Gaussian 09 GINC-KIMIK2099 CBGUSER 000160274 EM64L-G09RevD.01 4-Sep-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 301.6397999999998 0 1 AuxInfo=1/0/N:16,22,20,21,18,19,12,15,9,11,17,7,14,13,8,10,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36ClOO1O1NCC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s5s7;s6;s3s5s6;s8;s7;s4s9;s1s11;s12s14;s11;s13;s17;s17;s18;s19;s20s21;s9;s9;s5;s12;s2;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2006.inp" -scrdir="/scratch/" chk=000160274.chk nprocshared=8 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 000160274 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 11 11 12 12 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 14 6 27 10 13 8 10 25 7 9 10 8 12 11 13 23 24 14 16 15 26 17 15 28 29 30 31 18 19 20 32 21 33 22 34 22 35 36 1.7279 1.414 0.9714 1.2217 1.229 1.3906 1.3998 1.0121 1.5039 1.5216 1.544 1.3936 1.383 1.3804 1.52 1.0967 1.097 1.3959 1.491 1.3985 1.0844 1.4927 1.407 1.0878 1.0953 1.0955 1.0927 1.376 1.376 1.3949 1.085 1.3949 1.0857 1.3948 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 10 2 2 2 7 7 9 6 6 8 5 5 7 6 6 6 13 13 23 3 3 5 8 8 14 7 7 15 4 4 9 1 1 11 12 12 14 11 11 11 29 29 30 13 13 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 27 10 25 25 7 9 10 9 10 10 8 12 12 7 11 11 13 23 24 23 24 24 5 6 6 14 16 16 15 26 26 9 17 17 11 15 15 14 28 28 29 30 31 30 31 31 18 19 19 20 32 32 21 33 33 22 34 34 22 35 35 21 36 36 108.861 111.3437 124.725 123.9291 109.9524 110.9437 108.4749 113.405 102.3301 111.3369 109.3835 130.2062 120.4101 109.8974 127.4608 122.6417 112.2687 109.3277 110.3925 109.6516 106.5501 108.558 127.1863 125.761 107.0448 117.2328 120.6346 122.1326 118.0889 121.3569 120.5541 122.0796 119.253 118.6673 120.9871 118.2607 120.7521 120.8742 118.725 120.4007 110.1491 110.3864 113.7471 109.0706 107.0292 106.272 118.6108 118.6021 122.7871 118.5952 122.8363 118.5587 118.6117 122.1375 119.2499 120.014 120.0085 119.9771 119.9984 120.0174 119.9841 119.9936 120.0027 120.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 10 10 25 25 8 8 25 25 2 2 9 9 10 10 2 2 2 7 7 7 10 10 10 2 2 7 7 9 9 6 6 12 12 6 6 8 8 5 5 7 7 6 6 23 23 24 24 8 8 16 16 8 8 8 14 14 14 7 7 26 26 4 4 9 9 1 1 11 11 13 13 19 19 13 13 18 18 17 17 32 32 17 17 33 33 18 18 34 34 19 19 35 35 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 7 9 10 7 11 7 11 3 6 3 6 8 12 8 12 8 12 13 23 24 13 23 24 13 23 24 3 5 3 5 3 5 5 11 5 11 15 26 15 26 14 16 14 16 4 17 4 17 4 17 1 15 1 15 29 30 31 29 30 31 14 28 14 28 18 19 18 19 12 28 12 28 20 32 20 32 21 33 21 33 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 36 -168.911 64.8303 -57.7606 -0.1251 179.7724 -179.6003 0.2972 -178.7832 0.2314 0.697 179.7116 115.2843 -64.5589 -119.8604 60.2963 0.1692 -179.674 -55.2339 -177.1537 63.492 -179.5531 58.5271 -60.8272 65.6822 -56.2375 -175.5919 62.608 -116.4246 178.7954 -0.2371 -59.7439 121.2235 -0.0413 -179.9447 179.8199 -0.0835 179.9268 -0.0045 0.0983 -179.833 -179.8655 0.1545 0.02 -179.9599 29.6443 -150.3133 151.3794 -28.5782 -91.3192 88.7232 179.8939 0.0241 -0.1264 -179.9963 -115.4901 124.0027 4.6577 64.5309 -55.9762 -175.3213 -0.0553 -179.9861 179.8766 -0.0542 150.0386 -29.9726 -30.0026 149.9862 -179.8795 0.0502 -0.0062 179.9235 179.9842 -1.1729 -0.0041 178.8388 -179.9721 -0.3352 0.0162 179.6531 -0.0121 179.7435 -178.9051 0.8504 -0.0122 179.9193 -179.6598 0.2717 0.0157 179.9614 -179.7399 0.2058 -0.0034 -179.9491 -179.9349 0.1194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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= 13530 NPrTT= 69138 LenC2= 11472 LenP2D= 36607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.50D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00101 0.00190 0.00570 0.00894 0.01121 0.01501 0.01733 0.01825 0.01930 0.02028 0.02030 0.02076 0.02144 0.02154 0.02157 0.02165 0.02176 0.02196 0.02212 0.02273 0.02305 0.02322 0.02412 0.02543 0.02777 0.03850 0.04723 0.05571 0.05846 0.06693 0.07122 0.07243 0.08711 0.09915 0.12553 0.13048 0.14565 0.15211 0.15627 0.15749 0.15939 0.15983 0.16001 0.16008 0.16024 0.16041 0.16236 0.16998 0.20358 0.21266 0.21973 0.22008 0.22369 0.23000 0.23098 0.23513 0.24500 0.24830 0.25329 0.25481 0.26056 0.27809 0.28795 0.29007 0.30078 0.30814 0.31623 0.33508 0.33864 0.33964 0.34294 0.34782 0.35099 0.35181 0.35257 0.35259 0.35321 0.35429 0.35947 0.36364 0.39144 0.39493 0.40090 0.42609 0.42929 0.43651 0.44303 0.45327 0.45623 0.46138 0.46348 0.46797 0.47333 0.48037 0.49465 0.51115 0.52457 0.55307 0.57960 0.87710 0.91680 RFO step: Lambda=-6.28104919D-09. 1 2 0.00113741 0.00000073 0.00000051 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.46199 2.75113 1.90871 2.37195 2.41278 2.68338 2.64711 1.92787 2.87357 2.95298 2.98365 2.67651 2.64442 2.67109 2.90129 2.08135 2.09510 2.68295 2.86112 2.67892 2.06789 2.82133 2.66569 2.06516 2.09233 2.07929 2.09210 2.68709 2.69092 2.66657 2.06866 2.65828 2.06844 2.67239 2.06960 2.67722 2.06956 2.07057 1.85596 1.95548 2.18537 2.14216 1.90526 1.95099 1.93873 1.97353 1.78419 1.90480 1.91247 2.27644 2.09371 1.90674 2.21534 2.16109 1.96850 1.90686 1.86986 1.96202 1.87627 1.87546 2.19857 2.21899 1.86548 1.99031 2.11104 2.18179 2.07199 2.11301 2.09796 2.07059 2.09368 2.11811 2.07911 2.03904 2.16502 2.08412 2.10937 2.08967 1.93883 1.94440 1.94145 1.87670 1.88005 1.87939 2.15083 2.05447 2.07780 2.10008 2.10850 2.07457 2.10392 2.06040 2.11885 2.09672 2.09201 2.09445 