.00002 -0.00002 0.00002 -0.00005 -0.00004 0.00005 -0.00007 0.00004 0.00008 -0.00001 0.00006 -0.00020 0.00001 0.00011 0.00004 -0.00016 0.00005 0.00011 -0.00002 -0.00007 0.00005 -0.00009 0.00017 -0.00003 -0.00164 -0.00159 -0.00163 0.00100 0.00087 -0.00116 -0.00092 -0.00109 -0.00132 -0.00107 -0.00125 -0.00111 -0.00087 -0.00105 0.00027 0.00026 0.00029 0.00028 0.00027 0.00029 0.00033 0.00033 0.00035 -0.00017 -0.00026 -0.00021 -0.00037 -0.00046 -0.00041 -0.00046 -0.00056 -0.00050 0.00082 0.00083 0.00079 0.00059 0.00060 0.00056 0.00078 0.00080 0.00075 -0.00040 -0.00024 -0.00035 -0.00004 0.00011 0.00000 -0.00024 -0.00009 -0.00020 -0.00027 -0.00032 -0.00027 -0.00043 -0.00048 -0.00044 -0.00034 -0.00039 -0.00034 0.00001 -0.00003 -0.00003 0.00004 0.00000 0.00000 -0.00003 -0.00008 -0.00008 0.00021 0.00038 0.00041 0.00031 0.00049 0.00051 0.00033 0.00050 0.00052 -0.00028 -0.00042 -0.00028 -0.00013 -0.00027 -0.00013 -0.00016 -0.00030 -0.00016 0.00002 -0.00005 0.00015 -0.00008 -0.00016 0.00005 -0.00014 -0.00022 -0.00001 -0.00260 -0.00243 -0.00238 -0.00275 -0.00258 -0.00252 2.84535 2.64081 2.36837 2.98297 2.94186 2.94017 2.10742 2.93984 2.93473 2.93913 2.89863 2.09265 2.08667 2.92449 2.09641 2.08816 2.90377 2.09339 2.92397 2.09671 2.09114 2.08778 2.09402 2.09058 2.08721 2.09223 2.08880 2.08874 2.09075 2.09060 2.09231 2.08739 2.86272 2.08532 2.08641 2.07772 2.04217 1.97821 1.99457 1.84280 1.90273 1.87192 1.86526 1.91412 1.95846 1.91313 1.89902 1.87783 1.89946 1.93715 1.92024 1.93937 1.89279 1.89764 1.87494 1.95163 1.91139 1.92567 1.90097 1.90401 1.86813 1.85257 1.91549 1.87506 1.96336 1.94128 1.91312 1.94865 1.90845 1.92192 1.90820 1.91343 1.86108 1.90950 1.92024 1.89802 1.93279 1.91758 1.88529 1.92359 1.95746 1.93924 1.87310 1.88155 1.88598 1.95011 1.95059 1.91984 1.88711 1.87778 1.87536 1.92313 1.93993 1.95674 1.88108 1.87443 1.88563 2.15731 1.92514 2.20073 1.92446 1.91958 1.91514 1.87210 1.91833 1.91381 2.69701 -1.46022 0.61873 -0.01995 3.12298 -1.04225 1.07042 -3.10021 3.04645 -1.12407 0.98848 1.00175 3.11441 -1.05622 3.06108 -1.12706 0.94716 -0.97942 1.11563 -3.09334 1.03421 3.12925 -1.07971 -3.07690 1.09750 -0.95445 0.97276 -1.13602 3.09521 -1.04515 3.12925 1.07729 -3.02934 1.16813 -0.94480 1.10568 -0.98004 -3.09297 -0.94952 -3.03524 1.13501 1.03725 -1.08001 3.12157 -3.12460 1.04133 -1.04028 -1.08315 3.08277 1.00117 3.00834 0.92425 -1.18823 0.92789 -1.15619 3.01451 -1.12702 3.07208 0.95960 3.11006 1.01497 -1.13888 0.99876 -1.09633 3.03300 -1.03482 -3.12991 0.99942 -0.98491 1.12903 -3.11471 1.12992 -3.03932 -0.99988 -3.11980 -1.00585 1.03359 -3.04401 1.11215 -0.94948 -0.98571 -3.11274 1.10881 1.18377 -0.94326 -3.00489 0.96172 3.08119 -1.12077 -1.15237 0.96710 3.04833 3.09640 -1.06732 1.01391 0.97776 -1.08331 3.09318 -2.16245 2.05966 -0.04703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000022 0.006059 0.001162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.889611e-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 R35 R36 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 7 13 13 4 5 6 15 10 11 12 7 16 17 8 18 19 9 20 9 21 22 23 24 25 26 27 28 29 30 31 32 33 14 34 35 36 1.5059 1.3975 1.2533 1.5784 1.5568 1.556 1.1152 1.5557 1.553 1.5553 1.5339 1.1074 1.1043 1.5476 1.1094 1.105 1.5366 1.1078 1.5474 1.1096 1.1066 1.1048 1.1081 1.1063 1.1045 1.1072 1.1054 1.1053 1.1064 1.1063 1.1072 1.1046 1.5149 1.1035 1.1041 1.0995 -DE/DX = -0.0002|-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|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 4 4 4 5 5 6 3 3 3 10 10 11 3 3 3 7 7 16 3 3 3 8 8 18 1 1 1 5 5 9 6 6 6 9 9 21 7 7 7 8 8 23 4 4 4 25 25 26 4 4 4 28 28 29 4 4 4 31 31 32 1 1 2 13 13 13 34 34 35 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 14 14 14 14 14 14 13 5 6 15 6 15 15 10 11 12 11 12 12 7 16 17 16 17 17 8 18 19 18 19 19 5 9 20 9 20 20 9 21 22 21 22 22 8 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 14 14 34 35 36 35 36 36 117.0061 113.3326 114.2898 105.5935 109.0123 107.2511 106.8723 109.657 112.2089 109.6186 108.8033 107.5992 108.8383 110.9889 110.0238 111.1205 108.4487 108.7268 107.4227 111.8129 109.5136 110.3412 108.9176 109.0924 107.0347 106.1362 109.7514 107.4385 112.4928 111.229 109.612 111.6456 109.3465 110.1226 109.3255 109.6394 106.6286 109.4077 110.0301 108.7562 110.7292 109.8647 108.0175 110.2163 112.1546 111.1078 107.3197 107.806 108.0577 111.7356 111.7627 109.9958 108.1272 107.5867 107.4456 110.1879 