Gaussian 09 GINC-KIMIK2025 CBGUSER 000291442 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.2605999999998 0 1 AuxInfo=1/0/N:25,21,24,22,23,18,19,20,15,16,13,11,17,12,10,14,6,7,9,8,4,5,2,3,1/E:(4,5)(6,7)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1,24.1/rA:41SO1O1O1O1NN2NNC3C3C3CC3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s7;s10;s6;s1s10;s8s12;s12;s14;s9s16;s11;s11;s15s17;s1;s18;s19;s22s23;s21;s13;s13;s15;s6;s16;s18;s19;s20;s21;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31430.inp" -scrdir="/scratch/" chk=000291442.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000291442 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 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 21 21 22 22 23 23 24 25 25 25 13 21 8 8 9 9 7 12 29 10 14 17 11 13 18 19 14 15 26 27 16 20 28 17 30 20 22 31 23 32 33 25 34 35 24 36 24 37 38 39 40 41 1.8201 1.829 1.2162 1.2373 1.2205 1.2204 1.381 1.3781 1.0505 1.3065 1.4512 1.4677 1.4903 1.4976 1.4034 1.4023 1.4376 1.4368 1.1074 1.111 1.4141 1.3676 1.0972 1.3857 1.1059 1.4281 1.3967 1.0906 1.398 1.0897 1.0986 1.5131 1.1104 1.1046 1.3995 1.0896 1.3982 1.0895 1.0894 1.1006 1.099 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 12 6 2 2 3 4 4 5 7 7 11 10 10 18 6 6 14 1 1 1 10 10 26 8 8 12 12 12 20 14 14 17 9 9 16 11 11 22 11 11 23 15 15 17 1 1 1 25 25 34 18 18 24 19 19 24 22 22 23 21 21 21 39 39 40 1 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 21 12 29 29 10 3 14 14 5 17 17 11 13 13 18 19 19 14 15 15 10 26 27 26 27 27 12 16 16 20 28 28 17 30 30 16 20 20 22 31 31 23 32 32 17 33 33 25 34 35 34 35 35 24 36 36 24 37 37 23 38 38 39 40 41 40 41 41 103.4068 118.4705 121.6301 119.5237 120.8664 123.0059 118.8874 118.1063 124.9154 117.5207 117.5639 115.3144 128.122 116.5621 119.5186 120.1181 120.3624 119.9079 121.8628 118.2207 106.1262 112.269 109.2861 111.8556 111.9449 105.4433 123.5005 116.892 119.607 121.2487 118.1605 120.5891 120.3899 119.2343 120.3757 120.2823 119.1297 120.5879 119.5763 120.3052 120.1162 119.6228 120.1487 120.2271 119.9449 121.5745 118.4805 105.5272 110.347 110.4824 111.1716 111.6594 107.6825 120.2149 119.8047 119.9802 120.1639 119.8037 120.0319 120.0569 119.9437 119.9991 110.613 112.6058 112.4442 106.9553 106.4368 107.4337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 13 13 13 12 29 7 7 29 29 6 6 2 2 3 3 4 4 5 5 7 7 13 13 7 7 7 11 11 11 10 10 19 19 10 10 18 18 6 6 15 15 6 6 14 14 8 8 12 12 12 12 28 28 14 14 30 30 9 9 16 16 11 11 31 31 11 11 32 32 1 1 1 34 34 34 35 35 35 18 18 36 36 19 19 37 37 1 1 1 1 1 1 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 21 21 21 7 7 12 12 12 12 10 10 14 14 14 14 17 17 17 17 11 11 11 11 13 13 13 13 13 13 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 10 26 27 25 34 35 10 10 14 15 14 15 11 13 12 16 12 16 16 20 16 20 18 19 18 19 1 26 27 1 26 27 22 31 22 31 23 32 23 32 8 16 8 16 20 28 20 28 17 30 17 30 17 33 17 33 9 20 9 20 15 33 15 33 24 36 24 36 24 37 24 37 39 40 41 39 40 41 39 40 41 23 38 23 38 22 38 22 38 -138.0799 -15.5902 101.0346 -171.6151 68.1981 -50.7711 179.1292 -7.9432 179.5575 -1.53 6.4771 -174.6104 -179.3836 0.1459 -178.2246 2.0211 2.0078 -177.7465 179.8748 -0.1793 -0.0704 179.8756 -120.3255 60.0039 60.0883 -119.5823 68.0052 -54.7462 -172.8405 -112.4702 124.7783 6.6841 -179.2509 1.2905 0.4188 -179.0397 179.0476 -1.3666 -0.6201 178.9657 -0.4985 179.2494 -179.4503 0.2977 -179.1121 1.3559 -0.182 -179.714 179.4549 -0.4627 -0.3094 179.773 0.0704 -179.8351 179.5911 -0.3144 -179.8584 0.1964 0.0582 -179.887 179.979 -0.1126 -0.0752 179.8332 0.0416 -179.7939 179.5012 -0.3343 0.3617 -179.8888 -179.2237 0.5257 -178.9364 61.4521 -60.0902 -59.2928 -178.9043 59.5533 60.9908 -58.6207 179.837 -0.2983 179.9056 179.5369 -0.2592 0.095 179.8911 -179.6538 0.1422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 246 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 41 41 41 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= 17391 NPrTT= 88982 LenC2= 14073 LenP2D= 43029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.10D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00378 0.00523 0.00796 0.00910 0.01025 0.01105 0.01494 0.01528 0.01622 0.01685 0.01708 0.01765 0.01853 0.01911 0.01949 0.02034 0.02080 0.02088 0.02092 0.02104 0.02108 0.02111 0.02112 0.02117 0.02122 0.02232 0.02256 0.04085 0.04903 0.05282 0.05600 0.05793 0.05844 0.06398 0.07079 0.08900 0.09732 0.11022 0.11621 0.13187 0.13966 0.15275 0.15803 0.15965 0.15981 0.15999 0.16000 0.16001 0.16005 0.16041 0.16126 0.16168 0.16290 0.18050 0.21756 0.21992 0.22014 0.22429 0.22651 0.23023 0.23221 0.23593 0.24230 0.24277 0.24656 0.24872 0.24970 0.25003 0.25014 0.25076 0.25499 0.26048 0.28162 0.30369 0.32260 0.32437 0.32673 0.32937 0.32984 0.33130 0.33366 0.33676 0.33690 0.33817 0.33966 0.34061 0.34361 0.34860 0.34867 0.34875 0.34882 0.35360 0.35868 0.37035 0.38256 0.38894 0.40536 0.41292 0.41756 0.42017 0.42771 0.45095 0.45558 0.45691 0.46504 0.46995 0.48352 0.49379 0.50835 0.59997 0.72294 0.81319 0.85316 0.94194 0.95275 0.98643 RFO step: Lambda=-2.04800587D-08. 