2.09458 2.09400 2.09461 2.09325 2.09410 2.09583 2.90048 0.70392 -1.42833 0.00875 -3.13965 -3.11319 0.02159 3.10127 -0.02305 -0.05940 3.09946 2.03186 -1.07301 -2.06782 1.11049 -0.02250 -3.12737 -0.96765 3.12005 1.09343 -3.12620 0.96149 -1.06512 1.18394 -1.01155 -3.03816 1.15586 -2.00327 -3.09703 0.02703 -1.00300 2.12105 0.01031 -3.12473 3.11964 -0.01540 3.11816 -0.00029 0.01651 -3.10194 -3.13074 0.00109 0.00311 3.13495 0.75624 -2.42823 2.92167 -0.26281 -1.30107 1.79764 -3.13947 0.00774 0.01233 -3.12364 -1.10301 3.08826 0.99117 2.02771 -0.06421 -2.16130 -0.00629 -3.13977 3.11236 -0.02111 3.02853 -0.09892 -0.06962 3.08611 3.14082 -0.00880 -0.00628 3.12729 -3.12710 0.00682 0.00018 3.13410 3.13229 -0.01478 0.00422 3.14033 -0.00389 3.13881 -3.13796 0.00473 -0.00488 3.13486 -3.14081 -0.00107 0.00325 -3.13729 -3.13945 0.00320 0.00113 -3.14152 -3.13861 0.00192 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00007 -0.00002 0.00004 0.00006 0.00008 -0.00007 -0.00004 0.00010 0.00005 0.00004 -0.00001 0.00002 -0.00003 0.00000 -0.00006 -0.00010 -0.00004 -0.00005 0.00001 3.46202 2.75119 1.90873 2.37194 2.41279 2.68337 2.64711 1.92787 2.87357 2.95294 2.98362 2.67652 2.64440 2.67109 2.90127 2.08134 2.09510 2.68296 2.86112 2.67892 2.06789 2.82136 2.66567 2.06516 2.09234 2.07928 2.09211 2.68709 2.69094 2.66657 2.06864 2.65827 2.06844 2.67237 2.06960 2.67722 2.06955 2.07057 1.85591 1.95548 2.18536 2.14218 1.90518 1.95101 1.93868 1.97356 1.78419 1.90488 1.91247 2.27644 2.09371 1.90673 2.21535 2.16108 1.96861 1.90682 1.86987 1.96206 1.87619 1.87541 2.19858 2.21899 1.86548 1.99031 2.11103 2.18180 2.07199 2.11302 2.09794 2.07053 2.09366 2.11819 2.07911 2.03903 2.16503 2.08411 2.10936 2.08969 1.93885 1.94437 1.94145 1.87675 1.88009 1.87932 2.15091 2.05443 2.07776 2.10011 2.10855 2.07450 2.10395 2.06037 2.11886 2.09673 2.09200 2.09445 2.09458 2.09399 2.09461 2.09323 2.09411 2.09584 2.90041 0.70386 -1.42846 0.00884 -3.13964 -3.11351 0.02120 3.10108 -0.02321 -0.05920 3.09969 2.03165 -1.07317 -2.06805 1.11032 -0.02261 -3.12743 -0.96745 3.12014 1.09359 -3.12594 0.96165 -1.06489 1.18413 -1.01146 -3.03801 1.15617 -2.00299 -3.09683 0.02720 -1.00273 2.12130 0.01034 -3.12463 3.11962 -0.01535 3.11810 -0.00040 0.01650 -3.10200 -3.13067 0.00118 0.00310 3.13495 0.75600 -2.42868 2.92150 -0.26318 -1.30134 1.79717 -3.13952 0.00766 0.01227 -3.12373 -1.10134 3.08989 0.99291 2.02939 -0.06257 -2.15955 -0.00637 -3.13976 3.11233 -0.02106 3.02977 -0.09772 -0.06817 3.08753 3.14092 -0.00878 -0.00615 3.12734 -3.12719 0.00686 0.00012 3.13417 3.13230 -0.01471 0.00420 3.14037 -0.00383 3.13889 -3.13803 0.00469 -0.00478 3.13491 -3.14077 -0.00108 0.00327 -3.13732 -3.13945 0.00314 0.00103 -3.14156 -3.13866 0.00193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.005771 0.001137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.193977e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 11 11 12 12 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 14 6 27 10 13 8 10 25 7 9 10 8 12 11 13 23 24 14 16 15 26 17 15 28 29 30 31 18 19 20 32 21 33 22 34 22 35 36 1.832 1.4558 1.01 1.2552 1.2768 1.42 1.4008 1.0202 1.5206 1.5627 1.5789 1.4163 1.3994 1.4135 1.5353 1.1014 1.1087 1.4198 1.514 1.4176 1.0943 1.493 1.4106 1.0928 1.1072 1.1003 1.1071 1.4219 1.424 1.4111 1.0947 1.4067 1.0946 1.4142 1.0952 1.4167 1.0952 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 8 10 2 2 2 7 7 9 6 6 8 5 5 7 6 6 6 13 13 23 3 3 5 8 8 14 7 7 15 4 4 9 1 1 11 12 12 14 11 11 11 29 29 30 13 13 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 27 10 25 25 7 9 10 9 10 10 8 12 12 7 11 11 13 23 24 23 24 24 5 6 6 14 16 16 15 26 26 9 17 17 11 15 15 14 28 28 29 30 31 30 31 31 18 19 19 20 32 32 21 33 33 22 34 34 22 35 35 21 36 36 106.3385 112.0406 125.2126 122.7369 109.1632 111.7835 111.0813 113.0748 102.2263 109.1371 109.5767 130.4307 119.9607 109.2479 126.9297 123.8212 112.7867 109.2548 107.1349 112.4155 107.5026 107.456 125.969 127.1386 106.884 114.0366 120.9536 125.0073 118.7163 121.0664 120.204 118.6362 119.9592 121.359 119.1242 116.8284 124.0467 119.4111 120.8579 119.7294 111.0869 111.4062 111.2371 107.527 107.7191 107.681 123.2335 117.7123 119.0493 120.326 120.8084 118.8642 120.5456 118.0522 121.4014 120.1333 119.8633 120.0033 120.0105 119.9771 120.0123 119.9344 119.9831 120.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 10 10 25 25 8 8 25 25 2 2 9 9 10 10 2 2 2 7 7 7 10 10 10 2 2 7 7 9 9 6 6 12 12 6 6 8 8 5 5 7 7 6 6 23 23 24 24 8 8 16 16 8 8 8 14 14 14 7 7 26 26 4 4 9 9 1 1 11 11 13 13 19 19 13 13 18 18 17 17 32 32 17 17 33 33 18 18 34 34 19 19 35 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 7 9 10 7 11 7 11 3 6 3 6 8 12 8 12 8 12 13 23 24 13 23 24 13 23 24 3 5 3 5 3 5 5 11 5 11 15 26 15 26 14 16 14 16 4 17 4 17 4 17 1 15 1 15 29 30 31 29 30 31 14 28 14 28 18 19 18 19 12 28 12 28 20 32 20 32 21 33 21 33 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 166.185 40.3317 -81.8374 0.5016 -179.8886 -178.3728 1.237 177.6899 -1.3205 -3.4034 177.5862 116.417 -61.479 -118.4775 63.6265 -1.2889 -179.1849 -55.4422 178.7656 62.6489 -179.1182 55.0896 -61.0271 67.8348 -57.9574 -174.074 66.2259 -114.7788 -177.4466 1.5487 -57.4678 121.5275 0.5906 -179.034 178.7421 -0.8825 178.6577 -0.0164 0.9459 -177.7281 -179.3785 0.0626 0.1781 179.6192 43.3296 -139.1274 167.3992 -15.0577 -74.5458 102.9973 -179.8786 0.4435 0.7066 -178.9713 -63.1978 176.9444 56.7898 116.179 -3.6788 -123.8334 -0.3604 -179.8953 178.3254 -1.2095 173.5221 -5.6679 -3.9889 176.821 179.9556 -0.5042 -0.3597 179.1805 -179.1697 0.391 0.0101 179.5709 179.4667 -0.8471 0.2416 179.9279 -0.2227 179.8403 -179.7919 0.2711 -0.2797 179.6144 -179.9553 -0.0612 0.1859 -179.7533 -179.8772 0.1836 0.0649 -179.9959 -179.8292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.6397999999998 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1.10011 0.36950 0.36269 0.36580 1.13246 0.85920 0.97407 0.83656 1.12865 1.07377 1.20132 0.28450 0.30272 0.38261 1.13245 0.85921 0.96931 0.86859 1.33260 1.05089 1.01769 0.43974 0.23104 0.30850 1.15910 0.83107 0.82639 0.72750 1.01232 1.07708 1.05216 0.16193 0.29838 0.27059 1.17430 0.81370 0.73452 0.57166 0.91929 0.85834 0.80011 0.08434 0.05156 0.01736 1.17421 0.81376 0.74972 0.36447 0.88410 0.87857 0.89265 -0.12279 0.05101 -0.07689 1.17425 0.81373 0.76104 0.31645 0.91801 0.82601 0.88881 0.00875 0.11842 0.10812 1.17418 0.81400 0.72394 0.66600 0.86937 0.90692 0.94368 0.07363 0.15293 0.27732 1.17450 0.81389 0.79068 0.23341 0.82698 0.83194 0.84789 0.11218 0.13460 0.20891 1.17422 0.81387 0.74871 0.31307 0.89778 0.86405 0.88453 -0.12720 -0.04037 -0.02535 1.17432 0.81399 0.75154 0.54996 0.90056 0.84741 0.89545 0.14510 0.16834 0.20240 1.17458 0.81366 0.79384 0.35140 0.93525 0.81121 0.73361 0.04521 0.06902 0.12086 1.17434 0.81383 0.74155 0.72107 0.79817 0.88282 0.92141 -0.00299 0.16552 0.17292 1.17432 0.81406 0.74796 0.51213 0.89863 0.86699 0.87173 0.05586 0.21142 0.09642 1.17413 0.81428 0.72259 0.70864 0.93127 0.93094 0.89772 0.21577 0.22701 0.17343 1.17428 0.81380 0.75948 0.39637 0.89616 0.93789 0.81917 -0.03347 -0.24857 0.14084 1.17432 0.81397 0.75299 0.53939 0.91269 0.93974 0.79586 0.12805 0.08170 0.22233 1.17434 0.81395 0.75563 0.54231 0.88338 0.96910 0.78515 0.06969 0.20732 0.17314 1.17437 0.81407 0.75448 0.51783 0.88964 0.94809 0.78938 0.01759 0.16465 0.18752 1.17438 0.81410 0.75656 0.51551 0.90337 0.92990 0.79219 0.12707 0.01032 0.20692 1.17440 0.81410 0.75915 0.51275 0.90414 0.92655 0.78897 0.14748 -0.00841 0.21263 0.51277 0.22530 0.50828 0.22792 0.49192 0.19232 0.51822 0.22107 0.47560 0.14353 0.51567 0.23115 0.50911 0.23177 0.50929 0.23619 0.51978 0.27723 0.52212 0.22416 0.51420 0.20460 0.52033 0.24244 0.51978 0.23992 0.51967 0.24033 0.6403 -3.3740 -3.0897 4.6195 -124.1820 -133.3011 -133.1236 -10.8522 0.4984 -8.0531 6.0202 -3.0989 -2.9213 -10.8522 0.4984 -8.0531 244.7531 15.2619 1.9120 51.7617 22.6339 -56.9528 18.2412 5.2137 6.8958 23.8733 -9794.3734 -1383.7304 -976.2312 -322.4146 -296.7416 -249.7660 10.1577 -24.3403 -44.6838 -1830.9544 -1818.2184 -373.9146 -42.1010 -48.3542 -59.8287 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 0 301.6397999999998 AuxInfo=1/0/N:16,22,20,21,18,19,12,15,9,11,17,7,14,13,8,10,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36ClOO1O1NCC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s5s7;s6;s3s5s6;s8;s7;s4s9;s1s11;s12s14;s11;s13;s17;s17;s18;s19;s20s21;s9;s9;s5;s12;s2;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.794798 0.000000 7.623165 3.151529 0.000000 8.994685 2.687063 3.325178 0.000000 5.341929 3.386024 2.367084 4.860685 0.000000 6.114002 1.455837 2.541913 2.925464 2.395783 0.000000 4.613557 2.425937 3.640015 4.383723 2.312659 1.520629 0.000000 4.085968 3.379496 3.545419 5.286047 1.419983 2.400344 1.416347 0.000000 6.970517 2.499964 3.115849 2.422024 3.505089 1.562650 2.572317 3.532276 0.000000 6.424517 2.503178 1.255180 3.506111 1.400789 1.578880 2.412896 2.339110 2.559767 0.000000 2.811368 4.636791 4.853668 6.675055 2.534989 3.762221 2.496514 1.413481 4.803595 3.702468 0.000000 4.103822 3.173639 5.005432 5.176698 3.631852 2.651520 1.399365 2.438010 3.329593 3.799234 2.902253 0.000000 8.450550 2.989475 3.077756 1.276786 4.393182 2.580191 3.937135 4.781172 1.535297 3.128952 6.137840 4.766802 0.000000 1.832007 5.010191 5.911915 7.165552 3.742581 4.282462 2.782707 2.376645 5.183669 4.682038 1.419754 2.442035 6.643297 0.000000 2.771060 4.454490 6.007084 6.567779 4.192426 3.894518 2.423669 2.787947 4.622255 4.755019 2.499620 1.417622 6.104978 1.410623 0.000000 3.200364 5.811430 5.379234 7.742774 3.049766 4.924931 3.874237 2.547880 5.976192 4.430155 1.514038 4.415538 7.189872 2.602755 3.908598 0.000000 9.436650 4.459488 3.756745 2.400636 5.272022 3.871726 5.123215 5.799136 2.640422 4.082147 7.104676 5.965504 1.492984 7.681226 7.226786 8.025840 0.000000 9.295514 5.343178 4.411086 3.704090 5.520851 4.437242 5.398859 5.950903 3.074890 4.585537 7.109512 6.160956 2.564744 7.652195 7.272023 7.961341 1.421949 0.000000 10.765858 5.294852 4.424068 2.799488 6.318442 4.974429 6.349519 6.996747 3.916035 5.037154 8.346203 7.231495 2.496797 8.986050 8.535060 9.204935 1.423975 2.452752 0.000000 10.495599 6.711383 5.484480 4.856005 6.710428 5.820842 6.767963 7.225553 4.485762 5.819783 8.333121 7.528479 3.847469 8.913993 8.588231 9.072733 2.457506 1.411086 2.825989 0.000000 11.812940 6.669448 5.489971 4.205127 7.375365 6.236144 7.544029 8.103809 5.096473 6.177048 9.405401 8.423495 3.800521 10.077776 9.677190 10.176042 2.458165 2.829521 1.406703 2.450813 0.000000 11.693635 7.283035 5.952524 5.058713 7.549699 6.595808 7.727153 8.206815 5.329125 6.515255 9.402681 8.555894 4.330737 10.048813 9.703843 10.119409 2.838994 2.448382 2.445294 1.414166 1.416724 0.000000 6.732939 3.435287 3.331772 3.333149 3.428910 2.188630 2.780829 3.454028 1.101402 2.762405 4.595714 