Gaussian 09 GINC-KIMIK2073 CBGUSER 000092607 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.14919999999995 0 1 AuxInfo=1/0/N:15,10,7,8,14,13,12,9,3,4,5,6,11,2,1/E:(3,4)/CRV:1.3,5.3,8.3,12.3,13.3,15.1/rA:37O1CCCCC3CCC3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5s6;s5;s1s6;s11;s12;s13;s14;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9285.inp" -scrdir="/scratch/" chk=000092607.chk nprocshared=4 mem=3GB #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 000092607 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 16 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 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 11 3 4 7 8 5 16 17 6 18 19 9 10 20 9 11 21 22 23 24 25 26 27 28 29 30 12 13 31 32 14 33 34 15 35 36 37 1.2331 1.5465 1.5499 1.5423 1.5394 1.5427 1.098 1.0995 1.5003 1.098 1.0972 1.509 1.5298 1.0977 1.3407 1.4654 1.0959 1.0962 1.0943 1.0958 1.0957 1.0959 1.0875 1.0959 1.0953 1.0958 1.5215 1.5282 1.0953 1.0968 1.4997 1.0973 1.0969 1.3376 1.0869 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 3 3 3 4 4 7 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 9 9 10 4 4 9 2 2 2 21 21 22 2 2 2 24 24 25 5 5 6 5 5 5 28 28 29 1 1 6 11 11 11 13 13 31 12 12 12 14 14 33 13 13 15 14 14 36 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 4 7 8 7 8 8 5 16 17 16 17 17 6 18 19 18 19 19 9 10 20 10 20 20 9 11 11 21 22 23 22 23 23 24 25 26 25 26 26 6 27 27 28 29 30 29 30 30 6 12 12 13 31 32 31 32 32 14 33 34 33 34 34 15 35 35 36 37 37 109.0077 110.8038 109.2671 110.5387 109.1793 108.0144 113.3079 110.2212 108.6919 109.11 109.2251 106.022 113.4744 109.5406 108.3612 107.974 110.2564 107.041 112.7553 109.9946 108.5933 110.6767 107.1949 107.4244 124.062 118.3502 117.5813 110.912 110.9133 112.5257 107.5365 107.6032 107.121 111.297 111.1482 111.1388 107.6481 107.6024 107.8321 122.8349 116.3029 120.8576 111.4992 110.6961 111.0281 108.0169 107.7946 107.6506 120.2717 122.992 116.7361 112.5879 108.9932 108.1373 108.5602 109.7131 108.7825 111.3267 109.7596 109.7067 110.8629 108.5563 106.4995 123.9851 117.4275 118.5786 120.4186 121.5676 118.0138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 2 16 16 16 17 17 17 2 2 18 18 19 19 3 3 10 10 20 20 3 3 3 9 9 9 20 20 20 4 4 11 11 4 4 9 9 1 1 1 6 6 6 11 11 11 31 31 31 32 32 32 12 12 33 33 34 34 13 13 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 9 10 20 9 10 20 9 10 20 9 11 9 11 9 11 6 27 6 27 6 27 28 29 30 28 29 30 28 29 30 5 27 5 27 1 12 1 12 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 15 35 15 35 36 37 36 37 -57.3079 -179.8953 64.3108 64.5513 -58.0361 -173.83 -176.5499 60.8627 -54.9312 44.1173 -76.6214 166.9268 -77.9024 161.3589 44.9071 163.414 42.6753 -73.7765 56.7332 176.1606 -63.8614 177.691 -62.8815 57.0964 -62.9194 56.5081 176.486 58.5757 178.5548 -61.3394 -60.5601 59.4191 179.5249 179.1936 -60.8273 59.2785 40.803 164.864 -77.8387 164.0044 -71.9346 45.3626 -80.5164 43.5446 160.8418 -16.7183 162.3366 104.8997 -76.0455 -138.4767 40.5781 -11.1276 169.652 -134.812 45.9676 108.3271 -70.8933 -63.8476 56.4286 175.9327 61.4108 -178.313 -58.8088 178.1301 -61.5937 57.9105 -0.8657 178.3202 -179.9272 -0.7414 -148.9661 30.884 30.1505 -149.9994 -1.7031 118.8133 -123.0831 178.4513 -61.0322 57.0714 -179.6672 -56.5413 60.1523 59.5678 -177.3062 -60.6127 -59.1891 63.9369 -179.3695 122.4545 -58.6375 -0.038 178.87 -116.6881 62.22 179.4545 -0.5847 0.5582 -179.481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 222 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8252 LenP2D= 26993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.07D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00244 0.00322 0.00356 0.00376 0.00458 0.00504 0.00583 0.00766 0.01215 0.01309 0.01657 0.01685 0.02919 0.02922 0.02935 0.03172 0.03322 0.04011 0.04161 0.04240 0.04341 0.04710 0.04769 0.04916 0.05049 0.05350 0.05416 0.05441 0.05445 0.05505 0.05506 0.05529 0.05585 0.06109 0.06810 0.08327 0.08408 0.09209 0.09465 0.09577 0.10398 0.12812 0.13047 0.13404 0.14563 0.15040 0.15871 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16010 0.16013 0.16045 0.16119 0.16715 0.18374 0.21754 0.21989 0.22234 0.22680 0.24876 0.25682 0.26739 0.27045 0.27283 0.28314 0.28625 0.28715 0.29450 0.29756 0.30118 0.30634 0.31824 0.32510 0.33670 0.33753 0.33901 0.33909 0.33961 0.34006 0.34020 0.34042 0.34114 0.34137 0.34141 0.34145 0.34152 0.34155 0.34192 0.34209 0.34272 0.34949 0.35143 0.35373 0.35463 0.36263 0.38848 0.54054 0.58332 0.84372 RFO step: Lambda=-5.20484662D-08. 