Gaussian 09 GINC-KIMIK2100 CBGUSER 000115160 EM64L-G09RevD.01 29-Aug-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 244.11679999999984 0 1 AuxInfo=1/0/N:18,10,15,13,11,12,9,17,16,14,8,7,4,2,6,5,3,1/CRV:8.3,9.3,15.1,16.1/rA:34OOOOO1O1NNCCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s9;s2s10;s1s11;s7;s3s13;s4s12;s5s7s8;s6s8s14;s14;s9;s10;s10;s11;s12;s13;s13;s15;s15;s18;s18;s18;s8;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30384.inp" -scrdir="/scratch/" chk=000115160.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 000115160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 18 18 18 9 12 11 32 14 33 15 34 16 17 9 13 16 16 17 31 10 19 11 20 21 12 22 15 23 14 24 25 17 18 26 27 28 29 30 1.4347 1.4407 1.426 0.9724 1.4211 0.9725 1.4184 0.9721 1.233 1.2297 1.4337 1.4568 1.3993 1.402 1.393 1.0163 1.52 1.0962 1.5112 1.0959 1.0946 1.5223 1.094 1.5232 1.0957 1.5237 1.0972 1.0883 1.5197 1.5286 1.0924 1.0947 1.0949 1.096 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 14 15 9 9 13 16 16 17 1 1 1 7 7 10 9 9 9 11 11 20 2 2 2 10 10 12 1 1 1 11 11 15 7 7 7 14 14 24 3 3 3 13 13 17 4 4 4 12 12 26 5 5 7 6 6 8 14 14 14 28 28 29 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 32 33 34 13 16 16 17 31 31 7 10 19 10 19 19 11 20 21 20 21 21 10 12 22 12 22 22 11 15 23 15 23 23 14 24 25 24 25 25 13 17 18 17 18 18 12 26 27 26 27 27 7 8 8 8 14 14 28 29 30 29 30 30 109.2908 107.3592 108.3282 107.8492 117.4154 120.8961 120.8051 128.0584 115.9293 116.0082 109.3237 107.3367 107.3355 112.8166 109.8609 109.9882 102.4941 111.5197 111.4626 109.5969 113.8662 107.8955 109.6896 109.8921 107.5467 103.0889 112.7896 113.7777 106.2561 107.9008 106.8671 112.8963 112.5371 110.0252 111.8701 107.6842 112.0855 110.4082 107.4045 107.3079 109.4269 108.4124 107.5468 109.8689 112.1598 109.3303 108.8476 108.6588 107.7249 113.3732 110.3527 107.7214 124.3013 120.9379 114.7602 123.1191 122.8379 114.0189 112.3841 110.8016 110.9081 108.4741 107.4799 106.5547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 9 32 32 32 33 33 33 34 34 34 13 13 13 16 16 16 9 9 9 16 16 16 9 9 13 13 17 17 31 31 16 16 31 31 1 1 1 7 7 7 19 19 19 9 9 9 20 20 20 21 21 21 2 2 2 10 10 10 22 22 22 1 1 1 11 11 11 23 23 23 7 7 7 24 24 24 25 25 25 3 3 13 13 18 18 3 3 3 13 13 13 17 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 9 9 9 12 12 12 11 11 11 14 14 14 15 15 15 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 7 10 19 11 15 23 10 12 22 13 17 18 12 26 27 1 10 19 1 10 19 14 24 25 14 24 25 5 8 5 8 5 7 5 7 6 14 6 14 11 20 21 11 20 21 11 20 21 2 12 22 2 12 22 2 12 22 1 15 23 1 15 23 1 15 23 4 26 27 4 26 27 4 26 27 3 17 18 3 17 18 3 17 18 6 8 6 8 6 8 28 29 30 28 29 30 28 29 30 -131.6657 -8.9852 109.2164 -12.7338 108.6031 -133.105 -176.9562 -64.2957 60.0446 -176.1877 63.9948 -54.1148 -55.6388 68.2594 -175.3035 43.566 -75.7815 161.1073 -147.1085 93.544 -29.5671 -150.2124 88.2967 -29.5016 40.4518 -81.0391 161.1626 1.72 -178.5602 170.6835 -9.5967 170.9744 -8.7557 -8.2529 172.017 175.3676 -6.3743 -5.4055 172.8525 26.8735 -90.2978 149.0421 147.365 30.1937 -90.4664 -89.5948 153.234 32.5739 83.6311 -33.3836 -156.5231 -157.8329 85.1524 -37.9871 -36.8896 -153.9043 82.9562 -87.671 154.249 28.959 29.2003 -88.8797 145.8303 151.6803 33.6003 -91.6897 62.4147 -58.6368 -179.5675 179.528 58.4765 -62.4543 -53.8334 -174.8849 64.1844 -171.0113 -52.092 69.7256 -51.1045 67.8147 -170.3676 65.5936 -175.4872 -53.6695 -26.037 155.6994 -145.5776 36.1588 90.9322 -87.3314 179.5237 -58.9391 59.187 -60.116 61.4212 179.5473 62.0089 -176.4539 -58.3278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 9005 LenP2D= 29821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.21D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00362 0.00396 0.00519 0.00726 0.00874 0.01117 0.01210 0.01317 0.01364 0.01484 0.01631 0.01734 0.02869 0.03253 0.03545 0.04130 0.04175 0.04424 0.04893 0.05068 0.05198 0.05494 0.05552 0.05646 0.05692 0.05809 0.05882 0.06077 0.06364 0.06792 0.06940 0.07011 0.07894 0.08112 0.08430 0.08946 0.09288 0.09978 0.11518 0.12209 0.13858 0.14763 0.15706 0.15887 0.15982 0.15994 0.16027 0.16238 0.16375 0.16716 0.16814 0.17441 0.18542 0.21356 0.21770 0.22123 0.23786 0.24667 0.25183 0.26990 0.27515 0.29239 0.29446 0.29857 0.29909 0.30327 0.30781 0.34003 0.34033 0.34098 0.34124 0.34181 0.34198 0.34273 0.34297 0.34315 0.34430 0.34529 0.34962 0.35671 0.37251 0.37446 0.41782 0.42116 0.42591 0.42818 0.42956 0.44688 0.44932 0.45976 0.52524 0.52894 0.52992 0.87495 0.90753 RFO step: Lambda=-1.71095575D-07. 1 2 3 0.00193286 0.00000332 0.00000000 0.00000194 0.00000068 0.00000068 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 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 D97 D98 D99 2.83620 2.81911 2.77947 1.87193 2.75903 1.88491 2.76169 1.87877 2.38179 2.38620 2.75253 2.79782 2.63208 2.70484 2.62856 1.93782 2.91902 2.08247 2.90429 2.08562 2.07978 2.93106 2.09643 2.90662 2.09211 2.91611 2.09180 2.08241 2.91763 2.92281 2.10372 2.08641 2.08684 2.08667 2.08551 1.90112 1.91833 1.87067 1.86725 2.09730 2.06942 2.11640 2.21826 1.99942 2.06284 1.89193 1.82799 1.89621 2.02543 1.87331 1.94509 1.80130 1.94445 1.94942 1.93011 1.93232 1.90488 1.84366 1.96051 1.92845 1.80909 1.96901 1.94818 1.85449 1.87319 1.86670 1.99276 1.95348 1.91608 1.94017 1.94377 1.89411 1.89258 1.89443 1.89778 1.85623 1.89178 1.93192 1.90013 1.96689 1.91464 1.92856 1.93597 1.84555 1.92011 1.93583 1.89653 2.18922 2.09237 2.00151 2.14974 2.12550 2.00781 1.95239 1.88687 1.92896 1.90054 1.90372 1.89010 -2.50656 -0.33408 1.74621 -0.05578 2.08289 -2.14501 -2.99669 -1.03619 1.15183 2.57159 0.53093 -1.56961 -0.79560 1.33865 -2.89156 1.11987 -0.93003 -3.11816 -2.00989 2.22340 0.03527 -2.41360 1.75702 -0.33144 0.71583 -1.39674 2.79799 -0.15076 3.00562 3.00280 -0.12400 2.90752 -0.24797 -0.15345 2.97424 3.12552 -0.03305 -0.09927 3.02535 0.59120 -1.48021 2.66763 2.67620 0.60479 -1.53055 -1.45588 2.75589 0.62055 1.44550 -0.61909 -2.72924 -2.75633 1.46227 -0.64789 -0.64275 -2.70734 1.46569 -1.55781 2.66425 0.47394 0.42404 -1.63709 2.45578 2.54819 0.48706 -1.70325 0.93352 -1.21001 2.97439 2.98394 0.84041 -1.25837 -1.08936 3.05030 0.95152 -2.95687 -0.92180 1.20651 -0.81453 1.22054 -2.93433 1.24434 -3.00377 -0.87546 -0.53256 2.62575 -2.54477 0.61353 1.57870 -1.54617 -2.95915 -0.86670 1.19912 -0.88292 1.20953 -3.00783 1.23718 -2.95356 -0.88773 -0.00010 0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00008 0.00003 -0.00003 0.00000 0.00002 0.00003 -0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00005 -0.00006 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00005 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00004 0.00002 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00021 -0.00005 -0.00002 0.00000 -0.00008 0.00000 0.00010 0.00000 0.00008 0.00000 0.00023 -0.00010 -0.00011 -0.00005 -0.00003 -0.00001 -0.00010 -0.00006 0.00000 -0.00002 -0.00001 -0.00016 -0.00002 0.00004 -0.00001 0.00011 -0.00001 -0.00003 0.00003 0.00000 -0.00004 -0.00002 0.00003 -0.00003 -0.00002 0.00001 -0.00005 0.00003 0.00004 0.00012 -0.00014 0.00003 0.00002 -0.00001 0.00002 0.00006 0.00015 -0.00022 -0.00009 -0.00010 0.00019 0.00004 -0.00001 -0.00010 0.00011 -0.00007 0.00004 -0.00009 -0.00003 -0.00001 -0.00003 0.00011 0.00005 -0.00004 0.00024 -0.00008 -0.00007 0.00017 -0.00020 -0.00001 0.00003 -0.00001 -0.00006 -0.00002 0.00006 0.00015 0.00006 -0.00010 0.00001 0.00000 -0.00012 -0.00013 -0.00004 -0.00006 0.00019 0.00000 0.00002 -0.00001 -0.00006 0.00007 -0.00002 0.00001 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0.00020 0.00035 0.00030 -0.00030 -0.00036 -0.00078 -0.00079 -0.00011 -0.00011 -0.00119 -0.00127 -0.00115 -0.00099 -0.00107 -0.00095 -0.00100 -0.00108 -0.00096 -0.00002 -0.00014 -0.00020 0.00023 0.00011 0.00005 -0.00009 -0.00021 -0.00027 0.00130 0.00129 0.00120 0.00136 0.00136 0.00127 0.00128 0.00127 0.00118 0.00010 -0.00015 -0.00011 -0.00001 -0.00025 -0.00021 0.00018 -0.00006 -0.00002 -0.00027 -0.00034 -0.00002 -0.00026 -0.00033 -0.00001 -0.00045 -0.00051 -0.00020 0.00074 0.00074 0.00075 0.00076 0.00083 0.00084 0.00052 0.00063 0.00030 0.00038 0.00048 0.00016 0.00035 0.00046 0.00013 0.00025 -0.00008 0.00002 -0.00004 -0.00019 0.00000 0.00005 -0.00001 -0.00001 0.00003 0.00015 -0.00007 -0.00001 -0.00001 -0.00013 -0.00002 -0.00011 -0.00006 -0.00001 -0.00004 0.00001 -0.00037 -0.00002 0.00016 -0.00003 0.00002 0.00003 0.00000 0.00006 0.00006 -0.00004 -0.00004 0.00000 0.00004 -0.00003 0.00019 0.00004 -0.00021 -0.00031 0.00004 -0.00006 0.00003 -0.00001 0.00000 0.00008 0.00018 0.00028 -0.00048 -0.00015 -0.00012 0.00027 0.00018 0.00017 -0.00009 0.00003 -0.00011 -0.00016 -0.00005 0.00009 -0.00013 -0.00008 0.00001 0.00017 -0.00018 0.00030 -0.00016 -0.00003 0.00031 -0.00025 -0.00005 -0.00005 0.00021 0.00014 -0.00013 -0.00014 0.00022 0.00004 -0.00023 -0.00014 -0.00021 0.00032 -0.00019 0.00006 -0.00018 0.00041 -0.00003 -0.00011 0.00000 -0.00005 0.00005 0.00003 -0.00002 -0.00001 0.00018 -0.00022 0.00007 0.00007 0.00000 -0.00011 0.00340 0.00347 0.00370 -0.00367 -0.00365 -0.00386 0.00181 0.00172 0.00191 -0.00167 -0.00164 -0.00192 0.00111 0.00155 0.00135 0.00111 0.00073 0.00058 0.00002 -0.00037 -0.00052 -0.00110 -0.00122 -0.00116 0.00002 -0.00009 -0.00003 0.00054 0.00084 -0.00057 -0.00026 0.00118 0.00089 0.00012 -0.00017 -0.00142 -0.00116 -0.00032 -0.00006 -0.00192 -0.00214 -0.00199 -0.00159 -0.00181 -0.00166 -0.00165 -0.00187 -0.00172 -0.00030 -0.00034 -0.00049 0.00002 -0.00002 -0.00017 -0.00024 -0.00028 -0.00043 0.00246 0.00223 0.00233 0.00239 0.00216 0.00226 0.00244 0.00220 0.00231 0.00031 0.00007 -0.00004 0.00027 0.00003 -0.00008 0.00046 0.00022 0.00011 -0.00031 -0.00022 -0.00005 -0.00031 -0.00021 -0.00005 -0.00046 -0.00037 -0.00020 0.00121 0.00095 0.00100 0.00075 0.00115 0.00089 0.00046 0.00051 0.00028 0.00044 0.00049 0.00026 0.00035 0.00040 0.00017 2.83644 2.81903 2.77949 1.87189 2.75885 1.88490 2.76174 1.87876 2.38178 2.38624 2.75268 2.79775 2.63207 2.70483 2.62843 1.93781 2.91891 2.08241 2.90428 2.08558 2.07978 2.93069 2.09641 2.90678 2.09207 2.91613 2.09183 2.08241 2.91769 2.92287 2.10369 2.08637 2.08684 2.08671 2.08549 1.90131 1.91837 1.87046 1.86694 2.09734 2.06936 2.11643 2.21825 1.99942 2.06292 1.89211 1.82827 1.89573 2.02528 1.87319 1.94537 1.80148 1.94463 1.94933 1.93014 1.93221 1.90472 1.84360 1.96060 1.92832 1.80901 1.96902 1.94835 1.85432 1.87349 1.86655 1.99273 1.95379 1.91583 1.94012 1.94372 1.89432 1.89273 1.89430 1.89764 1.85645 1.89182 1.93169 1.89999 1.96668 1.91495 1.92838 1.93603 1.84537 1.92052 1.93580 1.89642 2.18922 2.09231 2.00156 2.14977 2.12549 2.00780 1.95257 1.88665 1.92902 1.90061 1.90372 1.88999 -2.50317 -0.33061 1.74991 -0.05945 2.07924 -2.14887 -2.99488 -1.03447 1.15373 2.56992 0.52929 -1.57153 -0.79449 1.34020 -2.89021 1.12098 -0.92930 -3.11758 -2.00987 2.22303 0.03475 -2.41471 1.75580 -0.33260 0.71585 -1.39683 2.79795 -0.15022 3.00647 3.00223 -0.12426 2.90870 -0.24708 -0.15334 2.97407 3.12410 -0.03421 -0.09959 3.02528 0.58928 -1.48236 2.66564 2.67461 0.60298 -1.53221 -1.45753 2.75402 0.61883 1.44520 -0.61943 -2.72974 -2.75631 1.46225 -0.64806 -0.64299 -2.70762 1.46526 -1.55535 2.66647 0.47626 0.42642 -1.63494 2.45804 2.55062 0.48926 -1.70095 0.93383 -1.20994 2.97435 2.98421 0.84044 -1.25845 -1.08890 3.05052 0.95162 -2.95718 -0.92202 1.20646 -0.81483 1.22033 -2.93438 1.24388 -3.00414 -0.87566 -0.53135 2.62670 -2.54377 0.61428 1.57985 -1.54528 -2.95870 -0.86619 1.19940 -0.88248 1.21003 -3.00756 1.23753 -2.95316 -0.88756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000018 0.009909 0.001933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.936110e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 18 18 18 9 12 11 32 14 33 15 34 16 17 9 13 16 16 17 31 10 19 11 20 21 12 22 15 23 14 24 25 17 18 26 27 28 29 30 1.5009 1.4918 1.4708 0.9906 1.46 0.9975 1.4614 0.9942 1.2604 1.2627 1.4566 1.4805 1.3928 1.4313 1.391 1.0255 1.5447 1.102 1.5369 1.1037 1.1006 1.5511 1.1094 1.5381 1.1071 1.5431 1.1069 1.102 1.5439 1.5467 1.1132 1.1041 1.1043 1.1042 1.1036 -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 = -0.0001|-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|-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 9 11 14 15 9 9 13 16 16 17 1 1 1 7 7 10 9 9 9 11 11 20 2 2 2 10 10 12 1 1 1 11 11 15 7 7 7 14 14 24 3 3 3 13 13 17 4 4 4 12 12 26 5 5 7 6 6 8 14 14 14 28 28 29 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 32 33 34 13 16 16 17 31 31 7 10 19 10 19 19 11 20 21 20 21 21 10 12 22 12 22 22 11 15 23 15 23 23 14 24 25 24 25 25 13 17 18 17 18 18 12 26 27 26 27 27 7 8 8 8 14 14 28 29 30 29 30 30 108.9263 109.9122 107.1814 106.9855 120.1664 118.569 121.261 127.0967 114.5581 118.192 108.3998 104.7363 108.6446 116.0488 107.333 111.4457 103.2071 111.4089 111.6938 110.5872 110.7137 109.1417 105.6337 112.3288 110.4923 103.6533 112.8162 111.6225 106.2546 107.3259 106.9542 114.1766 111.9262 109.7833 111.1633 111.3696 108.5245 108.4369 108.5429 108.7348 106.3543 108.391 110.6907 108.8696 112.6943 109.7005 110.4985 110.923 105.7422 110.014 110.9149 108.663 125.433 119.8838 114.6779 123.1712 121.7824 115.039 111.8639 108.1099 110.5211 108.8931 109.0752 108.2947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 12 12 12 9 9 9 32 32 32 33 33 33 34 34 34 13 13 13 16 16 16 9 9 9 16 16 16 9 9 13 13 17 17 31 31 16 16 31 31 1 1 1 7 7 7 19 19 19 9 9 9 20 20 20 21 21 21 2 2 2 10 10 10 22 22 22 1 1 1 11 11 11 23 23 23 7 7 7 24 24 24 25 25 25 3 3 13 13 18 18 3 3 3 13 13 13 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 9 9 9 12 12 12 11 11 11 14 14 14 15 15 15 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 7 10 19 11 15 23 10 12 22 13 17 18 12 26 27 1 10 19 1 10 19 14 24 25 14 24 25 5 8 5 8 5 7 5 7 6 14 6 14 11 20 21 11 20 21 11 20 21 2 12 22 2 12 22 2 12 22 1 15 23 1 15 23 1 15 23 4 26 27 4 26 27 4 26 27 3 17 18 3 17 18 3 17 18 6 8 6 8 6 8 28 29 30 28 29 30 28 29 -143.6155 -19.1416 100.0505 -3.1959 119.3405 -122.8997 -171.6978 -59.3692 65.9948 147.341 30.4201 -89.932 -45.5847 76.6991 -165.6739 64.1638 -53.2866 -178.6575 -115.1581 127.3915 2.0207 -138.2893 100.6697 -18.9904 41.014 -80.027 160.3129 -8.6379 172.2095 172.048 -7.1046 166.5888 -14.2076 -8.7922 170.4114 179.0791 -1.8935 -5.6879 173.3395 33.8731 -84.8101 152.8438 153.3351 34.6519 -87.6942 -83.4159 157.901 35.5548 82.8209 -35.4711 -156.3742 -157.9262 83.7818 -37.1212 -36.8271 -155.119 83.9779 -89.2558 152.6501 27.1545 24.2955 -93.7986 140.7058 146.0004 27.9063 -97.5893 53.4868 -69.3286 170.4202 170.9674 48.152 -72.0992 -62.4156 174.7691 54.5178 -169.4164 -52.8155 69.1277 -46.669 69.932 -168.1249 71.2956 -172.1034 -50.1603 -30.5135 150.4443 -145.8048 35.1529 90.4531 -88.5892 -169.547 -49.6584 68.7046 -50.5873 69.3012 -172.3358 70.8852 -169.2262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.11679999999984 AuxInfo=1/0/N:18,10,15,13,11,12,9,17,16,14,8,7,4,2,6,5,3,1/CRV:8.3,9.3,15.1,16.1/rA:34OOOOO1O1NNCCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s9;s2s10;s1s11;s7;s3s13;s4s12;s5s7s8;s6s8s14;s14;s9;s10;s10;s11;s12;s13;s13;s15;s15;s18;s18;s18;s8;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.061433 0.000000 4.875193 7.524465 0.000000 2.802476 4.772494 4.962110 0.000000 4.110606 5.145155 5.438781 6.653234 0.000000 6.110555 8.440110 2.706844 7.178005 4.600447 0.000000 2.339885 4.394592 3.694505 4.452004 2.328718 4.079203 0.000000 4.641187 6.565422 3.604565 6.491621 2.294269 2.307414 2.359437 0.000000 1.434691 2.991292 4.847667 4.017764 2.838407 5.512055 1.433685 3.698478 0.000000 2.380863 2.401978 5.509839 4.330092 3.575224 6.253156 2.460912 4.501327 1.520029 0.000000 2.370850 1.426021 6.345712 3.762635 4.882532 7.493696 3.602948 5.849895 2.363936 1.511223 0.000000 1.440677 2.414190 5.679622 2.393302 5.180186 7.187897 3.437129 5.789925 2.345115 2.375558 1.522332 0.000000 2.760473 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31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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AuxInfo=1/0/N:18,10,15,13,11,12,9,17,16,14,8,7,4,2,6,5,3,1/CRV:8.3,9.3,15.1,16.1/rA:34OOOOO1O1NNCCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s9;s2s10;s1s11;s7;s3s13;s4s12;s5s7s8;s6s8s14;s14;s9;s10;s10;s11;s12;s13;s13;s15;s15;s18;s18;s18;s8;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.199913 0.000000 5.045545 7.627005 0.000000 2.793367 4.957380 5.526744 0.000000 3.878162 5.120146 5.504070 6.527499 0.000000 6.052474 8.548457 2.763388 7.353854 4.659782 0.000000 2.398800 4.421697 3.723653 4.674992 2.358833 4.127014 0.000000 4.513048 6.614757 3.642863 6.552971 2.331312 2.334801 2.377701 0.000000 1.500850 2.993640 4.897995 4.138664 2.836626 5.566874 1.456578 3.720869 0.000000 2.412054 2.396602 5.440902 4.418506 4.024692 6.518877 2.546312 4.830124 1.544677 0.000000 2.434459 1.470832 6.463395 3.861588 5.084683 7.747193 3.725481 6.081804 2.415121 1.536883 0.000000 1.491811 2.510489 6.000596 2.464930 5.127311 7.369787 3.607970 5.887674 2.435260 2.427578 1.551050 0.000000 3.038038 5.303485 2.404519 4.469453 3.686948 3.634682 1.480543 2.763550 2.545780 3.119058 4.263657 4.035240 0.000000 3.942682 6.639260 1.460017 4.975937 4.158553 2.455993 2.494584 2.477182 3.746092 4.598645 5.633165 5.117768 