Gaussian 09 GINC-KIMIK2025 CBGUSER 000199011 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:12,20,19,15,17,11,8,9,7,14,6,5,13,10,18,16,4,1,3,2/CRV:4.3,5.3,10.3,13.3,14.3,15.3,16.3,18.1/rA:43O1OONCCCCCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s7;s4;s1s5s8;s9;s5;s11;s13;s13;s2s14;s15;s3s16s17;s2;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22497.inp" -scrdir="/scratch/" chk=000199011.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000199011 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 19 19 19 20 20 20 10 16 19 18 20 6 7 9 6 10 12 21 22 23 8 24 25 10 26 27 11 28 29 13 30 31 32 33 34 14 15 16 35 17 36 18 18 37 38 39 40 41 42 43 1.2094 1.3865 1.4543 1.3926 1.455 1.4984 1.5 1.4992 1.5428 1.5271 1.5253 1.1233 1.1124 1.1113 1.5333 1.1121 1.1127 1.5154 1.1085 1.1117 1.5413 1.111 1.113 1.5028 1.1091 1.1114 1.0944 1.1003 1.097 1.4021 1.4044 1.3999 1.0885 1.396 1.0889 1.4126 1.3992 1.0896 1.095 1.0965 1.0933 1.0955 1.0932 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 16 18 6 6 7 6 6 6 10 10 12 4 4 4 5 5 22 4 4 4 8 8 24 7 7 7 10 10 26 4 4 4 11 11 28 1 1 5 9 9 9 13 13 30 5 5 5 32 32 33 11 11 14 13 13 16 13 13 17 2 2 14 15 15 18 3 3 16 2 2 2 38 38 39 3 3 3 41 41 42 2 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 7 9 9 10 12 21 12 21 21 5 22 23 22 23 23 8 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 5 8 8 13 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 14 18 18 18 37 37 16 17 17 38 39 40 39 40 40 41 42 43 42 43 43 114.8899 113.2192 110.2196 111.4164 110.9851 110.3845 110.8857 108.3029 111.4164 106.4561 109.2417 109.1868 108.466 113.1724 109.0693 110.1478 106.6925 109.4232 113.0485 108.2762 109.833 109.1644 106.9978 112.3192 110.2615 109.8874 110.0992 108.2721 105.7733 108.8126 113.3736 109.018 110.1325 108.8964 106.5055 123.4232 121.4904 115.0338 110.3883 110.3954 109.326 110.786 111.127 104.6778 111.8119 110.7369 111.9574 107.9046 108.0737 106.0989 119.9062 120.171 119.9173 119.6978 121.3332 118.9688 120.6015 119.8661 119.5302 115.8528 123.8597 120.1105 119.6493 121.1901 119.1607 122.5559 117.3167 119.9982 102.1693 111.201 108.7872 111.7105 111.4287 111.1839 110.4305 109.4411 102.2547 111.3078 111.7284 111.3158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 19 19 16 16 16 20 20 18 18 18 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 10 10 10 12 12 12 21 21 21 6 6 12 12 21 21 6 6 6 10 10 10 21 21 21 4 4 4 24 24 24 25 25 25 7 7 26 26 27 27 4 4 4 28 28 28 29 29 29 9 9 30 30 31 31 11 11 15 15 11 11 14 14 13 13 35 35 13 13 36 36 2 2 14 14 15 15 37 37 2 2 2 2 2 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 19 19 19 18 18 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 14 18 38 39 40 16 17 41 42 43 5 22 23 5 22 23 8 24 25 8 24 25 11 28 29 11 28 29 4 22 23 4 22 23 4 22 23 1 8 1 8 1 8 32 33 34 32 33 34 32 33 34 10 26 27 10 26 27 10 26 27 1 5 1 5 1 5 13 30 31 13 30 31 13 30 31 14 15 14 15 14 15 16 35 16 35 17 36 17 36 2 18 2 18 18 37 18 37 3 17 3 17 3 16 3 16 126.9016 -57.9422 170.743 51.4326 -71.3438 -71.6882 112.449 56.9008 -65.9666 175.9251 -65.0367 176.2186 58.0325 171.2929 52.5483 -65.6378 62.9794 -59.7716 -178.1368 -173.1003 64.1487 -54.2165 -79.0324 43.8803 162.3272 157.7329 -79.3545 39.0924 55.5729 173.941 -69.28 179.5403 -62.0916 