Gaussian 09 GINC-KIMIK2068 CBGUSER 000219493 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.12779999999998 0 1 AuxInfo=1/0/N:12,13,7,8,9,10,11,5,6,3,4,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s4;s4;s4;s5;s6;s10;s11;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8554.inp" -scrdir="/scratch/" chk=000219493.chk nprocshared=4 mem=3GB #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 000219493 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 16 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 33 3 5 6 4 14 15 7 8 9 10 16 17 11 18 19 20 21 22 23 24 25 26 27 28 12 29 30 13 31 32 34 35 36 37 38 39 1.4512 0.9781 1.5424 1.553 1.5406 1.5561 1.1115 1.1063 1.5488 1.5344 1.5401 1.5335 1.105 1.1087 1.532 1.1053 1.1148 1.093 1.0945 1.0941 1.0983 1.0968 1.0916 1.0929 1.0997 1.0942 1.5264 1.1085 1.1112 1.5276 1.1084 1.1079 1.0961 1.0959 1.0963 1.0958 1.0957 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 2 1 1 1 3 3 5 2 2 2 4 4 14 3 3 3 7 7 8 2 2 2 10 10 16 2 2 2 11 11 18 4 4 4 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 5 5 5 12 12 29 6 6 6 13 13 31 10 10 10 34 34 35 11 11 11 37 37 38 1 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 33 3 5 6 5 6 6 4 14 15 14 15 15 7 8 9 8 9 9 10 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 34 35 36 35 36 36 37 38 39 38 39 39 110.8374 104.9012 107.8 106.6618 108.7748 115.3241 112.8072 119.6966 106.6057 108.2277 106.8961 108.3757 106.2895 107.0837 111.2912 111.5218 108.8902 108.077 109.8522 113.4322 109.8606 108.4185 109.9233 109.2757 105.6214 113.8978 109.6454 108.1898 110.1578 109.6683 104.8741 111.8017 110.9905 111.4958 107.3923 107.8834 107.0494 111.3504 111.1338 112.1166 105.3064 108.2295 108.4142 111.9089 111.0786 111.1689 107.6449 107.6181 107.2049 111.8154 110.0246 109.5191 109.6423 109.6671 106.0047 111.5874 109.8065 110.1297 109.6226 109.5343 106.0053 111.5911 111.2215 111.7322 107.3924 107.2913 107.3734 111.6732 111.1673 111.6438 107.4365 107.3155 107.3699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 D101 D102 33 33 33 1 1 1 5 5 5 6 6 6 1 1 1 3 3 3 6 6 6 1 1 1 3 3 3 5 5 5 2 2 2 14 14 14 15 15 15 3 3 3 8 8 8 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 7 7 7 8 8 8 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 5 6 4 14 15 4 14 15 4 14 15 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 7 8 9 7 8 9 7 8 9 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -159.9397 -44.1397 77.2633 -60.6676 60.6123 174.5894 -175.791 -54.5111 59.466 56.3438 177.6237 -68.3993 62.9271 -173.6076 -58.643 176.1559 -60.3789 54.5857 -54.5692 68.8961 -176.1393 -174.8062 -50.8616 62.9791 69.18 -166.8755 -53.0347 -56.6412 67.3033 -178.8559 166.6436 47.7438 -75.3128 45.508 -73.3918 163.5515 -68.684 172.4162 49.3595 58.4596 178.3468 -62.4039 178.901 -61.2118 58.0375 -61.8074 58.0798 177.3291 -64.7154 52.3477 173.8578 177.4716 -65.4653 56.0448 59.2927 176.3557 -62.1341 -55.2299 65.1119 -175.6 62.2153 -177.4429 -58.1548 -179.1036 -58.7619 60.5263 -168.9697 68.9397 -47.1992 67.5994 -54.4912 -170.6301 -47.8802 -169.9709 73.8903 -175.6765 -53.9163 62.4519 60.656 -177.5838 -61.2156 -54.2794 67.4808 -176.151 -59.1261 -179.0288 60.9972 63.1836 -56.7191 -176.6932 179.1887 59.286 -60.6881 -59.2114 -179.1887 60.9386 178.9222 58.9449 -60.9279 63.0033 -56.974 -176.8467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 234 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 39 39 39 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= 8515 NPrTT= 41392 LenC2= 8096 LenP2D= 26775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.56D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00231 0.00240 0.00285 0.00311 0.00365 0.00393 0.00407 0.00416 0.00497 0.00554 0.01321 0.02928 0.03317 0.03581 0.03609 0.03654 0.04088 0.04213 0.04598 0.04707 0.04724 0.04821 0.04836 0.05246 0.05312 0.05390 0.05414 0.05474 0.05485 0.05495 0.05516 0.05533 0.05548 0.05581 0.05781 0.06965 0.07332 0.08245 0.08268 0.08906 0.08956 0.10085 0.12078 0.12163 0.12507 0.12759 0.13276 0.14453 0.14783 0.15322 0.15831 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16025 0.16062 0.16078 0.16104 0.16352 0.17327 0.20731 0.21681 0.21895 0.21906 0.22852 0.25540 0.26868 0.27826 0.28153 0.28492 0.28809 0.29039 0.29219 0.29416 0.29695 0.30545 0.31149 0.32284 0.32461 0.32489 0.32735 0.32813 0.32821 0.32901 0.33081 0.33162 0.33251 0.33467 0.33937 0.34070 0.34106 0.34120 0.34139 0.34146 0.34160 0.34218 0.34343 0.34357 0.34416 0.34508 0.34576 0.35254 0.37973 0.51224 RFO step: Lambda=-3.32904405D-07. 