1 2 0.00101720 0.00000077 0.00000053 0.00000010 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 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.39816 2.93930 2.94560 2.93462 2.92689 2.92559 2.09427 2.09798 2.88289 2.09996 2.09455 2.85692 2.93129 2.10484 2.58668 2.84739 2.09119 2.09090 2.08755 2.09177 2.09180 2.09066 2.07906 2.08940 2.08954 2.08919 2.89903 2.92058 2.10130 2.09421 2.85924 2.08838 2.09364 2.56467 2.08437 2.07113 2.07369 1.89536 1.93250 1.90878 1.91652 1.90633 1.90417 1.97663 1.91477 1.89706 1.91396 1.89398 1.86386 1.98169 1.90308 1.89620 1.90734 1.92596 1.84442 1.94199 1.94947 1.89431 1.93870 1.87034 1.86504 2.12420 2.10044 2.05840 1.93377 1.92848 1.95293 1.88051 1.88746 1.87814 1.94002 1.93911 1.93624 1.88281 1.88286 1.88035 2.17833 2.05681 2.04804 1.93281 1.92981 1.94371 1.88545 1.88397 1.88611 2.12547 2.09987 2.05784 1.97706 1.88442 1.91215 1.92037 1.92918 1.83475 1.95523 1.91322 1.88597 1.92873 1.92713 1.85017 2.19059 2.02003 2.07254 2.12488 2.12002 2.03827 -1.04901 3.08947 1.05732 1.05648 -1.08823 -3.12037 -3.12788 1.01059 -1.02155 0.79175 -1.33930 2.94172 -1.32359 2.82855 0.82638 2.87216 0.74112 -1.26105 0.94006 3.02296 -1.16781 3.03292 -1.16736 0.92505 -1.16151 0.92139 3.01380 0.96628 3.06316 -1.12876 -1.10579 0.99110 3.08236 3.08236 -1.10394 0.98732 0.75432 2.93192 -1.29952 2.89948 -1.20611 0.84563 -1.35376 0.82384 2.87558 -0.29830 2.86218 1.83038 -1.29232 -2.43186 0.72862 -0.22006 2.91904 -2.40369 0.73540 1.84825 -1.29584 -1.09072 0.99859 3.09588 1.08871 -3.10516 -1.00788 3.12321 -1.07066 1.02662 -0.00501 3.13907 3.11812 -0.02098 3.12257 -0.02382 -0.00083 3.13596 -0.13210 1.99905 -2.29494 3.01422 -1.13781 0.85138 3.00980 -1.12569 0.88311 0.89882 3.04652 -1.22787 -1.11989 1.02781 3.03661 2.12804 -1.02047 -0.01086 3.12381 -2.05220 1.08247 3.13141 -0.00483 -0.00306 -3.13931 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 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 0.00000 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 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00005 -0.00002 0.00005 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00001 -0.00004 0.00000 -0.00003 0.00005 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 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0.00005 0.00003 0.00007 0.00006 0.00004 0.00010 0.00010 0.00014 0.00014 0.00012 0.00012 -0.00002 0.00005 -0.00002 0.00005 -0.00007 -0.00004 0.00005 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00006 0.00001 0.00003 -0.00002 -0.00002 0.00002 -0.00003 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00010 -0.00008 -0.00005 0.00004 -0.00003 0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00001 -0.00009 -0.00007 -0.00008 0.00018 0.00003 0.00004 -0.00002 -0.00001 -0.00004 0.00004 0.00004 -0.00002 0.00002 -0.00013 0.00005 -0.00008 0.00006 0.00008 0.00010 -0.00010 0.00014 -0.00007 -0.00001 -0.00006 -0.00011 0.00015 -0.00003 -0.00001 0.00002 -0.00006 -0.00003 0.00001 0.00007 0.00003 -0.00006 0.00005 -0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00004 -0.00004 -0.00002 0.00003 0.00004 0.00004 0.00008 -0.00009 0.00000 -0.00008 0.00003 -0.00014 0.00013 0.00003 0.00004 0.00007 -0.00008 0.00000 0.00003 0.00001 -0.00004 -0.00017 0.00006 0.00011 0.00007 -0.00012 0.00005 -0.00002 -0.00006 -0.00001 0.00010 0.00006 0.00010 0.00005 0.00001 0.00005 0.00037 0.00055 0.00050 0.00041 0.00059 0.00054 0.00024 0.00042 0.00037 0.00068 0.00065 0.00072 0.00063 0.00060 0.00067 0.00080 0.00077 0.00084 -0.00008 -0.00011 -0.00011 0.00006 0.00004 0.00003 -0.00019 -0.00022 -0.00022 -0.00021 -0.00031 -0.00035 -0.00020 -0.00030 -0.00034 -0.00018 -0.00028 -0.00032 -0.00040 -0.00074 -0.00060 -0.00095 -0.00052 -0.00086 0.00022 0.00061 0.00034 0.00072 0.00045 0.00083 -0.00026 -0.00028 -0.00027 -0.00026 -0.00027 -0.00027 -0.00034 -0.00036 -0.00036 0.00008 -0.00030 0.00042 0.00004 0.00010 0.00011 -0.00023 -0.00022 0.00086 0.00099 0.00099 0.00085 0.00099 0.00098 0.00052 0.00055 0.00046 0.00044 0.00047 0.00038 0.00030 0.00033 0.00024 0.00053 0.00064 0.00057 0.00067 0.00059 0.00069 0.00019 -0.00011 0.00008 -0.00022 -0.00007 -0.00004 0.00004 -0.00002 -0.00002 -0.00005 -0.00002 0.00000 0.00003 -0.00002 -0.00006 -0.00001 0.00005 0.00000 -0.00002 0.00004 -0.00003 -0.00002 -0.00005 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00008 -0.00008 -0.00006 0.00006 -0.00005 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00014 -0.00008 -0.00007 0.00019 0.00003 0.00007 -0.00001 0.00000 -0.00005 0.00005 0.00001 -0.00001 -0.00003 -0.00015 0.00010 -0.00007 0.00008 0.00008 0.00009 -0.00010 0.00020 -0.00008 -0.00005 -0.00005 -0.00014 0.00020 -0.00005 -0.00002 0.00001 -0.00008 -0.00003 0.00002 0.00009 0.00003 -0.00004 0.00004 -0.00001 -0.00002 0.00000 0.00005 -0.00005 0.00000 -0.00005 -0.00006 -0.00001 0.00003 0.00005 0.00005 0.00006 -0.00006 0.00000 -0.00009 0.00007 -0.00020 0.00018 0.00006 -0.00001 0.00008 -0.00012 0.00000 0.00004 0.00004 -0.00004 -0.00016 0.00004 0.00012 0.00008 -0.00012 0.00004 -0.00011 -0.00017 -0.00013 -0.00001 -0.00008 -0.00003 -0.00002 -0.00009 -0.00004 0.00061 0.00083 0.00076 0.00068 0.00090 0.00083 0.00046 0.00069 0.00061 0.00066 0.00063 0.00070 0.00056 0.00053 0.00060 0.00075 0.00071 0.00079 -0.00012 -0.00014 -0.00015 0.00007 0.00005 0.00005 -0.00022 -0.00023 -0.00024 -0.00033 -0.00045 -0.00044 -0.00029 -0.00041 -0.00041 -0.00027 -0.00039 -0.00039 -0.00063 -0.00088 -0.00090 -0.00114 -0.00079 -0.00104 0.00037 0.00077 0.00050 0.00090 