Gaussian 09 GINC-KIMIK2034 CBGUSER 000168380 EM64L-G09RevD.01 8-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 210.1219999999999 1 1 AuxInfo=1/0/N:15,16,8,9,10,11,6,13,7,14,12,5,2,4,3,1/E:(1,2)(3,4,5)/CRV:10.3,11.3,12.4,14.1,15.1/rA:38OOO1O1N4CCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;s1s3;s12;s2s4s11;s13;s13;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24029.inp" -scrdir="/scratch/" chk=000168380.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000168380 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 15 15 15 16 16 16 7 12 14 38 12 14 6 8 9 10 7 17 18 11 19 20 21 22 23 24 25 26 27 28 14 29 30 13 15 16 31 32 33 34 35 36 37 1.4281 1.3676 1.3566 0.9809 1.2241 1.2241 1.4857 1.5345 1.5343 1.5344 1.5259 1.0964 1.0956 1.5282 1.094 1.0963 1.0925 1.094 1.094 1.0939 1.094 1.0948 1.0938 1.0922 1.5098 1.0972 1.0944 1.5187 1.5241 1.5265 1.0966 1.0948 1.0956 1.0955 1.0949 1.0955 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 7 14 6 6 6 8 8 9 5 5 5 7 7 17 1 1 1 6 6 11 5 5 5 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 7 7 7 14 14 29 1 1 3 12 12 12 15 15 16 2 2 4 13 13 13 32 32 33 13 13 13 35 35 36 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 38 8 9 10 9 10 10 7 17 18 17 18 18 6 11 19 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 14 29 30 29 30 30 3 13 13 15 16 31 16 31 31 4 11 11 32 33 34 33 34 34 35 36 37 36 37 37 115.6378 111.9072 110.7488 110.7374 110.7532 108.1684 108.162 108.1689 109.6886 108.1798 106.0238 111.5279 112.0518 109.152 109.3981 107.5508 109.8636 110.3089 112.1426 107.458 107.3743 110.7156 109.4536 106.2994 108.384 114.3203 108.105 108.068 108.9253 110.6182 110.5909 110.4504 107.9739 108.4085 110.3257 110.0685 108.6179 111.3876 111.1825 110.2251 113.9673 108.4174 107.3408 105.4079 125.6346 109.5519 124.8114 109.7248 110.7712 108.4164 110.9846 109.2524 107.6203 123.4185 112.5736 124.0054 110.9595 111.2837 110.8097 108.2407 108.0111 107.3909 110.8206 110.7033 111.4913 108.0794 108.0713 107.533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 38 38 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 17 17 17 18 18 18 1 1 1 6 6 6 19 19 19 7 7 29 29 30 30 1 1 1 3 3 3 12 12 12 16 16 16 31 31 31 12 12 12 15 15 15 31 31 31 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 12 12 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 11 19 3 13 4 11 7 17 18 7 17 18 7 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 11 19 1 11 19 1 11 19 14 29 30 14 29 30 14 29 30 2 4 2 4 2 4 15 16 31 15 16 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 -178.9982 -59.1766 57.4915 -29.9978 150.5031 -0.3613 -179.8016 58.7309 -179.4173 -62.4434 178.7289 -59.4193 57.5546 -61.2695 60.5823 177.5562 160.5184 -83.8407 43.0677 38.9957 154.6366 -78.455 -77.9435 37.6973 164.6058 -60.9624 58.7969 178.8218 60.5673 -179.6734 -59.6485 177.502 -62.7386 57.2862 -169.9054 -50.6846 71.5338 68.5593 -172.2199 -50.0016 -48.3795 70.8412 -166.9404 -64.2465 177.6409 57.9077 175.9269 57.8143 -61.9189 53.2223 -64.8904 175.3764 -62.3415 177.4022 59.1309 56.8996 -63.3568 178.3719 179.4263 59.17 -59.1013 -92.1506 88.413 29.1695 -150.267 142.5817 -36.8547 89.0881 -148.0323 -30.1589 -90.416 32.4636 150.3369 -178.6572 60.7494 -58.6705 58.5894 -62.004 178.5761 -59.9248 179.4818 60.0619 176.3128 56.4017 -63.2629 -61.5408 178.548 58.8834 57.9548 -61.9563 178.3791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 228 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 38 38 38 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= 49230 LenC2= 9185 LenP2D= 29872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.66D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00184 0.00233 0.00279 0.00334 0.00405 0.00431 0.00438 0.00592 0.00689 0.01138 0.02256 0.02492 0.03468 0.03823 0.04086 0.04219 0.04510 0.04599 0.04799 0.04955 0.05124 0.05271 0.05380 0.05466 0.05495 0.05594 0.05677 0.05746 0.05759 0.05789 0.05806 0.05835 0.05870 0.05900 0.05958 0.06205 0.07795 0.08974 0.09305 0.12692 0.12804 0.14236 0.14926 0.15332 0.15664 0.15818 0.15909 0.15966 0.15997 0.16001 0.16005 0.16020 0.16030 0.16057 0.16073 0.16125 0.16145 0.16232 0.16470 0.16598 0.17605 0.19657 0.20355 0.22412 0.23524 0.24667 0.26191 0.26547 0.27713 0.28787 0.28972 0.29267 0.29429 0.29609 0.30581 0.31032 0.31418 0.32700 0.33892 0.33993 0.34065 0.34095 0.34121 0.34169 0.34178 0.34204 0.34239 0.34266 0.34276 0.34297 0.34332 0.34345 0.34360 0.34366 0.34393 0.34411 0.34453 0.34672 0.34919 0.38335 0.41638 0.43341 0.48534 0.51190 0.53697 0.89937 0.93826 RFO step: Lambda=-1.30464494D-08. 1 2 0.00063791 0.00000026 0.00000017 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.81045 2.73503 2.66240 1.88313 2.35172 2.34914 2.93181 2.89887 2.89293 2.88603 2.90181 2.08715 2.08207 2.93476 2.09088 2.08049 2.07434 2.08020 2.07982 2.08005 2.08012 2.08043 2.08023 2.07627 2.87645 2.08856 2.08085 2.86167 2.92415 2.95071 2.08935 2.08507 2.08488 2.08812 2.08520 2.08565 2.08624 2.00748 1.91644 1.92587 1.87768 1.95175 1.89397 1.91333 1.89989 2.02821 1.85624 1.86665 1.88356 1.93554 1.88808 1.89535 1.90798 1.89227 1.94859 1.95195 1.86662 1.89473 1.89285 1.89471 1.94327 1.91916 1.91813 1.90258 1.90720 1.90231 1.91776 1.91640 1.91741 1.89303 1.90866 1.91134 1.91382 1.91337 1.92333 1.97949 1.91561 1.88859 1.90983 1.87780 1.89013 2.09979 1.94073 2.24228 1.93207 1.88185 1.88778 1.94350 1.92755 1.88929 2.13855 1.94165 2.20298 1.91122 1.93054 1.95693 1.89036 1.88512 1.88791 1.89923 1.95771 1.92659 1.89373 1.89003 