1.543138 0.000000 2.440901 3.836399 5.663931 1.461422 6.205180 7.526460 4.283380 6.470974 3.485953 3.308744 2.593394 1.538119 4.173922 5.102684 0.000000 3.427370 5.237269 4.247229 5.837890 1.260389 3.675289 1.392835 1.431340 2.449898 3.650953 4.840679 4.754769 2.504447 2.919403 5.575772 0.000000 4.825446 7.290460 2.436761 6.326977 3.630979 1.262725 2.871123 1.390972 4.305523 5.300309 6.507781 6.149513 2.511199 1.543944 6.404695 2.526909 0.000000 3.694423 6.783751 2.473786 4.288252 4.580461 3.279082 3.113023 3.265302 4.034791 5.121240 5.820182 4.916097 2.572000 1.546683 4.827999 3.517211 2.527053 0.000000 2.127078 2.884790 5.751793 4.910260 2.311909 5.986473 2.071820 3.875184 1.101997 2.201172 2.867569 3.009590 3.439865 4.483682 4.309071 2.457272 4.747992 4.693728 0.000000 2.884169 3.342841 4.807795 4.356576 4.585238 6.236697 2.692489 4.879286 2.201970 1.103661 2.184709 2.872439 2.703076 4.228425 3.237724 3.942594 5.090583 4.925207 3.096032 0.000000 3.352326 2.475037 6.113982 5.503116 4.013381 6.916822 3.060152 5.081057 2.203202 1.100571 2.183986 3.376550 3.785515 5.270828 4.353965 3.870758 5.733204 5.950575 2.436056 1.796083 0.000000 3.349014 2.129917 6.884758 4.112594 6.090576 8.441728 4.565499 6.930154 3.392235 2.216992 1.109383 2.214637 4.844821 6.250780 2.679898 5.764232 7.237905 6.503460 3.936821 2.444394 2.727065 0.000000 2.101044 2.605009 6.917619 2.741732 5.588819 8.140927 4.412808 6.579349 3.172845 3.327939 2.216717 1.107095 4.994255 5.955530 2.178112 5.397261 6.922456 5.547448 3.444739 3.923814 4.134841 2.833807 0.000000 3.918153 5.682073 2.521159 5.311266 4.105531 3.757066 2.147474 3.078979 3.157813 3.323365 4.642877 4.727747 1.106930 2.164950 4.826139 2.974871 2.812223 3.503066 4.005835 2.693145 3.766728 5.078901 5.756001 0.000000 2.645478 4.987668 2.725250 3.526889 4.456249 4.527861 2.107848 3.793586 2.599255 2.917872 3.755486 3.360776 1.101964 2.162673 3.202999 3.372241 3.460599 2.723814 3.655151 2.365437 3.806648 4.201253 4.366146 1.795324 0.000000 2.766985 4.195987 4.952603 2.130035 6.144582 7.023552 3.989947 6.136171 3.442965 3.053304 2.765176 2.185678 3.576989 4.590188 1.113243 5.363796 5.948379 4.597986 4.430334 2.622269 4.090390 2.703163 3.100224 4.056086 2.533585 0.000000 3.411186 4.070155 6.643040 2.056765 7.179753 8.607665 5.318613 7.551921 4.406413 3.988976 2.959860 2.190265 5.211595 6.172606 1.104081 6.614516 7.493759 5.892533 5.149459 3.924069 4.934753 2.696846 2.494741 5.775959 4.217243 1.801372 0.000000 3.041011 6.148462 3.433473 4.061226 3.936392 3.814167 2.772016 3.150616 3.476850 4.769021 5.359112 4.391120 2.782762 2.209947 4.587391 3.070393 2.886184 1.104310 3.962007 4.813231 5.579047 6.171081 4.880583 3.837812 2.943577 4.574469 5.661449 0.000000 3.681152 6.783451 2.626571 3.543735 5.408158 4.172708 3.630552 4.251213 4.301377 5.180568 5.677640 4.646280 2.872055 2.161776 4.235178 4.338824 3.467224 1.104217 5.102770 4.871483 6.127647 6.223826 5.284313 3.778724 2.591328 3.993089 5.230770 1.796799 0.000000 4.717784 7.827345 2.812124 5.164762 5.170267 3.052657 4.041625 3.605170 5.048132 6.192762 6.907783 5.964635 3.522380 2.192467 5.849343 4.170077 2.703122 1.103607 5.609761 5.998890 6.982337 7.604263 6.526364 4.337108 3.774987 5.642765 6.890709 1.798339 1.789499 0.000000 5.373647 7.289528 4.476381 7.510671 2.495468 2.572709 3.278513 1.025452 4.518226 5.632808 6.899105 6.763435 3.772666 3.417648 7.437775 2.078543 2.081843 4.118082 4.478863 5.757104 5.749589 7.781844 7.393250 3.982335 4.814349 7.135699 8.513610 3.955514 5.158411 4.274884 0.000000 3.642326 0.990582 8.325913 4.988193 5.902157 9.328107 5.222518 7.423697 3.768759 3.274879 2.033971 2.704106 6.067329 7.341511 3.940822 6.046872 8.065860 7.326276 3.644091 4.143202 3.450872 2.446387 2.426444 6.521728 5.646420 4.501838 3.960329 6.647244 7.240829 8.356443 8.105942 0.000000 5.860510 8.487819 0.997450 6.396218 5.852809 2.221410 4.376970 3.738660 5.662746 6.302156 7.380473 6.907671 3.204514 1.996730 6.617530 4.632937 2.381650 2.879872 6.425546 5.711864 6.911046 7.843480 7.790378 3.251617 3.673088 5.939021 7.609048 3.867603 3.208296 2.849424 4.404241 9.204772 0.000000 2.271890 4.981570 4.924180 0.994202 5.760970 6.518802 3.994855 5.705332 3.634784 4.236322 3.948648 2.511700 3.861026 4.215502 1.993261 5.051563 5.492856 3.404082 4.374215 4.238220 5.314041 4.426677 2.850591 4.817708 3.061330 2.479996 2.863498 3.088631 2.774671 4.276952 6.640459 5.133419 5.739147 0.000000 0.6722894 0.2791183 0.2227276 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8972 LenP2D= 29521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.52D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -949.914531017287 -949.704482697134 0.210048320153 -950.209107873744 -0.504625176610 -950.328378434711 -0.119270560967 -950.340550492981 -0.012172058269 -950.348273674324 -0.007723181344 -950.348565168685 -0.000291494360 -950.348604057626 -0.000038888942 -950.348607908029 -0.000003850403 -950.348723785941 -0.000115877912 -950.348723834192 -0.000000048251 -950.348723892078 -0.000000057885 -950.348724242646 -0.000000350569 -950.348724283297 -0.000000040651 -950.348724284166 -0.000000000869 -950.348724284191 -0.000000000025 -950.348724284208 -0.000000000017 -950.348724284 17 9.475264507354e+02 -5.222997413664e+03 1.826636788614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882441. IVT= 156418 IEndB= 156418 NGot= 2818572288 MDV= 2563521540 LenX= 2563521540 LenY= 2563476155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01623541e+00 -4.11801502e-01 2.42247502e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008054350 -0.011421430 -0.022324351 0.000981458 0.029090180 -0.010058569 0.018391350 -0.015853079 0.024175623 0.007905134 -0.030874259 -0.006758346 