0.00064 0.00104 -0.00027 -0.00030 -0.00029 -0.00029 -0.00033 -0.00031 -0.00042 -0.00046 -0.00044 0.00011 -0.00029 0.00035 -0.00004 -0.00021 -0.00006 -0.00045 -0.00030 0.00088 0.00110 0.00102 0.00074 0.00095 0.00087 0.00066 0.00068 0.00056 0.00051 0.00052 0.00041 0.00037 0.00039 0.00027 0.00063 0.00074 0.00071 0.00081 0.00071 0.00082 0.00017 -0.00006 0.00007 -0.00017 2.39809 2.93925 2.94564 2.93460 2.92687 2.92554 2.09425 2.09798 2.88292 2.09995 2.09449 2.85691 2.93134 2.10484 2.58666 2.84743 2.09116 2.09088 2.08751 2.09175 2.09177 2.09065 2.07905 2.08938 2.08953 2.08915 2.89895 2.92050 2.10125 2.09427 2.85919 2.08837 2.09363 2.56463 2.08434 2.07111 2.07368 1.89522 1.93242 1.90872 1.91670 1.90636 1.90424 1.97663 1.91477 1.89701 1.91402 1.89399 1.86384 1.98166 1.90293 1.89630 1.90726 1.92604 1.84451 1.94208 1.94937 1.89451 1.93861 1.87030 1.86499 2.12406 2.10064 2.05835 1.93376 1.92849 1.95284 1.88048 1.88748 1.87823 1.94005 1.93906 1.93628 1.88280 1.88284 1.88035 2.17838 2.05677 2.04804 1.93275 1.92976 1.94370 1.88548 1.88402 1.88616 2.12552 2.09981 2.05784 1.97697 1.88449 1.91195 1.92055 1.92925 1.83474 1.95530 1.91309 1.88596 1.92877 1.92717 1.85012 2.19044 2.02007 2.07266 2.12497 2.11990 2.03831 -1.04912 3.08929 1.05720 1.05646 -1.08831 -3.12041 -3.12790 1.01050 -1.02159 0.79236 -1.33846 2.94248 -1.32292 2.82945 0.82720 2.87263 0.74181 -1.26044 0.94073 3.02359 -1.16711 3.03349 -1.16683 0.92565 -1.16076 0.92210 3.01458 0.96616 3.06302 -1.12890 -1.10572 0.99115 3.08240 3.08214 -1.10418 0.98708 0.75400 2.93148 -1.29997 2.89919 -1.20652 0.84522 -1.35403 0.82345 2.87519 -0.29893 2.86131 1.82949 -1.29346 -2.43265 0.72758 -0.21968 2.91981 -2.40319 0.73631 1.84889 -1.29480 -1.09099 0.99829 3.09559 1.08842 -3.10549 -1.00819 3.12279 -1.07112 1.02618 -0.00490 3.13878 3.11848 -0.02102 3.12236 -0.02388 -0.00127 3.13567 -0.13122 2.00015 -2.29392 3.01495 -1.13686 0.85225 3.01046 -1.12502 0.88367 0.89933 3.04704 -1.22746 -1.11951 1.02820 3.03688 2.12868 -1.01973 -0.01015 3.12462 -2.05149 1.08329 3.13159 -0.00489 -0.00300 -3.13947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000011 0.005256 0.001017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.066649e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 11 3 4 7 8 5 16 17 6 18 19 9 10 20 9 11 21 22 23 24 25 26 27 28 29 30 12 13 31 32 14 33 34 15 35 36 37 1.269 1.5554 1.5587 1.5529 1.5488 1.5482 1.1082 1.1102 1.5256 1.1113 1.1084 1.5118 1.5512 1.1138 1.3688 1.5068 1.1066 1.1065 1.1047 1.1069 1.1069 1.1063 1.1002 1.1057 1.1057 1.1056 1.5341 1.5455 1.112 1.1082 1.513 1.1051 1.1079 1.3572 1.103 1.096 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 3 3 3 4 4 7 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 9 9 10 4 4 9 2 2 2 21 21 22 2 2 2 24 24 25 5 5 6 5 5 5 28 28 29 1 1 6 11 11 11 13 13 31 12 12 12 14 14 33 13 13 15 14 14 36 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 4 7 8 7 8 8 5 16 17 16 17 17 6 18 19 18 19 19 9 10 20 10 20 20 9 11 11 21 22 23 22 23 23 24 25 26 25 26 26 6 27 27 28 29 30 29 30 30 6 12 12 13 31 32 31 32 32 14 33 34 33 34 34 15 35 35 36 37 37 108.5959 110.7241 109.3652 109.8083 109.2245 109.1009 113.2527 109.708 108.6938 109.6619 108.517 106.7911 113.5425 109.0384 108.6441 109.2824 110.3497 105.6776 111.2681 111.6965 108.5357 111.0793 107.1627 106.8592 121.7077 120.3463 117.9374 110.797 110.4935 111.8945 107.7454 108.1433 107.6094 111.155 111.1026 110.9383 107.8768 107.8801 107.7362 124.809 117.8467 117.3442 110.7417 110.5701 111.3666 108.0283 107.9434 108.0662 121.7802 120.3137 117.9055 113.2774 107.9691 109.5581 110.0292 110.5341 105.1235 112.0262 109.6192 108.058 110.5083 110.4163 106.0067 125.5116 115.7392 118.748 121.7468 121.4685 116.7841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 2 16 16 16 17 17 17 2 2 18 18 19 19 3 3 10 10 20 20 3 3 3 9 9 9 20 20 20 4 4 11 11 4 4 9 9 1 1 1 6 6 6 11 11 11 31 31 31 32 32 32 12 12 33 33 34 34 13 13 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 9 10 20 9 10 20 9 10 20 9 11 9 11 9 11 6 27 6 27 6 27 28 29 30 28 29 30 28 29 30 5 27 5 27 1 12 1 12 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 15 35 15 35 36 37 36 -60.1039 177.0133 60.5802 60.5316 -62.3512 -178.7843 -179.2145 57.9027 -58.5304 45.3639 -76.736 168.548 -75.8362 162.0638 47.3479 164.5629 42.4629 -72.253 53.8616 173.2031 -66.9107 173.7738 -66.8848 53.0014 -66.5499 52.7916 172.6778 55.3637 175.5064 -64.673 -63.3571 56.7856 176.6062 176.6061 -63.2513 56.5693 43.2196 167.9868 -74.4573 166.1279 -69.105 48.451 -77.5646 47.2025 164.7585 -17.0914 163.9911 104.8731 -74.0445 -139.3353 41.7471 -12.6082 167.2486 -137.7213 42.1355 105.8971 -74.2461 -62.4935 57.2153 177.3807 62.3788 -177.9125 -57.747 178.9468 -61.3444 58.821 -0.2872 179.8552 178.6554 -1.2021 178.9101 -1.3649 -0.0475 179.6775 -7.569 114.5373 -131.4906 172.7018 -65.1919 48.7802 172.4486 -64.4974 50.5983 51.4986 174.5526 -70.3517 -64.1647 58.8893 173.985 121.928 -58.4688 -0.6222 178.9811 -117.5824 62.0209 179.4169 -0.2766 -0.1755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 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4.214886 4.819552 5.858752 4.336799 3.798756 1.768918 0.000000 4.776528 2.946258 2.175722 3.607255 1.113833 3.150416 2.847939 4.319221 2.126032 2.156137 4.426340 5.678887 6.970749 8.180973 9.310729 2.432822 3.074571 4.383054 4.349289 0.000000 6.305941 2.203752 2.764557 3.515426 3.362321 4.153215 1.106610 2.832459 4.070750 4.680342 5.466437 6.100795 7.589196 8.382297 9.524589 2.570250 3.782837 4.351778 3.729383 2.925274 0.000000 5.746536 2.199770 3.519738 2.850453 4.120233 3.732062 1.106459 2.714802 4.213276 5.633839 4.741494 4.977142 6.431251 7.000591 8.145832 3.792190 4.352756 3.741247 2.527088 3.914057 1.787516 0.000000 4.711570 2.216159 2.885147 2.758183 2.811803 2.882741 1.104686 3.503980 2.886534 4.319218 3.983549 4.735354 6.126442 7.029817 8.254011 3.283163 3.885407 3.831062 2.887498 2.379014 1.790601 1.784414 0.000000 6.456977 2.204912 2.751126 2.815775 4.210546 4.133871 3.503971 1.106915 4.615069 5.126324 5.336518 5.512544 6.979662 7.570869 8.291292 3.045708 2.493684 2.458753 3.313163 4.818789 3.825537 3.764226 4.379362 0.000000 6.517264 2.204263 3.508318 2.760845 4.778577 4.252418 2.808109 1.106935 4.972822 6.043288 5.306877 5.226755 6.712845 7.098759 7.938877 3.793712 3.743124 2.855114 2.646960 5.091348 3.255163 2.539002 3.789236 1.789643 0.000000 7.173782 2.201723 2.824024 3.508453 4.268763 4.752147 2.750358 1.106328 4.998824 5.315643 6.099146 6.411604 7.948991 8.556118 9.441770 2.586297 3.158663 3.689481 3.834843 4.475263 2.604571 2.992531 3.805886 1.789190 1.787569 0.000000 2.422243 3.996699 3.529804 3.512407 2.247193 2.113654 4.340575 5.469389 1.100190 2.761897 2.604370 4.129342 5.047623 6.469964 7.517431 4.391473 3.845013 4.075737 4.224024 2.657056 4.977186 5.129842 3.650911 5.690348 6.050342 6.085261 0.000000 5.016621 4.212138 2.844320 4.384617 2.200783 3.799275 5.130605 5.191531 2.808779 1.105665 4.845515 6.120544 7.206713 8.526541 9.343548 3.315236 2.521197 4.444987 5.467876 3.089216 5.356548 6.135999 4.989637 5.000444 6.150467 5.536902 3.040335 0.000000 6.114542 4.305278 2.799722 5.015347 2.198653 4.629364 4.838043 5.243036 3.485372 1.105739 5.888945 7.191137 8.411012 9.700227 10.644101 2.678524 2.961613 5.324141 6.025227 2.503895 4.699109 5.934542 4.726236 5.290474 6.274971 5.246763 3.807582 1.789384 0.000000 4.930754 4.784575 3.531337 5.023428 2.208614 4.116921 5.200142 6.045796 2.781786 1.105551 5.044680 6.511471 7.517606 8.927407 9.895101 3.865783 3.741309 5.429856 5.976294 2.498927 5.339196 6.252618 4.737035 6.148029 6.945593 6.298397 2.577972 1.788269 1.789721 0.000000 3.101634 4.361109 5.392026 2.987457 5.354465 2.894549 4.569869 5.168479 4.160497 6.617213 2.154636 1.111962 2.191402 2.730072 3.971644 6.366885 5.635685 3.368656 2.319134 5.702628 5.675030 4.333104 4.317565 5.494880 4.852875 6.152986 4.553300 6.651639 7.498283 6.924155 0.000000 3.207290 4.303285 5.108272 2.757337 5.251648 2.800814 5.074688 4.903199 4.108012 6.283927 2.172520 1.108207 2.195049 2.834425 3.644979 6.159502 4.994867 2.524161 2.529367 5.912650 6.141766 5.032082 5.030594 4.863434 4.729988 5.991662 4.570932 6.031376 7.181307 6.715441 1.762835 0.000000 2.872646 6.447825 6.944207 4.912133 6.609571 4.230030 7.081302 7.290611 5.183077 7.341030 2.858485 2.181017 1.105121 2.163841 2.689474 8.047570 6.800347 4.781290 4.810009 7.245489 8.148887 7.139873 6.726938 7.220100 7.213093 8.353366 5.100100 7.015341 8.391970 7.439920 3.101341 2.521626 0.000000 2.569940 6.439311 7.075188 5.003803 6.575303 4.196954 6.680863 7.455662 5.096883 7.494042 2.727074 2.162771 1.107906 2.164781 3.253506 8.128930 7.207800 5.249929 4.694929 6.956884 7.750332 6.646401 6.141782 7.645088 7.304699 8.448795 4.926029 7.425619 8.537019 7.475223 2.571535 3.090062 1.767481 0.000000 4.749302 6.865272 7.929543 5.457148 7.891899 5.366348 7.063593 7.441477 6.600040 9.057476 4.254873 2.857340 2.226078 1.103000 2.120953 8.918283 8.051715 5.560397 4.717389 8.262416 8.157661 6.643686 6.828975 7.652060 6.925822 8.455887 6.799678 8.977675 9.994418 9.285883 2.596146 3.245900 3.126620 2.598977 0.000000 6.352089 8.596715 9.565887 7.114693 9.640525 7.100194 9.088385 8.950151 8.345777 10.633759 5.952667 4.528223 3.548599 2.146716 1.095997 10.592736 9.441805 6.868007 6.512915 10.195934 10.182262 8.700995 8.976617 8.902327 8.424170 10.021836 8.520478 10.332251 11.593813 10.905916 4.677760 4.476267 3.782141 4.173701 2.464587 0.000000 5.357458 8.170529 8.875114 6.621732 8.817206 6.362092 8.863386 8.663337 7.479271 9.597672 5.138914 3.966084 2.824412 2.144987 1.097351 9.954984 8.621227 6.264506 6.294753 9.493570 9.954150 8.700593 8.689675 8.481325 8.355073 9.766246 7.535265 9.174432 10.602083 9.811125 4.548629 3.867745 2.504194 3.562806 3.110554 1.867973 0.000000 0.9702729 0.2760493 0.2328950 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= 188 188 188 190 190 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8211 LenP2D= 