111.146 112.1247 107.7771 107.3907 108.0367 123.6136 110.2997 126.0866 110.2645 109.9881 109.727 107.2688 109.9029 109.655 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 13 13 13 7 7 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 1 1 1 5 5 5 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 7 7 7 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 5 9 20 2 14 10 11 12 10 11 12 10 11 12 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 9 20 1 9 20 1 9 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 34 35 36 34 35 154.6213 -83.5732 35.5442 -1.2005 178.8842 -59.6501 61.3828 -177.5664 174.624 -64.343 56.7077 57.4595 178.4924 -60.4568 175.3715 -64.5909 54.2519 -56.1322 63.9053 -177.2519 59.2366 179.2742 -61.883 -176.2837 62.8973 -54.6742 55.7563 -65.0627 177.3659 -59.8564 179.3246 61.7531 -173.615 66.8815 -54.1783 63.3172 -56.1863 -177.2461 -54.4485 -173.952 64.9882 59.4528 -61.866 178.8731 -179.024 59.6572 -59.6037 -62.046 176.6352 57.3743 172.3804 52.9738 -68.0652 53.1893 -66.2172 172.7437 -64.5538 176.0397 55.0007 178.1928 58.1556 -65.2512 57.2223 -62.8149 173.7783 -59.2891 -179.3263 57.2669 -56.4432 64.6671 -178.4831 64.7216 -174.1681 -57.3183 -178.7698 -57.6596 59.1903 -174.3927 63.7453 -54.3853 -56.4697 -178.3318 63.5377 67.8344 -54.0276 -172.1582 55.1014 176.5421 -64.2241 -66.0211 55.4196 174.6534 177.419 -61.1403 58.0935 56.1707 -61.9297 177.3625 -123.7419 118.1577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 35 H 1S 2S 36 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 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1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13227 0.85936 0.94250 0.89155 0.99988 1.18262 1.28632 0.11597 0.39193 0.43691 1.13248 0.85920 0.97423 0.84545 1.28369 1.03910 1.07615 0.41392 0.31282 0.28312 1.17430 0.81403 0.72251 0.57660 0.86991 0.86531 0.90145 -0.00498 -0.01438 0.13959 1.17434 0.81398 0.72682 0.47074 0.86697 0.86201 0.85666 -0.00196 -0.07684 -0.09026 1.17421 0.81405 0.72007 0.65761 0.86263 0.90303 0.93090 0.08531 0.17548 0.22750 1.17422 0.81415 0.72082 0.63557 0.89153 0.88548 0.91117 0.13397 0.12689 0.19382 1.17435 0.81401 0.74212 0.53414 0.80014 0.83467 0.94545 -0.02083 0.02762 0.14407 1.17424 0.81418 0.72067 0.62951 0.86173 0.89845 0.92059 0.06567 0.14936 0.21643 1.17422 0.81418 0.72311 0.62087 0.91552 0.87537 0.90501 0.16189 0.10048 0.17177 1.17423 0.81422 0.72508 0.71042 0.92431 0.88818 0.90916 0.24234 0.17400 0.22135 1.17422 0.81422 0.72401 0.71001 0.92348 0.92456 0.87695 0.24763 0.25612 0.14630 1.17423 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176.12719999999996 AuxInfo=1/0/N:14,10,11,12,8,6,9,5,13,3,7,4,2,1/E:(2,3,4)/CRV:9.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s6;s7s8;s4;s4;s4;s1s2;s13;s3;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337258 0.000000 3.835192 5.210863 0.000000 5.048698 6.632421 1.578365 0.000000 2.429901 4.199868 1.556812 2.619418 0.000000 4.305158 5.507724 1.555958 2.633001 2.534348 0.000000 1.505918 2.791152 2.546964 3.968513 1.533856 2.948764 0.000000 3.848202 4.515088 2.570108 3.998644 2.968273 1.547570 2.517161 0.000000 2.488592 3.323056 3.021547 4.519257 2.552921 2.560513 1.536643 1.547437 0.000000 5.293521 6.807602 2.561924 1.555708 3.076124 3.976437 4.443848 5.125116 5.400752 0.000000 5.398080 7.329797 2.599237 1.552989 3.143447 3.191104 4.575891 4.623272 4.961508 2.527737 0.000000 6.361841 7.689678 2.561018 1.555339 3.969600 3.063943 5.103828 4.464709 5.400563 2.510479 2.527989 0.000000 1.397469 1.253281 4.974173 6.276587 3.691150 5.372289 2.476274 4.608589 3.211413 6.423369 6.755335 7.510306 0.000000 2.390958 2.470246 6.204850 7.365619 4.771345 6.649043 3.798199 5.971458 4.488606 7.398664 7.645653 8.713995 1.514879 0.000000 4.123027 5.042390 1.115207 2.163619 2.167281 2.161468 2.750198 2.772846 3.346662 2.715559 3.519335 2.740439 5.040749 6.380865 0.000000 2.617970 4.738621 2.197875 2.906612 1.107404 2.804965 2.157341 3.361373 2.805008 3.518070 2.840413 4.327506 4.007475 4.850373 3.093702 0.000000 2.638737 4.347414 2.209521 2.841265 1.104267 3.508819 2.158638 3.972878 3.494367 2.693115 3.450771 4.268484 3.781211 4.714676 2.526769 1.782708 0.000000 4.475864 5.981644 2.192003 2.902940 2.807994 1.109373 3.361284 2.176903 2.832250 4.338663 2.875662 3.465428 5.656039 6.775264 3.086648 2.623185 3.827302 0.000000 5.363795 6.390545 2.199417 2.850282 3.503691 1.105029 3.950466 2.175957 3.508829 