3.543672 2.204503 5.031457 4.633514 5.659727 2.760458 2.667177 4.161136 4.020404 5.131726 5.077721 0.000000 6.963035 2.745304 4.163640 2.809946 4.314295 2.166079 2.796475 4.020779 1.108679 3.504903 5.153116 3.069404 2.147124 5.234146 4.399222 6.477041 3.217033 3.587046 4.445316 4.959101 5.609367 5.823654 1.781811 0.000000 5.629706 4.289953 2.694904 5.630625 1.020185 3.379770 3.292005 2.174336 4.415318 2.132747 2.872907 4.552905 5.170715 4.241449 4.934543 2.849604 5.901432 6.088187 6.860186 7.161344 7.822666 7.959503 4.239992 5.284341 0.000000 4.954251 3.177995 5.482243 4.954802 4.488281 2.958421 2.176250 3.437893 3.325116 4.373312 3.996211 1.094280 4.646822 3.436242 2.183560 5.509350 5.879342 6.154348 7.095804 7.523963 8.308846 8.498397 3.724392 2.728462 5.462358 0.000000 7.762285 1.010047 3.105844 1.803642 3.987151 1.991727 3.274175 4.206360 2.506505 2.833843 5.531799 4.037086 2.439796 5.959498 5.376759 6.654287 3.886254 4.964933 4.528822 6.271051 5.928733 6.679104 3.543853 2.801239 4.832433 3.906600 0.000000 2.862770 5.251096 7.048791 7.326823 5.284816 4.822403 3.422588 3.880363 5.416458 5.803130 3.473532 2.189332 6.891102 2.170968 1.092836 4.773141 8.008449 8.020843 9.322062 9.319918 10.457246 10.459389 5.447196 5.012182 6.020307 2.528750 6.148020 0.000000 3.909707 5.804549 5.276114 7.826838 3.086963 5.112247 4.235366 2.893745 6.340163 4.444261 2.173587 4.906665 7.423146 3.303850 4.525643 1.107212 8.322305 8.412216 9.399285 9.537811 10.413094 10.479052 6.161418 6.910517 2.703047 5.974111 6.631196 5.409774 0.000000 2.632649 6.718064 6.471875 8.731560 4.129631 5.861779 4.667157 3.461552 6.869395 5.493848 2.172335 4.947370 8.157006 2.734519 4.142944 1.100312 8.991677 8.853580 10.211725 9.947999 11.168507 11.051675 6.516215 7.270668 3.943377 6.023658 7.603664 4.816391 1.780557 0.000000 3.986365 6.135940 5.172654 7.743545 3.006704 5.071244 4.210758 2.853864 5.935056 4.366164 2.175382 4.919520 7.069709 3.347213 4.565814 1.107094 7.720052 7.524062 8.883181 8.523416 9.738676 9.579092 5.457126 6.549967 2.614228 5.997589 6.878140 5.468113 1.788215 1.782214 0.000000 8.387637 5.187225 4.448597 4.078797 5.070189 4.090497 4.783767 5.309458 2.734190 4.344190 6.353546 5.447301 2.817804 6.812659 6.449863 7.234600 2.194253 1.094685 3.453241 2.163528 3.924047 3.432146 2.013167 3.175332 5.675783 5.504558 5.009894 7.170039 7.792904 8.059450 6.802891 0.000000 11.036693 5.044218 4.426605 2.426637 6.473697 5.020777 6.489306 7.182952 4.188549 5.109731 8.577400 7.379927 2.656988 9.220869 8.734270 9.459248 2.166051 3.434013 1.094573 3.920276 2.186642 3.447108 4.671783 4.682853 7.027876 7.197640 4.156161 9.521837 9.546717 10.492458 9.229969 4.346575 0.000000 10.595651 7.479748 6.202511 5.829524 7.164968 6.460485 7.228533 7.602409 5.126781 6.440773 8.584233 7.917941 4.735605 9.126313 8.856250 9.258451 3.448517 2.174767 3.921174 1.095187 3.443545 2.179044 4.475006 5.546898 7.566639 7.959086 7.136302 9.548116 9.814821 10.062145 8.634929 2.484877 5.015446 0.000000 12.822025 7.413154 6.209309 4.850366 8.242108 7.114834 8.482828 9.037188 6.055786 7.005106 10.364425 9.382767 4.668371 11.068018 10.664558 11.107214 3.449670 3.924677 2.172027 3.443176 1.095163 2.181424 6.170367 6.555738 8.648887 9.242104 6.597133 11.449572 11.281797 12.122094 10.672582 5.019187 2.524253 4.348487 0.000000 12.626738 8.375425 6.925220 6.128433 8.518289 7.669033 8.770650 9.201116 6.401375 7.529808 10.360515 9.592970 5.426326 11.021445 10.707479 11.015702 3.934692 3.440358 3.437854 2.179251 2.182622 1.095700 6.090790 6.879110 8.868537 9.542823 7.765984 11.452942 11.390403 11.931217 10.413964 4.332858 4.355947 2.509387 2.513725 0.000000 0.6191494 0.1124741 0.1103863 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= 243 243 243 243 243 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 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 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 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 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= 13530 NPrTT= 69138 LenC2= 11415 LenP2D= 36262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.99D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 243 243 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1394.96321948115 -1394.91041940663 0.052800074523 -1395.24741377072 -0.336994364097 -1395.19615238093 0.051261389797 -1395.38308960105 -0.186937220128 -1395.40455161838 -0.021462017331 -1395.40553385049 -0.000982232106 -1395.40576171385 -0.000227863356 -1395.40579431998 -0.000032606134 -1395.40579634514 -0.000002025160 -1395.40578573180 0.000010613341 -1395.40578595963 -0.000000227831 -1395.40578598789 -0.000000028263 -1395.40578620097 -0.000000213073 -1395.40578623384 -0.000000032870 -1395.40578623547 -0.000000001631 -1395.40578623567 -0.000000000206 -1395.40578623567 0.000000000003 -1395.40578623573 -0.000000000061 -1395.40578624 19 1.391280952699e+03 -6.939804110684e+03 2.320905753055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795838. IVT= 218814 IEndB= 218814 NGot= 2818572288 MDV= 2277263619 LenX= 2277263619 LenY= 2277197642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.51901707e-01 -1.32743991e+00 -1.21558556e+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 35 36 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038104615 -0.013707943 -0.010883475 -0.029544240 0.005065000 0.028507168 0.033480391 0.033279595 -0.016506506 