1.89514 2.74902 -1.40435 0.62466 -0.17676 2.93754 0.06163 -3.08247 1.42550 -2.76113 -0.74655 -2.79441 -0.69786 1.31672 -0.70908 1.38747 -2.88113 -3.06527 -0.95145 1.13207 1.16465 -3.00471 -0.92118 -0.90826 1.20557 -2.99409 -0.91111 1.18501 -3.00265 1.17262 -3.01444 -0.91892 -3.02920 -0.93308 1.16245 -3.01466 -0.92817 1.18103 1.12679 -3.06991 -0.96071 -0.94245 1.14403 -3.02996 -1.02241 -3.12728 1.06505 -3.10418 1.07412 -1.01673 1.11385 -0.99103 -3.08188 -0.83420 -2.97620 1.24770 1.26328 -0.87872 -2.93800 -2.87947 1.26172 -0.79756 -1.25219 1.88678 0.89299 -2.25123 2.94292 -0.20130 2.42510 -1.72826 0.31113 -0.74659 1.38323 -2.86056 3.08587 1.00379 -1.10515 0.99259 -1.08949 3.08476 -1.10704 3.09406 0.98512 3.07994 0.98453 -1.13140 -1.08050 3.10727 0.99134 1.04154 -1.05387 3.11338 0.00004 -0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 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-0.00010 -0.00009 0.00019 0.00020 0.00019 0.00035 0.00036 0.00035 0.00035 0.00037 0.00035 0.00023 0.00026 0.00022 0.00017 0.00021 0.00017 0.00018 0.00021 0.00017 2.81058 2.73496 2.66237 1.88313 2.35178 2.34914 2.93175 2.89888 2.89293 2.88602 2.90182 2.08717 2.08207 2.93471 2.09087 2.08048 2.07433 2.08019 2.07982 2.08006 2.08012 2.08043 2.08024 2.07628 2.87651 2.08857 2.08085 2.86165 2.92419 2.95080 2.08934 2.08507 2.08488 2.08811 2.08520 2.08565 2.08624 2.00747 1.91644 1.92595 1.87766 1.95172 1.89394 1.91330 1.89992 2.02825 1.85623 1.86667 1.88351 1.93549 1.88816 1.89541 1.90783 1.89222 1.94865 1.95197 1.86666 1.89468 1.89290 1.89472 1.94330 1.91919 1.91808 1.90257 1.90721 1.90232 1.91775 1.91641 1.91739 1.89304 1.90867 1.91135 1.91383 1.91337 1.92330 1.97952 1.91569 1.88862 1.90976 1.87774 1.89011 2.09981 1.94083 2.24216 1.93212 1.88175 1.88786 1.94341 1.92759 1.88931 2.13855 1.94169 2.20294 1.91118 1.93050 1.95696 1.89039 1.88513 1.88793 1.89921 1.95770 1.92652 1.89371 1.89006 1.89521 2.74839 -1.40495 0.62400 -0.17688 2.93733 0.06140 -3.08253 1.42518 -2.76153 -0.74685 -2.79475 -0.69826 1.31642 -0.70940 1.38708 -2.88143 -3.06567 -0.95182 1.13167 1.16426 -3.00508 -0.92159 -0.90865 1.20520 -2.99450 -0.91139 1.18471 -3.00294 1.17241 -3.01467 -0.91914 -3.02944 -0.93334 1.16219 -3.01481 -0.92831 1.18086 1.12658 -3.07011 -0.96094 -0.94263 1.14387 -3.03014 -1.02243 -3.12721 1.06501 -3.10417 1.07424 -1.01673 1.11383 -0.99094 -3.08191 -0.83395 -2.97593 1.24792 1.26355 -0.87843 -2.93776 -2.87909 1.26211 -0.79722 -1.25118 1.88797 0.89408 -2.24996 2.94391 -0.20013 2.42524 -1.72827 0.31113 -0.74655 1.38313 -2.86065 3.08606 1.00399 -1.10496 0.99294 -1.08913 3.08510 -1.10669 3.09443 0.98548 3.08017 0.98479 -1.13117 -1.08033 3.10748 0.99151 1.04172 -1.05366 3.11356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.002379 0.000638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.789352e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 15 15 15 16 16 16 7 12 14 38 12 14 6 8 9 10 7 17 18 11 19 20 21 22 23 24 25 26 27 28 14 29 30 13 15 16 31 32 33 34 35 36 37 1.4872 1.4473 1.4089 0.9965 1.2445 1.2431 1.5514 1.534 1.5309 1.5272 1.5356 1.1045 1.1018 1.553 1.1064 1.1009 1.0977 1.1008 1.1006 1.1007 1.1008 1.1009 1.1008 1.0987 1.5222 1.1052 1.1011 1.5143 1.5474 1.5614 1.1056 1.1034 1.1033 1.105 1.1034 1.1037 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 7 14 6 6 6 8 8 9 5 5 5 7 7 17 1 1 1 6 6 11 5 5 5 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 7 7 7 14 14 29 1 1 3 12 12 12 15 15 16 2 2 4 13 13 13 32 32 33 13 13 13 35 35 36 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 38 8 9 10 9 10 10 7 17 18 17 18 18 6 11 19 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 14 29 30 29 30 30 3 13 13 15 16 31 16 31 31 4 11 11 32 33 34 33 34 34 35 36 37 36 37 37 115.02 109.8038 110.3442 107.5834 111.827 108.5164 109.6256 108.8558 116.2081 106.3549 106.9514 107.9202 110.8985 108.1791 108.5953 109.319 108.4194 111.6458 111.8384 106.9493 108.5601 108.4525 108.5589 111.3414 109.9598 109.9009 109.0097 109.2742 108.9943 109.8797 109.8016 109.8594 108.4627 109.3583 109.5115 109.6537 109.628 110.1988 113.4164 109.7561 108.2082 109.4254 107.59 108.2965 120.3089 111.1959 128.4733 110.6992 107.8223 108.1616 111.3544 110.4404 108.2483 122.53 111.2484 126.2214 109.505 110.6119 112.1241 108.3098 108.0092 108.1693 108.8176 112.1682 110.3857 108.5029 108.2906 108.5835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 38 38 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 17 17 17 18 18 18 1 1 1 6 6 6 19 19 19 7 7 29 29 30 30 1 1 1 3 3 3 12 12 12 16 16 16 31 31 31 12 12 12 15 15 15 31 31 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 12 12 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 11 19 3 13 4 11 7 17 18 7 17 18 7 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 11 19 1 11 19 1 11 19 14 29 30 14 29 30 14 29 30 2 4 2 4 2 4 15 16 31 15 16 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 157.5073 -80.4633 35.7906 -10.1274 168.3089 3.5311 -176.6127 81.6754 -158.2013 -42.7743 -160.108 -39.9847 75.4424 -40.6271 79.4962 -165.0767 -175.6273 -54.514 64.8631 66.7296 -172.157 -52.78 -52.0393 69.074 -171.5489 -52.2029 67.8959 -172.0394 67.1864 -172.7148 -52.6501 -173.5601 -53.4613 66.6034 -172.727 -53.1801 67.6678 64.5605 -175.8927 -55.0448 -53.9985 65.5484 -173.6037 -58.5796 -179.1802 61.0228 -177.8567 61.5427 -58.2543 63.8189 -56.7817 -176.5788 -47.7963 -170.5235 71.488 72.3804 -50.3468 -168.3352 -164.9814 72.2914 -45.6971 -71.7453 108.1044 51.1644 -128.9859 168.6169 -11.5334 138.9478 -99.0221 17.8262 -42.7765 79.2535 -163.8982 176.8075 57.5129 -63.3202 56.8712 -62.4234 176.7435 -63.4289 177.2765 56.4434 176.4676 56.4094 -64.8243 -61.9082 178.0336 56.7999 59.6757 -60.3825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 210.1219999999999 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H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 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 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AuxInfo=1/0/N:15,16,8,9,10,11,6,13,7,14,12,5,2,4,3,1/E:(1,2)(3,4,5)/CRV:10.3,11.3,12.4,14.1,15.1/rA:38OOO1O1N4CCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;s1s3;s12;s2s4s11;s13;s13;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.540603 0.000000 2.336965 5.273261 0.000000 3.381540 2.326773 4.387931 0.000000 3.023531 4.382066 4.641275 5.614132 0.000000 2.454856 3.010662 4.149598 4.307259 1.551447 0.000000 1.487227 3.099184 2.726420 3.490585 2.620923 1.535574 0.000000 3.013846 4.644710 4.944803 5.686260 1.534015 2.532786 3.320662 0.000000 4.490623 5.030937 6.096683 6.686007 1.530871 2.487074 3.880236 2.487639 0.000000 3.337256 5.503253 4.187735 6.347380 1.527219 2.549765 2.961225 2.501868 2.487403 0.000000 2.480298 2.419980 3.272020 2.469516 3.980393 2.555218 1.553007 4.652398 5.014372 4.450272 0.000000 1.447317 4.682435 1.244479 3.846338 4.189499 3.750784 2.475338 4.158652 5.704393 4.050591 3.171659 0.000000 2.443927 5.406145 2.487340 4.263615 5.171383 4.888330 3.797456 4.706868 6.684756 5.142020 4.369685 1.514329 0.000000 2.882559 1.408882 4.175888 1.243112 4.607732 3.194266 2.570538 4.898516 5.577532 5.411900 1.522152 3.697450 4.463273 0.000000 3.679962 6.905323 3.002397 5.750847 6.032945 6.016333 4.933819 5.546667 7.545301 5.665899 5.655090 2.518756 1.547395 5.942342 0.000000 3.314753 5.395137 3.205044 3.673090 6.288883 5.686288 4.480851 5.885041 7.762417 6.423951 4.521726 2.485702 1.561446 4.290563 2.567524 0.000000 3.401877 3.324056 4.738221 4.820460 2.142863 1.104472 2.149775 3.429610 2.507593 2.914028 2.781434 4.571172 5.832876 3.610508 6.925284 6.558554 0.000000 2.745864 2.287821 4.785406 3.946146 2.148880 1.101786 2.186081 2.596715 2.814280 3.458954 2.787915 4.170003 5.078199 2.865390 6.357068 5.715046 1.786926 0.000000 2.115643 4.115884 2.333357 4.316369 2.921703 2.201421 1.106446 3.837144 4.147637 2.684965 2.153582 2.566291 4.052077 3.475583 4.911635 4.849881 2.500758 3.114683 0.000000 3.881944 5.741159 5.558206 6.743083 2.154163 3.479633 4.243182 1.100947 2.760291 2.656888 5.660446 4.829046 5.268054 5.982538 5.855615 6.582428 4.258524 3.647771 4.577520 0.000000 2.210478 4.469902 4.153602 5.067071 2.150368 2.702244 2.963730 1.097691 3.433918 2.795840 4.269725 3.229830 3.629088 4.454286 4.506125 4.829901 3.754192 2.779932 3.516989 1.815658 0.000000 3.539304 4.306671 5.704443 5.622513 2.154032 2.791049 3.792936 1.100792 2.642554 3.446029 4.884238 4.824505 5.266613 4.841094 6.264399 6.261222 3.627757 2.414554 4.512371 1.803115 1.799801 0.000000 4.754204 4.561707 6.611470 6.466701 2.156964 2.635174 4.158447 2.769983 1.100594 3.440756 5.061220 6.101137 7.000608 5.359207 8.017568 7.934725 2.643455 2.529255 4.657036 3.220031 3.712490 2.468645 0.000000 4.957467 5.363711 6.267778 7.027097 2.160459 2.773745 4.063084 3.444518 1.100717 2.661164 5.079295 6.082621 7.229341 5.850260 8.058382 8.272219 2.359480 3.313194 4.124626 3.714097 4.277896 3.690845 1.801883 0.000000 5.136641 5.996100 6.696302 7.583226 2.156883 3.446583 4.737341 2.647451 1.100753 2.766724 5.990242 6.266192 7.122332 6.530331 7.832360 8.322739 3.578733 3.742242 4.932341 2.463300 3.691222 2.856044 1.801049 1.801788 0.000000 4.243630 6.436465 5.063452 7.351034 2.146937 3.487719 4.034544 2.756680 2.651530 1.100917 5.537295 4.889560 5.816418 6.433500 6.160716 7.203205 3.818565 4.274911 3.766720 2.453140 3.228374 3.701457 3.692737 2.888229 2.472252 0.000000 3.842303 5.666099 4.344062 6.551784 2.158406 2.730520 3.069681 3.457635 2.762060 1.100810 4.370903 4.477526 5.754017 5.539755 6.286554 6.924945 2.686634 3.774559 2.534586 3.694937 3.759554 4.284235 3.722125 2.477108 3.208660 1.799725 0.000000 2.727137 5.530324 3.272095 5.966513 2.158807 2.849425 2.709112 2.692748 3.443880 1.098716 4.230269 3.142064 4.193713 5.190611 4.605030 5.536460 3.431525 3.729220 2.338184 2.905600 2.539529 3.734535 4.283985 3.704503 3.725347 1.797729 1.803933 0.000000 3.432378 2.618329 4.117179 3.208469 4.216306 2.727532 2.189450 5.145435 4.968354 4.706285 1.105218 4.178836 5.448444 2.158114 6.685630 5.611967 2.499640 3.002934 2.567304 6.134166 4.968836 5.316148 4.967338 4.830059 6.019466 5.783185 4.406574 4.703359 0.000000 2.799902 3.335277 2.763383 2.598102 4.771192 3.482006 2.166343 5.404825 5.913779 4.968208 1.101141 2.957712 4.150324 2.131316 5.313474 4.123091 3.705723 3.826957 2.365294 6.354536 4.875522 5.757570 6.068094 5.930327 6.844754 6.058878 4.836868 4.558531 1.788333 0.000000 2.429097 5.195765 3.309609 4.367522 4.836330 4.701265 3.912832 4.083576 6.287634 5.030669 4.618722 2.135270 1.105638 4.501159 2.193592 2.177554 5.743452 4.721770 4.369619 4.619172 2.988195 4.525469 6.514290 6.973608 6.648354 5.611469 5.796140 4.193175 5.683054 4.649447 0.000000 4.521734 7.542159 4.045946 6.264960 6.888268 6.893754 5.867815 6.222486 8.380416 6.618628 6.513456 3.469602 2.179908 6.608535 1.103373 2.777671 7.852976 7.118766 5.945655 6.485466 5.160698 6.847961 8.790873 8.971176 8.618690 7.050801 7.306204 5.582536 7.579316 6.179972 2.547537 0.000000 4.133844 7.309952 