4.255057 3.516727 2.672813 6.373202 7.698695 2.508067 3.824001 4.369420 1.780463 0.000000 2.120099 2.446317 2.852259 4.287478 2.193261 3.391613 1.107773 2.817648 2.175121 4.566694 5.194324 5.259659 2.576609 4.033624 2.597471 3.090249 2.496789 4.069683 4.215892 0.000000 4.204086 4.391381 2.846955 4.290391 3.389495 2.182617 2.800929 1.109567 2.182228 5.238744 5.216554 4.578937 4.750384 6.218593 2.591691 4.053766 4.218136 3.091626 2.489921 2.647157 0.000000 4.659189 5.198126 3.528380 4.814649 3.970289 2.190406 3.479879 1.106603 2.184080 6.073754 5.265013 5.099241 5.332885 6.629529 3.786044 4.181387 5.017784 2.497610 2.510264 3.823832 1.777203 0.000000 2.767725 2.814967 4.015822 5.556801 3.505135 3.521491 2.178283 2.196698 1.104830 6.362412 6.063551 6.373537 2.991340 4.265216 4.151238 3.809447 4.320110 3.846193 4.349209 2.474614 2.500423 2.540160 0.000000 2.673325 3.960357 3.428738 4.733629 2.816609 2.841759 2.164308 2.188110 1.108116 5.710817 4.819652 5.705557 3.556610 4.560994 4.035903 2.614097 3.802151 2.663312 3.840448 3.080331 3.099167 2.509060 1.790511 0.000000 6.340178 7.903520 3.528443 2.198559 4.119695 4.807576 5.531054 6.077966 6.437111 1.106314 2.795519 2.699208 7.490199 8.405111 3.700849 4.420749 3.726824 5.071803 4.935429 5.672073 6.207316 6.965334 7.425036 6.682998 0.000000 4.744500 6.420011 2.885777 2.221759 2.801799 4.360133 4.188487 5.367981 5.325224 1.104534 2.765612 3.496656 5.880899 6.688356 3.176512 3.117314 2.135509 4.599961 4.870399 4.409330 5.572381 6.358825 6.264688 5.546042 1.780867 0.000000 5.396577 6.561771 2.766983 2.210577 3.353917 4.214236 4.465229 5.161451 5.495278 1.107175 3.505488 2.801617 6.357108 7.427168 2.453658 4.071262 2.891298 4.816808 4.414014 4.313988 5.039202 6.161270 6.345363 6.002955 1.788546 1.789965 0.000000 5.637214 7.534064 2.865755 2.214725 3.516107 2.872405 4.750852 4.311764 4.785747 3.509555 1.105361 2.806796 6.991274 7.913384 3.864298 3.082000 4.099629 2.269520 3.109980 5.459552 5.041932 4.744729 5.877917 4.513703 3.808043 3.802754 4.383455 0.000000 4.819585 6.933040 2.885308 2.215043 2.836644 3.605637 4.283830 4.835207 4.820645 2.787053 1.105332 3.509133 6.203330 6.925425 3.864642 2.270546 3.020018 3.192154 4.197052 5.021627 5.504710 5.530815 5.903727 4.557069 3.169356 2.567079 3.799733 1.789929 0.000000 6.406628 8.352329 3.555966 2.193424 4.152476 4.181764 5.627460 5.664097 6.063810 2.760202 1.106435 2.742214 7.761455 8.599601 4.341303 3.866231 4.289110 3.877957 4.328220 6.189854 6.202472 6.274906 7.164512 5.918142 2.569209 3.080300 3.794171 1.784680 1.783046 0.000000 7.221056 8.641224 3.526382 2.197882 4.797017 4.119941 6.051842 5.556758 6.438592 2.688512 2.806020 1.106330 8.402677 9.537772 3.711122 5.067450 4.938158 4.387934 3.722716 6.216737 5.681966 6.173144 7.434817 6.683547 2.403193 3.701120 3.077000 3.214134 3.804584 2.562767 0.000000 6.489484 7.507353 2.757085 2.210768 4.220718 3.300929 5.144154 4.452442 5.480505 2.812757 3.505439 1.107218 7.497536 8.793418 2.474134 4.815659 4.458496 3.989710 2.801793 5.067312 4.293267 5.129717 6.341889 5.983420 3.109394 3.852290 2.650730 3.808705 4.383817 3.785039 1.788264 0.000000 6.661475 7.985513 2.894378 2.221115 4.348073 2.804254 5.354381 4.229324 5.337666 3.495520 2.756254 1.104610 7.823437 9.050352 3.227924 4.564739 4.875141 3.049145 2.156257 5.611563 4.461506 4.643315 6.298707 5.546056 3.702879 4.382703 3.847176 2.580229 3.804137 3.036673 1.781753 1.789824 0.000000 2.636727 3.194839 6.251410 7.230444 4.746616 6.913835 4.080097 6.458074 5.034928 7.068607 7.461593 8.655754 2.161172 1.103536 6.452287 4.791737 4.462730 7.018713 7.971073 4.328885 6.717671 7.217688 5.010865 5.079500 8.009583 6.244449 7.134086 7.858374 6.659899 8.331321 9.385165 8.778236 9.094439 0.000000 2.676800 3.164429 6.458857 7.602388 5.016275 6.724971 4.096824 6.050014 4.508551 7.793964 7.686471 8.968136 2.158086 1.104095 6.793913 4.869066 5.119391 6.683448 7.802967 4.567410 6.465350 6.577952 4.296903 4.326016 8.779169 7.079915 7.953938 7.837623 6.919748 8.653672 9.797484 9.154772 9.200079 1.777695 0.000000 3.334673 2.624687 7.081391 8.299021 5.711408 7.497637 4.615836 6.682641 5.230246 8.288763 8.671653 9.597856 2.151325 1.099507 7.142426 5.883839 5.629340 7.698295 8.511866 4.661086 6.811199 7.299254 4.817573 5.401183 9.308692 7.602312 8.217828 8.940565 7.984028 9.631544 10.444278 9.592423 9.944407 1.803556 1.801273 0.000000 1.2727561 0.3250130 0.2896959 