1 2 0.00066111 0.00000020 0.00000013 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 3.61956 3.60227 2.43254 2.48953 2.44649 2.44255 2.61537 2.60265 1.96671 2.51892 2.76022 2.78460 2.80252 2.86183 2.69009 2.69323 2.73331 2.70996 2.09091 2.07616 2.66913 2.62900 2.06208 2.64326 2.06531 2.69198 2.66656 2.07029 2.65923 2.06699 2.06554 2.90012 2.08413 2.08485 2.67080 2.06976 2.67756 2.07011 2.07009 2.08890 2.08715 2.08600 1.72726 2.09722 2.15928 2.01967 2.03797 2.12970 2.08785 2.06563 2.16699 2.05196 2.06424 2.03611 2.15336 2.09365 2.10631 2.10567 2.07114 2.12438 2.10631 2.05247 1.93672 1.85924 1.90337 1.92932 1.94360 1.88900 2.13567 2.03513 2.11232 2.11735 2.04656 2.11924 2.07889 2.09362 2.11067 2.07982 2.08408 2.11928 2.10401 2.09906 2.07942 2.10505 2.07148 2.10662 2.08605 2.12106 2.07607 1.89599 1.87499 1.88299 1.93642 1.94952 1.92141 2.09932 2.08880 2.09505 2.09928 2.09049 2.09341 2.08752 2.09780 2.09786 1.91325 1.94931 1.93725 1.88562 1.88168 1.89475 -2.70883 -0.60789 1.42715 3.09695 1.00104 -1.06997 3.03719 -0.23700 3.12435 -0.02465 0.10513 -3.04388 3.09052 -0.06364 3.11261 -0.01691 -0.02620 3.12747 3.13705 -0.00510 -0.00410 3.13693 -2.79527 0.33310 0.35842 -2.79639 1.37030 -0.68853 -2.78906 -1.78425 2.44011 0.33958 3.13223 0.03127 0.00360 -3.09736 -3.13812 0.01096 -0.00949 3.13959 0.00526 3.13425 -3.12914 -0.00015 -3.13672 0.01411 -0.00224 -3.13460 3.13044 -0.00857 0.00075 -3.13826 0.00394 -3.13517 3.13592 -0.00320 -3.14119 0.00097 -0.00221 3.13995 3.13885 -0.00516 -0.00332 3.13586 0.00549 -3.12982 3.10690 -0.02841 0.00630 -3.13084 3.14026 0.00311 -3.14063 1.05329 -1.06384 -1.08332 3.11059 0.99347 1.06766 -1.02161 -3.13874 -0.00877 3.13440 3.12652 -0.01350 0.00290 -3.14027 3.14003 -0.00313 -0.00002 -0.00002 0.00003 0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00001 -0.00001 0.00011 0.00000 0.00012 -0.00008 0.00010 0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00006 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00006 0.00007 -0.00006 -0.00006 -0.00003 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00007 0.00005 0.00002 -0.00004 -0.00002 0.00006 0.00002 0.00002 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00005 0.00009 -0.00005 -0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00007 -0.00004 -0.00001 0.00006 0.00002 -0.00011 -0.00014 -0.00010 0.00041 0.00045 0.00039 -0.00014 0.00022 -0.00004 -0.00006 -0.00039 -0.00041 -0.00003 0.00017 0.00018 0.00018 0.00014 0.00014 -0.00002 -0.00001 -0.00003 -0.00002 -0.00052 -0.00056 -0.00071 -0.00075 0.00005 0.00000 0.00012 0.00025 0.00020 0.00032 0.00000 -0.00002 0.00005 0.00002 -0.00001 -0.00003 -0.00005 -0.00008 -0.00003 -0.00002 -0.00001 0.00000 0.00004 -0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00006 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00004 0.00002 0.00005 -0.00001 0.00001 0.00001 0.00004 0.00003 0.00003 0.00005 0.00005 -0.00067 -0.00064 -0.00059 -0.00065 -0.00062 -0.00057 -0.00074 -0.00071 -0.00066 -0.00001 0.00000 -0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00001 3.61943 3.60214 2.43257 2.48957 2.44651 2.44257 2.61527 2.60267 1.96677 2.51892 2.76027 2.78470 2.80254 2.86190 2.69011 2.69325 2.73330 2.70995 2.09092 2.07615 2.66914 2.62904 2.06208 2.64327 2.06530 2.69195 2.66658 2.07029 2.65924 2.06698 2.06553 2.90021 2.08413 2.08484 2.67079 2.06977 2.67758 2.07012 2.07010 2.08890 2.08716 2.08599 1.72738 2.09722 2.15940 2.01959 2.03806 2.12974 2.08783 2.06561 2.16702 2.05194 2.06422 2.03614 2.15332 2.09366 2.10636 2.10564 2.07111 2.12438 2.10631 2.05247 1.93674 1.85930 1.90345 1.92925 1.94354 1.88898 2.13564 2.03512 2.11236 2.11733 2.04657 2.11925 2.07882 2.09367 2.11069 2.07978 2.08406 2.11934 2.10402 2.09908 2.07939 2.10507 2.07146 2.10663 2.08604 2.12106 2.07608 1.89597 1.87504 1.88308 1.93637 1.94947 1.92140 2.09933 2.08878 2.09506 2.09928 2.09050 2.09340 2.08751 2.09782 2.09786 1.91329 1.94923 1.93721 1.88561 1.88174 1.89477 -2.70894 -0.60804 1.42705 3.09736 1.00149 -1.06958 3.03705 -0.23678 3.12431 -0.02472 0.10474 -3.04429 3.09049 -0.06347 3.11279 -0.01673 -0.02605 3.12761 3.13703 -0.00510 -0.00414 3.13691 -2.79579 0.33254 0.35772 -2.79714 1.37035 -0.68853 -2.78894 -1.78400 2.44031 0.33990 3.13223 0.03124 0.00365 -3.09734 -3.13813 0.01092 -0.00954 3.13951 0.00523 3.13423 -3.12915 -0.00015 -3.13668 0.01409 -0.00222 -3.13463 3.13045 -0.00857 0.00075 -3.13826 0.00392 -3.13523 3.13595 -0.00320 -3.14119 0.00096 -0.00220 3.13995 3.13885 -0.00513 -0.00330 3.13591 0.00547 -3.12981 3.10692 -0.02837 0.00633 -3.13082 3.14031 0.00316 -3.14129 1.05265 -1.06443 -1.08397 3.10998 0.99290 1.06692 -1.02232 -3.13939 -0.00878 3.13440 3.12648 -0.01352 0.00290 -3.14028 3.14004 -0.00314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.003396 0.000661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.885468e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 21 21 22 22 23 23 24 25 25 25 13 21 8 8 9 9 7 12 29 10 14 17 11 13 18 19 14 15 26 27 16 20 28 17 30 20 22 31 23 32 33 25 34 35 24 36 24 37 38 39 40 41 1.9154 1.9062 1.2872 1.3174 1.2946 1.2925 1.384 1.3773 1.0407 1.333 1.4606 1.4735 1.483 1.5144 1.4235 1.4252 1.4464 1.434 1.1065 1.0987 1.4124 1.3912 1.0912 1.3988 1.0929 1.4245 1.4111 1.0956 1.4072 1.0938 1.093 1.5347 1.1029 1.1033 1.4133 1.0953 1.4169 1.0955 1.0954 1.1054 1.1045 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 7 7 12 6 2 2 3 4 4 5 7 7 11 10 10 18 6 6 14 1 1 1 10 10 26 8 8 12 12 12 20 14 14 17 9 9 16 11 11 22 11 11 23 15 15 17 1 1 1 25 25 34 18 18 24 19 19 24 22 22 23 21 21 21 39 39 40 1 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 21 12 29 29 10 