0.011290535 0.039508644 -0.008874403 -0.039636706 -0.004806261 0.008096247 -0.026475268 -0.000578608 -0.009411895 -0.013217576 -0.004446692 0.004933810 -0.001973746 0.025702393 -0.007189350 0.003436066 0.004979854 0.009335173 0.005753691 -0.003756972 0.010973436 0.008488566 -0.010967133 0.016302660 -0.006508484 -0.003922440 0.015227157 -0.001322775 0.000858869 -0.013021803 0.011645228 0.004751931 0.005522520 0.012504590 -0.033303313 0.000624958 0.027850339 0.010769581 -0.008094355 0.001749176 0.005496049 -0.012878449 -0.004968027 0.006238912 -0.001344929 -0.002997221 -0.002526206 0.003726388 0.003051460 0.003338159 -0.000168974 0.000294278 -0.009102457 0.010183880 0.005766201 -0.003389998 -0.002392097 -0.004616016 -0.006090134 0.009932726 0.005636502 -0.000864136 -0.005001172 -0.005624032 0.008779699 0.010505368 0.005498907 -0.004226998 0.001383600 0.002565692 0.004024379 -0.004422153 0.005123180 -0.003197641 0.001696797 -0.007082435 0.000259283 -0.000291377 -0.002680287 0.008040912 0.000081661 0.015619239 -0.001866759 -0.006776474 -0.015891501 -0.004110259 -0.000973770 -0.012503166 0.003465931 -0.012719538 0.039636706 0.012039515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -950.378496136591 -950.378536886710 -0.000040750118 -950.378536471740 0.000000414970 -950.378537282767 -0.000000811026 -950.378537356391 -0.000000073625 -950.378537390918 -0.000000034527 -950.378537392814 -0.000000001896 -950.378537392839 -0.000000000025 -950.378537392852 -0.000000000013 -950.378537393 9 9.461693718241e+02 -5.167393197278e+03 1.799797342042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882441. IVT= 156418 IEndB= 156418 NGot= 2818572288 MDV= 2563521540 LenX= 2563521540 LenY= 2563476155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788354 -18.784549 -18.780204 -18.775086 -18.766468 -18.762530 -14.070612 -14.063652 -10.058804 -10.038700 -10.005598 -9.995809 -9.986357 -9.974400 -9.964246 -9.962589 -9.928820 -9.906395 -1.005073 -0.986813 -0.971901 -0.948849 -0.945940 -0.932937 -0.897276 -0.866038 -0.743750 -0.737687 -0.712156 -0.664241 -0.643885 -0.626512 -0.597099 -0.566147 -0.557189 -0.532229 -0.516214 -0.501612 -0.478553 -0.468279 -0.465880 -0.460338 -0.442321 -0.427028 -0.420911 -0.409020 -0.404834 -0.401802 -0.389523 -0.381269 -0.377596 -0.368489 -0.364747 -0.360472 -0.347804 -0.343616 -0.339778 -0.323821 -0.304980 -0.303760 -0.286367 -0.268941 -0.256446 -0.249055 -0.246955 -0.245882 -0.234343 -0.232578 -0.220677 -0.083011 -0.017278 0.011123 0.020976 0.035491 0.048591 0.052798 0.059277 0.066367 0.068719 0.084600 0.089011 0.097574 0.105172 0.107762 0.119465 0.121973 0.124060 0.137288 0.138479 0.141595 0.145329 0.160057 0.167479 0.169643 0.172346 0.181911 0.185746 0.193073 0.202796 0.209753 0.217452 0.221132 0.236440 0.245273 0.257211 0.266754 0.277947 0.285874 0.296533 0.301398 0.312985 0.329786 0.332752 0.341241 0.342530 0.351209 0.355865 0.363797 0.371261 0.378727 0.382376 0.395110 0.405025 0.406447 0.421235 0.433213 0.438787 0.447197 0.464469 0.478046 0.479776 0.488581 0.496859 0.503928 0.513281 0.562701 0.585658 0.591755 0.617509 0.622455 0.637531 0.658302 0.686926 0.708605 0.722961 0.735567 0.763078 0.778953 0.781429 0.784978 0.802230 0.807050 0.830000 0.833055 0.843133 0.849717 0.866163 0.872826 0.897612 0.900596 0.922482 0.941638 0.942758 0.950168 0.974400 0.986035 1.002645 1.028915 1.030177 1.042401 1.051681 1.074389 1.085107 1.099994 1.112907 1.117587 1.135012 1.164429 1.175857 1.192412 1.228706 1.233857 1.260217 1.293086 1.334310 1.403716 1.415028 1.515451 1.644267 1.647238 1.667767 1.737629 1.751794 1.791296 22.335851 22.411824 22.414664 22.496602 22.530474 22.546930 22.601315 22.617302 22.619432 22.637414 31.455115 31.477323 41.477053 41.504096 41.510569 41.520169 41.547424 41.548746 29.117444 29.118105 29.117408 29.117628 29.118762 29.117449 22.043400 22.045616 15.958808 15.955934 15.960089 15.959176 15.959745 15.957960 15.956530 15.958922 15.954866 15.955454 2.269172 2.471819 2.318641 2.553639 2.576803 2.561012 2.276100 2.161269 1.715765 1.743643 1.710629 1.497732 1.784905 1.616095 1.718885 1.674848 1.606497 1.533427 1.492063 1.492726 1.457645 1.393461 1.389039 1.419104 1.577958 1.747141 1.392277 1.400991 1.888926 1.516241 1.720363 1.586990 2.049170 1.501540 1.350889 1.389218 1.451312 1.420148 1.497435 2.143008 2.249993 2.226951 2.180228 2.127674 2.286459 2.178700 2.250099 2.328995 2.191870 2.325982 2.295915 2.245827 2.318692 1.665915 1.717386 1.936385 1.531868 1.473981 1.750964 1.693497 1.484312 1.340939 1.498937 1.677864 1.916479 1.853418 1.816314 1.545433 1.852113 1.400738 1.570769 1.380725 1.722331 1.530930 1.667211 1.747892 1.662614 2.013783 1.528229 1.737118 1.572206 1.963255 1.519739 1.656121 2.227315 1.642056 1.795825 1.951689 1.626808 1.836242 1.966679 1.672295 1.846208 1.879508 1.700888 2.102208 2.149708 1.986018 1.838350 2.206959 1.890110 2.094087 2.291019 2.243726 2.071669 2.033893 2.617322 2.544366 2.200312 1.908873 2.609452 2.238189 2.388501 2.233064 2.011914 1.800062 2.270593 2.035714 2.262621 2.356809 2.375529 2.451007 2.173772 2.417274 2.570527 2.488172 2.696256 2.692214 2.659369 2.686581 2.693306 2.653981 2.753210 2.775544 2.774795 2.873860 2.899933 2.732699 2.765277 2.955828 2.759564 2.837037 2.838470 2.866101 2.867274 2.914714 2.862871 2.907126 2.952809 2.747132 2.789323 2.974126 2.762982 2.753274 2.832608 2.846666 2.669856 2.790330 2.796675 2.875236 2.787535 2.795415 2.993713 2.957447 2.981272 3.291653 2.985550 3.145571 3.818097 3.777723 4.985561 5.070985 4.880947 4.903384 5.151536 5.218065 57.401397 57.406325 57.410495 57.407383 57.405586 57.401100 57.385677 57.398938 57.379601 57.377601 80.074664 80.073969 105.851447 105.846886 105.845210 105.845919 105.843351 105.844353 