1 2 3 0.00174900 0.00000234 0.00000000 0.00000175 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D100 D101 D102 2.82670 1.87443 2.94171 2.95272 2.93440 2.96538 2.09576 2.09822 2.94520 2.93146 2.93904 2.92158 2.09497 2.09496 2.92358 2.10082 2.08892 2.09267 2.09077 2.09031 2.08417 2.08579 2.09383 2.09272 2.08498 2.09173 2.91992 2.09371 2.09823 2.91852 2.09121 2.09372 2.09085 2.08898 2.09007 2.09126 2.08912 2.09109 1.88459 1.82293 1.89245 1.88472 1.87460 2.02887 1.95233 2.15480 1.82030 1.87606 1.86751 1.87318 1.85190 1.84705 1.97568 1.96264 1.88835 1.87179 1.91287 2.02812 1.90344 1.87187 1.89848 1.89506 1.85975 2.02703 1.88999 1.89394 1.88624 1.91691 1.84059 1.94210 1.93143 1.93593 1.88307 1.88497 1.88421 1.95362 1.93912 1.91544 1.86265 1.89293 1.89827 1.93800 1.96465 1.91865 1.88708 1.87833 1.87395 1.95328 1.92559 1.91987 1.90454 1.89481 1.86328 1.95646 1.91913 1.91519 1.90725 1.90518 1.85797 1.93565 1.94619 1.93579 1.88212 1.87801 1.88345 1.93922 1.94480 1.93716 1.88160 1.87738 1.88087 -3.12366 -1.12881 0.98980 -1.19764 0.93184 2.89292 3.07811 -1.07560 0.88549 0.87671 3.00619 -1.31591 1.09112 -3.03946 -1.03196 3.05177 -1.07881 0.92869 -0.98533 1.16727 -3.10842 -3.07417 -0.94928 1.04037 1.16864 -2.98966 -1.00001 -0.99314 1.13175 3.12140 2.86766 0.80236 -1.37733 0.75985 -1.30545 2.79805 -1.22165 2.99623 0.81655 0.98678 3.08025 -1.11209 3.10931 -1.08041 1.01043 -1.11182 0.98165 3.07250 -1.15100 0.92947 3.02948 3.09101 -1.11170 0.98831 1.05536 3.13583 -1.04734 -0.94258 1.17592 -3.01913 1.08079 -3.08389 -0.99576 3.12686 -1.03782 1.05031 -3.06667 1.09230 -0.95880 1.06133 -1.06287 -3.11398 -0.95593 -3.08013 1.15194 -3.05559 -0.93031 1.10769 1.10072 -3.05718 -1.01918 -0.89882 1.22647 -3.01872 -1.03655 -3.13438 1.04920 1.09971 -0.99812 -3.09773 3.12428 1.02645 -1.07315 -1.02725 -3.12591 1.06095 3.12386 1.02521 -1.07112 1.09839 -1.00027 -3.09660 -0.00021 0.00004 0.00005 0.00002 0.00003 0.00004 0.00001 -0.00003 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00004 -0.00004 -0.00004 0.00003 -0.00001 -0.00002 -0.00002 0.00005 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00003 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00004 0.00002 0.00002 -0.00002 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0.00072 0.00072 0.00063 0.00090 0.00095 0.00096 0.00117 0.00121 0.00122 0.00099 0.00104 0.00105 0.00070 0.00074 0.00075 0.00067 0.00071 0.00071 0.00087 0.00091 0.00091 0.00138 0.00144 0.00141 0.00126 0.00132 0.00129 0.00117 0.00123 0.00119 -0.00083 0.00007 0.00015 0.00023 0.00022 0.00008 0.00007 -0.00008 0.00001 0.00007 -0.00016 0.00011 -0.00001 -0.00006 0.00003 0.00006 0.00004 0.00003 0.00005 0.00003 -0.00007 0.00002 0.00006 -0.00004 0.00002 0.00003 -0.00018 -0.00001 0.00006 -0.00009 -0.00012 0.00005 0.00003 0.00001 0.00004 0.00004 -0.00001 0.00001 0.00005 0.00058 0.00009 0.00023 -0.00014 0.00007 -0.00073 -0.00016 0.00042 -0.00009 -0.00033 0.00048 -0.00038 -0.00022 -0.00057 0.00085 0.00015 -0.00031 0.00008 -0.00007 -0.00013 -0.00001 0.00032 -0.00025 0.00016 0.00004 -0.00039 0.00018 -0.00031 0.00040 0.00007 -0.00001 0.00015 0.00032 -0.00013 -0.00011 -0.00024 -0.00024 0.00001 0.00027 0.00014 0.00013 -0.00032 0.00018 0.00008 -0.00042 0.00031 -0.00018 0.00002 0.00026 -0.00017 -0.00024 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0.00214 0.00197 0.00203 0.00197 2.82587 1.87450 2.94186 2.95295 2.93462 2.96546 2.09583 2.09814 2.94521 2.93153 2.93888 2.92169 2.09496 2.09490 2.92361 2.10087 2.08896 2.09269 2.09082 2.09034 2.08410 2.08581 2.09389 2.09268 2.08500 2.09176 2.91974 2.09370 2.09829 2.91843 2.09109 2.09377 2.09087 2.08899 2.09011 2.09130 2.08911 2.09110 1.88464 1.82351 1.89254 1.88494 1.87445 2.02894 1.95160 2.15464 1.82072 1.87596 1.86717 1.87365 1.85152 1.84683 1.97510 1.96349 1.88850 1.87147 1.91295 2.02804 1.90330 1.87186 1.89880 1.89482 1.85992 2.02707 1.88960 1.89412 1.88593 1.91731 1.84066 1.94209 1.93158 1.93625 1.88294 1.88486 1.88397 1.95338 1.93914 1.91571 1.86279 1.89306 1.89795 1.93818 1.96473 1.91823 1.88740 1.87815 1.87396 1.95354 1.92542 1.91963 1.90452 1.89487 1.86338 1.95647 1.91904 1.91505 1.90739 1.90520 1.85804 1.93571 1.94617 1.93585 1.88210 1.87793 1.88345 1.93919 1.94473 1.93724 1.88160 1.87735 1.88091 -3.12838 -1.13337 0.98455 -1.19931 0.92999 2.89079 3.07614 -1.07775 0.88306 0.87578 3.00507 -1.31731 1.08938 -3.04094 -1.03332 3.05067 -1.07965 0.92796 -0.98697 1.16589 -3.10968 -3.07380 -0.94959 1.04002 1.16807 -2.99091 -1.00130 -0.99295 1.13126 3.12087 2.86935 0.80433 -1.37570 0.76138 -1.30364 2.79952 -1.21974 2.99842 0.81839 0.98889 3.08229 -1.11005 3.11070 -1.07909 1.01176 -1.11042 0.98297 3.07382 -1.15175 0.92875 3.02855 3.09078 -1.11191 0.98789 1.05538 3.13587 -1.04751 -0.94156 1.17754 -3.01773 1.08182 -3.08227 -0.99435 3.12793 -1.03616 1.05176 -3.06394 1.09501 -0.95599 1.06404 -1.06020 -3.11119 -0.95345 -3.07769 1.15451 -3.05463 -0.92922 1.10872 1.10241 -3.05537 -1.01742 -0.89725 1.22815 -3.01708 -1.03563 -3.13346 1.05009 1.10057 -0.99725 -3.09689 3.12529 1.02746 -1.07218 -1.02512 -3.12371 1.06308 3.12600 1.02741 -1.06899 1.10036 -0.99823 -3.09463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000023 0.007059 0.001749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.015313e-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 R38 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 33 3 5 6 4 14 15 7 8 9 10 16 17 11 18 19 20 21 22 23 24 25 26 27 28 12 29 30 13 31 32 34 35 36 37 38 39 1.4958 0.9919 1.5567 1.5625 1.5528 1.5692 1.109 1.1103 1.5585 1.5513 1.5553 1.546 1.1086 1.1086 1.5471 1.1117 1.1054 1.1074 1.1064 1.1061 1.1029 1.1038 1.108 1.1074 1.1033 1.1069 1.5452 1.1079 1.1103 1.5444 1.1066 1.1079 1.1064 1.1054 1.106 1.1066 1.1055 1.1066 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 2 1 1 1 3 