3 14 14 5 17 17 11 13 13 18 19 19 14 15 15 10 26 27 26 27 27 12 16 16 20 28 28 17 30 30 16 20 20 22 31 31 23 32 32 17 33 33 25 34 35 34 35 35 24 36 36 24 37 37 23 38 38 39 40 41 40 41 41 98.965 120.1616 123.7179 115.7183 116.7669 122.0227 119.6251 118.352 124.1595 117.5685 118.272 116.6605 123.3785 119.9571 120.6826 120.6458 118.6674 121.7181 120.6826 117.598 110.9656 106.5264 109.0553 110.5417 111.3601 108.2319 122.3652 116.6044 121.0268 121.3153 117.2592 121.4233 119.1116 119.9556 120.9325 119.1652 119.4087 121.4261 120.5507 120.267 119.142 120.6107 118.6873 120.7007 119.5219 121.5281 118.9499 108.6321 107.4291 107.8873 110.9487 111.6992 110.0887 120.2823 119.6795 120.0373 120.2798 119.776 119.9437 119.606 120.1952 120.1987 109.6212 111.6871 110.9961 108.0381 107.8124 108.5612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 13 13 13 12 29 7 7 29 29 6 6 2 2 3 3 4 4 5 5 7 7 13 13 7 7 7 11 11 11 10 10 19 19 10 10 18 18 6 6 15 15 6 6 14 14 8 8 12 12 12 12 28 28 14 14 30 30 9 9 16 16 11 11 31 31 11 11 32 32 1 1 1 34 34 34 35 35 35 18 18 36 36 19 19 37 1 1 1 1 1 1 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 13 13 13 21 21 21 7 7 12 12 12 12 10 10 14 14 14 14 17 17 17 17 11 11 11 11 13 13 13 13 13 13 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 10 26 27 25 34 35 10 10 14 15 14 15 11 13 12 16 12 16 16 20 16 20 18 19 18 19 1 26 27 1 26 27 22 31 22 31 23 32 23 32 8 16 8 16 20 28 20 28 17 30 17 30 17 33 17 33 9 20 9 20 15 33 15 33 24 36 24 36 24 37 24 37 39 40 41 39 40 41 39 40 41 23 38 23 38 22 38 22 -155.2044 -34.8297 81.7698 177.4421 57.3553 -61.3048 174.0184 -13.5791 179.0121 -1.4125 6.0233 -174.4013 177.0735 -3.6461 178.3395 -0.9687 -1.5011 179.1908 179.74 -0.292 -0.2352 179.7329 -160.1573 19.0852 20.5362 -160.2213 78.5123 -39.45 -159.8011 -102.23 139.8077 19.4566 179.4638 1.7916 0.2065 -177.4656 -179.8011 0.6279 -0.5436 179.8854 0.3013 179.5794 -179.2867 -0.0086 -179.7207 0.8083 -0.1282 -179.5992 179.3612 -0.4909 0.0432 -179.8089 0.2259 -179.6321 179.6749 -0.1831 -179.9772 0.0554 -0.1266 179.906 179.8426 -0.2957 -0.1901 179.6716 0.3144 -179.3258 178.0125 -1.6277 0.3611 -179.3841 179.9234 0.1782 -179.9447 60.3489 -60.9535 -62.0698 178.2238 56.9214 61.1724 -58.534 -179.8364 -0.5023 179.5877 179.1366 -0.7734 0.1659 -179.9242 179.9106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 344.2605999999998 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7.719488 8.755374 3.811397 2.511071 6.699082 7.641906 2.724650 2.173521 4.390633 4.190089 5.831056 3.984506 6.692338 6.395182 3.436761 1.093802 5.146204 6.953402 3.918459 2.179064 3.444735 8.163816 4.650722 4.554230 2.995924 4.642362 7.760086 4.348727 0.000000 7.875025 6.075213 6.160730 2.425546 3.980896 4.612608 4.858870 5.379895 2.697108 6.174737 6.833890 3.462041 7.229630 3.921230 2.172676 3.438116 2.175180 8.230771 6.340739 1.093036 8.831392 9.053251 7.378966 8.685438 9.662665 7.025382 8.155889 2.531684 5.487131 4.340374 8.793063 5.317950 0.000000 2.471739 4.485675 2.468807 9.529323 8.781082 3.827162 4.571975 3.773117 8.521405 4.237145 5.535474 4.763218 2.994248 4.755742 6.139361 6.083864 7.164409 5.854694 6.757525 7.199534 1.102875 7.245413 7.988171 8.206395 2.186744 2.487376 3.540132 6.472158 2.816565 6.409632 5.223411 6.864789 8.224044 0.000000 2.478469 6.293735 4.226904 11.095579 10.506958 4.981377 5.304127 5.542738 10.160537 4.521171 5.474764 6.149022 3.040420 6.397054 7.416101 7.771332 8.755396 5.348396 6.850174 8.610429 1.103254 6.621088 7.878931 7.786685 2.196456 2.949246 3.023776 7.534998 4.100725 8.173708 4.478968 7.227173 9.571818 1.808134 0.000000 5.682715 10.917072 8.741768 12.465051 13.141433 6.977068 5.802438 9.674292 12.180628 4.696975 3.450743 8.180995 5.033781 9.435790 8.413663 10.662171 10.789118 2.172855 3.919929 9.749065 7.111780 1.095272 3.440428 2.178722 8.088764 6.029188 4.431406 7.632312 7.142531 11.598513 2.487066 5.013654 10.119216 7.707376 6.849240 0.000000 7.181809 10.445369 8.770433 9.735593 11.038580 6.250721 4.889885 9.177073 9.854918 4.695779 3.450649 6.876768 6.000400 8.322091 6.355480 9.139373 8.717187 3.920377 2.170562 7.378149 8.803712 3.439437 1.095458 2.181093 9.979497 6.670281 6.001119 5.293915 6.997693 10.219383 5.015379 2.509688 7.320192 8.918754 8.907195 4.346947 0.000000 7.275330 11.714161 9.743912 11.953982 13.042724 7.501031 6.139025 10.427926 11.930011 5.425825 3.942805 8.441462 6.321453 9.845837 8.245901 10.870505 10.674139 3.442206 3.441374 9.428089 8.871799 2.180560 2.183822 1.095446 9.954304 7.206038 5.958398 7.265794 7.988601 11.907958 4.337685 4.351007 9.529854 9.262004 8.760421 2.512564 2.514715 0.000000 3.799107 5.863237 4.407411 11.471774 10.465558 6.099769 6.803926 5.542713 10.384485 6.364823 7.484830 6.947252 5.075591 6.732324 8.333062 7.930959 9.122956 7.471619 8.810254 9.311300 2.171742 8.759074 9.921409 9.905539 1.105401 4.872893 5.380906 8.703938 5.079468 8.045688 6.609152 9.056759 10.353269 2.535977 2.541497 8.977431 10.920169 10.892419 0.000000 2.998964 6.753794 4.994987 11.720207 10.995167 6.012284 6.419036 6.179288 10.746710 5.816306 6.699775 7.022946 4.648326 7.109886 8.284602 8.382998 9.415077 6.473119 8.054806 9.381286 2.197232 7.651136 9.025462 8.854514 1.104474 4.848984 4.869193 8.473113 5.110026 8.675422 5.551916 8.451158 10.347772 3.112784 2.555716 7.764417 10.055122 9.779267 1.788258 