9.461693718241D+02 PT3010.700S 2017-08-29T05:05:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.272679 -0.421395 -0.427838 -0.415468 -0.235520 -0.194436 -0.139449 -0.387206 -0.045621 -0.517731 -0.145542 -0.130072 -0.437444 0.136048 -0.377633 0.214985 0.084277 -0.716816 0.302368 0.240964 0.290279 0.234986 0.269910 0.260584 0.259015 0.211965 0.227003 0.241102 0.242973 0.231205 0.357374 0.343365 0.365424 0.351023 0.00000 -18.76253 -14.07061 -14.06365 -10.05880 -10.03870 -10.00560 -9.99581 -9.98636 -9.97440 -9.96425 -9.96259 -9.92882 -9.90639 -1.00507 -0.98681 -0.97190 -0.94885 -0.94594 -0.93294 -0.89728 -0.86604 -0.74375 -0.73769 -0.71216 -0.66424 -0.64389 -0.62651 -0.59710 -0.56615 -0.55719 -0.53223 -0.51621 -0.50161 -0.47855 -0.46828 -0.46588 -0.46034 -0.44232 -0.42703 -0.42091 -0.40902 -0.40483 -0.40180 -0.38952 -0.38127 -0.37760 -0.36849 -0.36475 -0.36047 -0.34780 -0.34362 -0.33978 -0.32382 -0.30498 -0.30376 -0.28637 -0.26894 -0.25645 -0.24906 -0.24695 -0.24588 -0.23434 -0.23258 -0.22068 -0.08301 -0.01728 0.01112 0.02098 0.03549 0.04859 0.05280 0.05928 0.06637 0.06872 0.08460 0.08901 0.09757 0.10517 0.10776 0.11947 0.12197 0.12406 0.13729 0.13848 0.14160 0.14533 0.16006 0.16748 0.16964 0.17235 0.18191 0.18575 0.19307 0.20280 0.20975 0.21745 0.22113 0.23644 0.24527 0.25721 0.26675 0.27795 0.28587 0.29653 0.30140 0.31299 0.32979 0.33275 0.34124 0.34253 0.35121 0.35586 0.36380 0.37126 0.37873 0.38238 0.39511 0.40503 0.40645 0.42124 0.43321 0.43879 0.44720 0.46447 0.47805 0.47978 0.48858 0.49686 0.50393 0.51328 0.56270 0.58566 0.59176 0.61751 0.62246 0.63753 0.65830 0.68693 0.70861 0.72296 0.73557 0.76308 0.77895 0.78143 0.78498 0.80223 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5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13243 0.85930 0.94610 0.92488 1.03900 1.13884 1.21685 0.27407 0.35929 0.41395 1.13237 0.85943 0.94555 0.92563 1.08396 1.08939 1.26081 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0.81423 0.74485 0.60258 0.93185 0.83368 0.82417 0.22060 0.08135 0.09934 1.17446 0.81438 0.79365 0.12424 0.83968 0.85953 0.80265 0.12682 0.09037 0.13734 1.17456 0.81400 0.79340 0.24728 0.88502 0.86761 0.72460 0.06220 0.17007 0.17005 1.17423 0.81427 0.72605 0.69556 0.93282 0.91408 0.87084 0.21994 0.20706 0.13929 0.50906 0.19603 0.51373 0.24539 0.50708 0.21311 0.51549 0.25899 0.51357 0.23575 0.51001 0.21714 0.51150 0.23923 0.51437 0.30161 0.51436 0.26642 0.50652 0.25800 0.50635 0.25070 0.50840 0.25305 0.48066 0.15922 0.48761 0.16967 0.47138 0.15883 0.48042 0.15758 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.304703 -0.445121 -0.456588 -0.437114 -0.254088 -0.232589 -0.154462 -0.390514 -0.001681 -0.506220 -0.122368 -0.099908 -0.431927 0.161648 -0.327055 0.236877 0.091204 -0.694157 0.294907 0.240888 0.279807 0.225522 0.250679 0.272850 0.249266 0.184018 0.219214 0.235482 0.242948 0.238549 0.360125 0.342719 0.369790 0.362002 0.00000 1.23372086e+00 -1.05827566e-01 7.71586988e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1358 -0.2690 1.9612 3.7083 -100.0274 -127.1743 -106.9713 -0.7013 5.8944 1.9939 11.3636 -15.7833 4.4197 -0.7013 5.8944 1.9939 146.5865 16.8782 20.9769 -42.9433 14.0116 -0.4319 -1.2741 3.9792 20.8852 -22.6650 -3921.2917 -1814.6657 -489.8027 25.8145 -98.9987 81.8878 -11.6209 -39.8444 -4.9406 -954.1721 -754.4774 -364.5001 -87.7043 24.0668 17.5761 0 -950.3785374 9.266E-9 3.332E-5 8.4485713,-11.7345158,3.2859445,-0.5213736,4.3823521,1.4824252 C01 [X(C10H16N2O6)] 1.2337209 -0.1058276 0.771587 @ -0.000035411 0.000122502 0.000017622 0.000047982 -0.000007862 0.000024983 0.000000094 -0.000023903 0.000011253 -0.000001521 -0.000034739 0.000012307 -0.000028456 -0.000055950 0.000056668 -0.000031917 -0.000012311 -0.000001196 0.000010637 -0.000020218 -0.000043390 -0.000060225 -0.000041109 0.000021245 0.000021076 -0.000097558 0.000003894 -0.000022831 -0.000018202 -0.000031606 -0.000039184 -0.000038282 -0.000063886 0.000067590 0.000006068 0.000046069 -0.000022279 -0.000005815 -0.000022114 -0.000008709 0.000012967 -0.000044247 -0.000067783 0.000011574 -0.000003273 0.000047139 0.000066778 -0.000099984 0.000051245 0.000081935 0.000044004 0.000038395 0.000035405 -0.000004961 -0.000012774 0.000007617 -0.000001921 0.000011880 0.000011065 0.000018311 0.000004929 -0.000002792 0.000015158 -0.000002817 0.000018830 0.000017917 -0.000016536 -0.000006048 0.000004380 0.000024462 0.000005235 0.000017959 -0.000004036 -0.000017109 0.000021036 0.000016706 -0.000020458 0.000009400 -0.000006441 0.000001407 -0.000006183 -0.000007997 -0.000011876 -0.000012882 -0.000006067 -0.000019975 0.000025086 0.000011356 -0.000007419 -0.000014550 0.000004134 0.000000354 0.000003410 -0.000031127 0.000009420 -0.000002537 0.000015445 0.000020120 -0.000022883 0.000033041 0.000030346 0.000004911 244.11679999999984 AuxInfo=1/0/N:18,10,15,13,11,12,9,17,16,14,8,7,4,2,6,5,3,1/CRV:8.3,9.3,15.1,16.1/rA:34OOOOO1O1NNCCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s9;s2s10;s1s11;s7;s3s13;s4s12;s5s7s8;s6s8s14;s14;s9;s10;s10;s11;s12;s13;s13;s15;s15;s18;s18;s18;s8;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000115160 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H16N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.11679999999984 0 1 AuxInfo=1/0/N:18,10,15,13,11,12,9,17,16,14,8,7,4,2,6,5,3,1/CRV:8.3,9.3,15.1,16.1/rA:34OOOOO1O1NNCCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s9;s2s10;s1s11;s7;s3s13;s4s12;s5s7s8;s6s8s14;s14;s9;s10;s10;s11;s12;s13;s13;s15;s15;s18;s18;s18;s8;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4296.inp" -scrdir="/scratch/" chk=000115160-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000115160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000132 0.000040 0.044636 