0.004977041 0.046918966 0.028502938 0.010832431 0.010130272 -0.005769969 -0.005673666 -0.007791353 -0.003618074 0.011702013 -0.001310383 0.008273179 0.000309869 -0.003841240 0.004997855 0.007326016 -0.005223745 -0.008380032 -0.027607624 -0.022020704 -0.001011535 -0.011249924 0.005651479 -0.017452072 0.003612277 -0.001745370 0.002806800 0.006629196 -0.028994527 -0.022268699 0.032660444 0.001748224 0.022426239 -0.009317534 -0.009469161 0.005369188 -0.005649175 0.000846501 -0.006574831 -0.041376608 0.012842627 0.018751010 0.006149451 -0.028649997 -0.007157621 0.023676149 0.017532641 -0.008639850 0.000381428 -0.015165809 -0.000347807 0.008637671 0.009459330 -0.003506517 0.010333956 -0.005646173 -0.005855547 0.000312679 -0.005728365 -0.002450871 -0.005055041 -0.005349263 0.004714618 0.000391590 0.005149966 -0.004159316 0.002523949 -0.001822387 0.005809863 0.023526093 0.010189367 0.001808782 -0.004495783 -0.003006308 0.000777002 -0.007491940 0.001564563 -0.001613026 -0.005729787 -0.003169150 -0.003930568 0.004603616 0.004471807 -0.002259246 -0.006461441 -0.001571025 0.002329552 -0.004970925 0.004695498 0.003439237 0.000939437 -0.006405033 -0.000653441 0.004593555 0.003729144 -0.002401892 0.005129050 -0.002657042 -0.003072537 0.046918966 0.013840914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1395.43378497269 -1395.43388795578 -0.000102983087 -1395.43401218668 -0.000124230895 -1395.43401047490 0.000001711778 -1395.43401294932 -0.000002474420 -1395.43401296934 -0.000000020018 -1395.43401305852 -0.000000089181 -1395.43401306017 -0.000000001649 -1395.43401306066 -0.000000000494 -1395.43401306071 -0.000000000048 -1395.43401306074 -0.000000000028 -1395.43401306 11 1.389615240808e+03 -6.872738471569e+03 2.288393002341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795838. IVT= 218814 IEndB= 218814 NGot= 2818572288 MDV= 2277263619 LenX= 2277263619 LenY= 2277197642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708998 -18.773804 -18.758688 -18.752524 -14.055855 -10.015392 -10.010996 -9.988357 -9.976596 -9.968765 -9.943693 -9.936597 -9.933931 -9.931847 -9.931022 -9.928628 -9.926075 -9.925987 -9.924962 -9.924549 -9.922986 -9.912614 -9.188035 -7.013652 -7.000140 -6.999809 -0.976026 -0.967210 -0.926067 -0.893917 -0.815426 -0.798910 -0.767413 -0.741208 -0.721488 -0.705613 -0.696711 -0.679339 -0.644012 -0.635397 -0.590999 -0.575553 -0.566581 -0.546867 -0.532664 -0.515128 -0.491242 -0.480431 -0.471423 -0.446436 -0.437378 -0.433627 -0.427867 -0.420307 -0.412792 -0.401419 -0.394929 -0.394591 -0.392320 -0.385919 -0.379404 -0.373980 -0.371007 -0.359587 -0.350573 -0.343636 -0.340479 -0.334184 -0.329620 -0.323478 -0.318769 -0.309538 -0.287676 -0.274639 -0.274457 -0.250321 -0.246830 -0.245754 -0.230151 -0.221507 -0.208680 -0.204193 -0.113882 -0.071373 -0.057825 -0.053387 -0.023522 -0.022992 -0.019838 0.043065 0.061708 0.076547 0.085672 0.093560 0.096745 0.097008 0.109526 0.113752 0.119149 0.122761 0.127629 0.130051 0.139182 0.144849 0.151470 0.156976 0.160734 0.164645 0.173457 0.175366 0.183173 0.191232 0.199515 0.209720 0.213424 0.220283 0.224978 0.233106 0.239593 0.252227 0.256750 0.261632 0.266698 0.273195 0.274523 0.281894 0.287271 0.295247 0.304872 0.306116 0.319869 0.320230 0.328799 0.338707 0.342822 0.345532 0.351552 0.354553 0.360513 0.361811 0.366033 0.370839 0.375265 0.379809 0.386885 0.394361 0.396007 0.399803 0.406437 0.414694 0.422735 0.424849 0.432805 0.440630 0.448395 0.456925 0.463419 0.471150 0.484932 0.489333 0.492155 0.501709 0.520525 0.522907 0.525065 0.547313 0.562732 0.563914 0.590283 0.594512 0.604334 0.608589 0.612252 0.632577 0.638440 0.649434 0.668690 0.680786 0.692229 0.699530 0.711621 0.727742 0.734917 0.737718 0.752069 0.777587 0.798468 0.807114 0.835797 0.840717 0.852751 0.863229 0.872592 0.883020 0.893719 0.906652 0.918783 0.926127 0.931896 0.939774 0.970203 0.971201 1.006013 1.011278 1.017955 1.030139 1.051207 1.063969 1.088247 1.101448 1.115347 1.125837 1.129622 1.154741 1.167001 1.175792 1.199412 1.210038 1.226257 1.270188 1.291371 1.302538 1.346014 1.394536 1.433530 1.464829 1.481873 1.666708 1.726711 1.765007 5.875069 5.909719 5.919943 8.837520 22.261182 22.339683 22.469400 22.483869 22.534186 22.549074 22.565818 22.578273 22.607062 22.631113 22.658997 22.661768 22.667219 22.689554 22.710511 22.755718 22.795030 31.494154 41.533382 41.557307 41.563305 217.743684 137.016858 29.116728 29.116976 29.117236 22.043949 15.955844 15.956129 15.958347 15.956077 15.953085 15.954759 15.953436 15.954521 15.956003 15.954269 15.955517 15.954036 15.955522 15.951757 15.954419 15.954783 15.955804 21.398118 20.479308 20.497431 20.497332 2.406047 2.574845 2.557529 2.066833 1.960743 1.513752 2.193928 1.813375 1.594212 1.671529 1.622587 1.783321 1.548807 1.850992 1.590636 1.558570 1.484326 1.698559 1.678971 1.435724 1.559171 1.266731 1.417609 1.420351 1.474040 1.421790 1.391690 1.431754 1.399236 1.269323 1.331261 1.296799 1.520860 1.684758 1.693344 1.667820 1.726500 1.723073 1.196586 1.270359 1.455414 1.507362 1.566278 1.614079 1.432717 1.781267 2.164788 1.906406 2.217238 1.280078 1.723834 1.800387 1.667049 2.361666 1.929926 2.112547 1.766624 1.913191 1.388210 1.545996 2.470233 2.071916 1.804253 1.343843 1.404343 1.554184 1.691313 1.449448 1.431592 1.218463 1.394134 1.278818 1.508773 1.313604 1.690622 1.260347 1.441946 1.673349 1.406488 1.432629 1.461840 1.640668 1.187715 1.544374 1.663441 1.525050 