0.000000 2.994146 5.119745 3.633409 10.258561 9.370211 5.097103 5.826293 4.664679 9.221659 5.591640 6.742042 5.851575 4.606835 5.684856 7.168169 6.856287 7.965000 6.888472 7.969800 8.111634 2.188089 8.188523 9.114137 9.217807 1.103865 4.568392 5.189756 7.545733 4.150701 7.047960 6.158543 8.138241 9.121328 2.523410 3.113264 8.521535 10.059095 10.222947 1.785206 1.792919 0.000000 0.2605954 0.1101834 0.0788489 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= 273 273 274 274 274 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 17391 NPrTT= 88982 LenC2= 13949 LenP2D= 42528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.28D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 273 273 273 273 274 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1534.92497784931 -1535.05394761916 -0.128969769848 -1528.22639427382 6.827553345340 -1535.12462859262 -6.898234318799 -1535.30422229675 -0.179593704134 -1535.36766829035 -0.063445993595 -1535.33999023220 0.027678058143 -1535.51440586330 -0.174415631093 -1535.52611571125 -0.011709847956 -1535.53709861483 -0.010982903580 -1535.53779061284 -0.000691998012 -1535.53803248219 -0.000241869344 -1535.53807043089 -0.000037948704 -1535.53807457912 -0.000004148224 -1535.53790607720 0.000168501917 -1535.53789934361 0.000006733587 -1535.53790747113 -0.000008127521 -1535.53790800360 -0.000000532470 -1535.53790825137 -0.000000247771 -1535.53790830673 -0.000000055358 -1535.53790831562 -0.000000008889 -1535.53790831720 -0.000000001578 -1535.53790831726 -0.000000000065 -1535.53790831745 -0.000000000182 -1535.53790832 24 1.530897518311e+03 -8.082024712425e+03 2.774962776922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.98830431e+00 -1.45283998e-01 6.51614885e-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 39 40 41 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004238582 0.003717812 -0.028982270 0.078409826 0.060016178 0.002312122 -0.086876159 0.027215469 0.017326256 0.014043938 -0.095262302 -0.020746254 0.068829338 0.069680994 0.007314097 -0.014926228 0.006947782 0.001399597 0.013221574 -0.012814038 -0.001152493 0.007960616 -0.067215594 -0.015435479 -0.065333436 0.022893770 0.011215755 -0.010456669 -0.012826687 0.007135520 0.010553846 0.008761066 0.000638508 -0.002935234 0.008748861 0.004083369 -0.011000850 -0.005147722 0.020493491 0.009792769 -0.022516385 -0.006446480 -0.024969511 0.002943129 0.002746739 0.008346806 0.017176849 0.002489354 -0.018743398 -0.007110964 0.000312029 -0.003877225 0.006173319 -0.002124497 0.005713793 -0.003500929 0.003776309 0.023969894 -0.007323560 -0.003961501 0.008936082 0.012718153 0.016528556 -0.008169171 0.000988774 -0.007702276 0.001493842 -0.008620020 0.006365177 -0.007717871 -0.008453173 -0.001369730 0.002755943 0.016084130 -0.006031871 0.004942855 0.002391482 -0.003008409 0.006622662 -0.003471297 -0.001700560 0.000888097 0.004764117 0.000991520 0.009245494 -0.012140511 -0.001271650 -0.005653026 -0.005407340 -0.000471603 -0.000092744 0.003453627 -0.001997081 0.002946099 0.001003229 0.002009239 -0.001121676 0.003174458 0.000709420 -0.004585553 0.000950193 -0.002985025 -0.002000204 -0.000147127 -0.001745874 -0.002845560 0.000001898 -0.002918191 0.000095015 -0.003392215 0.002511056 -0.002852824 -0.003116435 -0.000301662 0.001331744 0.002793012 0.001949609 -0.004166606 -0.001245601 -0.000331486 0.002462290 -0.002886401 -0.001623330 0.095262302 0.021090239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1535.58384106898 -1535.58388142090 -0.000040351925 -1535.58387967196 0.000001748941 -1535.58385742468 0.000022247279 -1535.58387943149 -0.000022006810 -1535.58388075400 -0.000001322507 -1535.58388096116 -0.000000207160 -1535.58388102483 -0.000000063671 -1535.58388103723 -0.000000012404 -1535.58388103824 -0.000000001008 -1535.58388103826 -0.000000000017 -1535.58388103831 -0.000000000054 -1535.58388104 12 1.529308263499e+03 -8.011724910162e+03 2.740889609872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.094997 -18.816678 -18.815656 -18.801730 -18.801423 -14.227383 -14.213657 -14.095061 -14.064813 -10.012300 -10.001770 -9.987539 -9.984242 -9.962607 -9.957650 -9.957613 -9.948409 -9.943013 -9.937281 -9.929322 -9.928048 -9.926783 -9.926120 -9.925381 -9.901940 -7.695411 -5.719158 -5.714206 -5.704037 -1.122231 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6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74108 1.22730 0.97835 1.00821 1.07335 0.89315 1.81211 1.78877 1.79319 0.20934 0.21274 0.21252 0.86778 0.57097 0.62262 0.95220 0.36050 0.51079 1.13276 0.85881 0.99239 0.93345 1.08276 1.15125 1.05167 0.28851 0.33016 0.36711 1.13270 0.85890 0.97808 0.95368 0.89539 1.31983 1.08736 0.18151 0.45194 0.41562 1.13276 0.85882 0.99128 0.92908 1.35157 0.88970 1.04381 0.44310 0.19627 0.37473 1.13276 0.85882 0.99164 0.92978 1.14207 1.09647 1.04647 0.32995 0.30541 0.37274 1.15917 0.83097 0.83165 0.76712 0.94775 1.01035 1.13183 0.10354 0.19471 0.43534 1.15986 0.83008 0.89560 0.79752 0.90692 1.06788 0.89991 0.00366 0.19523 0.27820 1.15964 0.83049 0.88972 0.65430 0.93726 0.99642 0.97831 0.05350 0.16270 0.31332 1.15965 0.83048 0.89324 0.64563 0.99783 0.94695 0.96745 0.16765 0.06141 0.31393 1.17441 0.81393 0.76662 0.37620 0.87541 0.90260 0.77239 -0.02694 0.00386 0.20731 1.17436 0.81387 0.75446 0.46797 0.90696 0.90954 0.78588 -0.18800 -0.15907 0.21079 