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= 181 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7646 LenP2D= 25356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.51D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.663452550107 -619.708358778012 -0.044906227904 -619.970274194336 -0.261915416324 -618.906379182585 1.063895011751 -619.972339203950 -1.065960021365 -620.094947084453 -0.122607880503 -620.096165827721 -0.001218743268 -620.096433115593 -0.000267287872 -620.096459557162 -0.000026441569 -620.096740872936 -0.000281315774 -620.096741286193 -0.000000413258 -620.096741248401 0.000000037793 -620.096741580390 -0.000000331990 -620.096741619169 -0.000000038779 -620.096741619539 -0.000000000370 -620.096741619610 -0.000000000070 -620.096741619619 -0.000000000009 -620.096741620 17 6.178655316341e+02 -3.408894202599e+03 1.188621045832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137196. IVT= 122766 IEndB= 122766 NGot= 4160749568 MDV= 4015778093 LenX= 4015778093 LenY= 4015743796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.95247582e-01 6.93723531e-02 6.70218589e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001872989 0.022738542 0.019045427 -0.003786840 -0.027598320 -0.033382765 -0.006856120 -0.003798470 0.008860038 0.006674617 0.004944809 0.003529888 -0.017611838 0.002088481 -0.001181275 -0.009479244 -0.009772262 -0.004343037 0.028783234 -0.020732763 -0.018084669 0.000402899 -0.000951192 -0.001525840 -0.003148650 -0.007842879 0.002754983 0.006518791 0.003530440 0.000100737 0.015856275 0.008056058 0.005136707 0.006465382 0.002181997 0.000132213 -0.019994440 0.022205927 0.023767228 -0.010317182 0.000529587 -0.002118626 0.001157150 -0.001280849 -0.008116200 0.002627373 -0.000562340 0.007675073 0.002034471 0.004754203 -0.004156088 0.003042672 0.004093821 0.007196589 0.007375426 -0.001594861 -0.001489084 -0.000993894 -0.004732199 -0.007669348 -0.001122227 -0.002331294 -0.007634575 -0.001300121 -0.006387562 0.002594443 -0.006568966 -0.000216738 -0.004116002 0.002598716 0.004108571 0.007500052 0.006618337 0.001679941 0.000604247 -0.005268423 0.003284905 0.001623132 -0.001930567 -0.000824092 -0.007047417 -0.002433803 -0.006520377 0.002051979 -0.006797923 0.002809559 0.000695035 0.006500633 0.003135052 0.000762774 0.005359490 0.004283830 0.000286905 -0.001125218 -0.002658674 -0.006693130 -0.001237537 -0.005263390 0.002980683 0.001393751 0.007241649 0.004746767 0.002958110 0.002362689 0.006897903 -0.004521348 -0.000961799 -0.001384750 0.033382765 0.008846070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -620.118884851609 -620.118915251347 -0.000030399738 -620.118915358101 -0.000000106754 -620.118915362779 -0.000000004678 -620.118915383864 -0.000000021086 -620.118915386414 -0.000000002550 -620.118915386486 -0.000000000072 -620.118915386487 -0.000000000001 -620.118915386 8 6.168715017643e+02 -3.364896675467e+03 1.167344057642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137196. IVT= 122766 IEndB= 122766 NGot= 4160749568 MDV= 4015778093 LenX= 4015778093 LenY= 4015743796 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2.942973 2.677343 3.016217 2.841343 3.174461 3.125377 3.050865 2.960840 2.904637 2.811383 2.794129 2.729447 2.738185 2.705481 2.789537 2.679322 2.868993 2.664465 2.664134 2.652431 2.699851 2.749801 2.762120 2.717939 2.731688 2.710741 2.699511 2.900917 2.957041 2.716325 2.703435 3.013719 3.074319 3.076953 5.111644 5.114206 57.405630 57.419870 57.409392 57.409786 57.387844 57.404584 57.396480 57.400086 57.368615 57.393360 57.382727 57.391728 105.845311 105.846303 6.168715017643D+02 PT1681.600S 2017-06-17T12:11:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.239313 -0.220164 -0.044343 0.397535 -0.550778 -0.487620 0.004266 -0.450841 -0.462421 -0.783290 -0.797511 -0.784474 0.252579 -0.765261 0.226108 0.224546 0.233639 0.210659 0.223535 0.228655 0.209499 0.205609 0.245961 0.203462 0.214574 0.228916 0.216492 0.225569 0.228533 0.215755 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 35 H 1S 2S 36 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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|35 H 1S|2S|36 H 1S|2S 1.13242 0.85926 0.94992 0.91289 0.99556 1.20473 1.21059 0.16682 0.43046 0.41245 1.13254 0.85917 0.97563 0.85829 1.28607 1.05518 1.03496 0.43976 0.33125 0.28222 1.17438 0.81405 0.72000 0.60472 0.84972 0.85335 0.89279 -0.00027 -0.02006 0.09144 1.17442 0.81400 0.72450 