1.275182 1.480833 1.438302 1.542494 1.413819 1.305411 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158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22402 0.97470 1.01004 1.08743 0.93057 1.78515 1.79979 1.80260 0.22882 0.22788 0.22738 0.69766 0.88196 0.92058 0.63997 0.92140 0.95700 1.13235 0.85941 0.94420 0.92878 1.13965 1.18197 1.11551 0.33824 0.40883 0.38355 1.13253 0.85914 0.97756 0.85160 1.11008 1.03947 1.22413 0.29409 0.32621 0.38903 1.13251 0.85918 0.96950 0.88503 1.31037 1.03069 1.03221 0.45715 0.26676 0.31910 1.15914 0.83107 0.82581 0.74123 1.00210 1.09144 1.02801 0.15019 0.35619 0.24748 1.17442 0.81374 0.73072 0.60688 0.89804 0.81994 0.80562 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0.81400 0.75759 0.55820 0.89706 0.89776 0.80505 0.04103 0.19698 0.19039 1.17441 0.81411 0.75481 0.52798 0.89882 0.89123 0.81714 -0.01859 0.17378 0.20563 1.17441 0.81413 0.75551 0.53480 0.92740 0.87369 0.80568 0.12544 0.07530 0.13913 1.17445 0.81412 0.76057 0.53487 0.92126 0.86668 0.80149 0.11196 0.05644 0.17972 0.51308 0.24892 0.50286 0.23164 0.48753 0.17911 0.51319 0.22807 0.45735 0.16407 0.51130 0.23144 0.50627 0.25199 0.50578 0.23655 0.50745 0.26173 0.51737 0.25964 0.50917 0.20840 0.51516 0.25125 0.51486 0.24796 0.51495 0.24845 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 Cl O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.060771 -0.432495 -0.203845 -0.262489 -0.432671 -0.030192 0.370831 0.100196 -0.592283 0.079830 0.468140 -0.426401 0.192610 -0.318033 -0.265091 -0.806194 0.312327 -0.349071 -0.332468 -0.239317 -0.225508 -0.221571 0.238004 0.265497 0.333362 0.258738 0.378579 0.257259 0.241744 0.257673 0.230815 0.222982 0.282433 0.233597 0.237188 0.236593 0.00000 7.05716420e-01 -1.55719865e+00 -1.12019823e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7938 -3.9580 -2.8473 5.1952 -123.2324 -138.8204 -130.0673 -10.0503 1.8315 -4.3568 7.4743 -8.1137 0.6394 -10.0503 1.8315 -4.3568 323.2124 22.0755 0.0064 53.9020 28.6112 -51.5732 14.4753 -5.3759 -2.7630 40.4621 -10127.3533 -1214.4897 -1135.9691 -367.2238 -142.0352 -300.8543 -19.6910 40.3111 -86.6447 -1957.8522 -1888.0464 -374.3719 5.2695 -24.4054 -106.4908 0 -1395.4340131 7.035E-9 5.755E-6 5.5569707,-6.032361,0.4753903,-7.472184,1.3616934,-3.2391634 C01 [X(C17H14Cl1N1O3)] 0.7057164 -1.5571986 -1.1201982 @ -0.000000747 0.000004129 0.000002085 -0.000008477 0.000004997 0.000004119 -0.000003545 -0.000005512 0.000001308 -0.000004853 0.000005166 0.000005298 -0.000001367 0.000006044 0.000010884 0.000006169 -0.000013678 -0.000017115 -0.000000580 -0.000003159 0.000011277 -0.000002644 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-0.000001547 -0.000001718 -0.000004170 -0.000002002 -0.000001362 -0.000001999 301.6397999999998 AuxInfo=1/0/N:16,22,20,21,18,19,12,15,9,11,17,7,14,13,8,10,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36ClOO1O1NCC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s5s7;s6;s3s5s6;s8;s7;s4s9;s1s11;s12s14;s11;s13;s17;s17;s18;s19;s20s21;s9;s9;s5;s12;s2;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000160274 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H14ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.6397999999998 0 1 AuxInfo=1/0/N:16,22,20,21,18,19,12,15,9,11,17,7,14,13,8,10,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36ClOO1O1NCC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s5s7;s6;s3s5s6;s8;s7;s4s9;s1s11;s12s14;s11;s13;s17;s17;s18;s19;s20s21;s9;s9;s5;s12;s2;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24541.inp" -scrdir="/scratch/" chk=000160274-Freq.chk nprocshared=12 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 000160274 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000133 0.000045 0.102875 0.028727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.170066e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1799.2962126249 256 596 256 82 82 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 0 301.6397999999998 AuxInfo=1/0/N:16,22,20,21,18,19,12,15,9,11,17,7,14,13,8,10,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36ClOO1O1NCC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s5s7;s6;s3s5s6;s8;s7;s4s9;s1s11;s12s14;s11;s13;s17;s17;s18;s19;s20s21;s9;s9;s5;s12;s2;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.794797 0.000000 7.623165 3.151529 0.000000 8.994686 2.687064 3.325178 0.000000 5.341929 3.386023 2.367084 4.860685 0.000000 6.114002 1.455837 2.541913 2.925465 2.395782 0.000000 4.613557 2.425936 3.640015 4.383723 2.312659 1.520629 0.000000 4.085968 3.379495 3.545419 5.286047 1.419983 2.400343 1.416347 0.000000 6.970516 2.499964 3.115849 2.422025 3.505088 1.562650 2.572317 3.532276 0.000000 6.424517 2.503178 1.255181 3.506111 1.400789 1.578880 2.412895 2.339110 2.559766 0.000000 2.811368 4.636791 4.853668 6.675056 2.534989 3.762221 2.496515 1.413481 4.803595 3.702468 0.000000 4.103822 3.173638 5.005432 5.176699 3.631852 2.651520 1.399365 2.438009 3.329592 3.799233 2.902254 0.000000 8.450550 2.989475 3.077757 1.276787 4.393182 2.580191 3.937134 4.781172 1.535297 3.128951 6.137841 4.766802 0.000000 1.832007 5.010191 5.911916 7.165553 3.742581 4.282463 2.782708 2.376646 5.183669 4.682038 1.419755 2.442035 6.643297 0.000000 2.771059 4.454489 6.007085 6.567780 4.192426 3.894519 2.423669 2.787947 4.622255 4.755019 2.499620 1.417622 6.104978 1.410624 0.000000 3.200364 5.811429 5.379234 7.742775 3.049767 4.924931 