1.17438 0.81398 0.77123 0.31445 0.84981 0.94338 0.78321 -0.04207 -0.08485 0.17442 1.17427 0.81415 0.70689 0.84874 0.96243 0.85388 0.84699 0.38067 0.09667 0.17309 1.17428 0.81397 0.75552 0.37006 0.93555 0.77346 0.89228 -0.13618 -0.07697 0.23839 1.17432 0.81409 0.75146 0.55432 0.94863 0.90718 0.77850 0.05270 0.07123 0.23437 1.17436 0.81397 0.75582 0.61348 0.94048 0.95514 0.72597 0.16728 0.16471 0.18684 1.17433 0.81401 0.76390 0.36310 0.79105 0.93879 0.86185 -0.09122 -0.29130 0.22836 1.17438 0.81400 0.75238 0.57370 0.90798 0.94613 0.75660 0.03436 0.16555 0.24072 1.17439 0.81400 0.75461 0.55394 0.95155 0.90737 0.74800 0.17544 0.05165 0.22483 1.17441 0.81400 0.75785 0.57687 0.91978 0.96260 0.72375 0.09606 0.13602 0.20804 1.17436 0.81425 0.72133 0.76526 0.95546 0.78179 0.88967 0.25929 0.09139 0.14223 1.17441 0.81411 0.75505 0.52852 0.93682 0.91349 0.75581 0.15481 -0.03224 0.24003 1.17441 0.81412 0.75518 0.52962 0.91025 0.94206 0.75291 -0.03593 0.14558 0.23906 1.17444 0.81415 0.75840 0.53162 0.92415 0.92734 0.74377 0.05871 0.06295 0.23269 1.17423 0.81440 0.72391 0.68610 0.93565 0.88373 0.89185 0.20875 0.16202 0.16938 0.50535 0.21270 0.51099 0.19406 0.50731 0.19989 0.46130 0.14878 0.49624 0.16814 0.51601 0.23419 0.51342 0.22973 0.50500 0.20198 0.50929 0.20413 0.51204 0.23455 0.51531 0.25189 0.51531 0.25165 0.51507 0.24921 0.50773 0.26346 0.50861 0.26512 0.50771 0.25196 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 39 40 41 S O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.165025 -0.188866 -0.274995 -0.211127 -0.206109 -0.412440 -0.034869 0.024324 0.015778 0.134192 0.323224 0.302047 -0.857760 0.259630 -0.286776 -0.498048 0.447136 -0.365788 -0.355784 -0.369361 -0.595018 -0.240823 -0.227254 -0.228208 -0.650020 0.281952 0.294947 0.292802 0.389924 0.335621 0.249797 0.256848 0.293026 0.286584 0.253407 0.232802 0.233040 0.235723 0.228816 0.226266 0.240339 0.00000 -3.37760604e+00 -3.51746514e-01 6.17413974e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.5850 -0.8941 1.5693 8.7729 -178.4847 -146.9348 -155.5201 1.7876 -2.0302 0.3259 -18.1715 13.3784 4.7931 1.7876 -2.0302 0.3259 -280.2923 -130.2115 39.6837 -63.4247 -15.7368 29.6116 70.9566 -17.6332 10.9837 -13.4262 -12684.9671 -4734.1803 -350.0204 423.8998 119.4530 -186.8945 123.4728 -9.0640 180.7219 -2714.8786 -2024.7914 -921.7044 74.4883 -2.8728 -103.9049 0 -1535.583881 6.804E-9 1.37E-5 -13.5100793,9.9465259,3.5635534,1.3290169,-1.5094397,0.2422771 C01 [X(C16H16N4O4S1)] -3.377606 -0.3517465 0.617414 @ 0.000004472 0.000012828 0.000031232 0.000025580 0.000008866 -0.000001304 -0.000029302 -0.000008095 0.000000759 -0.000001918 -0.000017221 0.000001725 0.000009879 0.000012661 0.000002477 -0.000020713 -0.000037115 -0.000005103 0.000017290 0.000031797 -0.000007449 0.000005511 -0.000000033 0.000001921 0.000014808 -0.000008707 0.000004160 0.000016454 -0.000033459 0.000019160 -0.000006906 0.000012079 -0.000001922 0.000004845 0.000004886 0.000000361 -0.000016747 0.000043183 -0.000034569 -0.000005614 -0.000027424 -0.000002311 -0.000015879 0.000001387 0.000003483 0.000022335 0.000019166 0.000005277 -0.000046645 -0.000010315 0.000002651 0.000002604 0.000001715 -0.000001713 0.000003961 -0.000003551 -0.000000982 0.000026118 -0.000000804 -0.000000491 -0.000013454 -0.000049092 0.000004918 -0.000004405 -0.000001957 0.000000031 -0.000001336 -0.000003652 -0.000000794 -0.000005219 0.000003240 -0.000002233 0.000016094 0.000034703 -0.000022941 0.000004395 -0.000009233 0.000003247 0.000001815 -0.000004157 -0.000003597 -0.000001147 -0.000000497 0.000001334 0.000000311 0.000021968 0.000008908 -0.000001053 -0.000007534 0.000001173 -0.000001243 0.000002999 0.000000367 -0.000002618 0.000002392 -0.000002480 -0.000002770 -0.000000593 0.000003601 0.000001333 0.000003004 -0.000006425 0.000005943 0.000008729 -0.000000042 -0.000000645 0.000003875 -0.000003426 -0.000003721 0.000000773 0.000000680 -0.000002076 0.000001083 -0.000001319 -0.000004433 -0.000000182 -0.000003543 0.000000867 -0.000005617 -0.000000680 0.000003227 -0.000002097 0.000005856 344.2605999999998 AuxInfo=1/0/N:25,21,24,22,23,18,19,20,15,16,13,11,17,12,10,14,6,7,9,8,4,5,2,3,1/E:(4,5)(6,7)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1,24.1/rA:41SO1O1O1O1NN2NNC3C3C3CC3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s7;s10;s6;s1s10;s8s12;s12;s14;s9s16;s11;s11;s15s17;s1;s18;s19;s22s23;s21;s13;s13;s15;s6;s16;s18;s19;s20;s21;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000291442 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H16N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.2605999999998 0 1 AuxInfo=1/0/N:25,21,24,22,23,18,19,20,15,16,13,11,17,12,10,14,6,7,9,8,4,5,2,3,1/E:(4,5)(6,7)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1,24.1/rA:41SO1O1O1O1NN2NNC3C3C3CC3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s7;s10;s6;s1s10;s8s12;s12;s14;s9s16;s11;s11;s15s17;s1;s18;s19;s22s23;s21;s13;s13;s15;s6;s16;s18;s19;s20;s21;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32661.inp" -scrdir="/scratch/" chk=000291442-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 000291442 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 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000161 0.000039 0.110681 0.026747 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.696189e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2205.9431599380 