2.781068 5.989092 6.554140 6.425125 5.180323 6.287571 8.073155 6.032112 5.762442 2.758207 2.193997 6.208480 1.103270 2.839478 7.226127 6.874201 4.977562 6.628161 5.284378 7.058040 8.601528 8.461418 8.420919 6.586240 6.490991 4.943967 6.744176 5.229875 3.109380 1.788712 0.000000 3.794748 7.230195 3.263417 6.390976 5.641044 5.897853 4.991005 5.122295 7.103170 5.114451 5.972074 2.827786 2.214346 6.395949 1.104985 3.542133 6.802867 6.327376 4.873139 5.246147 4.169262 5.949017 7.675881 7.626881 7.259717 5.448196 5.804714 4.056979 6.940658 5.750080 2.543563 1.786704 1.788432 0.000000 4.200227 6.150693 4.214096 4.418681 7.069358 6.569511 5.469392 6.470530 8.527870 7.246119 5.544599 3.441440 2.183391 5.150065 2.811543 1.103439 7.498154 6.504924 5.883020 7.092790 5.392478 6.782312 8.661508 9.121932 9.014925 7.942212 7.837519 6.346863 6.638220 5.195974 2.491952 2.569149 3.212279 3.810822 0.000000 3.131043 4.488214 3.511881 2.645550 6.079609 5.270878 4.141428 5.734464 7.473434 6.440029 3.915981 2.730006 2.226376 3.401253 3.538983 1.103681 6.103022 5.147794 4.703705 6.565632 4.754516 5.952413 7.511775 7.978414 8.129418 7.296820 6.896035 5.683235 4.982784 3.628858 2.547143 3.808334 3.843469 4.408348 1.791274 0.000000 3.858413 5.928647 3.055750 4.029532 6.854838 6.176602 4.809203 6.640217 8.343120 6.822229 4.699780 2.772301 2.204056 4.672622 2.795003 1.103993 6.939591 6.333677 4.984927 7.332740 5.608901 7.100089 8.584570 8.737588 8.946105 7.643682 7.188991 5.892065 5.730953 4.055712 3.098412 3.084855 2.618475 3.833847 1.789135 1.792631 0.000000 4.202745 0.996510 5.983196 2.418270 5.160238 3.898053 3.997123 5.208553 5.759166 6.355826 3.290703 5.287862 5.788771 1.982248 7.326175 5.601761 4.263626 3.042894 5.041535 6.289034 5.000277 4.722197 5.174825 6.177725 6.667939 7.243963 6.595375 6.354862 3.535733 4.084734 5.489497 7.845616 7.787360 7.721248 6.223009 4.607915 6.203953 0.000000 0.5790389 0.3869211 0.2759579 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= 201 201 202 202 202 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 49230 LenC2= 9128 LenP2D= 29524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.23D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -786.339876204709 -786.261459725198 0.078416479511 -786.613963502312 -0.352503777115 -786.519460674081 0.094502828232 -786.722269318822 -0.202808644742 -786.768139804478 -0.045870485656 -786.768474252925 -0.000334448448 -786.768818183228 -0.000343930303 -786.768841664061 -0.000023480833 -786.768863338624 -0.000021674563 -786.768863808231 -0.000000469607 -786.768864024431 -0.000000216200 -786.768864144217 -0.000000119787 -786.768864225303 -0.000000081086 -786.768864227708 -0.000000002405 -786.768864227808 -0.000000000100 -786.768864227815 -0.000000000008 -786.768864227834 -0.000000000018 -786.768864228 18 7.840853878446e+02 -4.381802384026e+03 1.530033933077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.73657960e+00 -8.55301590e-01 7.06670560e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014776873 0.003261612 0.021207287 -0.029352048 0.010594722 -0.003079467 -0.006421316 -0.000078824 -0.036853249 0.031234360 -0.002798044 0.024543601 -0.013918164 -0.032409130 0.001198183 0.007935935 0.001426637 0.000058675 -0.006309296 0.022549227 -0.019074925 -0.015923556 -0.015563341 0.008678507 0.006832404 0.004034808 -0.004750986 -0.004203624 -0.000766681 0.005389409 -0.008736801 0.022165752 -0.008665214 0.048133721 -0.010980789 0.031597674 0.004692840 0.004734802 0.001878832 0.002717417 -0.008999524 -0.022498316 -0.004075886 -0.010387475 0.001893675 0.003710379 0.002826542 -0.007037141 0.000313315 0.004096339 -0.002819400 0.003113340 0.005112914 0.001637742 -0.002034178 -0.001954930 -0.007620664 -0.006119393 -0.002294954 0.002483079 0.004579503 0.005514402 0.002152873 0.005526087 0.000183005 -0.001825520 -0.000739400 0.001741969 0.004347791 -0.004293663 0.003132160 -0.000753993 -0.001775316 -0.002477798 0.000996643 -0.002561460 -0.003116522 -0.000211262 -0.002064478 0.001746884 -0.004141169 0.002550814 0.000407737 -0.002348864 -0.005158725 0.001096084 -0.002757974 0.002787289 -0.008265752 -0.000914772 -0.004864985 0.002196244 0.002963146 0.003489326 0.000148508 0.003752867 0.003318215 -0.003242568 -0.004376302 -0.005948417 -0.004328494 0.004768535 0.002370282 -0.000367057 0.005058883 0.001254525 0.005938038 -0.000941926 0.001584828 -0.003422773 -0.004035084 0.003132999 0.008546272 0.010098827 0.048133721 0.010863938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -786.803355850307 -786.803381996991 -0.000026146685 -786.803382066827 -0.000000069836 -786.803382130176 -0.000000063349 -786.803382226382 -0.000000096206 -786.803382235301 -0.000000008919 -786.803382235665 -0.000000000364 -786.803382235672 -0.000000000007 -786.803382235672 0.000000000000 -786.803382236 9 7.830230522415e+02 -4.316926460177e+03 1.498508812319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 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 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 -18.936475 -18.931307 -18.888275 -18.887221 -14.291908 -10.160439 -10.148962 -10.121926 -10.111908 -10.106644 -10.104106 -10.095438 -10.052256 -10.029014 -9.983180 -9.982139 -1.136805 -1.131954 -1.089861 -1.059414 -1.057914 -0.889664 -0.841261 -0.836155 -0.834829 -0.823852 -0.756090 -0.719978 -0.713716 -0.694659 -0.661954 -0.636818 -0.635374 -0.622307 -0.618334 -0.569840 -0.563141 -0.561347 -0.553236 -0.544986 -0.535304 -0.532777 -0.520432 -0.518289 -0.517425 -0.515243 -0.513839 -0.507707 -0.501743 -0.489307 -0.481633 -0.471061 -0.458585 -0.444474 -0.437289 -0.428283 -0.417829 -0.402285 -0.398154 -0.394976 -0.389236 -0.353921 -0.350228 -0.176831 -0.172120 -0.142063 -0.095852 -0.092362 -0.088711 -0.082971 -0.075808 -0.068556 -0.049159 -0.039769 -0.029313 -0.023189 -0.019940 -0.012938 -0.006035 0.000279 0.005767 0.009360 0.013632 0.020937 0.024056 0.030425 0.034742 0.038713 0.042029 0.055399 0.063814 0.064584 0.070910 0.077870 0.082466 0.085592 0.097669 0.099459 0.115424 0.122120 0.126338 0.131357 0.133621 0.144996 0.147277 0.151863 0.164349 0.169146 0.178930 0.185893 0.188020 0.195440 0.203205 0.204736 0.215708 0.224240 0.225316 0.239750 0.249974 0.256396 0.272685 0.286195 0.293299 0.309860 0.315451 0.322620 0.336378 0.343565 0.365237 0.380084 0.386933 0.395703 0.407835 0.416665 0.455963 0.496872 0.503331 0.528144 0.548568 0.557763 0.581290 0.584357 0.635898 0.639944 0.655630 0.673210 0.692144 0.707659 0.730758 0.735723 0.750588 0.773992 0.778321 0.787031 0.804428 0.827880 0.862487 0.869980 0.875553 0.882747 0.903500 0.920521 0.931919 0.935337 0.956030 0.963889 0.978287 0.989711 1.000896 1.022049 1.038316 1.044851 1.060417 1.064257 1.094100 1.099839 1.119832 1.130218 1.149557 1.186136 1.205237 1.230273 1.283687 1.393634 1.485104 1.557895 1.611596 1.691887 22.253024 22.286863 22.329719 22.388561 22.411042 22.422589 22.474908 22.482538 22.509158 22.533541 22.554644 31.287663 41.328157 41.398113 41.428801 41.431211 29.115760 29.116356 29.116251 29.116641 22.050334 15.957859 15.956418 15.959213 15.956044 15.955919 15.955784 15.955636 15.954536 15.957952 15.956946 15.956701 2.477571 2.491476 1.825353 2.773120 2.855374 1.565815 1.424021 1.436278 1.442596 1.516558 1.656478 1.548063 1.374054 1.727678 1.574752 1.190139 1.334061 1.339044 1.428566 1.472239 1.307919 1.427209 1.247490 1.321578 1.404879 2.033501 1.312560 1.293634 1.622792 1.233293 1.287272 1.592051 1.508446 1.204513 1.609631 1.449544 2.232878 1.396348 1.725640 1.187451 1.587835 1.544088 1.203173 2.159006 2.294420 2.403202 2.429589 2.292052 2.263545 1.761334 1.998306 1.733093 1.645242 1.608869 1.833977 1.732413 1.344581 1.148410 1.189834 1.336438 1.322134 1.259042 1.408169 1.585312 1.414042 1.338367 1.508414 1.351261 1.411933 1.617799 1.322666 1.409202 1.736514 1.292964 1.570026 1.632242 1.359872 1.453427 1.554018 1.180849 1.113542 1.411126 1.523672 1.503150 1.534137 1.525337 1.441599 1.700365 1.428359 1.630622 1.651692 1.796383 1.741925 1.693324 1.555579 1.564842 1.063664 1.467551 2.001212 1.609116 1.883421 1.681134 2.059263 1.118385 1.550852 1.778602 2.314016 1.736632 1.861850 2.290424 2.016657 2.224021 2.411453 2.343599 2.911899 1.860870 2.473495 1.958520 2.367148 2.541969 2.444985 2.190371 2.424726 2.281817 2.541527 2.422210 2.622755 2.551020 2.628828 2.485925 2.728643 2.957987 2.744637 2.930247 2.782220 2.977157 2.980325 3.060629 2.739234 3.040884 2.929717 2.779883 2.963429 2.914432 2.891303 2.911110 2.820541 2.862442 2.719257 2.703184 2.645298 2.642019 2.841575 2.695847 2.736810 2.656405 2.711448 2.687445 2.711991 2.633825 2.712825 2.775852 2.769595 2.743790 2.809685 3.185795 3.058185 4.311861 4.850624 5.108448 5.232405 5.247066 57.405662 57.405160 57.386131 57.403730 57.397262 57.397666 57.405095 57.392294 57.387177 57.397354 57.375737 80.069152 105.853942 105.846413 105.842428 105.840480 7.830230522415D+02 PT6802.800S Fri Sep 8 19:21:59 2017 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 37 38 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.269131 -0.397805 -0.180130 -0.182699 -0.084561 -0.465266 -0.038272 -0.546864 -0.546634 -0.570015 -0.587498 0.245288 -0.180759 0.181729 -0.696170 -0.681151 0.296609 0.302543 0.299499 0.256377 0.280367 0.289432 0.272848 0.268542 0.268784 0.266739 0.274747 0.283540 0.273496 0.319887 0.256734 0.253828 0.239911 0.198431 0.232486 0.230726 0.234564 0.399851 1.00000 -10.16044 -10.14896 -10.12193 -10.11191 -10.10664 -10.10411 -10.09544 -10.05226 -10.02901 -9.98318 -9.98214 -1.13681 -1.13195 -1.08986 -1.05941 -1.05791 -0.88966 -0.84126 -0.83615 -0.83483 -0.82385 -0.75609 -0.71998 -0.71372 -0.69466 -0.66195 -0.63682 -0.63537 -0.62231 -0.61833 -0.56984 -0.56314 -0.56135 -0.55324 -0.54499 -0.53530 -0.53278 -0.52043 -0.51829 -0.51742 -0.51524 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13244 0.85922 0.94597 0.93439 1.05556 1.18178 1.16451 0.26713 0.40928 0.38716 1.13236 0.85941 0.95170 0.88788 1.17016 1.18004 1.09720 0.40762 0.43023 0.32577 1.13254 0.85910 0.97905 0.85683 1.23216 1.07920 1.06413 0.42178 0.38398 0.19718 1.13257 0.85910 0.98183 0.85381 1.07568 1.08464 1.20722 0.22262 0.37400 0.39784 1.15948 0.83083 0.83066 0.77310 0.99201 0.99207 0.99676 0.17454 0.18224 0.16706 1.17436 0.81401 0.73463 0.66991 0.89636 0.75744 0.96733 0.11454 0.03455 0.24742 1.17443 0.81402 0.73995 0.58944 0.79091 0.87897 0.87634 0.00199 0.06654 0.09342 1.17430 0.81418 0.73870 0.72213 0.96891 0.95016 0.75049 0.19857 0.17864 0.06694 1.17431 0.81420 0.73959 0.70900 0.70885 0.97759 0.98137 0.03690 0.20264 0.20908 1.17429 0.81420 0.73745 0.72413 0.99115 0.83325 0.84996 0.20719 0.12333 0.12808 1.17421 0.81412 0.72482 0.68644 0.95397 0.85391 0.89394 0.22759 0.06941 0.12253 1.17478 0.81373 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-0.000007382 0.000009140 -0.000002593 -0.000034214 0.000004036 0.000001799 -0.000007653 0.000004801 0.000018170 0.000000147 -0.000008762 -0.000016909 0.000005691 -0.000032523 0.000027968 -0.000028417 -0.000005147 -0.000004357 0.000000812 0.000000652 0.000005006 0.000006093 0.000001300 0.000002711 0.000002896 0.000001432 -0.000016455 -0.000011568 -0.000031111 0.000009957 0.000057805 -0.000033401 -0.000018854 -0.000008342 -0.000003216 -0.000000348 0.000023890 0.000004457 -0.000015031 -0.000004087 0.000028754 0.000018080 -0.000004810 0.000001581 0.000002490 -0.000006881 0.000006107 0.000004189 -0.000000646 0.000006342 0.000000201 0.000000211 -0.000005149 0.000003592 -0.000003623 -0.000002694 0.000001724 0.000005017 0.000006930 0.000003893 -0.000000911 0.000001801 0.000005568 0.000001068 -0.000001219 0.000006568 0.000000804 -0.000002401 0.000006485 -0.000000643 -0.000002027 0.000004461 0.000000644 -0.000003863 0.000004154 -0.000000519 -0.000004379 0.000002141 0.000000512 0.000003729 0.000006497 0.000001600 0.000004300 -0.000002508 0.000002621 0.000004921 -0.000002703 0.000000533 -0.000005010 -0.000004174 0.000001462 -0.000003890 -0.000002686 -0.000001055 -0.000002248 -0.000002512 -0.000000860 -0.000004173 -0.000008338 0.000000698 0.000000496 -0.000007373 0.000000329 -0.000004971 -0.000010177 -0.000003476 0.000005235 -0.000000110 0.000002211 210.1219999999999 AuxInfo=1/0/N:15,16,8,9,10,11,6,13,7,14,12,5,2,4,3,1/E:(1,2)(3,4,5)/CRV:10.3,11.3,12.4,14.1,15.1/rA:38OOO1O1N4CCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;s1s3;s12;s2s4s11;s13;s13;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000168380 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H22NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 1 1 AuxInfo=1/0/N:15,16,8,9,10,11,6,13,7,14,12,5,2,4,3,1/E:(1,2)(3,4,5)/CRV:10.3,11.3,12.4,14.1,15.1/rA:38OOO1O1N4CCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;s1s3;s12;s2s4s11;s13;s13;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16581.inp" -scrdir="/scratch/" chk=000168380-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000168380 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000237 0.000056 0.096006 0.028047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.163667e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1248.5912223888 204 472 204 63 63 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 38 38 38 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 0 0 210.1219999999999 AuxInfo=1/0/N:15,16,8,9,10,11,6,13,7,14,12,5,2,4,3,1/E:(1,2)(3,4,5)/CRV:10.3,11.3,12.4,14.1,15.1/rA:38OOO1O1N4CCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;s1s3;s12;s2s4s11;s13;s13;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.540603 0.000000 2.336965 5.273261 0.000000 3.381540 2.326773 4.387930 0.000000 3.023530 4.382066 4.641274 5.614132 0.000000 2.454857 3.010662 4.149598 4.307259 1.551447 0.000000 1.487226 3.099184 2.726420 3.490585 2.620923 1.535574 0.000000 3.013846 4.644710 4.944803 5.686261 1.534015 2.532786 3.320662 0.000000 4.490623 5.030937 6.096682 6.686007 1.530871 2.487073 3.880236 2.487639 0.000000 3.337256 5.503253 4.187735 6.347380 1.527219 2.549764 2.961224 2.501869 2.487402 0.000000 2.480299 2.419980 3.272020 2.469515 3.980393 2.555219 1.553008 4.652399 5.014372 4.450272 0.000000 1.447317 4.682435 1.244479 3.846338 4.189498 3.750783 2.475337 4.158652 5.704393 4.050590 3.171659 0.000000 2.443927 5.406145 2.487340 4.263615 5.171383 4.888330 3.797455 4.706868 6.684756 5.142020 4.369685 1.514329 0.000000 2.882559 1.408882 4.175887 1.243112 4.607731 3.194266 2.570537 4.898516 5.577531 5.411900 1.522151 3.697450 4.463272 0.000000 3.679961 6.905323 3.002397 5.750847 6.032944 6.016332 4.933818 5.546666 7.545301 5.665899 5.655089 2.518756 1.547395 5.942341 0.000000 3.314753 5.395138 3.205044 3.673090 6.288883 5.686288 4.480851 5.885041 7.762417 6.423952 4.521726 2.485703 1.561446 4.290564 2.567524 0.000000 3.401877 3.324056 4.738221 4.820460 2.142863 1.104472 2.149776 3.429611 2.507593 2.914027 2.781435 4.571171 5.832875 3.610508 6.925284 6.558554 0.000000 2.745864 2.287821 4.785406 3.946146 2.148879 1.101786 2.186081 2.596716 2.814280 3.458953 2.787916 4.170003 5.078199 2.865390 6.357068 5.715047 1.786926 0.000000 2.115643 4.115883 2.333357 4.316369 2.921703 2.201420 1.106445 3.837144 4.147636 2.684965 2.153582 2.566291 4.052077 3.475582 4.911635 4.849882 2.500757 3.114683 0.000000 3.881943 5.741159 5.558207 6.743083 2.154163 3.479634 4.243182 1.100947 2.760292 2.656889 5.660447 4.829046 5.268053 5.982537 5.855615 6.582428 4.258524 3.647771 4.577520 0.000000 2.210478 4.469902 4.153601 5.067071 2.150367 2.702244 2.963729 1.097691 3.433918 2.795840 4.269725 3.229829 3.629088 4.454285 4.506124 4.829901 3.754192 2.779931 3.516988 1.815658 0.000000 3.539304 4.306670 5.704443 5.622513 2.154033 2.791049 3.792936 1.100792 2.642554 3.446030 4.884239 4.824505 5.266613 4.841094 6.264399 6.261223 3.627757 2.414554 4.512371 1.803115 1.799802 0.000000 4.754204 4.561707 6.611470 6.466700 2.156964 2.635174 4.158448 2.769983 1.100594 3.440756 5.061221 6.101137 7.000608 5.359207 8.017568 7.934725 2.643455 2.529255 4.657036 3.220031 3.712490 2.468644 0.000000 4.957467 5.363711 6.267778 7.027097 2.160460 2.773745 4.063085 3.444518 1.100717 2.661163 5.079296 6.082621 7.229341 5.850260 8.058382 8.272220 2.359480 3.313194 4.124626 3.714097 4.277896 3.690845 1.801883 0.000000 5.136640 5.996099 6.696302 7.583226 2.156883 3.446582 4.737341 2.647451 1.100753 2.766723 5.990243 6.266191 7.122331 6.530330 7.832359 8.322739 3.578732 3.742241 4.932341 2.463300 3.691222 2.856044 1.801049 1.801787 0.000000 4.243629 6.436465 5.063452 7.351034 2.146937 3.487719 4.034544 2.756681 