3.874238 2.547881 5.976192 4.430156 1.514037 4.415538 7.189872 2.602755 3.908598 0.000000 9.436650 4.459488 3.756744 2.400636 5.272022 3.871725 5.123214 5.799135 2.640422 4.082146 7.104676 5.965503 1.492984 7.681226 7.226786 8.025840 0.000000 9.295514 5.343178 4.411086 3.704091 5.520852 4.437242 5.398859 5.950903 3.074891 4.585537 7.109513 6.160956 2.564744 7.652196 7.272024 7.961342 1.421950 0.000000 10.765858 5.294852 4.424068 2.799488 6.318442 4.974429 6.349519 6.996747 3.916035 5.037153 8.346204 7.231495 2.496797 8.986050 8.535061 9.204936 1.423975 2.452753 0.000000 10.495599 6.711383 5.484479 4.856005 6.710428 5.820842 6.767963 7.225553 4.485763 5.819783 8.333122 7.528479 3.847469 8.913994 8.588232 9.072734 2.457506 1.411085 2.825989 0.000000 11.812940 6.669448 5.489971 4.205126 7.375364 6.236144 7.544029 8.103808 5.096473 6.177047 9.405401 8.423494 3.800521 10.077776 9.677190 10.176042 2.458165 2.829520 1.406703 2.450812 0.000000 11.693635 7.283035 5.952523 5.058713 7.549699 6.595809 7.727153 8.206815 5.329125 6.515255 9.402682 8.555894 4.330737 10.048814 9.703844 10.119410 2.838994 2.448382 2.445294 1.414166 1.416724 0.000000 6.732939 3.435287 3.331772 3.333150 3.428910 2.188630 2.780830 3.454028 1.101403 2.762405 4.595715 3.543672 2.204502 5.031458 4.633515 5.659728 2.760457 2.667177 4.161136 4.020403 5.131725 5.077721 0.000000 6.963035 2.745303 4.163639 2.809947 4.314294 2.166079 2.796474 4.020779 1.108679 3.504902 5.153116 3.069404 2.147124 5.234146 4.399222 6.477041 3.217033 3.587047 4.445316 4.959102 5.609367 5.823654 1.781811 0.000000 5.629706 4.289953 2.694904 5.630625 1.020185 3.379769 3.292005 2.174337 4.415317 2.132747 2.872907 4.552904 5.170715 4.241449 4.934544 2.849605 5.901431 6.088187 6.860185 7.161344 7.822665 7.959503 4.239991 5.284341 0.000000 4.954251 3.177994 5.482243 4.954802 4.488280 2.958421 2.176250 3.437893 3.325116 4.373312 3.996212 1.094280 4.646822 3.436242 2.183560 5.509350 5.879342 6.154349 7.095804 7.523963 8.308846 8.498397 3.724392 2.728461 5.462357 0.000000 7.762285 1.010048 3.105844 1.803642 3.987151 1.991728 3.274175 4.206360 2.506505 2.833843 5.531799 4.037086 2.439795 5.959499 5.376760 6.654288 3.886253 4.964933 4.528822 6.271050 5.928732 6.679103 3.543853 2.801239 4.832432 3.906600 0.000000 2.862770 5.251095 7.048791 7.326824 5.284816 4.822404 3.422589 3.880363 5.416458 5.803130 3.473533 2.189333 6.891102 2.170968 1.092836 4.773141 8.008449 8.020844 9.322062 9.319919 10.457247 10.459390 5.447197 5.012182 6.020307 2.528750 6.148021 0.000000 3.909707 5.804549 5.276114 7.826839 3.086964 5.112247 4.235366 2.893746 6.340162 4.444261 2.173586 4.906665 7.423147 3.303850 4.525643 1.107212 8.322305 8.412217 9.399285 9.537812 10.413094 10.479053 6.161419 6.910517 2.703048 5.974111 6.631196 5.409774 0.000000 2.632649 6.718064 6.471874 8.731560 4.129631 5.861778 4.667157 3.461552 6.869394 5.493847 2.172334 4.947370 8.157005 2.734519 4.142944 1.100311 8.991677 8.853580 10.211724 9.947998 11.168507 11.051675 6.516215 7.270667 3.943378 6.023657 7.603664 4.816391 1.780557 0.000000 3.986366 6.135940 5.172654 7.743545 3.006704 5.071244 4.210759 2.853865 5.935055 4.366164 2.175382 4.919520 7.069708 3.347213 4.565814 1.107094 7.720052 7.524062 8.883180 8.523416 9.738676 9.579092 5.457126 6.549967 2.614228 5.997589 6.878140 5.468114 1.788215 1.782214 0.000000 8.387637 5.187225 4.448597 4.078797 5.070189 4.090498 4.783767 5.309458 2.734190 4.344190 6.353547 5.447301 2.817804 6.812660 6.449863 7.234600 2.194253 1.094686 3.453242 2.163528 3.924047 3.432146 2.013166 3.175333 5.675783 5.504558 5.009894 7.170040 7.792905 8.059450 6.802891 0.000000 11.036692 5.044218 4.426604 2.426636 6.473696 5.020777 6.489306 7.182951 4.188549 5.109730 8.577400 7.379926 2.656988 9.220869 8.734270 9.459248 2.166051 3.434014 1.094573 3.920276 2.186643 3.447108 4.671783 4.682852 7.027875 7.197639 4.156160 9.521837 9.546717 10.492458 9.229969 4.346576 0.000000 10.595651 7.479748 6.202510 5.829524 7.164968 6.460485 7.228533 7.602409 5.126781 6.440773 8.584233 7.917941 4.735605 9.126314 8.856250 9.258451 3.448518 2.174766 3.921174 1.095188 3.443545 2.179044 4.475006 5.546898 7.566639 7.959086 7.136302 9.548117 9.814821 10.062144 8.634929 2.484877 5.015446 0.000000 12.822025 7.413154 6.209309 4.850365 8.242109 7.114835 8.482828 9.037188 6.055787 7.005106 10.364425 9.382767 4.668371 11.068018 10.664558 11.107214 3.449670 3.924677 2.172027 3.443175 1.095163 2.181424 6.170367 6.555738 8.648886 9.242104 6.597132 11.449572 11.281798 12.122094 10.672582 5.019188 2.524254 4.348487 0.000000 12.626738 8.375425 6.925220 6.128433 8.518289 7.669033 8.770650 9.201116 6.401375 7.529807 10.360515 9.592970 5.426326 11.021445 10.707479 11.015703 3.934692 3.440358 3.437854 2.179250 2.182622 1.095700 6.090789 6.879110 8.868536 9.542822 7.765983 11.452942 11.390404 11.931217 10.413963 4.332858 4.355947 2.509386 2.513725 0.000000 C17H14ClNO3 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 0 301.6397999999998 AuxInfo=1/0/N:16,22,20,21,18,19,12,15,9,11,17,7,14,13,8,10,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36ClOO1O1NCC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s5s7;s6;s3s5s6;s8;s7;s4s9;s1s11;s12s14;s11;s13;s17;s17;s18;s19;s20s21;s9;s9;s5;s12;s2;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6191495 0.1124741 0.1103863 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= 13530 NPrTT= 69138 