290 676 290 94 94 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 41 41 41 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 0 0 0 344.2605999999998 AuxInfo=1/0/N:25,21,24,22,23,18,19,20,15,16,13,11,17,12,10,14,6,7,9,8,4,5,2,3,1/E:(4,5)(6,7)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1,24.1/rA:41SO1O1O1O1NN2NNC3C3C3CC3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s7;s10;s6;s1s10;s8s12;s12;s14;s9s16;s11;s11;s15s17;s1;s18;s19;s22s23;s21;s13;s13;s15;s6;s16;s18;s19;s20;s21;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.864403 0.000000 3.661746 2.278373 0.000000 9.605033 6.274940 7.173990 0.000000 9.350275 4.798163 6.315088 2.286023 0.000000 3.416679 4.237947 2.606865 6.385456 6.410231 0.000000 3.499726 5.621545 3.897145 6.968870 7.376324 1.383993 0.000000 4.824068 1.287244 1.317403 6.061699 5.030251 2.953057 4.336957 0.000000 8.813252 5.024111 6.104536 1.294628 1.292541 5.689271 6.489257 4.920505 0.000000 2.835126 6.356331 4.328291 8.294164 8.626685 2.313840 1.332953 5.083808 7.786123 0.000000 3.803822 7.811991 5.806968 9.122836 9.734027 3.664420 2.397947 6.531717 8.782386 1.483032 0.000000 4.655697 3.704283 2.861396 5.038958 5.058663 1.377264 2.393266 2.547056 4.312063 3.579933 4.790878 0.000000 1.915389 6.064319 3.834305 9.144884 9.132150 2.790715 2.508264 4.889191 8.461612 1.514413 2.595349 4.159126 0.000000 5.239631 2.376836 2.386767 4.792533 4.180665 2.466494 3.730440 1.460647 3.770503 4.778978 6.103800 1.446409 5.025853 0.000000 5.741754 4.840004 4.290170 4.164524 4.808034 2.443159 2.804808 3.826270 3.775013 4.131998 5.015748 1.434047 5.083291 2.463820 0.000000 6.619583 2.733356 3.641281 3.633029 2.768673 3.751649 4.881727 2.444643 2.477246 6.041244 7.279247 2.488600 6.407606 1.412440 2.839423 0.000000 7.371414 4.131943 4.807356 2.369219 2.376191 4.215772 5.050905 3.733258 1.473548 6.334036 7.380197 2.838540 6.989927 2.423605 2.432669 1.398753 0.000000 3.909637 8.778104 6.634156 10.509684 11.050711 4.815104 3.680172 7.525388 10.136042 2.525946 1.423537 6.045127 3.001170 7.278763 6.385530 8.523373 8.716042 0.000000 5.112712 8.449237 6.656718 8.733101 9.666355 4.215910 2.836261 7.166534 8.592461 2.526914 1.425193 5.046947 3.879211 6.467891 4.860953 7.459593 7.291994 2.450343 0.000000 7.003315 5.017950 5.080999 2.773789 3.663177 3.716207 4.195995 4.288121 2.502426 5.522689 6.374130 2.462885 6.432125 2.828734 1.391209 2.462449 1.424536 7.753868 6.100413 0.000000 1.906239 5.425662 3.362888 10.272478 9.630671 4.308804 4.806116 4.670023 9.311901 4.238649 5.359116 5.391318 2.905236 5.551716 6.702113 6.909731 7.924015 5.431245 6.685405 7.845093 0.000000 5.246024 10.138079 8.024266 11.411642 12.145455 6.080751 4.840824 8.873426 11.157746 3.820844 2.461643 7.230643 4.402041 8.531714 7.385674 9.716779 9.781907 1.411083 2.824715 8.707894 6.772895 0.000000 6.191847 9.852163 8.039817 9.801490 10.901207 5.616305 4.233538 8.568763 9.777505 3.818614 2.460458 6.418516 5.037334 7.849891 6.116183 8.797699 8.537783 2.824931 1.407206 7.275587 7.810326 2.446174 0.000000 6.254414 10.626824 8.649419 11.099234 12.085060 6.422027 5.068866 9.341328 11.003922 4.330381 2.847365 7.396953 5.254774 8.788360 7.278076 9.845534 9.710305 2.449482 2.449197 8.506284 7.854812 1.413326 1.416906 0.000000 2.803264 5.724941 4.019138 10.925452 10.096196 5.355597 5.954477 5.203826 9.903071 5.495818 6.572127 6.281029 4.295925 6.233992 7.613465 7.491035 8.590748 6.559475 7.891154 8.654924 1.534675 7.842724 8.982603 8.968246 0.000000 2.469551 5.331548 3.164293 8.770834 8.586379 2.574547 2.734948 4.216679 8.005045 2.166480 3.427094 3.820620 1.106464 4.485777 4.888278 5.860819 6.555842 4.000413 4.543649 6.154849 2.788958 5.372936 5.783800 6.135944 4.268077 0.000000 2.499963 7.032838 4.794268 10.131203 10.165758 3.839298 3.381581 5.896986 9.480354 2.170833 2.695989 5.196246 1.098656 6.077000 6.045307 7.452179 8.013116 2.647388 4.035544 7.405791 3.267228 3.950031 4.982559 4.954223 4.672296 1.786604 0.000000 5.721779 5.805461 4.945346 4.840989 5.786713 2.645380 2.424307 4.702313 4.669347 3.699566 4.305885 2.163484 4.898483 3.442546 1.091205 3.930321 3.434926 5.703476 3.934138 2.170053 6.908016 6.575012 5.117762 6.336651 7.906445 4.888711 5.763021 0.000000 2.767948 3.786731 1.786477 7.053563 6.770734 1.040739 2.144223 2.532708 6.217869 2.593614 4.060609 2.055240 2.473228 2.608263 3.355427 4.012914 4.764280 4.994208 4.878126 4.515122 3.358341 6.351756 6.258212 6.895399 4.380903 2.097643 3.548287 3.672632 0.000000 7.234154 2.375123 3.949221 3.985087 2.449864 4.637512 5.855574 2.636864 2.701319 6.949130 8.247270 3.477103 7.158095 2.175100 3.932334 1.092917 2.173151 9.446841 8.501709 3.455924 7.291839 10.681221 9.854099 10.870874 7.730015 6.533859 8.195692 5.023226 4.720739 0.000000 3.263459 8.591421 6.362539 10.977029 11.309338 4.935415 4.028062 7.389448 10.487519 2.752467 2.190621 6.258482 2.659511 7.354833 6.818650 8.676719 9.034655 1.095551 3.449022 8.206043 4.656064 2.167264 3.919934 3.435195 5.722715 3.704682 2.128435 6.274905 4.883355 9.523699 0.000000 5.455398 7.957761 6.376260 7.719488 8.755374 3.811397 2.511072 6.699083 7.641907 2.724650 2.173521 4.390633 4.190089 5.831056 3.984506 6.692338 6.395182 3.436762 1.093802 5.146204 6.953403 3.918459 2.179064 3.444735 8.163817 4.650722 4.554231 2.995924 4.642363 