2.651530 1.100918 5.537296 4.889560 5.816419 6.433499 6.160716 7.203205 3.818565 4.274911 3.766720 2.453141 3.228375 3.701457 3.692737 2.888229 2.472252 0.000000 3.842304 5.666099 4.344063 6.551784 2.158406 2.730520 3.069682 3.457635 2.762060 1.100810 4.370904 4.477526 5.754018 5.539755 6.286554 6.924946 2.686634 3.774559 2.534586 3.694938 3.759554 4.284235 3.722125 2.477108 3.208660 1.799725 0.000000 2.727137 5.530324 3.272095 5.966513 2.158807 2.849425 2.709112 2.692749 3.443880 1.098716 4.230270 3.142063 4.193712 5.190610 4.605029 5.536460 3.431525 3.729220 2.338184 2.905601 2.539529 3.734536 4.283985 3.704504 3.725347 1.797729 1.803933 0.000000 3.432378 2.618329 4.117178 3.208469 4.216306 2.727533 2.189450 5.145436 4.968354 4.706285 1.105218 4.178835 5.448444 2.158113 6.685629 5.611967 2.499641 3.002934 2.567303 6.134166 4.968836 5.316148 4.967338 4.830060 6.019465 5.783185 4.406574 4.703360 0.000000 2.799903 3.335277 2.763383 2.598102 4.771192 3.482006 2.166343 5.404825 5.913779 4.968208 1.101140 2.957712 4.150324 2.131315 5.313474 4.123092 3.705722 3.826957 2.365294 6.354536 4.875521 5.757570 6.068094 5.930327 6.844754 6.058878 4.836868 4.558531 1.788332 0.000000 2.429097 5.195765 3.309609 4.367522 4.836329 4.701266 3.912832 4.083576 6.287634 5.030669 4.618722 2.135271 1.105638 4.501159 2.193592 2.177554 5.743452 4.721770 4.369620 4.619172 2.988195 4.525470 6.514290 6.973608 6.648353 5.611469 5.796141 4.193175 5.683054 4.649447 0.000000 4.521734 7.542159 4.045947 6.264960 6.888268 6.893755 5.867814 6.222486 8.380416 6.618628 6.513456 3.469602 2.179908 6.608535 1.103373 2.777671 7.852976 7.118766 5.945655 6.485466 5.160698 6.847961 8.790873 8.971176 8.618690 7.050802 7.306205 5.582536 7.579316 6.179972 2.547537 0.000000 4.133844 7.309952 2.781068 5.989092 6.554139 6.425125 5.180322 6.287571 8.073155 6.032112 5.762442 2.758208 2.193998 6.208480 1.103270 2.839479 7.226127 6.874201 4.977562 6.628160 5.284378 7.058041 8.601527 8.461418 8.420919 6.586240 6.490991 4.943967 6.744176 5.229875 3.109380 1.788712 0.000000 3.794748 7.230195 3.263417 6.390976 5.641043 5.897853 4.991004 5.122295 7.103170 5.114451 5.972073 2.827786 2.214346 6.395949 1.104985 3.542133 6.802866 6.327376 4.873139 5.246147 4.169262 5.949017 7.675880 7.626881 7.259717 5.448196 5.804714 4.056979 6.940657 5.750080 2.543563 1.786704 1.788431 0.000000 4.200227 6.150693 4.214096 4.418681 7.069358 6.569511 5.469391 6.470530 8.527870 7.246118 5.544599 3.441441 2.183391 5.150065 2.811543 1.103439 7.498154 6.504925 5.883020 7.092789 5.392478 6.782312 8.661507 9.121932 9.014924 7.942212 7.837519 6.346863 6.638220 5.195974 2.491951 2.569148 3.212280 3.810821 0.000000 3.131043 4.488214 3.511881 2.645550 6.079609 5.270878 4.141427 5.734464 7.473434 6.440029 3.915981 2.730006 2.226376 3.401253 3.538983 1.103681 6.103022 5.147794 4.703705 6.565631 4.754515 5.952413 7.511774 7.978414 8.129417 7.296820 6.896035 5.683235 4.982783 3.628858 2.547143 3.808334 3.843469 4.408348 1.791274 0.000000 3.858412 5.928647 3.055750 4.029533 6.854838 6.176602 4.809202 6.640217 8.343120 6.822229 4.699779 2.772301 2.204055 4.672621 2.795003 1.103993 6.939591 6.333676 4.984927 7.332740 5.608901 7.100089 8.584569 8.737587 8.946104 7.643682 7.188991 5.892065 5.730952 4.055712 3.098412 3.084855 2.618475 3.833847 1.789135 1.792631 0.000000 4.202745 0.996510 5.983196 2.418269 5.160238 3.898053 3.997123 5.208553 5.759166 6.355825 3.290703 5.287862 5.788771 1.982248 7.326175 5.601761 4.263626 3.042895 5.041535 6.289034 5.000276 4.722197 5.174825 6.177725 6.667938 7.243963 6.595375 6.354862 3.535733 4.084733 5.489497 7.845616 7.787360 7.721248 6.223009 4.607914 6.203953 0.000000 C11H22NO4(1+) 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 0 0 210.1219999999999 AuxInfo=1/0/N:15,16,8,9,10,11,6,13,7,14,12,5,2,4,3,1/E:(1,2)(3,4,5)/CRV:10.3,11.3,12.4,14.1,15.1/rA:38OOO1O1N4CCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;s1s3;s12;s2s4s11;s13;s13;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5790389 0.3869211 0.2759579 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= 49230 LenC2= 9128 LenP2D= 29524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.23D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -786.386131075614 -786.246375361355 0.139755714259 -786.607781337486 -0.361405976131 -786.596877173633 0.010904163853 -786.753882474669 -0.157005301036 -786.803001696251 -0.049119221582 -786.803290746088 -0.000289049837 -786.803533333507 -0.000242587418 -786.803552389836 -0.000019056329 -786.803372467793 0.000179922042 -786.803371967446 0.000000500348 -786.803372979040 -0.000001011594 -786.803373101707 -0.000000122667 -786.803373195128 -0.000000093421 -786.803373199456 -0.000000004328 -786.803373199549 -0.000000000093 -786.803373199553 -0.000000000004 -786.803373199560 -0.000000000007 -786.803373200 18 7.830230485626e+02 -4.316926481276e+03 1.498508837125e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 939524096 MDV= 720753326 LenX= 720753326 LenY= 720711269 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943020. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.88D-15 1.00D-09 XBig12= 1.59D+02 5.20D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 9.90D+01 3.31D+00. 114 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 2.13D-01 7.80D-02. 114 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 5.98D-05 5.18D-04. 53 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 3.87D-09 4.58D-06. 