0.50541 0.84769 0.84973 0.84958 0.01180 -0.04107 -0.05837 1.17425 0.81409 0.72000 0.66498 0.85627 0.90056 0.91832 0.08022 0.19360 0.21134 1.17428 0.81418 0.71962 0.65798 0.88545 0.87072 0.90443 0.13762 0.11880 0.20058 1.17449 0.81396 0.74398 0.57121 0.76720 0.83853 0.92393 -0.01274 0.02618 0.14268 1.17429 0.81422 0.72069 0.64193 0.84866 0.89582 0.91053 0.05668 0.16148 0.19837 1.17428 0.81421 0.72459 0.62811 0.90301 0.86043 0.90618 0.15239 0.09453 0.17429 1.17427 0.81424 0.72404 0.71242 0.91763 0.87885 0.90254 0.23563 0.16859 0.21610 1.17426 0.81425 0.72292 0.71520 0.91536 0.91672 0.87141 0.23453 0.24490 0.14607 1.17427 0.81424 0.72390 0.71427 0.88516 0.90621 0.90751 0.18851 0.20618 0.22843 1.17469 0.81404 0.81300 0.22474 0.82115 0.79714 0.80530 0.06347 0.10791 0.09583 1.17417 0.81431 0.72657 0.71651 0.90631 0.91146 0.92632 0.18597 0.19359 0.20629 0.51478 0.30293 0.51249 0.27067 0.51551 0.26268 0.51389 0.28946 0.51721 0.26705 0.51250 0.25004 0.51305 0.28284 0.51435 0.28099 0.51321 0.25201 0.51140 0.28805 0.51100 0.27936 0.51346 0.26817 0.51102 0.27825 0.51263 0.26965 0.51285 0.26506 0.51069 0.27987 0.51107 0.27960 0.51108 0.27779 0.51323 0.26857 0.50373 0.25023 0.50345 0.25091 0.50574 0.25071 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.275098 -0.255049 0.019879 0.322295 -0.533636 -0.483664 0.010588 -0.422677 -0.432012 -0.744302 -0.755611 -0.748673 0.282718 -0.761515 0.182291 0.216839 0.221806 0.196645 0.215741 0.237467 0.204113 0.204661 0.234774 0.200550 0.209640 0.218364 0.210735 0.217720 0.222085 0.209433 0.209328 0.211132 0.218197 0.246041 0.245641 0.243553 0.00000 6.29300330e-01 2.09910185e-01 5.48192667e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5995 0.5335 1.3934 2.1874 -89.4576 -85.6705 -89.8779 -5.1142 -7.6315 -1.4304 -1.1223 2.6648 -1.5425 -5.1142 -7.6315 -1.4304 -36.7148 4.9055 -15.7394 -17.5432 31.9706 28.3364 -3.7460 0.4851 -4.2986 3.2260 -3912.3852 -941.1595 -400.9289 -72.2988 -117.0382 7.5589 0.3911 -10.3660 -2.0035 -797.6169 -777.3423 -229.1237 -11.1872 7.2538 -0.0133 0 -620.1189154 8.144E-9 3.522E-5 -0.8344046,1.981232,-1.1468274,-3.8023137,-5.6738472,-1.063471 C01 [X(C12H22O2)] 0.6293003 0.2099102 0.5481927 @ 0.000128243 -0.000076079 -0.000079249 0.000029012 -0.000021022 0.000002725 -0.000107698 -0.000065127 0.000041527 0.000032003 0.000032172 0.000008548 0.000034097 0.000031996 -0.000009770 0.000001628 0.000018171 -0.000030629 -0.000169685 0.000060501 0.000068825 -0.000032166 0.000057938 -0.000026396 0.000006700 -0.000074980 -0.000025903 0.000048118 0.000015911 -0.000000232 0.000067233 0.000013935 0.000032535 0.000022576 0.000006567 -0.000006165 -0.000021180 0.000036622 0.000009825 -0.000016136 0.000039086 -0.000037115 0.000015569 0.000008071 0.000004555 -0.000004715 -0.000015421 -0.000005086 -0.000010236 -0.000048386 0.000019189 -0.000005873 -0.000010038 -0.000013182 -0.000011224 0.000005982 -0.000008635 -0.000003633 0.000013057 -0.000017865 -0.000000811 0.000006157 0.000005807 -0.000021388 0.000013983 -0.000010938 0.000007036 0.000035564 -0.000008321 0.000001852 0.000013017 -0.000011764 0.000000409 -0.000019852 0.000010183 0.000042987 -0.000015869 0.000006850 0.000007400 0.000004009 0.000020238 -0.000012224 -0.000007098 -0.000001674 0.000003331 -0.000029000 0.000003898 -0.000031919 -0.000037862 0.000006329 -0.000021328 -0.000011933 0.000006810 -0.000000544 0.000003164 0.000014497 -0.000022123 -0.000004192 0.000007798 0.000025026 -0.000006375 0.000034967 -0.000005590 0.000005366 -0.000011175 0.000025252 0.000021964 -0.000001009 176.12719999999996 AuxInfo=1/0/N:14,10,11,12,8,6,9,5,13,3,7,4,2,1/E:(2,3,4)/CRV:9.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s6;s7s8;s4;s4;s4;s1s2;s13;s3;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000089315 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,10,11,12,8,6,9,5,13,3,7,4,2,1/E:(2,3,4)/CRV:9.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s6;s7s8;s4;s4;s4;s1s2;s13;s3;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4909.inp" -scrdir="/scratch/" chk=000089315-Freq.chk nprocshared=8 mem=31GB #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 000089315 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000275 0.000055 0.140567 0.028851 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.090045e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 960.5621833955 184 424 184 55 55 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,10,11,12,8,6,9,5,13,3,7,4,2,1/E:(2,3,4)/CRV:9.