7.760086 4.348728 0.000000 7.875025 6.075214 6.160730 2.425547 3.980896 4.612608 4.858870 5.379895 2.697108 6.174737 6.833890 3.462041 7.229630 3.921230 2.172677 3.438117 2.175180 8.230771 6.340739 1.093036 8.831393 9.053250 7.378965 8.685438 9.662665 7.025383 8.155889 2.531684 5.487131 4.340374 8.793063 5.317950 0.000000 2.471739 4.485674 2.468807 9.529323 8.781082 3.827162 4.571974 3.773118 8.521405 4.237145 5.535474 4.763218 2.994248 4.755743 6.139361 6.083863 7.164409 5.854694 6.757525 7.199534 1.102875 7.245413 7.988172 8.206395 2.186744 2.487376 3.540131 6.472158 2.816565 6.409632 5.223411 6.864789 8.224044 0.000000 2.478469 6.293734 4.226904 11.095578 10.506958 4.981376 5.304126 5.542738 10.160537 4.521171 5.474764 6.149021 3.040420 6.397054 7.416101 7.771331 8.755396 5.348396 6.850173 8.610429 1.103254 6.621087 7.878932 7.786685 2.196456 2.949246 3.023776 7.534998 4.100725 8.173707 4.478967 7.227173 9.571818 1.808134 0.000000 5.682715 10.917072 8.741768 12.465051 13.141433 6.977068 5.802439 9.674293 12.180628 4.696976 3.450743 8.180995 5.033781 9.435791 8.413664 10.662171 10.789118 2.172855 3.919930 9.749065 7.111780 1.095273 3.440429 2.178723 8.088764 6.029188 4.431406 7.632312 7.142531 11.598513 2.487066 5.013655 10.119216 7.707376 6.849240 0.000000 7.181810 10.445370 8.770433 9.735593 11.038579 6.250721 4.889886 9.177074 9.854918 4.695780 3.450649 6.876768 6.000400 8.322092 6.355480 9.139373 8.717187 3.920377 2.170563 7.378149 8.803713 3.439438 1.095457 2.181093 9.979498 6.670281 6.001119 5.293914 6.997693 10.219383 5.015379 2.509688 7.320192 8.918754 8.907195 4.346948 0.000000 7.275330 11.714160 9.743912 11.953982 13.042724 7.501030 6.139025 10.427926 11.930012 5.425825 3.942805 8.441462 6.321452 9.845837 8.245901 10.870505 10.674139 3.442206 3.441374 9.428089 8.871799 2.180560 2.183823 1.095446 9.954304 7.206038 5.958398 7.265793 7.988601 11.907957 4.337685 4.351007 9.529854 9.262004 8.760420 2.512564 2.514715 0.000000 3.799106 5.863236 4.407411 11.471773 10.465558 6.099769 6.803926 5.542714 10.384485 6.364822 7.484831 6.947253 5.075592 6.732324 8.333062 7.930959 9.122956 7.471619 8.810254 9.311300 2.171742 8.759073 9.921409 9.905540 1.105401 4.872893 5.380906 8.703938 5.079468 8.045688 6.609152 9.056759 10.353269 2.535976 2.541497 8.977431 10.920169 10.892419 0.000000 2.998964 6.753794 4.994987 11.720206 10.995167 6.012284 6.419035 6.179287 10.746709 5.816306 6.699775 7.022945 4.648326 7.109886 8.284601 8.382997 9.415077 6.473118 8.054805 9.381285 2.197231 7.651135 9.025462 8.854514 1.104473 4.848984 4.869192 8.473112 5.110025 8.675421 5.551916 8.451158 10.347771 3.112783 2.555716 7.764417 10.055122 9.779267 1.788258 0.000000 2.994145 5.119744 3.633408 10.258560 9.370210 5.097102 5.826292 4.664678 9.221659 5.591640 6.742042 5.851575 4.606835 5.684855 7.168169 6.856285 7.964999 6.888472 7.969799 8.111633 2.188088 8.188523 9.114137 9.217807 1.103865 4.568392 5.189756 7.545732 4.150701 7.047959 6.158543 8.138241 9.121327 2.523410 3.113264 8.521535 10.059095 10.222947 1.785206 1.792920 0.000000 C16H16N4O4S 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 0 0 0 344.2605999999998 AuxInfo=1/0/N:25,21,24,22,23,18,19,20,15,16,13,11,17,12,10,14,6,7,9,8,4,5,2,3,1/E:(4,5)(6,7)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1,24.1/rA:41SO1O1O1O1NN2NNC3C3C3CC3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s7;s10;s6;s1s10;s8s12;s12;s14;s9s16;s11;s11;s15s17;s1;s18;s19;s22s23;s21;s13;s13;s15;s6;s16;s18;s19;s20;s21;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2605954 0.1101834 0.0788489 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= 17391 NPrTT= 88982 LenC2= 13949 LenP2D= 42528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.28D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 273 273 273 273 273 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1534.92797846422 -1535.06184395228 -0.133865488063 -1528.89621788184 6.165626070442 -1535.08822359134 -6.192005709502 -1535.27494322341 -0.186719632075 -1535.42433141737 -0.149388193960 -1535.13178560552 0.292545811854 -1535.56253817158 -0.430752566058 -1535.57220420144 -0.009666029866 -1535.57613383191 -0.003929630470 -1535.58335410908 -0.007220277167 -1535.58371824101 -0.000364131926 -1535.58379954266 -0.000081301655 -1535.58380512917 -0.000005586504 -1535.58386726042 -0.000062131251 -1535.58384624982 0.000021010599 -1535.58386808251 -0.000021832689 -1535.58386992563 -0.000001843128 -1535.58387014970 -0.000000224062 -1535.58387015261 -0.000000002918 -1535.58387020450 -0.000000051883 -1535.58387020765 -0.000000003150 -1535.58387020826 -0.000000000609 -1535.58387020836 -0.000000000100 -1535.58387020833 0.000000000032 -1535.58387021 25 1.529308326174e+03 -8.011725004074e+03 2.740889647754e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825938. IVT= 274888 IEndB= 274888 NGot= 939524096 MDV= 49019099 LenX= 49019099 LenY= 48934558 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= 42195 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902563388. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 2.75D+03 3.98D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.36D+03 8.59D+00. 123 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 3.65D+00 1.66D-01. 123 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 2.98D-03 4.43D-03. 