0.010172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.096351e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1471.0479817032 212 496 212 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.11679999999984 AuxInfo=1/0/N:18,10,15,13,11,12,9,17,16,14,8,7,4,2,6,5,3,1/CRV:8.3,9.3,15.1,16.1/rA:34OOOOO1O1NNCCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s9;s2s10;s1s11;s7;s3s13;s4s12;s5s7s8;s6s8s14;s14;s9;s10;s10;s11;s12;s13;s13;s15;s15;s18;s18;s18;s8;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.199914 0.000000 5.045545 7.627005 0.000000 2.793368 4.957381 5.526745 0.000000 3.878161 5.120146 5.504069 6.527499 0.000000 6.052474 8.548457 2.763388 7.353854 4.659782 0.000000 2.398800 4.421698 3.723653 4.674992 2.358832 4.127014 0.000000 4.513047 6.614757 3.642863 6.552971 2.331312 2.334801 2.377701 0.000000 1.500850 2.993641 4.897996 4.138664 2.836626 5.566874 1.456578 3.720868 0.000000 2.412054 2.396602 5.440903 4.418506 4.024691 6.518877 2.546313 4.830125 1.544677 0.000000 2.434459 1.470832 6.463395 3.861588 5.084683 7.747193 3.725481 6.081804 2.415121 1.536883 0.000000 1.491812 2.510489 6.000596 2.464930 5.127310 7.369787 3.607969 5.887674 2.435260 2.427577 1.551049 0.000000 3.038038 5.303486 2.404519 4.469455 3.686948 3.634682 1.480543 2.763550 2.545780 3.119059 4.263658 4.035241 0.000000 3.942681 6.639260 1.460017 4.975937 4.158553 2.455993 2.494584 2.477182 3.746092 4.598645 5.633165 5.117767 1.543138 0.000000 2.440902 3.836400 5.663930 1.461422 6.205180 7.526459 4.283380 6.470973 3.485953 3.308745 2.593395 1.538120 4.173922 5.102683 0.000000 3.427370 5.237269 4.247229 5.837891 1.260388 3.675289 1.392835 1.431340 2.449898 3.650954 4.840679 4.754768 2.504446 2.919403 5.575771 0.000000 4.825446 7.290461 2.436760 6.326977 3.630979 1.262725 2.871123 1.390972 4.305524 5.300310 6.507782 6.149513 2.511199 1.543945 6.404695 2.526910 0.000000 3.694423 6.783752 2.473785 4.288253 4.580460 3.279082 3.113022 3.265301 4.034792 5.121241 5.820183 4.916097 2.572000 1.546682 4.827999 3.517211 2.527052 0.000000 2.127077 2.884789 5.751793 4.910260 2.311909 5.986472 2.071821 3.875184 1.101996 2.201172 2.867569 3.009589 3.439865 4.483682 4.309070 2.457272 4.747993 4.693728 0.000000 2.884169 3.342842 4.807795 4.356576 4.585238 6.236697 2.692489 4.879286 2.201970 1.103662 2.184710 2.872439 2.703077 4.228425 3.237724 3.942595 5.090583 4.925207 3.096032 0.000000 3.352326 2.475037 6.113982 5.503116 4.013380 6.916822 3.060153 5.081057 2.203201 1.100571 2.183986 3.376549 3.785515 5.270828 4.353965 3.870758 5.733204 5.950575 2.436056 1.796083 0.000000 3.349015 2.129918 6.884759 4.112594 6.090576 8.441728 4.565500 6.930155 3.392235 2.216991 1.109384 2.214637 4.844822 6.250781 2.679898 5.764232 7.237906 6.503460 3.936821 2.444395 2.727065 0.000000 2.101044 2.605009 6.917619 2.741732 5.588818 8.140927 4.412808 6.579349 3.172845 3.327939 2.216716 1.107095 4.994256 5.955529 2.178112 5.397261 6.922456 5.547448 3.444738 3.923814 4.134841 2.833807 0.000000 3.918152 5.682074 2.521159 5.311266 4.105531 3.757066 2.147474 3.078979 3.157813 3.323365 4.642878 4.727746 1.106930 2.164950 4.826139 2.974871 2.812224 3.503066 4.005835 2.693145 3.766728 5.078901 5.756001 0.000000 2.645477 4.987668 2.725250 3.526890 4.456248 4.527860 2.107848 3.793585 2.599255 2.917873 3.755486 3.360776 1.101965 2.162673 3.202999 3.372241 3.460598 2.723814 3.655150 2.365437 3.806648 4.201254 4.366146 1.795324 0.000000 2.766984 4.195988 4.952603 2.130035 6.144581 7.023551 3.989947 6.136170 3.442964 3.053304 2.765177 2.185678 3.576989 4.590187 1.113243 5.363796 5.948378 4.597986 4.430333 2.622268 4.090389 2.703164 3.100223 4.056085 2.533584 0.000000 3.411186 4.070156 6.643040 2.056764 7.179752 8.607665 5.318612 7.551921 4.406413 3.988976 2.959860 2.190266 5.211595 6.172605 1.104081 6.614516 7.493759 5.892533 5.149458 3.924069 4.934753 2.696846 2.494741 5.775959 4.217243 1.801372 0.000000 3.041011 6.148462 3.433473 4.061226 3.936392 3.814166 2.772016 3.150616 3.476851 4.769021 5.359112 4.391120 2.782763 2.209947 4.587391 3.070394 2.886183 1.104310 3.962007 4.813231 5.579047 6.171081 4.880583 3.837812 2.943577 4.574469 5.661449 0.000000 3.681152 6.783451 2.626571 3.543736 5.408158 4.172708 3.630552 4.251213 4.301377 5.180568 5.677640 4.646279 2.872055 2.161775 4.235177 4.338824 3.467224 1.104218 5.102770 4.871482 6.127647 6.223826 5.284313 3.778724 2.591328 3.993088 5.230770 1.796799 0.000000 4.717783 7.827345 2.812123 5.164763 5.170267 3.052657 4.041624 3.605170 5.048132 6.192762 6.907783 5.964635 3.522380 2.192466 5.849343 4.170077 2.703121 1.103606 5.609760 5.998890 6.982337 7.604263 6.526364 4.337108 3.774986 5.642764 6.890708 1.798339 1.789499 0.000000 5.373647 7.289529 4.476381 7.510672 2.495469 2.572709 3.278514 1.025452 4.518226 5.632809 6.899106 6.763435 3.772666 3.417649 7.437775 2.078544 2.081843 4.118082 4.478864 5.757105 5.749590 7.781845 7.393250 3.982335 4.814349 7.135699 8.513610 3.955514 5.158411 4.274884 0.000000 3.642327 0.990582 8.325913 4.988193 5.902157 9.328106 5.222519 7.423697 3.768759 3.274879 2.033970 2.704106 6.067329 7.341511 3.940823 6.046872 8.065860 7.326276 3.644090 4.143202 3.450872 2.446386 2.426444 6.521728 5.646420 4.501838 3.960330 6.647245 7.240829 8.356443 8.105943 0.000000 5.860510 8.487819 0.997450 6.396218 5.852809 2.221410 4.376970 3.738661 5.662746 6.302157 7.380474 6.907671 3.204514 1.996731 6.617530 4.632937 2.381650 2.879871 6.425546 5.711863 6.911046 7.843481 7.790378 3.251617 3.673087 5.939020 7.609047 3.867603 3.208296 2.849425 4.404242 9.204772 0.000000 2.271890 4.981570 4.924180 0.994203 5.760969 6.518802 3.994855 5.705331 3.634785 4.236323 3.948648 2.511700 3.861027 4.215502 1.993261 5.051563 5.492856 3.404082 4.374214 