26820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.04D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.610205104318 -620.758236278067 -0.148031173750 -620.926321422630 -0.168085144563 -619.993476677311 0.932844745319 -620.902017862982 -0.908541185671 -621.015573349586 -0.113555486604 -621.016180323240 -0.000606973653 -621.016517497686 -0.000337174446 -621.016527529952 -0.000010032267 -621.016667686901 -0.000140156948 -621.016667200319 0.000000486581 -621.016668248455 -0.000001048135 -621.016668345209 -0.000000096754 -621.016668381647 -0.000000036438 -621.016668384086 -0.000000002439 -621.016668384174 -0.000000000088 -621.016668384188 -0.000000000014 -621.016668384 17 6.185071790187e+02 -3.442905867732e+03 1.203528244112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.73079736e-01 -8.47046190e-01 -6.18386849e-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 8 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 1 1 1 1 1 1 0.020011862 0.038293112 0.026637208 -0.002712374 -0.003562742 -0.001602191 0.004499462 0.000145259 0.004559524 -0.010042778 -0.000952736 -0.003431213 0.002802930 -0.002823105 -0.005879664 0.002830949 -0.010792890 0.002636049 0.001338594 0.002590014 0.000604538 0.000708616 0.001121632 -0.000775551 -0.026180377 0.005574826 -0.003026765 -0.002416490 0.005984656 -0.000224668 -0.000694443 -0.026976102 -0.015904143 0.005575365 0.007374509 0.007054562 0.003107350 -0.000937694 -0.000276007 -0.007162457 0.003421116 0.005850069 0.011093926 -0.000697565 -0.008747495 -0.006285445 -0.001740763 0.001186600 0.003131547 0.000681535 -0.006211552 0.001981321 -0.006016124 -0.006666324 0.003868005 -0.004369935 0.003609908 -0.004858481 0.001589505 0.008229159 -0.006809694 -0.000906996 -0.000301352 0.002986810 -0.005490378 0.002676879 0.002187251 0.006256847 0.002759368 0.001935207 0.000094106 -0.007068390 0.003281960 -0.005425364 0.003435031 -0.006523580 -0.001339184 0.000797664 0.005409978 0.005475499 0.001527930 0.003404403 -0.001241789 -0.005039547 -0.006774099 -0.000458364 -0.001982951 0.000766571 0.006823684 0.001487174 -0.003850392 -0.008492481 -0.001945694 -0.001869012 -0.004095391 -0.006859184 0.001648179 0.004045570 -0.000981978 -0.002469407 0.001833223 0.007721153 -0.002619649 -0.009465620 0.003276782 0.006826643 -0.003087337 -0.004282379 0.001871750 0.007567469 -0.002842553 0.038293112 0.007622616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -621.027738969492 -621.027878814119 -0.000139844627 -621.027878723791 0.000000090328 -621.027945013397 -0.000066289606 -621.027942479183 0.000002534214 -621.027945512730 -0.000003033547 -621.027945484024 0.000000028706 -621.027945546024 -0.000000062000 -621.027945546355 -0.000000000331 -621.027945546487 -0.000000000131 -621.027945546513 -0.000000000027 -621.027945547 11 6.176397066038e+02 -3.417083241260e+03 1.191152103932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 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 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13253 0.85916 0.97536 0.86463 1.32139 1.07476 0.97047 0.43346 0.23886 0.35202 1.17439 0.81400 0.72245 0.49332 0.84554 0.85992 0.85388 -0.01997 -0.03456 -0.06494 1.17432 0.81413 0.72141 0.66214 0.89944 0.85960 0.89419 0.22167 0.06053 0.18630 1.17427 0.81406 0.71795 0.71394 0.88388 0.87439 0.91496 0.10404 0.13485 0.22428 1.17429 0.81409 0.72293 0.57710 0.86758 0.86842 0.89481 0.04961 -0.00154 0.12947 1.17440 0.81385 0.74960 0.43694 0.89824 0.89732 0.78648 -0.08194 -0.19898 0.21241 1.17426 0.81426 0.72284 0.71636 0.91415 0.92159 0.86815 0.24200 0.23984 0.14773 1.17427 0.81423 0.72402 0.72008 0.91539 0.88130 0.90418 0.23581 0.17392 0.21865 1.17447 0.81388 0.75309 0.60474 0.91166 0.94573 0.70838 0.06791 0.15852 0.21137 1.17426 0.81430 0.72441 0.70874 0.91026 0.88585 0.90394 0.21794 0.17496 0.20837 1.17466 0.81372 0.78760 0.40730 0.92974 0.85353 0.66517 0.09678 0.05916 0.18218 1.17427 0.81411 0.72525 0.65357 0.86597 0.89639 0.91521 0.06554 0.16344 0.22700 1.17425 0.81421 0.72446 0.65989 0.84657 0.89151 0.94059 0.07912 0.10112 0.23365 1.17451 0.81412 0.76135 0.44728 0.85209 0.83855 0.87096 0.06818 0.10301 0.10414 1.17446 0.81429 0.75426 0.58632 0.86634 0.86776 0.87437 0.19453 0.26645 0.20049 0.51459 0.27501 0.51277 0.28782 0.51079 0.26744 0.51390 0.27270 0.51102 0.25902 0.51103 0.27592 0.51119 0.27992 0.51223 0.25247 0.51126 0.27617 0.51091 0.27732 0.51092 0.27213 0.50932 0.22519 0.50986 0.27086 0.51066 0.27259 0.51078 0.27002 0.50704 0.26174 0.50969 0.24284 0.51154 0.26855 0.50642 0.25983 0.51572 0.27716 0.51327 0.27325 0.51280 0.26696 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 O 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 H H H H H H -0.222628 0.355971 -0.493739 -0.556622 -0.096764 0.311676 -0.761191 -0.761858 -0.349772 -0.723025 0.030164 -0.500749 -0.465379 -0.034195 -0.599273 0.210406 0.199402 0.221762 0.213401 0.229958 0.213042 0.208892 0.235300 0.212572 0.211768 0.216950 0.265490 0.219279 0.216757 0.219200 0.231217 0.247477 0.219914 