103 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 7.38D-07 6.15D-05. 26 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 7.84D-11 1.20D-06. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.33D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 624 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 317.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 515.236 -23.838 324.477 -0.805 -10.917 112.380 1132.929 -82.641 748.591 -3.275 -47.666 193.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4726.400S 2018-04-11T06:23:15.000+02:00 -88.09500 -18.81668 -18.81565 -18.80173 -18.80142 -14.22738 -14.21366 -14.09506 -14.06481 -10.01230 -10.00177 -9.98753 -9.98424 -9.96260 -9.95765 -9.95760 -9.94840 -9.94301 -9.93729 -9.92932 -9.92805 -9.92678 -9.92612 -9.92538 -9.90194 -7.69542 -5.71916 -5.71421 -5.70404 -1.12223 -1.11059 -0.97893 -0.96395 -0.95532 -0.85913 -0.82319 -0.79456 -0.77632 -0.75148 -0.73941 -0.71365 -0.69737 -0.69138 -0.67563 -0.65130 -0.62794 -0.60635 -0.58084 -0.56633 -0.56340 -0.54522 -0.54162 -0.52408 -0.50372 -0.49081 -0.48548 -0.48205 -0.47865 -0.47130 -0.46649 -0.44967 -0.43419 -0.43111 -0.42775 -0.42744 -0.42252 -0.41267 -0.41175 -0.40578 -0.40225 -0.39355 -0.38110 -0.36876 -0.36321 -0.35085 -0.34765 -0.33526 -0.32722 -0.32387 -0.32110 -0.29989 -0.28838 -0.28659 -0.28576 -0.28083 -0.26841 -0.26707 -0.25945 -0.25717 -0.25006 -0.24687 -0.24055 -0.21433 -0.20759 -0.15490 -0.14156 -0.10356 -0.06833 -0.05751 -0.04629 -0.03540 -0.01585 0.02305 0.02819 0.04780 0.06435 0.07024 0.07294 0.07929 0.09290 0.09857 0.10038 0.11300 0.11470 0.11729 0.12220 0.12511 0.13137 0.13626 0.13970 0.14660 0.15280 0.15826 0.16046 0.16575 0.16899 0.17257 0.17578 0.18150 0.18538 0.19545 0.19636 0.20338 0.21549 0.22717 0.22819 0.23398 0.24425 0.24633 0.25388 0.26273 0.26490 0.26875 0.27298 0.27636 0.28211 0.28835 0.29146 0.29373 0.29867 0.30671 0.31098 0.31164 0.31728 0.31910 0.32704 0.33165 0.34259 0.34515 0.34913 0.35745 0.36016 0.36104 0.36470 0.37040 0.37173 0.37698 0.37901 0.38874 0.39506 0.39736 0.40731 0.41230 0.41785 0.43227 0.43290 0.44713 0.45131 0.45944 0.46511 0.47564 0.48578 0.49033 0.51809 0.52630 0.53167 0.53923 0.54874 0.55772 0.56122 0.56882 0.57587 0.58816 0.59620 0.60026 0.60546 0.61026 0.62198 0.62939 0.64189 0.65002 0.65723 0.66204 0.67273 0.67580 0.68381 0.70086 0.70150 0.71099 0.72322 0.73233 0.74302 0.75146 0.80223 0.81177 0.81945 0.83110 0.86614 0.87970 0.88828 0.89758 0.90854 0.91129 0.92212 0.93118 0.93873 0.95997 0.97841 0.98037 0.99247 1.01510 1.04132 1.05279 1.05885 1.06559 1.07607 1.07862 1.08937 1.09573 1.10313 1.11803 1.15064 1.16625 1.18301 1.21840 1.23698 1.26547 1.27668 1.31095 1.32549 1.35667 1.36870 1.37792 1.41394 1.45714 1.47306 1.51660 1.55910 1.60705 1.75132 1.79680 5.14241 5.16216 5.26638 7.39408 22.21027 22.30246 22.48550 22.50846 22.52284 22.53600 22.54343 22.57339 22.60057 22.61183 22.62173 22.66197 22.66558 22.67993 22.72818 22.75815 31.32437 31.35280 31.46603 31.52838 41.44538 41.44802 41.54577 41.56772 191.62803 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 39 40 41 S O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.164999 -0.188866 -0.275008 -0.211132 -0.206107 -0.412438 -0.034825 0.024341 0.015789 0.134082 0.323125 0.301949 -0.857789 0.259596 -0.286720 -0.497858 0.447014 -0.365662 -0.355756 -0.369284 -0.594963 -0.240811 -0.227255 -0.228231 -0.650031 0.281950 0.294958 0.292775 0.389964 0.335578 0.249799 0.256825 0.292987 0.286585 0.253413 0.232797 0.233043 0.235733 0.228822 0.226268 0.240341 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O N N N N C C C C C C C C C C C C C C C C 0.164999 -0.188866 -0.275008 -0.211132 -0.206107 -0.022474 -0.034825 0.024341 0.015789 0.134082 0.323125 0.301949 -0.280881 0.259596 0.006055 -0.162279 0.447014 -0.115863 -0.098930 -0.076297 -0.054964 -0.008014 0.005788 0.007503 0.045400 0.00000 3.39258711e+00 -2.19693211e-01 -5.95949791e-01 5.15235681e+02 -2.38381097e+01 3.24477328e+02 -8.04860276e-01 -1.09173498e+01 1.12379574e+02 -5.3305 -2.3952 -0.0017 -0.0011 -0.0005 2.3059 11.8262 18.7603 33.7447 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2210 18.6734 33.7272 39.6387 45.3160 55.7784 61.6739 76.8730 83.9403 89.9518 122.8297 128.9733 154.9622 160.8984 170.1907 192.4232 228.9895 236.3383 287.4708 299.0065 308.4000 330.6773 353.7272 366.6146 392.8020 403.3623 412.6243 439.6823 461.0222 495.9856 513.6995 519.7039 566.2355 607.2328 613.0451 615.0036 626.8287 649.7402 653.5622 675.9779 694.6811 705.2139 716.3381 724.5415 752.7164 759.3133 784.2151 790.4096 791.5696 844.8060 851.0297 860.0667 890.1079 930.5724 933.2388 963.9704 981.0914 988.1671 994.2012 999.5006 1002.2187 1009.1271 1031.0504 1042.6025 1048.8831 1067.2171 1083.9177 1102.1569 1102.9690 1134.9327 1139.6697 1170.2155 1175.5331 1194.3256 1211.9086 1231.7740 1234.4990 1245.6901 1291.8019 1301.4735 1310.1649 1322.6765 1341.8146 1361.5832 1382.9091 1389.4436 1396.0226 1433.5751 1447.7878 1452.5387 1469.8971 1471.5973 1480.6977 1482.4456 1490.0695 1519.6572 1520.2402 1579.9152 1584.6913 1610.1160 1621.3260 2989.0050 3006.2215 3018.4868 3080.6296 3085.0073 3104.8461 3108.2485 3130.5681 3137.9718 3150.1481 3163.1110 3173.9255 3180.4208 3188.9531 3201.6960 3223.4574 2.8992 7.2224 6.5587 3.8544 6.6736 9.5972 9.5599 9.8772 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