LenC2= 11415 LenP2D= 36262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.99D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1395.02144162374 -1394.87497085920 0.146470764543 -1395.27250953434 -0.397538675144 -1395.23503311136 0.037476422980 -1395.39039146296 -0.155358351597 -1395.43268258760 -0.042291124636 -1395.43375857144 -0.001075983842 -1395.43402435554 -0.000265784098 -1395.43407282282 -0.000048467277 -1395.43403357069 0.000039252126 -1395.43403009531 0.000003475375 -1395.43403444169 -0.000004346376 -1395.43403437449 0.000000067199 -1395.43403447219 -0.000000097702 -1395.43403447523 -0.000000003043 -1395.43403447554 -0.000000000301 -1395.43403447559 -0.000000000057 -1395.43403447558 0.000000000013 -1395.43403448 18 1.389615110601e+03 -6.872737840621e+03 2.288392482920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549797282. IVT= 220258 IEndB= 220258 NGot= 2818572288 MDV= 2277262175 LenX= 2277262175 LenY= 2277196198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587888. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 5.84D+02 1.18D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.53D+02 2.39D+00. 108 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 4.73D-01 8.07D-02. 108 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 3.30D-04 2.45D-03. 90 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 8.38D-08 2.25D-05. 14 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.25D-11 2.89D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 3.25D-15 6.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 539 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.260 -6.951 170.416 -24.815 -4.752 157.401 519.129 -28.822 365.792 -74.824 -8.929 307.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2895.600S Tue Sep 5 17:46:23 2017 -100.70901 -18.77380 -18.75870 -18.75252 -14.05588 -10.01541 -10.01099 -9.98835 -9.97660 -9.96877 -9.94370 -9.93660 -9.93393 -9.93185 -9.93102 -9.92863 -9.92608 -9.92599 -9.92497 -9.92455 -9.92299 -9.91262 -9.18804 -7.01366 -7.00015 -6.99982 -0.97603 -0.96721 -0.92607 -0.89393 -0.81543 -0.79891 -0.76742 -0.74121 -0.72149 -0.70561 -0.69671 -0.67934 -0.64402 -0.63540 -0.59100 -0.57556 -0.56658 -0.54687 -0.53267 -0.51512 -0.49125 -0.48043 -0.47142 -0.44644 -0.43738 -0.43363 -0.42787 -0.42031 -0.41280 -0.40142 -0.39493 -0.39459 -0.39232 -0.38592 -0.37941 -0.37399 -0.37101 -0.35959 -0.35058 -0.34364 -0.34048 -0.33419 -0.32962 -0.32348 -0.31877 -0.30954 -0.28768 -0.27465 -0.27446 -0.25032 -0.24683 -0.24576 -0.23015 -0.22151 -0.20868 -0.20420 -0.11388 -0.07138 -0.05782 -0.05339 -0.02353 -0.02300 -0.01984 0.04306 0.06170 0.07655 0.08567 0.09355 0.09672 0.09700 0.10952 0.11375 0.11915 0.12275 0.12762 0.13005 0.13918 0.14484 0.15145 0.15696 0.16071 0.16464 0.17344 0.17536 0.18316 0.19122 0.19951 0.20969 0.21343 0.22027 0.22496 0.23309 0.23959 0.25220 0.25673 0.26162 0.26669 0.27318 0.27447 0.28188 0.28725 0.29522 0.30488 0.30612 0.31985 0.32020 0.32879 0.33871 0.34282 0.34554 0.35153 0.35457 0.36052 0.36182 0.36601 0.37081 0.37530 0.37983 0.38684 0.39435 0.39602 0.39981 0.40645 0.41471 0.42275 0.42485 0.43280 0.44061 0.44838 0.45692 0.46339 0.47115 0.48494 0.48931 0.49213 0.50171 0.52050 0.52289 0.52505 0.54732 0.56272 0.56394 0.59030 0.59452 0.60434 0.60859 0.61227 0.63257 0.63845 0.64938 0.66869 0.68080 0.69215 0.69954 0.71163 0.72776 0.73491 0.73773 0.75208 0.77760 0.79845 0.80711 0.83581 0.84070 0.85272 0.86318 0.87258 0.88302 0.89372 0.90664 0.91880 0.92613 0.93189 0.93977 0.97020 0.97118 1.00599 1.01125 1.01794 1.03011 1.05120 1.06397 1.08825 1.10143 1.11535 1.12583 1.12962 1.15475 1.16703 1.17581 1.19942 1.21005 1.22625 1.27019 1.29136 1.30256 1.34601 1.39454 1.43352 1.46483 1.48184 1.66669 1.72672 1.76498 5.87505 5.90973 5.91988 8.83752 22.26118 22.33968 22.46938 22.48387 22.53419 22.54907 22.56581 22.57827 22.60706 22.63111 22.65900 22.66177 22.66722 22.68955 22.71051 22.75572 22.79502 31.49413 41.53338 41.55730 41.56331 217.74368 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 Cl O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.060754 -0.432477 -0.203788 -0.262477 -0.432597 -0.030380 0.371243 0.100157 -0.592227 0.079665 0.467919 -0.426458 0.192641 -0.318079 -0.265037 -0.806245 0.312281 -0.349060 -0.332403 -0.239241 -0.225580 -0.221547 0.237975 0.265450 0.333391 0.258750 0.378574 0.257239 0.241777 0.257689 0.230854 0.222989 0.282398 0.233559 0.237216 0.236583 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O O N C C C C C C C C C C C C C C C C C -0.060754 -0.053903 -0.203788 -0.262477 -0.099206 -0.030380 0.371243 0.100157 -0.088802 0.079665 0.467919 -0.167708 0.192641 -0.318079 -0.007798 -0.075925 0.312281 -0.126071 -0.050005 -0.005681 0.011636 0.015036 0.00000 -6.09675042e-01 -1.91825700e+00 -3.55114768e-01 3.12259550e+02 -6.95111616e+00 1.70415559e+02 -2.48154836e+01 -4.75152496e+00 1.57401262e+02 -3.5777 0.0004 0.0006 0.0008 4.3349 6.5032 15.6125 20.7201 28.1690 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 15.4373 20.6958 28.1609 63.5327 83.2348 95.9235 101.9391 146.9910 154.6544 168.3381 181.9344 207.1774 233.4900 262.6254 267.6231 274.2953 296.3720 331.5547 356.4222 397.5503 399.7305 416.5810 431.5371 473.2831 501.9958 527.5595 558.9454 578.9818 595.0375 599.0256 607.2755 613.3478 631.6171 677.9959 689.6579 690.5316 701.5484 727.6684 752.9610 764.7564 798.7057 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