0.233757 0.207121 0.213478 0.220240 0.00000 -1.02971990e+00 -1.00389512e+00 -2.07898151e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6173 -2.5516 -0.5284 3.6933 -92.3312 -98.2949 -92.4366 -6.6177 -1.2342 -2.7853 2.0230 -3.9406 1.9176 -6.6177 -1.2342 -2.7853 -23.9685 -4.7298 18.6973 -8.2192 -7.2781 1.2382 9.7651 2.4530 8.7950 -9.3497 -5044.8887 -1343.2466 -388.1212 -3.3030 -115.4409 23.7723 -20.1864 -35.7361 -5.2649 -1044.4398 -885.4105 -289.7180 -26.6168 -17.1466 26.0400 0 -621.0279455 7.06E-9 1.69E-5 1.5040805,-2.9297666,1.4256861,-4.9200914,-0.9176033,-2.0708123 C01 [X(C14H22O1)] -1.0297199 -1.0038951 -0.2078982 @ 0.000008438 -0.000046298 -0.000014988 0.000015047 -0.000023888 0.000022648 -0.000009061 0.000026978 0.000001591 0.000004308 -0.000002671 0.000006542 0.000009765 -0.000053147 0.000026863 0.000044962 -0.000012051 -0.000020322 -0.000015108 0.000010168 0.000021889 -0.000006896 0.000008447 -0.000004654 -0.000016650 0.000006231 -0.000022874 -0.000008212 0.000040985 -0.000017272 0.000003645 0.000022642 0.000009484 0.000031759 0.000045817 0.000068864 -0.000000475 -0.000026770 -0.000000469 0.000010186 -0.000016733 0.000012257 0.000005503 0.000004670 0.000012964 0.000011255 0.000002366 -0.000004509 -0.000000674 -0.000001505 0.000003238 -0.000021172 0.000012579 0.000004695 -0.000009858 0.000009766 -0.000014753 0.000004932 0.000020960 -0.000003546 0.000013320 -0.000003267 -0.000005551 -0.000010787 0.000005019 -0.000009525 -0.000008390 -0.000012060 -0.000020909 -0.000004812 -0.000001252 0.000007001 -0.000009316 0.000014140 -0.000007148 0.000006916 0.000000323 -0.000007543 0.000004126 -0.000011577 0.000011722 0.000000423 -0.000001657 0.000014429 0.000012926 -0.000002801 0.000003537 0.000001199 -0.000018427 -0.000000973 -0.000007170 0.000005243 -0.000026634 -0.000016811 -0.000005298 -0.000021310 -0.000012805 -0.000002320 0.000003318 0.000002368 -0.000001839 -0.000011036 -0.000010427 0.000005839 -0.000017111 -0.000009711 0.000003729 -0.000008832 -0.000012740 -0.000002342 0.000008917 184.14919999999995 AuxInfo=1/0/N:15,10,7,8,14,13,12,9,3,4,5,6,11,2,1/E:(3,4)/CRV:1.3,5.3,8.3,12.3,13.3,15.1/rA:37O1CCCCC3CCC3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5s6;s5;s1s6;s11;s12;s13;s14;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000092607 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,10,7,8,14,13,12,9,3,4,5,6,11,2,1/E:(3,4)/CRV:1.3,5.3,8.3,12.3,13.3,15.1/rA:37O1CCCCC3CCC3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5s6;s5;s1s6;s11;s12;s13;s14;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9967.inp" -scrdir="/scratch/" chk=000092607-Freq.chk nprocshared=4 mem=3GB #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 000092607 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 16 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 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000139 0.000033 0.014051 0.003606 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.237845e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 987.2634643955 194 448 194 57 57 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 37 37 37 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 0 184.14919999999995 AuxInfo=1/0/N:15,10,7,8,14,13,12,9,3,4,5,6,11,2,1/E:(3,4)/CRV:1.3,5.3,8.3,12.3,13.3,15.1/rA:37O1CCCCC3CCC3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5s6;s5;s1s6;s11;s12;s13;s14;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.994798 0.000000 5.151092 1.555409 0.000000 3.796750 1.558744 2.528888 0.000000 4.328406 2.591794 1.548158 3.034169 0.000000 2.427960 2.580052 2.886089 1.525559 2.553788 0.000000 5.365409 1.552935 2.557422 2.545951 3.078564 3.217169 0.000000 6.292834 1.548844 2.532957 2.533473 3.936782 3.900023 2.526793 0.000000 2.819454 2.905176 2.525936 2.529039 1.511817 1.368812 3.397380 4.369489 0.000000 5.040719 3.953801 2.564862 4.348479 1.551173 3.727435 4.567946 5.087005 2.525589 0.000000 1.269050 3.971129 4.384282 2.630663 3.904749 1.506772 4.453239 5.161546 2.465073 4.882760 0.000000 2.435002 4.514217 5.293856 2.995931 5.158502 2.605282 5.007883 5.376045 3.846227 6.236533 1.534101 0.000000 2.809017 6.050875 6.745775 4.528961 6.457588 3.957479 6.496283 6.902145 5.034305 7.389525 2.572154 1.545505 0.000000 4.297954 6.877352 7.782816 5.371903 7.691109 5.139777 7.275874 7.495023 6.340968 8.719527 3.907193 2.536107 1.513043 0.000000 5.325899 7.878737 8.742350 6.353400 8.726779 6.195969 8.423285 8.354723 7.394931 9.659338 4.987348 3.639674 2.552793 1.357163 0.000000 6.188114 2.193192 1.108239 3.498021 2.186222 3.947677 2.817007 2.751437 3.467990 2.883753 5.452857 6.350891 7.821950 8.826968 9.797912 0.000000 5.299425 2.181461 1.110203 2.749942 2.172800 3.142412 3.510723 2.741609 2.907331 2.691741 4.529139 5.361170 6.753505 7.779639 8.603802 1.780901 0.000000 4.177307 2.189665 2.899863 1.111253 3.606612 2.163761 3.485503 2.624213 3.147320 4.669344 3.013928 3.140019 4.575851 5.330181 6.115832 3.864022 2.681100 0.000000 4.043159 2.182395 3.480629 