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s6;s7s8;s4;s4;s4;s1s2;s13;s3;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337258 0.000000 3.835192 5.210863 0.000000 5.048698 6.632421 1.578365 0.000000 2.429901 4.199867 1.556813 2.619419 0.000000 4.305159 5.507724 1.555958 2.633002 2.534349 0.000000 1.505917 2.791151 2.546965 3.968514 1.533856 2.948765 0.000000 3.848201 4.515087 2.570108 3.998644 2.968273 1.547570 2.517161 0.000000 2.488592 3.323055 3.021547 4.519257 2.552921 2.560513 1.536643 1.547436 0.000000 5.293520 6.807601 2.561924 1.555708 3.076124 3.976437 4.443848 5.125117 5.400752 0.000000 5.398079 7.329796 2.599236 1.552988 3.143447 3.191104 4.575891 4.623272 4.961508 2.527737 0.000000 6.361841 7.689677 2.561017 1.555339 3.969599 3.063943 5.103829 4.464710 5.400563 2.510480 2.527988 0.000000 1.397470 1.253281 4.974174 6.276588 3.691150 5.372289 2.476274 4.608589 3.211413 6.423369 6.755335 7.510307 0.000000 2.390958 2.470247 6.204850 7.365620 4.771346 6.649043 3.798198 5.971457 4.488607 7.398664 7.645653 8.713996 1.514879 0.000000 4.123026 5.042389 1.115207 2.163619 2.167281 2.161469 2.750198 2.772846 3.346662 2.715559 3.519335 2.740439 5.040750 6.380866 0.000000 2.617969 4.738620 2.197875 2.906612 1.107404 2.804966 2.157341 3.361374 2.805008 3.518070 2.840413 4.327506 4.007475 4.850373 3.093703 0.000000 2.638737 4.347415 2.209521 2.841265 1.104266 3.508819 2.158638 3.972878 3.494367 2.693114 3.450771 4.268483 3.781212 4.714677 2.526769 1.782708 0.000000 4.475864 5.981643 2.192003 2.902940 2.807995 1.109373 3.361284 2.176903 2.832249 4.338664 2.875662 3.465428 5.656039 6.775263 3.086648 2.623185 3.827301 0.000000 5.363795 6.390545 2.199417 2.850282 3.503691 1.105029 3.950466 2.175957 3.508829 4.255057 3.516726 2.672814 6.373203 7.698695 2.508067 3.824001 4.369420 1.780464 0.000000 2.120098 2.446316 2.852260 4.287479 2.193261 3.391614 1.107773 2.817648 2.175122 4.566694 5.194323 5.259659 2.576609 4.033623 2.597471 3.090249 2.496789 4.069683 4.215892 0.000000 4.204087 4.391381 2.846955 4.290392 3.389496 2.182617 2.800930 1.109567 2.182229 5.238744 5.216553 4.578936 4.750384 6.218594 2.591691 4.053766 4.218137 3.091627 2.489921 2.647157 0.000000 4.659189 5.198126 3.528380 4.814649 3.970290 2.190405 3.479880 1.106603 2.184080 6.073754 5.265012 5.099241 5.332885 6.629530 3.786044 4.181387 5.017784 2.497609 2.510263 3.823832 1.777203 0.000000 2.767725 2.814967 4.015822 5.556801 3.505135 3.521492 2.178282 2.196698 1.104830 6.362411 6.063550 6.373537 2.991340 4.265216 4.151238 3.809447 4.320110 3.846193 4.349209 2.474614 2.500424 2.540160 0.000000 2.673325 3.960356 3.428739 4.733630 2.816610 2.841759 2.164308 2.188109 1.108116 5.710818 4.819652 5.705557 3.556610 4.560995 4.035903 2.614098 3.802151 2.663312 3.840448 3.080331 3.099168 2.509060 1.790511 0.000000 6.340177 7.903519 3.528443 2.198558 4.119694 4.807576 5.531053 6.077966 6.437110 1.106314 2.795519 2.699207 7.490199 8.405111 3.700848 4.420749 3.726823 5.071803 4.935428 5.672073 6.207315 6.965334 7.425035 6.682998 0.000000 4.744500 6.420011 2.885777 2.221759 2.801799 4.360133 4.188487 5.367981 5.325224 1.104533 2.765612 3.496656 5.880899 6.688357 3.176512 3.117314 2.135509 4.599961 4.870399 4.409330 5.572381 6.358825 6.264688 5.546042 1.780867 0.000000 5.396577 6.561770 2.766983 2.210576 3.353916 4.214236 4.465229 5.161451 5.495277 1.107175 3.505488 2.801616 6.357108 7.427168 2.453657 4.071262 2.891298 4.816808 4.414014 4.313988 5.039201 6.161269 6.345362 6.002955 1.788546 1.789965 0.000000 5.637214 7.534063 2.865754 2.214724 3.516107 2.872404 4.750852 4.311763 4.785746 3.509556 1.105361 2.806796 6.991274 7.913384 3.864298 3.082000 4.099628 2.269520 3.109980 5.459552 5.041931 4.744729 5.877916 4.513703 3.808042 3.802753 4.383455 0.000000 4.819585 6.933040 2.885308 2.215044 2.836644 3.605637 4.283830 4.835208 4.820645 2.787054 1.105332 3.509133 6.203331 6.925425 3.864643 2.270547 3.020018 3.192154 4.197052 5.021627 5.504711 5.530815 5.903726 4.557069 3.169356 2.567080 3.799734 1.789929 0.000000 6.406628 8.352330 3.555966 2.193425 4.152476 4.181765 5.627461 5.664098 6.063810 2.760203 1.106436 2.742214 7.761456 8.599602 4.341303 3.866232 4.289110 3.877958 4.328221 6.189855 6.202473 6.274906 7.164513 5.918143 2.569209 3.080300 3.794172 1.784681 1.783047 0.000000 7.221055 8.641223 3.526381 2.197881 4.797017 4.119940 6.051842 