3 5 2 2 2 4 4 14 3 3 3 7 7 8 2 2 2 10 10 16 2 2 2 11 11 18 4 4 4 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 5 5 5 12 12 29 6 6 6 13 13 31 10 10 10 34 34 35 11 11 11 37 37 38 1 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 33 3 5 6 5 6 6 4 14 15 14 15 15 7 8 9 8 9 9 10 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 34 35 36 35 36 36 37 38 39 38 39 39 107.9791 104.4465 108.4297 107.9863 107.4064 116.2455 111.86 123.4612 104.2957 107.4902 107.0002 107.3251 106.1062 105.8282 113.1979 112.451 108.1946 107.2455 109.5991 116.2025 109.0588 107.2501 108.7751 108.5791 106.556 116.1404 108.2886 108.5149 108.0735 109.8306 105.4581 111.2739 110.6626 110.9204 107.8922 108.0008 107.9573 111.9344 111.1034 109.7465 106.722 108.4569 108.7629 111.0391 112.5664 109.9305 108.1219 107.6205 107.3693 111.9149 110.3282 110.0004 109.1222 108.5646 106.758 112.0969 109.958 109.7321 109.2772 109.1589 106.4536 110.9049 111.5086 110.9125 107.8376 107.6021 107.9137 111.1091 111.4286 110.9912 107.8079 107.5657 107.766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D99 D100 D101 33 33 33 1 1 1 5 5 5 6 6 6 1 1 1 3 3 3 6 6 6 1 1 1 3 3 3 5 5 5 2 2 2 14 14 14 15 15 15 3 3 3 8 8 8 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 7 7 7 8 8 8 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 5 6 4 14 15 4 14 15 4 14 15 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 7 8 9 7 8 9 7 8 9 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -178.9728 -64.6761 56.7111 -68.6199 53.3904 165.7523 176.3626 -61.6271 50.7348 50.2317 172.242 -75.3961 62.5168 -174.1481 -59.127 174.8536 -61.8113 53.2098 -56.4555 66.8796 -178.0993 -176.1368 -54.39 59.6086 66.9582 -171.2949 -57.2964 -56.9025 64.8443 178.8429 164.3047 45.9716 -78.9152 43.5361 -74.797 160.3163 -69.9954 171.6715 46.7847 56.5384 176.4852 -63.7182 178.1503 -61.9029 57.8936 -63.7023 56.2445 176.041 -65.9476 53.2547 173.5765 177.1018 -63.6958 56.6259 60.4675 179.6699 -60.0083 -54.0061 67.3755 -172.9837 61.9247 -176.6938 -57.0529 179.1559 -59.4626 60.1783 -175.7075 62.5845 -54.9354 60.81 -60.8981 -178.4179 -54.7707 -176.4787 66.0014 -175.0726 -53.3027 63.4658 63.0667 -175.1635 -58.3949 -51.4985 70.2714 -172.96 -59.3898 -179.5867 60.1148 63.0088 -57.1881 -177.4866 179.0082 58.8113 -61.4872 -58.8573 -179.1012 60.7878 178.984 58.74 -61.3709 62.9329 -57.311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:12,13,7,8,9,10,11,5,6,3,4,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s4;s4;s4;s5;s6;s10;s11;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451203 0.000000 2.374049 1.542381 0.000000 3.025505 2.679254 1.556093 0.000000 2.428066 1.552951 2.516428 3.983301 0.000000 2.400307 1.540592 2.604827 3.242558 2.576795 0.000000 4.269285 3.943125 2.497237 1.548795 4.970427 4.702591 0.000000 2.682022 3.089020 2.551418 1.534390 4.501020 3.621035 2.508366 0.000000 3.951560 3.346473 2.559659 1.540136 4.702957 3.199906 2.500223 2.516230 0.000000 2.985413 2.580206 3.909468 5.243085 1.533535 3.049133 6.378681 5.494108 5.837576 0.000000 3.796803 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2.495114 1.558535 4.952936 4.780904 0.000000 2.965541 3.221585 2.605106 1.551260 4.675376 3.663833 2.518981 0.000000 4.244999 3.487717 2.597183 1.555274 4.745248 3.395229 2.507020 2.538476 0.000000 3.083661 2.639119 3.947612 5.359284 1.546035 3.124580 6.414693 5.762263 5.998287 0.000000 3.894368 2.630883 3.301998 3.967168 3.124626 1.547092 5.280520 4.722603 3.557988 3.679665 0.000000 4.451540 3.992429 5.062088 6.580331 2.561427 4.577557 7.441921 7.115292 7.251210 1.545154 4.852137 0.000000 5.025776 3.984230 4.665927 5.001639 4.579333 2.564437 6.374109 5.555713 4.236896 4.856690 1.544415 6.018815 0.000000 2.500557 2.122688 1.109026 2.170254 2.671263 3.520955 2.538340 2.938930 3.499838 4.093249 4.290768 5.026415 5.707342 0.000000 3.364078 2.166804 1.110330 2.175539 2.627749 2.993112 2.773057 3.528737 2.705952 4.131554 3.113034 5.048010 4.529497 1.773693 0.000000 3.437719 2.191287 2.747170 4.232494 1.108612 2.872709 5.060387 5.178753 4.696127 2.173139 2.834601 2.799486 4.322433 3.066889 2.390207 0.000000 2.679938 2.167440 2.645530 4.176010 1.108604 3.513680 4.814613 4.808227 5.166728 2.170576 4.143900 2.748016 5.633939 2.327955 2.821584 1.777202 0.000000 2.641200 2.174980 3.561682 4.302436 2.843126 1.111704 5.776623 4.402298 4.454211 2.798919 2.167150 4.285019 2.812489 4.283071 3.975696 3.302490 3.814850 0.000000 2.685267 2.173320 2.861178 2.977573 3.524131 1.105409 4.531680 3.031342 2.891347 4.132697 2.185347 5.625319 2.746203 3.790229 3.382774 3.860711 4.323606 1.764340 0.000000 4.919094 4.258447 2.707446 2.215347 4.975239 5.062993 1.107391 3.500451 2.788592 6.505107 5.274834 7.379936 6.424972 2.772847 2.529268 4.854702 4.821906 6.109890 4.984029 0.000000 5.167419 4.887247 3.481479 2.206820 5.982931 5.501823 1.106389 2.779834 2.716133 7.413668 5.973609 8.500701 6.890144 3.605626 3.757437 6.086184 5.895098 6.501426 5.067670 1.789761 0.000000 4.248183 4.156175 2.763518 2.209921 4.997895 5.220563 1.106146 2.750281 3.488006 6.419593 5.911700 7.363769 7.111282 2.347186 3.218822 5.258548 4.635416 6.113321 5.050119 1.790799 