1.108386 3.966270 2.175287 2.666212 2.859498 3.345307 5.368098 2.809870 2.694666 4.214886 4.819553 5.858753 4.336799 3.798756 1.768918 0.000000 4.776529 2.946258 2.175722 3.607255 1.113832 3.150416 2.847940 4.319222 2.126032 2.156136 4.426340 5.678887 6.970750 8.180973 9.310729 2.432822 3.074571 4.383054 4.349289 0.000000 6.305942 2.203753 2.764557 3.515427 3.362321 4.153214 1.106611 2.832460 4.070750 4.680341 5.466437 6.100795 7.589197 8.382297 9.524589 2.570250 3.782837 4.351778 3.729383 2.925274 0.000000 5.746535 2.199770 3.519738 2.850453 4.120233 3.732061 1.106459 2.714802 4.213275 5.633839 4.741493 4.977142 6.431251 7.000590 8.145832 3.792190 4.352756 3.741247 2.527087 3.914057 1.787517 0.000000 4.711570 2.216159 2.885147 2.758184 2.811802 2.882741 1.104687 3.503980 2.886534 4.319218 3.983549 4.735354 6.126442 7.029817 8.254012 3.283162 3.885407 3.831063 2.887497 2.379014 1.790600 1.784414 0.000000 6.456978 2.204911 2.751126 2.815775 4.210546 4.133871 3.503970 1.106915 4.615069 5.126324 5.336518 5.512544 6.979663 7.570869 8.291292 3.045708 2.493684 2.458753 3.313163 4.818789 3.825537 3.764226 4.379361 0.000000 6.517264 2.204263 3.508319 2.760845 4.778578 4.252418 2.808109 1.106935 4.972822 6.043288 5.306877 5.226754 6.712845 7.098759 7.938876 3.793712 3.743124 2.855115 2.646960 5.091348 3.255165 2.539002 3.789237 1.789643 0.000000 7.173782 2.201723 2.824024 3.508453 4.268763 4.752147 2.750358 1.106328 4.998824 5.315643 6.099146 6.411604 7.948991 8.556118 9.441770 2.586297 3.158662 3.689481 3.834843 4.475263 2.604572 2.992531 3.805886 1.789189 1.787569 0.000000 2.422244 3.996699 3.529804 3.512407 2.247193 2.113655 4.340575 5.469390 1.100190 2.761897 2.604371 4.129342 5.047624 6.469965 7.517432 4.391473 3.845013 4.075737 4.224024 2.657056 4.977186 5.129841 3.650911 5.690348 6.050342 6.085261 0.000000 5.016621 4.212138 2.844320 4.384616 2.200783 3.799274 5.130604 5.191531 2.808778 1.105665 4.845514 6.120544 7.206713 8.526541 9.343548 3.315236 2.521197 4.444986 5.467875 3.089216 5.356548 6.135998 4.989636 5.000444 6.150467 5.536902 3.040334 0.000000 6.114542 4.305278 2.799722 5.015347 2.198653 4.629363 4.838043 5.243036 3.485371 1.105738 5.888945 7.191137 8.411012 9.700227 10.644101 2.678524 2.961613 5.324140 6.025226 2.503894 4.699109 5.934542 4.726236 5.290473 6.274971 5.246763 3.807581 1.789384 0.000000 4.930754 4.784575 3.531337 5.023427 2.208614 4.116920 5.200142 6.045796 2.781786 1.105551 5.044679 6.511471 7.517606 8.927407 9.895101 3.865784 3.741310 5.429855 5.976293 2.498927 5.339196 6.252617 4.737035 6.148029 6.945594 6.298397 2.577971 1.788270 1.789722 0.000000 3.101635 4.361109 5.392027 2.987458 5.354465 2.894550 4.569870 5.168479 4.160498 6.617213 2.154636 1.111962 2.191402 2.730072 3.971644 6.366885 5.635685 3.368657 2.319134 5.702629 5.675031 4.333104 4.317566 5.494881 4.852876 6.152986 4.553300 6.651639 7.498283 6.924155 0.000000 3.207290 4.303284 5.108272 2.757337 5.251648 2.800814 5.074687 4.903199 4.108012 6.283927 2.172521 1.108206 2.195050 2.834425 3.644980 6.159502 4.994867 2.524161 2.529367 5.912650 6.141766 5.032081 5.030594 4.863434 4.729988 5.991662 4.570932 6.031375 7.181307 6.715441 1.762835 0.000000 2.872646 6.447825 6.944207 4.912134 6.609572 4.230031 7.081302 7.290612 5.183078 7.341030 2.858486 2.181018 1.105122 2.163841 2.689474 8.047571 6.800348 4.781291 4.810009 7.245490 8.148888 7.139873 6.726939 7.220100 7.213093 8.353366 5.100101 7.015341 8.391970 7.439920 3.101341 2.521626 0.000000 2.569940 6.439311 7.075188 5.003803 6.575303 4.196954 6.680863 7.455662 5.096884 7.494043 2.727074 2.162771 1.107905 2.164781 3.253506 8.128930 7.207800 5.249929 4.694928 6.956884 7.750332 6.646400 6.141782 7.645088 7.304699 8.448794 4.926030 7.425619 8.537019 7.475223 2.571535 3.090062 1.767481 0.000000 4.749301 6.865272 7.929544 5.457148 7.891900 5.366349 7.063593 7.441477 6.600041 9.057477 4.254874 2.857340 2.226078 1.102999 2.120952 8.918283 8.051715 5.560398 4.717389 8.262416 8.157662 6.643686 6.828976 7.652061 6.925822 8.455887 6.799679 8.977675 9.994418 9.285883 2.596146 3.245900 3.126619 2.598976 0.000000 6.352090 8.596715 9.565888 7.114694 9.640525 7.100194 9.088385 8.950151 8.345778 10.633759 5.952668 4.528224 3.548599 2.146717 1.095997 10.592737 9.441806 6.868008 6.512916 10.195935 10.182263 8.700995 8.976617 8.902328 8.424170 10.021836 8.520479 10.332251 11.593813 10.905916 4.677761 4.476268 3.782141 4.173701 2.464588 0.000000 5.357458 8.170528 8.875114 6.621732 8.817206 6.362092 8.863385 8.663336 7.479271 9.597672 5.138914 3.966084 2.824412 2.144987 1.097351 9.954984 8.621227 6.264506 6.294753 9.493570 9.954150 8.700592 8.689674 8.481325 8.355073 9.766245 7.535265 9.174432 10.602083 9.811125 4.548629 3.867745 2.504193 3.562805 3.110553 1.867973 0.000000 C14H22O 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 0 184.14919999999995 AuxInfo=1/0/N:15,10,7,8,14,13,12,9,3,4,5,6,11,2,1/E:(3,4)/CRV:1.3,5.3,8.3,12.3,13.3,15.1/rA:37O1CCCCC3CCC3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5s6;s5;s1s6;s11;s12;s13;s14;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9702728 