5.556758 6.438591 2.688512 2.806019 1.106330 8.402677 9.537772 3.711122 5.067450 4.938157 4.387934 3.722716 6.216737 5.681965 6.173143 7.434816 6.683546 2.403192 3.701119 3.076999 3.214134 3.804584 2.562767 0.000000 6.489483 7.507353 2.757085 2.210767 4.220718 3.300929 5.144155 4.452442 5.480505 2.812758 3.505438 1.107218 7.497537 8.793418 2.474134 4.815659 4.458496 3.989711 2.801793 5.067312 4.293266 5.129717 6.341889 5.983420 3.109394 3.852290 2.650730 3.808705 4.383818 3.785040 1.788264 0.000000 6.661475 7.985513 2.894378 2.221115 4.348073 2.804254 5.354381 4.229325 5.337666 3.495520 2.756253 1.104610 7.823437 9.050352 3.227924 4.564739 4.875140 3.049145 2.156257 5.611564 4.461506 4.643315 6.298707 5.546056 3.702879 4.382703 3.847176 2.580229 3.804137 3.036673 1.781753 1.789823 0.000000 2.636726 3.194839 6.251410 7.230444 4.746615 6.913834 4.080096 6.458073 5.034928 7.068606 7.461592 8.655753 2.161172 1.103536 6.452286 4.791736 4.462730 7.018712 7.971073 4.328884 6.717670 7.217687 5.010864 5.079500 8.009582 6.244449 7.134085 7.858373 6.659899 8.331320 9.385164 8.778236 9.094438 0.000000 2.676800 3.164430 6.458857 7.602389 5.016275 6.724971 4.096823 6.050013 4.508550 7.793964 7.686471 8.968136 2.158086 1.104096 6.793913 4.869066 5.119391 6.683448 7.802967 4.567410 6.465350 6.577952 4.296902 4.326016 8.779168 7.079915 7.953938 7.837622 6.919748 8.653672 9.797484 9.154772 9.200079 1.777695 0.000000 3.334673 2.624688 7.081391 8.299022 5.711408 7.497637 4.615836 6.682641 5.230246 8.288762 8.671652 9.597856 2.151324 1.099506 7.142426 5.883839 5.629341 7.698295 8.511866 4.661086 6.811199 7.299254 4.817572 5.401183 9.308691 7.602312 8.217828 8.940564 7.984028 9.631544 10.444278 9.592423 9.944407 1.803556 1.801273 0.000000 C12H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,10,11,12,8,6,9,5,13,3,7,4,2,1/E:(2,3,4)/CRV:9.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s6;s7s8;s4;s4;s4;s1s2;s13;s3;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2727561 0.3250130 0.2896959 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= 8256 NPrTT= 40830 LenC2= 7646 LenP2D= 25356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.51D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.707779718360 -619.849204993402 -0.141425275042 -619.939093601372 -0.089888607969 -619.167718253479 0.771375347892 -620.045159516072 -0.877441262593 -620.106160543575 -0.061001027503 -620.118709385919 -0.012548842344 -620.119165555297 -0.000456169378 -620.119210096855 -0.000044541558 -620.118890591829 0.000319505026 -620.118890947981 -0.000000356152 -620.118891011674 -0.000000063692 -620.118891358959 -0.000000347285 -620.118891428385 -0.000000069426 -620.118891429890 -0.000000001506 -620.118891430080 -0.000000000189 -620.118891430078 0.000000000002 -620.118891430 17 6.168716125482e+02 -3.364896733323e+03 1.167344045949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137508. IVT= 123078 IEndB= 123078 NGot= 4160749568 MDV= 4015777781 LenX= 4015777781 LenY= 4015743484 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160749020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024856. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.31D+02 3.63D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 1.56D+01 9.77D-01. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 3.44D-02 2.30D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 1.03D-05 3.60D-04. 46 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 5.54D-10 4.25D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 4.52D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 481 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.808 -1.754 126.597 -0.394 -3.459 113.911 220.900 1.622 202.123 -10.946 -17.800 211.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1457.300S 2017-06-17T12:15:18.000+02:00 -18.79425 -18.75267 -10.02336 -9.95107 -9.91209 -9.90342 -9.90111 -9.89376 -9.89113 -9.89017 -9.88817 -9.87899 -9.87876 -9.87859 -0.99624 -0.92035 -0.76478 -0.72900 -0.69038 -0.66425 -0.65407 -0.61273 -0.61156 -0.56235 -0.55086 -0.51056 -0.49685 -0.46321 -0.43474 -0.42747 -0.41302 -0.40201 -0.39644 -0.39173 -0.38479 -0.38299 -0.37160 -0.35919 -0.35462 -0.34786 -0.33183 -0.32781 -0.32614 -0.31607 -0.31251 -0.30716 -0.29554 -0.28931 -0.28766 -0.28095 -0.26936 -0.26093 -0.25947 -0.24058 -0.21877 -0.03839 0.05455 0.07613 0.09170 0.09889 0.10226 0.10549 0.10991 0.11123 0.12042 0.12336 0.12710 0.13165 