1.789494 0.000000 2.651351 3.012570 2.930464 2.213811 4.554972 3.081366 3.502345 1.102894 2.809014 5.413532 4.281082 6.872770 4.934837 3.450409 3.867664 5.126635 4.886514 3.656206 2.282847 4.382963 3.787077 3.790076 0.000000 2.715127 3.359200 2.819934 2.204006 4.645496 4.141867 2.798583 1.103752 3.511002 5.677722 5.353464 6.948904 6.324849 2.740432 3.856821 5.305621 4.560104 4.745169 3.690995 3.808217 3.186158 2.572835 1.770638 0.000000 4.049877 4.294391 3.553572 2.189865 5.754671 4.586169 2.720283 1.108005 2.774165 6.858721 5.521829 8.216235 6.187397 3.871538 4.349944 6.193431 5.876897 5.336967 3.811181 3.758314 2.517105 3.036052 1.793824 1.797966 0.000000 4.836290 3.804066 2.814779 2.209506 4.779870 3.745748 2.769020 3.513016 1.107420 6.100674 3.490352 7.201889 4.233166 3.709520 2.463098 4.478577 5.202345 4.847519 3.510059 2.591049 3.075081 3.805889 3.833937 4.377438 3.790203 0.000000 4.088359 3.325300 2.941143 2.225583 4.650533 2.762658 3.498394 2.811723 1.103324 5.693536 2.905568 7.039676 3.323057 3.971919 3.124447 4.641854 5.272492 3.736996 2.099618 3.824403 3.737388 4.380629 2.632109 3.831837 3.144426 1.789913 0.000000 5.068486 4.499306 3.548549 2.194942 5.812029 4.374225 2.710708 2.779013 1.106898 7.059385 4.560289 8.334678 5.030108 4.315794 3.710187 5.793463 6.175353 5.380901 3.701679 3.102806 2.448404 3.722171 3.153707 3.797307 2.553896 1.787101 1.780931 0.000000 3.530494 2.927869 4.340758 5.622231 2.192691 2.822884 6.832045 6.020999 5.997072 1.107945 3.146919 2.176385 4.079176 4.732200 4.454767 2.520738 3.095214 2.284542 3.854005 6.919582 7.766869 6.991435 5.520432 6.109157 7.076217 6.086918 5.513227 7.055883 0.000000 2.732404 2.866247 4.248888 5.539391 2.190282 3.416539 6.624048 5.648878 6.330194 1.110338 4.329605 2.170894 5.407939 4.271868 4.687089 3.096791 2.548517 2.908637 4.252319 6.879893 7.584694 6.511161 5.230661 5.420416 6.743567 6.607287 6.003749 7.327200 1.780391 0.000000 4.228664 2.845832 2.954362 3.467083 3.397131 2.187889 4.598067 4.512052 2.873694 4.310986 1.106623 5.381209 2.176763 3.989453 2.502025 2.914504 4.252934 3.088886 2.592714 4.444018 5.257062 5.342328 4.302375 5.219377 5.218463 2.546650 2.462632 3.881520 3.979137 5.016357 0.000000 4.229316 2.918812 3.736093 4.711725 2.818217 2.185975 5.911438 5.542957 4.478019 3.137051 1.107950 4.066371 2.176217 4.569398 3.400550 2.322465 3.870228 2.486833 3.097395 5.786513 6.714887 6.445010 5.149347 6.037926 6.424241 4.269682 3.951094 5.526245 2.533718 3.983946 1.773899 0.000000 0.991903 2.034041 3.286982 4.113312 2.676305 2.597507 5.330094 3.789318 5.005890 2.736802 4.048458 4.139892 5.037476 3.415996 4.132319 3.697353 3.015882 2.335379 2.922808 5.877259 6.128174 5.237234 3.263106 3.556590 4.833567 5.590234 4.677348 5.842484 3.081410 2.132608 4.611617 4.268164 0.000000 5.077138 4.314989 5.214283 6.746835 2.819746 4.796838 7.542684 7.491731 7.262681 2.198116 4.723449 1.106428 5.881175 5.269397 4.960968 2.603367 3.089625 4.650404 5.890671 7.325982 8.604827 7.565384 7.304251 7.435992 8.566410 7.047982 7.082125 8.365299 2.546629 3.100264 5.139884 3.792178 4.892094 0.000000 5.136718 4.830823 6.034631 7.511232 3.528930 5.225353 8.451740 7.930077 8.144097 2.204994 5.510099 1.105440 6.494825 6.027766 6.075948 3.809568 3.774538 4.723683 6.252514 8.437648 9.493342 8.367862 7.582106 7.750788 9.033304 8.140355 7.834367 9.222625 2.517651 2.520446 6.173659 4.692792 4.641446 1.787595 0.000000 4.555285 4.275422 5.145113 6.683005 2.825430 5.166815 7.363332 7.196589 7.544836 2.197904 5.583330 1.106018 6.868609 4.869056 5.181482 3.177036 2.554538 4.980676 6.155762 7.300136 8.448281 7.132578 7.085286 6.881592 8.294297 7.509600 7.472386 8.599664 3.102816 2.529222 5.984445 4.885244 4.349818 1.785380 1.788128 0.000000 5.149857 4.311206 5.277751 5.712157 4.806045 2.822280 7.163987 6.062764 5.111556 4.737296 2.200217 5.893703 1.106649 6.249919 5.273150 4.697759 5.899987 2.617300 3.061365 7.298914 7.711204 7.811300 5.298774 6.741865 6.744202 5.230059 4.141220 5.899316 3.811607 5.175397 3.105114 2.549156 4.946689 5.860668 6.192641 6.822216 0.000000 5.991422 4.821244 5.362061 5.713814 5.222458 3.530737 6.961179 6.439453 4.799240 5.507998 2.203388 6.485903 1.105512 6.404500 5.020175 4.755267 6.265421 3.813682 3.781969 6.860434 7.458052 7.764047 5.909419 7.242466 7.024243 4.567014 3.987103 5.550217 4.700141 6.193000 2.527344 2.517138 6.033164 6.170572 6.952239 7.372151 1.787494 0.000000 5.163253 4.270213 4.758065 4.738890 5.172139 2.835677 6.122539 5.145400 3.780894 5.594031 2.198654 6.873889 1.106555 5.841916 4.739314 5.016656 6.162572 3.212701 2.564978 6.281033 6.478048 6.929388 4.493025 6.029602 5.614377 3.938992 2.755383 4.391055 4.903538 6.020169 2.538239 3.103765 5.263103 6.813271 7.387211 7.654432 1.785577 1.786941 0.000000 0.9016865 0.4780001 0.3749904 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= 178 178 178 179 179 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 8515 NPrTT= 41392 LenC2= 8060 LenP2D= 26560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.72D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 179 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -546.868005053327 -546.998082400257 -0.130077346929 -547.313767275316 -0.315684875059 -547.317866115240 -0.004098839924 -547.322284732579 -0.004418617339 -547.322374274631 -0.000089542053 -547.322378933333 -0.000004658702 -547.322686059105 -0.000307125772 -547.322686608885 -0.000000549780 -547.322686607805 0.000000001080 -547.322686679516 -0.000000071711 -547.322686680995 -0.000000001480 -547.322686681218 -0.000000000222 -547.322686681240 -0.000000000023 -547.322686681 14 5.448451574395e+02 -3.112747167843e+03 1.100053835902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853867. IVT= 120184 IEndB= 120184 NGot= 402653184 MDV= 263863470 LenX= 263863470 LenY= 263829905 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.63101773e-01 -2.60845116e-01 2.74693901e-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 8 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 1 1 1 1 0.008050853 0.018272180 -0.015080824 -0.003394710 0.000288865 0.005028048 0.001882290 0.002496442 0.004164472 0.002027469 0.001021081 0.003389473 0.002731253 -0.001775571 0.003964108 0.005231311 -0.002424210 0.000441346 -0.001027300 -0.001247488 -0.002623135 -0.002819661 0.000311472 -0.006744977 -0.000727188 -0.003312330 -0.004303863 0.000559481 -0.004283208 0.000343406 0.000242812 -0.000562772 0.002628461 -0.005253680 0.000850738 -0.002177177 -0.000441459 -0.004117504 0.003163078 -0.001892017 -0.001746339 -0.000918307 0.000110896 -0.000637434 0.002162755 -0.000998316 -0.001527186 0.001199746 0.001142055 0.000371956 -0.002011585 -0.003736951 0.000226241 0.000372691 -0.010667246 0.001949961 0.001143567 -0.001361988 -0.002892236 0.008968921 0.007121654 -0.002117660 -0.003178891 -0.002887051 0.007726216 -0.000727584 0.000867953 -0.001101018 -0.001463172 -0.000506161 0.004564376 0.000166603 0.011577304 -0.001344630 -0.000260411 -0.000530130 -0.002510683 0.009071837 0.004621901 -0.002161803 0.000881497 0.008001439 0.000453424 -0.002352816 -0.000027938 0.000762778 -0.000398991 -0.003775202 0.000712287 -0.000398005 -0.000216911 -0.000661855 -0.000749136 -0.000304041 -0.000520461 -0.000290654 -0.009810963 -0.001599349 -0.003768412 0.000195916 -0.002584181 0.006037094 -0.005936319 -0.001114371 -0.002882594 0.001770939 0.006160393 -0.000073524 -0.005010601 -0.000444241 -0.004966425 -0.001002856 -0.004977034 0.004759711 0.006193163 -0.000504846 -0.002516333 0.018272180 0.004211736 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -547.333734337701 -547.333766061098 -0.000031723397 -547.333941953206 -0.000175892108 -547.333940805917 0.000001147289 -547.333942668222 -0.000001862305 -547.333942664757 0.000000003465 -547.333942674919 -0.000000010163 -547.333942675027 -0.000000000108 -547.333942675038 -0.000000000011 -547.333942675029 0.000000000010 -547.333942675 10 5.442491343831e+02 -3.083147459792e+03 1.085604277384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853867. IVT= 120184 IEndB= 120184 NGot= 402653184 MDV= 263863470 LenX= 263863470 LenY= 263829905 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= 16653 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 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 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 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 38 H 1S 2S 39 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 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 H 1S|2S|15 H 1S|2S|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|38 H 1S|2S|39 H 1S|2S 1.13238 0.85939 0.94298 0.94637 1.15700 1.22679 1.04396 0.37889 0.48367 0.30104 1.17456 0.81381 0.74031 0.53128 0.89776 0.82972 0.74493 0.02934 -0.03383 -0.08606 1.17432 0.81405 0.72271 0.66591 0.85449 0.91326 0.88366 0.03376 0.20204 0.18455 1.17442 0.81401 0.72610 0.48947 0.84169 0.84490 0.85880 0.03819 -0.03755 -0.04381 1.17431 0.81413 0.72268 0.64392 0.85586 0.91758 0.88435 0.03863 0.20727 0.15901 1.17430 0.81412 0.72074 0.67570 0.92256 0.86031 0.87782 0.19001 0.07441 0.18971 1.17430 0.81422 0.72564 0.70777 0.89599 0.89682 0.89871 0.20869 0.20532 0.20271 1.17427 0.81425 0.72533 0.70171 0.91158 0.92304 0.86537 0.17847 0.25867 0.14358 1.17428 0.81423 0.72471 0.70867 0.91201 0.87561 0.90924 0.22801 0.15222 0.22856 1.17429 0.81424 0.72138 0.61977 0.85730 0.91081 0.88568 0.06869 0.18591 0.15446 1.17429 0.81427 0.72302 0.62277 0.92248 0.85345 0.88129 0.19696 0.04059 0.15554 1.17426 0.81434 0.72442 0.69289 0.88764 0.91198 0.89913 0.17443 0.22145 0.19547 1.17426 0.81434 0.72385 0.69545 0.91675 0.87211 0.91045 0.23227 0.14315 0.21563 0.51161 0.27997 0.51298 0.30191 0.51365 0.29258 0.51162 0.28179 0.51424 0.29856 0.51459 0.27204 0.51183 0.28142 0.51145 0.27867 0.51162 0.27275 0.51284 0.27166 0.51022 0.26399 0.51183 0.30335 0.51203 0.28911 0.51578 0.26221 0.51115 0.28016 0.51594 0.27181 0.51507 0.29976 0.51621 0.25846 0.51599 0.27638 0.49166 0.19033 0.51066 0.27890 0.51128 0.27129 0.51061 0.27439 0.51069 0.28061 0.51110 0.27112 0.51058 0.27744 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 O 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 H H H H -0.472481 0.358180 -0.448756 0.293788 -0.417732 -0.499674 -0.730159 -0.696253 -0.727546 -0.392532 -0.384672 -0.696015 -0.698262 0.208416 0.185108 0.193765 0.206589 0.187204 0.213369 0.206754 0.209880 0.215629 0.215501 0.225789 0.184827 0.198862 0.222020 0.208694 0.212249 0.185171 0.225325 0.207622 0.318009 0.210443 0.217425 0.215001 0.208702 0.217782 0.211979 0.00000 -5.87374779e-01 -4.37735160e-01 2.35853739e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4930 -1.1126 0.5995 1.9561 -83.4619 -87.9371 -85.4440 -0.7587 2.5983 1.4944 2.1525 -2.3228 0.1704 -0.7587 2.5983 1.4944 -5.0400 13.5875 -0.2721 -3.1796 3.9004 -6.4180 -9.3003 0.3178 4.1715 2.5734 -2771.4646 -1358.9277 -477.9853 -31.6520 37.6070 -25.2715 -4.1352 51.7949 -10.9799 -698.3264 -550.0740 -311.7420 -7.9308 6.9912 -15.8088 0 -547.3339427 2.444E-9 4.594E-5 1.6003075,-1.7269599,0.1266524,-0.5640847,1.9317766,1.1110846 C01 [X(C12H26O1)] -0.5873748 -0.4377352 0.2358537 @ -0.000076617 -0.000080194 0.000204540 0.000159556 0.000191652 -0.000248776 -0.000017326 0.000011812 0.000049175 -0.000028385 -0.000129807 0.000023360 -0.000032285 -0.000046492 0.000027004 0.000002381 -0.000064491 0.000035087 -0.000022817 -0.000044019 -0.000011322 -0.000028281 -0.000023733 -0.000053205 -0.000009758 0.000015803 0.000023089 -0.000051090 0.000021280 0.000028492 0.000009071 -0.000019598 0.000032519 0.000018732 -0.000004972 -0.000037484 0.000005502 0.000008578 -0.000006854 0.000042108 0.000010609 0.000033645 -0.000035963 0.000037395 -0.000016824 0.000016990 -0.000012095 -0.000006042 -0.000005211 -0.000007228 -0.000011335 -0.000029548 0.000010809 0.000008920 -0.000009360 0.000014648 -0.000025826 0.000007203 -0.000009761 0.000010481 0.000007472 0.000011540 0.000013118 0.000021709 0.000001153 0.000026212 0.000021851 0.000023474 0.000041601 0.000028232 -0.000001010 0.000008715 0.000014667 0.000025632 -0.000001754 0.000018998 -0.000004633 -0.000017879 0.000012144 0.000004888 -0.000015347 0.000002042 0.000013711 0.000010238 0.000002958 0.000012123 0.000004162 0.000015695 0.000018040 -0.000021410 -0.000024911 -0.000000183 -0.000038060 -0.000016579 0.000006899 -0.000002390 -0.000005315 -0.000025442 -0.000034777 0.000000369 0.000010747 0.000001691 0.000010172 0.000001662 0.000000977 -0.000000871 0.000006044 0.000005056 0.000000936 0.000008662 -0.000018352 -0.000016386 0.000009302 -0.000016927 -0.000008082 -0.000002804 -0.000003517 160.12779999999998 AuxInfo=1/0/N:12,13,7,8,9,10,11,5,6,3,4,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s4;s4;s4;s5;s6;s10;s11;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000219493 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:12,13,7,8,9,10,11,5,6,3,4,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s4;s4;s4;s5;s6;s10;s11;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30662.inp" -scrdir="/scratch/" chk=000219493-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 000219493 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 16 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000259 0.000064 0.088398 0.022442 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.187529e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 905.9600972701 182 416 182 53 53 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 39 39 39 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 0 160.12779999999998 AuxInfo=1/0/N:12,13,7,8,9,10,11,5,6,3,4,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s4;s4;s4;s5;s6;s10;s11;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.495826 0.000000 2.413004 1.556687 0.000000 3.200296 2.753079 1.569211 0.000000 2.481277 1.562513 2.513956 4.022543 0.000000 2.466416 1.552815 2.640531 3.314243 2.580600 0.000000 4.350827 3.977654 2.495114 1.558536 4.952937 4.780905 0.000000 2.965541 3.221586 2.605106 1.551260 4.675377 3.663832 2.518982 0.000000 4.244999 3.487716 2.597183 1.555274 4.745248 3.395229 2.507020 2.538476 0.000000 3.083661 2.639119 3.947612 5.359284 1.546036 3.124580 6.414694 5.762263 5.998287 0.000000 3.894369 2.630883 3.301997 3.967168 3.124626 1.547093 5.280520 4.722603 3.557987 3.679665 0.000000 4.451540 3.992429 5.062088 6.580331 2.561427 4.577557 7.441921 7.115292 7.251210 1.545154 4.852137 0.000000 5.025777 3.984229 4.665927 5.001639 4.579333 2.564437 6.374109 5.555713 4.236897 4.856690 1.544414 6.018814 0.000000 2.500557 2.122688 1.109027 2.170254 2.671263 3.520955 2.538340 2.938931 3.499837 4.093250 4.290769 5.026415 5.707342 0.000000 3.364078 2.166804 1.110329 2.175539 2.627749 2.993112 2.773057 3.528737 2.705952 4.131554 3.113035 5.048010 4.529497 1.773693 0.000000 3.437719 2.191287 2.747170 4.232493 1.108611 2.872709 5.060387 5.178752 4.696126 2.173139 2.834601 2.799486 4.322433 3.066888 2.390207 0.000000 2.679938 2.167440 2.645531 4.176010 1.108604 3.513679 4.814614 4.808228 5.166728 2.170576 4.143900 2.748016 5.633939 2.327955 2.821584 1.777202 0.000000 2.641200 2.174980 3.561682 4.302436 2.843126 1.111704 5.776624 4.402298 4.454211 2.798919 2.167150 4.285018 2.812489 4.283072 3.975697 3.302489 3.814850 0.000000 2.685267 2.173319 2.861178 2.977573 3.524131 1.105409 4.531680 3.031341 2.891347 4.132697 2.185347 5.625319 2.746203 3.790229 3.382773 3.860711 4.323605 1.764340 0.000000 4.919094 4.258448 2.707445 2.215347 4.975239 5.062992 