0.2760493 0.2328949 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= 9045 NPrTT= 44932 LenC2= 8211 LenP2D= 26820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.04D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.639351721421 -620.686605921954 -0.047254200532 -620.904859232941 -0.218253310987 -618.327442521080 2.577416711861 -620.668923226568 -2.341480705488 -621.009940846611 -0.341017620043 -621.023430242215 -0.013489395604 -621.027399263912 -0.003969021697 -621.027832246047 -0.000432982135 -621.027836021591 -0.000003775544 -621.027927412004 -0.000091390413 -621.027927463816 -0.000000051812 -621.027927589403 -0.000000125586 -621.027927712778 -0.000000123376 -621.027927730731 -0.000000017953 -621.027927732733 -0.000000002002 -621.027927732824 -0.000000000091 -621.027927732820 0.000000000004 -621.027927733 18 6.176397761889e+02 -3.417083331650e+03 1.191152163333e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 402653184 MDV= 223620927 LenX= 223620927 LenY= 223582850 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616175. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 2.85D+02 1.11D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 8.91D+01 2.47D+00. 111 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 1.25D-01 3.71D-02. 111 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 3.20D-05 4.59D-04. 49 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 2.04D-09 5.21D-06. 3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 1.11D-13 3.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 496 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.797 -12.974 147.955 7.846 -2.135 117.029 305.461 -24.490 251.844 23.145 -11.395 206.536 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2101.500S 2017-06-19T22:29:52.000+02:00 -18.74316 -9.97965 -9.91758 -9.91282 -9.91188 -9.90881 -9.90425 -9.90256 -9.90205 -9.89397 -9.89290 -9.88941 -9.88692 -9.88553 -9.88376 -0.93750 -0.77706 -0.72689 -0.71756 -0.70263 -0.66640 -0.62061 -0.61572 -0.61455 -0.59274 -0.55178 -0.51185 -0.49268 -0.47474 -0.44864 -0.43617 -0.42223 -0.41500 -0.40082 -0.39890 -0.39427 -0.38010 -0.36914 -0.36227 -0.35186 -0.34808 -0.34064 -0.33606 -0.33013 -0.32557 -0.31649 -0.31513 -0.31140 -0.30371 -0.29518 -0.29209 -0.28032 -0.27361 -0.26620 -0.22224 -0.21936 -0.19285 -0.08562 -0.01862 0.02187 0.06551 0.08836 0.08949 0.10086 0.10874 0.10945 0.11384 0.12232 0.12587 0.13064 0.13424 0.13551 0.14094 0.14789 0.15771 0.16135 0.16459 0.16772 0.17410 0.17483 0.18063 0.18380 0.18655 0.19088 0.20339 0.20578 0.21482 0.22040 0.22489 0.23710 0.24054 0.24437 0.24929 0.26419 0.26706 0.27179 0.28196 0.28477 0.28826 0.29847 0.30448 0.30854 0.31489 0.32912 0.33380 0.33942 0.34543 0.35157 0.35956 0.36513 0.37136 0.38673 0.39623 0.39926 0.40459 0.40779 0.42501 0.43365 0.45014 0.45802 0.46632 0.46812 0.49372 0.50653 0.51383 0.52912 0.53239 0.54483 0.57251 0.57423 0.57903 0.59049 0.59444 0.60128 0.63477 0.64957 0.67797 0.68675 0.77207 0.80519 0.81206 0.83186 0.84421 0.84926 0.87247 0.88676 0.90561 0.93626 0.95524 0.96931 0.98230 0.99867 1.01884 1.02578 1.03937 1.05574 1.07177 1.08457 1.09940 1.10667 1.10980 1.11427 1.13953 1.15681 1.17170 1.18686 1.19727 1.20831 1.24252 1.26598 1.27605 1.29209 1.32095 1.34264 1.34950 1.42108 1.49564 1.51416 1.68036 22.37295 22.44557 22.52809 22.56839 22.59396 22.63142 22.64628 22.65049 22.65959 22.67432 22.69252 22.69968 22.71629 22.76459 41.55473 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 O 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 H H H H H H -0.222663 0.356053 -0.493771 -0.556663 -0.096768 0.311722 -0.761205 -0.761863 -0.349796 -0.723049 0.030237 -0.500723 -0.465386 -0.034183 -0.599277 0.210419 0.199406 0.221755 0.213393 0.229964 0.213038 0.208890 0.235306 0.212562 0.211758 0.216949 0.265498 0.219282 0.216760 0.219202 0.231186 0.247467 0.219909 0.233753 0.207118 0.213480 0.220241 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 O C C C C C C C C C C C C C C -0.222663 0.356053 -0.083946 -0.121516 0.133196 0.311722 -0.103971 -0.120594 -0.084299 -0.067805 0.030237 -0.022071 -0.011724 0.172935 -0.165555 0.00000 9.98149727e-01 1.04195503e+00 -1.70516192e-01 1.99797169e+02 -1.29738726e+01 1.47954947e+02 7.84581848e+00 -2.13494555e+00 1.17028545e+02 -14.5605 -4.0773 -0.4588 -0.0006 -0.0003 0.0001 23.8060 47.5990 58.9635 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6620 47.5368 58.9580 68.2815 94.8571 119.9881 122.2061 157.7312 201.9304 217.1541 224.1397 236.2823 239.3103 265.7336 304.9807 314.3948 332.4631 359.2514 370.3566 405.4662 427.7578 454.9630 488.8236 498.2942 538.4505 562.6199 632.3703 688.0070 771.1492 775.9697 837.8774 846.4461 885.1773 910.8157 912.0462 915.9312 931.9652 934.0265 940.6800 957.1624 973.8402 981.4039 1001.2559 1005.5222 1014.7432 1045.3294 1056.9011 1069.9975 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