4.238220 5.314041 4.426677 2.850590 4.817708 3.061331 2.479996 2.863498 3.088632 2.774671 4.276952 6.640459 5.133419 5.739148 0.000000 C10H16N2O6 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 0 244.11679999999984 AuxInfo=1/0/N:18,10,15,13,11,12,9,17,16,14,8,7,4,2,6,5,3,1/CRV:8.3,9.3,15.1,16.1/rA:34OOOOO1O1NNCCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s9;s2s10;s1s11;s7;s3s13;s4s12;s5s7s8;s6s8s14;s14;s9;s10;s10;s11;s12;s13;s13;s15;s15;s18;s18;s18;s8;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6722895 0.2791183 0.2227276 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8972 LenP2D= 29521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.52D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -949.948477724984 -949.642639422980 0.305838302004 -950.220807828286 -0.578168405306 -950.358300461969 -0.137492633683 -950.369759753587 -0.011459291618 -950.378188824233 -0.008429070646 -950.378389541354 -0.000200717121 -950.378432450145 -0.000042908791 -950.378439668772 -0.000007218627 -950.378519727757 -0.000080058986 -950.378518855148 0.000000872609 -950.378520196185 -0.000001341037 -950.378520240890 -0.000000044705 -950.378520271431 -0.000000030541 -950.378520273107 -0.000000001676 -950.378520273150 -0.000000000043 -950.378520273154 -0.000000000005 -950.378520273194 -0.000000000040 -950.378520273 18 9.461694971938e+02 -5.167393420981e+03 1.799797421811e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882793. IVT= 156770 IEndB= 156770 NGot= 2818572288 MDV= 2563521188 LenX= 2563521188 LenY= 2563475803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736077. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.87D-15 1.00D-09 XBig12= 1.94D+02 7.24D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.87D-15 1.00D-09 XBig12= 8.35D+01 2.61D+00. 102 vectors produced by pass 2 Test12= 9.87D-15 1.00D-09 XBig12= 2.59D-01 5.32D-02. 102 vectors produced by pass 3 Test12= 9.87D-15 1.00D-09 XBig12= 1.86D-04 1.25D-03. 74 vectors produced by pass 4 Test12= 9.87D-15 1.00D-09 XBig12= 4.00D-08 2.02D-05. 6 vectors produced by pass 5 Test12= 9.87D-15 1.00D-09 XBig12= 2.13D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 9.87D-15 1.00D-09 XBig12= 7.51D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 490 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.601 2.771 139.888 0.789 7.331 104.141 268.868 15.705 251.438 7.952 31.163 183.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1942.500S 2017-08-29T05:09:07.000+02:00 -18.78835 -18.78455 -18.78020 -18.77508 -18.76647 -18.76253 -14.07061 -14.06365 -10.05880 -10.03870 -10.00560 -9.99580 -9.98636 -9.97440 -9.96424 -9.96259 -9.92882 -9.90639 -1.00507 -0.98681 -0.97190 -0.94885 -0.94594 -0.93294 -0.89727 -0.86604 -0.74375 -0.73769 -0.71216 -0.66424 -0.64389 -0.62651 -0.59710 -0.56615 -0.55719 -0.53223 -0.51621 -0.50161 -0.47855 -0.46828 -0.46588 -0.46034 -0.44232 -0.42703 -0.42091 -0.40902 -0.40483 -0.40180 -0.38952 -0.38127 -0.37760 -0.36849 -0.36475 -0.36047 -0.34780 -0.34362 -0.33978 -0.32382 -0.30498 -0.30376 -0.28637 -0.26894 -0.25644 -0.24905 -0.24696 -0.24588 -0.23434 -0.23258 -0.22068 -0.08301 -0.01728 0.01112 0.02097 0.03550 0.04859 0.05280 0.05928 0.06636 0.06872 0.08460 0.08901 0.09757 0.10517 0.10776 0.11947 0.12198 0.12406 0.13729 0.13848 0.14159 0.14533 0.16006 0.16748 0.16964 0.17234 0.18191 0.18575 0.19307 0.20279 0.20975 0.21746 0.22113 0.23644 0.24527 0.25721 0.26675 0.27794 0.28587 0.29653 0.30139 0.31298 0.32979 0.33275 0.34124 0.34253 0.35121 0.35586 0.36380 0.37125 0.37872 0.38237 0.39511 0.40503 0.40645 0.42123 0.43320 0.43879 0.44719 0.46447 0.47805 0.47977 0.48858 0.49686 0.50394 0.51329 0.56271 0.58566 0.59176 0.61751 0.62246 0.63754 0.65830 0.68692 0.70861 0.72297 0.73557 0.76308 0.77896 0.78143 0.78498 0.80223 0.80706 0.83000 0.83306 0.84313 0.84972 0.86617 0.87283 0.89761 0.90060 0.92249 0.94164 0.94276 0.95017 0.97441 0.98604 1.00265 1.02891 1.03018 1.04241 1.05168 1.07439 1.08511 1.10000 1.11291 1.11759 1.13501 1.16443 1.17585 1.19242 1.22871 1.23385 1.26021 1.29308 1.33430 1.40371 1.41502 1.51545 1.64427 1.64724 1.66777 1.73761 1.75179 1.79129 22.33585 22.41183 22.41466 22.49660 22.53048 22.54693 22.60131 22.61730 22.61944 22.63741 31.45511 31.47733 41.47705 41.50409 41.51057 41.52017 41.54743 41.54875 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.304695 -0.445117 -0.456600 -0.437120 -0.254094 -0.232591 -0.154389 -0.390508 -0.001776 -0.506157 -0.122441 -0.099864 -0.431974 0.161744 -0.327021 0.236856 0.091180 -0.694203 0.294914 0.240880 0.279791 0.225552 0.250677 0.272840 0.249252 0.184008 0.219202 0.235494 0.242956 0.238557 0.360132 0.342719 0.369789 0.362006 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 O O O O O O N N C C C C C C C C C C -0.304695 -0.102398 -0.086811 -0.075114 -0.254094 -0.232591 -0.154389 -0.030375 0.293137 0.014515 0.103111 0.150813 0.090118 0.161744 0.076190 0.236856 0.091180 0.022804 0.00000 -1.25038975e+00 7.54591125e-02 7.48070087e-01 1.71600842e+02 2.77147196e+00 1.39887987e+02 7.88590958e-01 7.33111755e+00 1.04140651e+02 -11.2886 -6.4127 -0.0002 0.0005 0.0007 5.7050 25.9993 35.7408 48.3282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7284 35.7259 48.3015 77.9742 84.8340 119.7459 155.9030 159.7575 176.2014 188.4767 215.7977 237.0426 254.7375 279.0574 294.6056 320.4774 328.9614 342.0813 358.0632 399.9618 412.7843 417.4262 452.7389 471.2033 482.3631 512.4669 526.4278 591.4808 629.5763 671.5418 685.9053 702.6598 722.2045 734.0690 774.7245 801.3296 826.8897 860.7985 879.9623 899.9197 933.1743 949.1605 964.5788 971.4506 990.2099 1010.2379 1033.8095 1058.7749 1077.4919 1100.6322 1113.8324 1132.5898 1151.0779 1156.7007 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