1.107391 3.500451 2.788592 6.505107 5.274834 7.379936 6.424972 2.772847 2.529268 4.854701 4.821906 6.109890 4.984029 0.000000 5.167418 4.887247 3.481479 2.206819 5.982931 5.501823 1.106389 2.779834 2.716132 7.413668 5.973608 8.500701 6.890144 3.605626 3.757436 6.086183 5.895098 6.501426 5.067669 1.789760 0.000000 4.248183 4.156176 2.763518 2.209920 4.997895 5.220563 1.106146 2.750281 3.488006 6.419593 5.911699 7.363769 7.111282 2.347186 3.218821 5.258547 4.635417 6.113321 5.050119 1.790799 1.789494 0.000000 2.651351 3.012570 2.930464 2.213811 4.554972 3.081365 3.502345 1.102893 2.809013 5.413532 4.281082 6.872770 4.934837 3.450409 3.867664 5.126634 4.886514 3.656206 2.282847 4.382963 3.787077 3.790075 0.000000 2.715127 3.359199 2.819934 2.204006 4.645496 4.141867 2.798583 1.103752 3.511002 5.677722 5.353464 6.948904 6.324849 2.740432 3.856820 5.305620 4.560104 4.745169 3.690995 3.808216 3.186158 2.572835 1.770638 0.000000 4.049877 4.294392 3.553572 2.189866 5.754671 4.586169 2.720284 1.108005 2.774166 6.858721 5.521830 8.216235 6.187398 3.871538 4.349944 6.193430 5.876897 5.336967 3.811182 3.758314 2.517106 3.036052 1.793825 1.797966 0.000000 4.836289 3.804066 2.814778 2.209506 4.779870 3.745748 2.769020 3.513016 1.107420 6.100674 3.490351 7.201889 4.233166 3.709520 2.463098 4.478577 5.202345 4.847519 3.510058 2.591049 3.075081 3.805889 3.833937 4.377437 3.790203 0.000000 4.088359 3.325300 2.941143 2.225584 4.650533 2.762658 3.498395 2.811724 1.103324 5.693537 2.905568 7.039676 3.323057 3.971920 3.124448 4.641854 5.272493 3.736997 2.099619 3.824403 3.737388 4.380629 2.632110 3.831838 3.144427 1.789912 0.000000 5.068487 4.499306 3.548549 2.194942 5.812030 4.374225 2.710708 2.779013 1.106898 7.059386 4.560289 8.334679 5.030108 4.315794 3.710188 5.793463 6.175354 5.380901 3.701679 3.102805 2.448403 3.722171 3.153707 3.797307 2.553898 1.787101 1.780931 0.000000 3.530494 2.927868 4.340758 5.622231 2.192691 2.822884 6.832046 6.020999 5.997072 1.107944 3.146920 2.176385 4.079176 4.732201 4.454767 2.520738 3.095214 2.284542 3.854004 6.919583 7.766869 6.991435 5.520431 6.109157 7.076217 6.086918 5.513227 7.055884 0.000000 2.732404 2.866247 4.248889 5.539391 2.190282 3.416538 6.624048 5.648878 6.330193 1.110338 4.329605 2.170894 5.407939 4.271868 4.687089 3.096791 2.548517 2.908636 4.252318 6.879893 7.584694 6.511161 5.230661 5.420416 6.743567 6.607287 6.003749 7.327201 1.780391 0.000000 4.228664 2.845832 2.954361 3.467082 3.397131 2.187889 4.598067 4.512051 2.873693 4.310987 1.106623 5.381209 2.176764 3.989452 2.502024 2.914504 4.252934 3.088887 2.592713 4.444017 5.257061 5.342327 4.302375 5.219377 5.218463 2.546649 2.462632 3.881519 3.979138 5.016357 0.000000 4.229316 2.918812 3.736093 4.711725 2.818218 2.185976 5.911439 5.542957 4.478019 3.137051 1.107950 4.066371 2.176217 4.569399 3.400551 2.322465 3.870229 2.486833 3.097395 5.786513 6.714886 6.445011 5.149347 6.037926 6.424242 4.269682 3.951094 5.526246 2.533718 3.983946 1.773899 0.000000 0.991903 2.034041 3.286983 4.113312 2.676305 2.597507 5.330095 3.789318 5.005889 2.736803 4.048459 4.139893 5.037476 3.415997 4.132319 3.697353 3.015882 2.335379 2.922808 5.877259 6.128174 5.237234 3.263105 3.556589 4.833566 5.590234 4.677349 5.842485 3.081411 2.132609 4.611618 4.268165 0.000000 5.077138 4.314989 5.214283 6.746835 2.819745 4.796838 7.542685 7.491732 7.262681 2.198116 4.723449 1.106427 5.881175 5.269397 4.960969 2.603368 3.089625 4.650404 5.890671 7.325983 8.604827 7.565384 7.304251 7.435992 8.566410 7.047982 7.082125 8.365299 2.546629 3.100264 5.139884 3.792179 4.892095 0.000000 5.136718 4.830822 6.034630 7.511232 3.528929 5.225352 8.451741 7.930076 8.144096 2.204993 5.510099 1.105440 6.494825 6.027766 6.075948 3.809568 3.774537 4.723682 6.252514 8.437648 9.493342 8.367862 7.582106 7.750787 9.033304 8.140355 7.834367 9.222625 2.517651 2.520445 6.173659 4.692792 4.641446 1.787595 0.000000 4.555285 4.275422 5.145113 6.683005 2.825430 5.166814 7.363333 7.196590 7.544835 2.197904 5.583330 1.106018 6.868609 4.869056 5.181482 3.177036 2.554538 4.980676 6.155762 7.300136 8.448281 7.132578 7.085285 6.881592 8.294298 7.509599 7.472386 8.599665 3.102817 2.529222 5.984445 4.885244 4.349819 1.785379 1.788128 0.000000 5.149857 4.311205 5.277751 5.712156 4.806045 2.822280 7.163987 6.062763 5.111555 4.737296 2.200217 5.893703 1.106649 6.249919 5.273150 4.697759 5.899987 2.617300 3.061364 7.298913 7.711203 7.811299 5.298773 6.741864 6.744201 5.230058 4.141219 5.899315 3.811608 5.175396 3.105115 2.549156 4.946689 5.860668 6.192641 6.822216 0.000000 5.991422 4.821243 5.362060 5.713813 5.222458 3.530736 6.961179 6.439452 4.799239 5.507998 2.203388 6.485902 1.105512 6.404500 5.020175 4.755267 6.265421 3.813682 3.781968 6.860433 7.458051 7.764046 5.909418 7.242466 7.024243 4.567014 3.987102 5.550216 4.700141 6.192999 2.527344 2.517138 6.033164 6.170572 6.952239 7.372150 1.787494 0.000000 5.163253 4.270213 4.758066 4.738891 5.172140 2.835678 6.122540 5.145400 3.780894 5.594031 2.198654 6.873890 1.106555 5.841917 4.739315 5.016656 6.162573 3.212701 2.564978 6.281033 6.478048 6.929389 4.493025 6.029602 5.614378 3.938992 2.755383 