0.14039 0.15046 0.15266 0.15747 0.16139 0.16816 0.17350 0.17460 0.18011 0.18284 0.18694 0.18892 0.19838 0.20043 0.20512 0.21990 0.22199 0.22618 0.23105 0.23723 0.24370 0.25014 0.26465 0.26810 0.27214 0.27843 0.28483 0.29570 0.29974 0.31369 0.32019 0.32118 0.33197 0.34997 0.35966 0.36735 0.37736 0.38293 0.39147 0.39682 0.40605 0.41456 0.41808 0.43378 0.45304 0.46288 0.47505 0.48996 0.50148 0.51973 0.52914 0.53310 0.55984 0.56460 0.57884 0.59575 0.63124 0.66941 0.67926 0.70824 0.71662 0.73998 0.78632 0.81008 0.84473 0.86883 0.87809 0.88400 0.89411 0.92760 0.95415 0.96538 0.97170 0.99810 1.01915 1.04125 1.04780 1.06313 1.07564 1.08013 1.09403 1.09853 1.10899 1.12257 1.13682 1.14198 1.14824 1.16662 1.21720 1.21735 1.24510 1.24939 1.27318 1.28666 1.31181 1.32401 1.33057 1.38306 1.47836 1.51320 1.65100 1.77525 22.37828 22.45587 22.55207 22.59060 22.61337 22.64053 22.65166 22.65441 22.66959 22.69060 22.70570 22.71918 41.53095 41.53909 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.275081 -0.255040 0.019941 0.322344 -0.533610 -0.483686 0.010496 -0.422688 -0.431972 -0.744270 -0.755663 -0.748667 0.282711 -0.761528 0.182281 0.216832 0.221801 0.196621 0.215736 0.237483 0.204106 0.204661 0.234784 0.200547 0.209628 0.218355 0.210727 0.217724 0.222095 0.209446 0.209330 0.211125 0.218187 0.246042 0.245644 0.243557 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 O O C C C C C C C C C C C C -0.275081 -0.255040 0.202222 0.322344 -0.094977 -0.071329 0.247979 -0.013921 0.003360 -0.105560 -0.106398 -0.110025 0.282711 -0.026285 0.00000 -6.23034380e-01 -2.25965042e-01 5.48960136e-01 1.61807664e+02 -1.75359679e+00 1.26596515e+02 -3.94003778e-01 -3.45867738e+00 1.13910532e+02 -25.8819 -11.3663 -8.4210 0.0006 0.0009 0.0010 7.4961 39.3277 44.0090 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 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|A|A|A|A|A|A -9.3543 38.2259 43.7374 76.0705 81.8535 113.5776 165.5052 194.0488 210.0719 234.8975 248.5329 258.4284 269.0312 291.3733 318.3505 328.4683 354.2997 379.5816 433.0940 444.4829 456.4337 460.1716 509.9441 523.3862 569.4281 631.2250 740.0464 787.9381 813.6529 860.7940 869.0407 884.9959 909.6353 918.6614 924.4789 933.8654 935.5529 943.6566 986.5212 997.2809 1011.4328 1018.7771 1040.4945 1054.2224 1074.3272 1102.2695 1130.3949 1142.6753 1180.6288 1205.1490 1214.7054 1223.6959 1242.1884 1252.6902 1259.9888 1279.1350 1301.7001 1306.7075 1323.1284 1336.0536 1338.2143 1345.8212 1358.1784 1371.4177 1375.0128 1381.1382 1400.3284 1452.9101 1455.0226 1456.4415 1462.6353 1462.8967 1467.8244 1468.6459 1469.8427 1476.7024 1484.9423 1489.3100 1500.1201 1643.0043 2921.6401 2966.6234 2969.3020 2971.0492 2973.0469 2976.4389 2987.3539 2992.7583 3006.4903 3010.2924 3036.9362 3045.4750 3057.8189 3059.1376 3061.0532 3066.1424 3067.8069 3070.1516 3074.7414 3076.1502 3095.0546 3141.0361 1.0749 5.0680 3.3145 3.2111 2.7966 2.5399 2.8106 2.7410 1.5476 1.4113 2.0859 1.0593 1.6987 2.7172 2.7837 2.0955 3.0104 2.2264 2.5206 3.0791 2.2278 2.3320 2.4956 2.5013 3.1405 4.5284 2.9150 2.0033 3.0707 2.2081 1.9475 1.8881 2.0355 1.7346 1.6556 1.4179 2.1943 2.7398 1.7665 1.9876 1.4290 1.6819 1.6657 1.4482 1.2147 2.5221 2.3050 2.3311 1.6484 3.3494 1.8396 2.4901 2.3780 1.3381 1.3945 1.2846 1.4471 1.2460 1.3534 1.4446 1.4789 1.6085 1.4396 1.2069 1.2065 1.2585 1.2086 1.0644 1.0479 1.0780 1.0740 1.0756 1.0724 1.0593 1.0501 1.0924 1.0535 1.0612 1.0571 9.1463 1.0818 1.0358 1.0367 1.0624 1.0585 1.0396 1.0630 1.0635 1.0367 1.0808 1.0960 1.1002 1.0997 1.1004 1.1001 1.1002 1.0991 1.0994 1.0983 1.0976 1.0973 1.1010 0.0001 0.0044 0.0037 0.0109 0.0110 0.0193 0.0454 0.0608 0.0402 0.0459 0.0759 0.0417 0.0724 0.1359 0.1662 0.1332 0.2226 0.1890 0.2786 0.3584 0.2735 0.2910 0.3824 0.4037 0.6000 1.0631 0.9406 0.7328 1.1977 0.9640 0.8666 0.8713 0.9923 0.8625 0.8337 0.7286 1.1316 1.4375 1.0129 1.1647 0.8613 1.0285 1.0625 0.9483 0.8260 1.8055 1.7353 1.7933 1.3537 2.8662 1.5992 2.1969 2.1619 1.2372 1.3044 1.2384 1.4447 1.2535 1.3960 1.5193 1.5605 1.7165 1.5646 1.3373 1.3439 1.4144 1.3964 1.3238 1.3070 1.3472 1.3537 1.3562 1.3613 1.3461 1.3366 1.4035 1.3687 1.3868 1.4016 14.5470 5.4405 5.3710 5.3856 5.5255 5.5125 5.4266 5.5891 5.6120 5.5213 5.7707 5.9559 6.0121 6.0585 6.0672 6.0731 6.0938 6.0945 6.1058 6.1178 6.1196 6.1932 6.4001 1.3302 0.6402 0.7498 1.2923 1.7213 0.1803 0.9483 5.5609 1.4325 0.1563 0.3259 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