3 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 1.29D-13 3.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 512 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.834 2.582 130.178 1.874 -2.952 118.339 245.354 4.890 192.630 -2.343 -11.611 218.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2659S Fri Sep 8 19:33:17 2017 -18.93647 -18.93131 -18.88828 -18.88722 -14.29190 -10.16044 -10.14896 -10.12193 -10.11191 -10.10664 -10.10411 -10.09544 -10.05225 -10.02901 -9.98318 -9.98215 -1.13681 -1.13196 -1.08986 -1.05942 -1.05791 -0.88966 -0.84126 -0.83615 -0.83483 -0.82385 -0.75609 -0.71998 -0.71372 -0.69466 -0.66195 -0.63682 -0.63537 -0.62230 -0.61833 -0.56984 -0.56314 -0.56135 -0.55324 -0.54499 -0.53530 -0.53278 -0.52043 -0.51829 -0.51742 -0.51524 -0.51384 -0.50771 -0.50175 -0.48931 -0.48163 -0.47106 -0.45859 -0.44447 -0.43729 -0.42828 -0.41783 -0.40228 -0.39816 -0.39498 -0.38923 -0.35392 -0.35023 -0.17683 -0.17213 -0.14207 -0.09585 -0.09236 -0.08871 -0.08297 -0.07581 -0.06855 -0.04916 -0.03977 -0.02931 -0.02320 -0.01994 -0.01295 -0.00604 0.00027 0.00577 0.00936 0.01364 0.02093 0.02406 0.03043 0.03475 0.03872 0.04203 0.05541 0.06382 0.06458 0.07092 0.07787 0.08246 0.08560 0.09766 0.09947 0.11543 0.12212 0.12633 0.13136 0.13362 0.14499 0.14728 0.15187 0.16434 0.16914 0.17893 0.18590 0.18802 0.19543 0.20320 0.20473 0.21571 0.22419 0.22531 0.23974 0.24995 0.25639 0.27270 0.28621 0.29330 0.30988 0.31546 0.32262 0.33637 0.34356 0.36524 0.38007 0.38693 0.39574 0.40784 0.41670 0.45595 0.49686 0.50332 0.52814 0.54857 0.55777 0.58130 0.58436 0.63591 0.63994 0.65560 0.67319 0.69215 0.70765 0.73073 0.73573 0.75059 0.77399 0.77832 0.78703 0.80443 0.82789 0.86251 0.86998 0.87556 0.88275 0.90350 0.92051 0.93192 0.93534 0.95603 0.96389 0.97828 0.98970 1.00089 1.02205 1.03832 1.04485 1.06041 1.06425 1.09409 1.09984 1.11984 1.13021 1.14956 1.18614 1.20524 1.23029 1.28369 1.39364 1.48510 1.55789 1.61159 1.69192 22.25302 22.28686 22.32972 22.38856 22.41104 22.42259 22.47491 22.48253 22.50916 22.53353 22.55464 31.28767 41.32816 41.39812 41.42881 41.43121 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 37 38 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.337479 -0.442352 -0.205992 -0.189325 -0.098644 -0.410492 -0.026187 -0.563124 -0.553551 -0.583170 -0.520823 0.289615 -0.208492 0.220602 -0.670580 -0.677012 0.263275 0.323766 0.289713 0.255248 0.315346 0.260230 0.277001 0.269488 0.267186 0.263880 0.271716 0.297107 0.257112 0.301450 0.230344 0.239690 0.246693 0.210632 0.239500 0.257934 0.236747 0.402947 1.00000 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 O O O O N C C C C C C C C C C C -0.337479 -0.039405 -0.205992 -0.189325 -0.098644 0.176549 0.263526 0.267701 0.260124 0.249533 0.037740 0.289615 0.021851 0.220602 0.026435 0.057170 1.00000 4.31408020e+00 -1.22341912e+00 -7.58918912e-01 1.56834003e+02 2.58190105e+00 1.30177574e+02 1.87402599e+00 -2.95230714e+00 1.18338973e+02 -10.5974 -5.8967 0.0005 0.0007 0.0010 3.0727 21.4803 28.3138 38.6336 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0506 28.2646 38.5231 40.3221 54.0289 74.1428 84.6415 139.6430 166.8641 175.7082 197.1820 214.0529 223.7464 235.8615 244.7966 270.2906 283.5865 285.0978 298.6646 317.3887 349.0592 386.4274 403.9742 427.4887 430.6573 472.7520 484.9825 510.7605 536.2965 646.1085 652.7957 699.5633 710.6891 751.4205 769.5208 796.9842 826.0091 871.4278 896.6061 910.6617 927.1806 930.4530 945.6665 965.0880 995.6339 1011.9974 1022.8655 1047.8519 1055.3071 1094.3936 1095.6662 1102.2221 1112.9697 1136.1297 1171.0164 1191.0083 1216.4688 1225.8576 1254.8203 1272.0817 1277.6674 1298.5681 1305.3268 1330.1760 1344.6189 1362.4669 1381.0659 1384.4289 1403.7329 1419.3394 1423.6387 1447.3260 1450.1516 1450.4416 1458.7127 1465.5378 1470.7442 1471.6588 1472.8176 1480.3978 1481.0152 1489.0542 1490.7770 1504.3356 1670.2592 1686.2462 2994.5619 2995.4650 3019.1559 3022.5873 3023.1016 3026.2288 3028.4211 3028.9180 3032.5169 3090.4824 3101.0630 3102.4464 3107.6240 3107.9623 3111.3076 3138.4926 3140.9468 3144.4734 3145.8833 3154.5580 3164.4943 3508.2649 5.5396 2.8509 4.4109 4.9782 5.0975 4.7159 3.5501 4.0212 3.1923 3.7063 1.0730 1.0604 1.8912 2.4863 1.6226 1.8595 1.7135 1.1308 2.8539 2.9444 2.1873 2.5415 2.3903 2.6382 2.5136 2.6282 3.8188 3.0554 3.7045 3.2161 1.3244 4.2971 5.8681 4.1862 3.8943 4.5528 3.5964 2.9536 3.1283 2.9638 2.3589 1.1570 2.8565 1.4708 2.4074 3.6996 2.3391 1.2099 2.0370 1.8020 1.6756 1.7243 1.4097 1.7618 1.8285 1.3360 1.5644 1.6106 1.8875 1.6101 1.3161 1.5730 1.3345 1.3762 1.4445 1.4619 1.3465 1.1809 1.1962 1.1421 1.1545 1.0800 1.0802 1.0798 1.0963 1.0448 1.0473 1.0619 1.0461 1.0473 1.0595 1.0514 1.0580 1.0522 9.6879 8.8317 1.0361 1.0345 1.0782 1.0816 1.0342 1.0346 1.0513 1.0511 1.0585 1.0998 1.1015 1.1015 1.1051 1.1005 1.1007 1.1054 1.1057 1.1054 1.1052 1.1057 1.1053 1.0643 0.0014 0.0013 0.0039 0.0048 0.0088 0.0153 0.0150 0.0462 0.0524 0.0674 0.0246 0.0286 0.0558 0.0815 0.0573 0.0800 0.0812 0.0542 0.1500 0.1748 0.1570 0.2236 0.2298 0.2841 0.2747 0.3461 0.5292 0.4696 0.6278 0.7910 0.3325 1.2390 1.7463 1.3926 1.3587 1.7038 1.4457 1.3215 1.4817 1.4482 1.1948 0.5902 1.5051 0.8071 1.4061 2.2324 1.4419 0.7827 1.3366 1.2716 1.1852 1.2342 1.0288 1.3399 1.4773 1.1165 1.3639 1.4260 1.7511 1.5351 1.2658 1.5629 1.3397 1.4346 1.5387 1.5989 1.5131 1.3335 1.3887 1.3555 1.3787 1.3329 1.3384 1.3385 1.3745 1.3221 1.3347 1.3551 1.3369 1.3523 1.3692 1.3736 1.3853 1.4029 15.9238 14.7957 5.4741 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