4.391056 4.903539 6.020169 2.538239 3.103765 5.263103 6.813272 7.387211 7.654432 1.785576 1.786941 0.000000 C12H26O 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 0 160.12779999999998 AuxInfo=1/0/N:12,13,7,8,9,10,11,5,6,3,4,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s4;s4;s4;s5;s6;s10;s11;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9016865 0.4780000 0.3749904 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= 8515 NPrTT= 41392 LenC2= 8060 LenP2D= 26560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.72D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 179 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -546.898137538194 -547.019701712890 -0.121564174696 -547.323235413655 -0.303533700765 -547.328437594897 -0.005202181242 -547.333584036900 -0.005146442003 -547.333675340115 -0.000091303215 -547.333680161770 -0.000004821655 -547.333980955540 -0.000300793770 -547.333981298297 -0.000000342757 -547.333981316752 -0.000000018455 -547.333981373003 -0.000000056251 -547.333981374733 -0.000000001730 -547.333981374885 -0.000000000152 -547.333981374892 -0.000000000007 -547.333981375 14 5.442489149468e+02 -3.083147133041e+03 1.085604139449e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854179. IVT= 120496 IEndB= 120496 NGot= 939524096 MDV= 800734070 LenX= 800734070 LenY= 800700505 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= 16653 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141744852. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 6.84D-15 1.00D-09 XBig12= 1.15D+02 1.55D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 6.84D-15 1.00D-09 XBig12= 8.96D+00 3.14D-01. 117 vectors produced by pass 2 Test12= 6.84D-15 1.00D-09 XBig12= 1.52D-02 1.18D-02. 117 vectors produced by pass 3 Test12= 6.84D-15 1.00D-09 XBig12= 2.02D-06 1.06D-04. 39 vectors produced by pass 4 Test12= 6.84D-15 1.00D-09 XBig12= 6.64D-11 6.18D-07. 3 vectors produced by pass 5 Test12= 6.84D-15 1.00D-09 XBig12= 2.51D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 510 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.447 -0.568 132.311 -1.115 -0.473 118.656 212.511 -2.277 203.237 -1.769 -4.650 205.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2362.800S 2017-11-28T01:09:17.000+01:00 -18.74350 -9.94880 -9.90280 -9.89575 -9.89154 -9.88766 -9.88618 -9.88428 -9.88249 -9.88094 -9.87146 -9.87047 -9.85929 -0.91098 -0.73813 -0.71892 -0.70117 -0.66455 -0.61242 -0.60272 -0.59998 -0.59599 -0.53990 -0.53131 -0.49370 -0.45903 -0.43906 -0.41862 -0.41243 -0.39428 -0.38340 -0.37794 -0.37189 -0.36196 -0.35806 -0.33828 -0.33287 -0.32965 -0.32430 -0.31983 -0.31441 -0.30394 -0.30281 -0.30018 -0.29705 -0.28550 -0.28248 -0.27753 -0.26921 -0.26351 -0.26016 -0.24481 -0.20432 0.04500 0.06851 0.08213 0.08605 0.09692 0.10111 0.11706 0.12152 0.12419 0.12743 0.13353 0.13992 0.13995 0.14731 0.14923 0.15742 0.16098 0.16862 0.17236 0.17532 0.17847 0.18077 0.18335 0.18507 0.19350 0.20337 0.20993 0.21382 0.21687 0.22545 0.22917 0.23324 0.24129 0.24366 0.24769 0.25206 0.26245 0.27600 0.27993 0.28328 0.29112 0.29733 0.30022 0.31441 0.32084 0.33335 0.34116 0.34367 0.35245 0.36601 0.36863 0.37938 0.39878 0.40208 0.40968 0.41659 0.42483 0.43214 0.43328 0.46245 0.47118 0.48123 0.49938 0.51072 0.53013 0.54292 0.56070 0.57835 0.58552 0.61070 0.63580 0.68337 0.68752 0.75052 0.76033 0.81959 0.85391 0.87172 0.89086 0.90013 0.92793 0.94048 0.95706 0.97132 0.98427 0.98976 1.01188 1.02776 1.03634 1.04611 1.06613 1.07218 1.08029 1.08428 1.08886 1.10681 1.11861 1.14121 1.15348 1.16257 1.17641 1.18926 1.19307 1.21014 1.23944 1.24622 1.25565 1.26950 1.30478 1.31621 1.35838 1.39420 1.45429 1.47032 1.52062 1.77167 22.47838 22.54184 22.56891 22.60091 22.65083 22.65312 22.66225 22.66447 22.68377 22.69338 22.70466 22.72596 41.56810 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 O 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 H H H H -0.472446 0.358277 -0.448801 0.293746 -0.417878 -0.499759 -0.730095 -0.696362 -0.727563 -0.392525 -0.384646 -0.695962 -0.698258 0.208441 0.185116 0.193784 0.206614 0.187206 0.213365 0.206747 0.209870 0.215626 0.215540 0.225838 0.184849 0.198876 0.222036 0.208693 0.212254 0.185169 0.225324 0.207622 0.318002 0.210430 0.217413 0.214990 0.208705 0.217784 0.211978 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.154444 0.358277 -0.055244 0.293746 -0.017481 -0.099188 -0.097852 -0.070135 -0.097958 0.004898 0.048299 -0.053128 -0.059790 0.00000 -6.06870062e-01 4.20168617e-01 -2.17474977e-01 1.52446679e+02 -5.68257069e-01 1.32311163e+02 -1.11504034e+00 -4.73414064e-01 1.18655618e+02 -9.3171 0.0005 0.0006 0.0007 10.0340 13.8211 53.9643 59.3164 68.1683 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.8535 59.0897 68.1544 83.1813 103.5960 127.4602 158.2456 176.1222 209.8199 216.4183 225.7868 229.9437 256.4661 267.1430 277.5005 287.3264 293.2773 301.6000 318.0374 333.0122 350.3915 379.6114 402.6576 437.6377 463.8765 486.5533 612.1051 729.9698 734.1340 745.8736 771.2348 827.5605 837.6834 866.9846 887.2712 904.6067 918.0909 927.6393 936.2131 940.4024 970.8796 995.0110 1019.0273 1038.3510 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