54.6874 -60.6089 57.7591 174.5382 135.1966 -47.4115 11.5357 -171.0724 -107.475 69.9169 64.8084 -174.8204 -56.6345 -171.8157 -51.4445 66.7414 -54.4799 65.8913 -175.9229 -52.5011 -175.6983 68.0909 72.1439 -51.0533 -167.2641 -170.833 65.9699 -50.241 -136.2605 46.2921 -12.9724 169.5803 102.2196 -75.2277 -174.6185 62.5545 -52.0825 60.5421 -62.2849 -176.9218 -55.9017 -178.7287 66.6344 -87.8741 91.269 34.7244 -146.1324 150.6516 -30.2053 179.9855 -0.198 0.8401 -179.3434 179.3179 -0.1486 -1.539 178.9945 175.9974 0.6467 -3.8235 -179.1742 0.7247 -179.274 -179.807 0.1943 7.8238 -176.4207 -177.2157 -1.4602 176.7442 0.7705 -3.2571 -179.2308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 11400 LenP2D= 35812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.96D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00258 0.00290 0.00496 0.00509 0.00561 0.00787 0.00838 0.00949 0.01337 0.01517 0.01682 0.01930 0.02023 0.02056 0.02079 0.02089 0.02104 0.02114 0.02128 0.02387 0.02566 0.03620 0.03875 0.04189 0.04299 0.04465 0.04562 0.04731 0.05387 0.05416 0.05477 0.05553 0.05620 0.05634 0.06117 0.06526 0.08195 0.08911 0.08987 0.09070 0.09211 0.09407 0.09682 0.10042 0.10126 0.10586 0.10659 0.10879 0.12722 0.12873 0.14154 0.15638 0.15885 0.15940 0.15974 0.15997 0.15999 0.16001 0.16004 0.16013 0.16024 0.16108 0.16141 0.16777 0.17469 0.19084 0.20393 0.21996 0.22373 0.23298 0.23412 0.23965 0.24687 0.24911 0.24930 0.25035 0.25566 0.27204 0.27565 0.28589 0.28783 0.29782 0.30028 0.30187 0.31388 0.32061 0.32194 0.32279 0.32319 0.32370 0.32421 0.32429 0.32452 0.32482 0.32625 0.32756 0.32779 0.33537 0.33739 0.34083 0.34181 0.34246 0.34267 0.34331 0.34384 0.34463 0.34836 0.34888 0.34971 0.35082 0.36348 0.37829 0.39698 0.41694 0.43073 0.44604 0.45388 0.46003 0.46201 0.48077 0.50311 0.89797 RFO step: Lambda=-2.58308477D-08. 1 2 0.00154776 0.00000088 0.00000052 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A74 A75 A76 A77 A78 A79 A80 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 D103 D104 D105 D106 2.38120 2.67614 2.80018 2.67646 2.80051 2.80033 2.80187 2.80520 2.94402 2.90131 2.90560 2.09932 2.08558 2.12066 2.92829 2.11783 2.08837 2.88592 2.08528 2.09334 2.93382 2.11670 2.09082 2.87518 2.09027 2.08898 2.08897 2.08393 2.08760 2.67789 2.68139 2.66559 2.07139 2.66771 2.07206 2.69278 2.66655 2.06908 2.07996 2.08797 2.09131 2.08825 2.09110 2.08005 1.99979 1.99726 1.93287 1.98290 1.95949 1.90711 1.95766 1.84957 1.96792 1.85266 1.92231 1.94954 1.90704 1.94690 1.88910 1.89691 1.87186 1.92980 1.95026 1.89676 1.90231 1.91010 1.87350 1.93559 1.93935 1.88794 1.90730 1.89365 1.89902 1.97468 1.95505 1.87770 1.90339 1.88631 1.86189 2.14416 2.13545 2.00345 1.94478 1.91607 1.88075 1.91439 1.93286 1.87337 1.93263 1.93393 1.93663 1.89617 1.89449 1.86812 2.10820 2.10869 2.06532 2.11656 2.11140 2.05522 2.10899 2.08668 2.08732 2.06086 2.13053 2.09088 2.10262 2.11973 2.06071 2.13378 2.06795 2.08090 1.83981 1.93829 1.92004 1.93106 1.91802 1.91550 1.93792 1.92037 1.84017 1.91533 1.93043 1.91851 2.07550 -1.11229 3.10634 1.01428 -1.10989 -1.12808 2.04972 1.02110 -1.10284 3.11243 -1.08300 3.11051 1.04388 2.97603 0.88636 -1.18028 1.06961 -1.05262 -3.11675 -2.97665 1.18431 -0.87982 -1.22795 0.93219 2.97299 2.84498 -1.27807 0.76273 0.94105 3.04126 -1.21438 3.13653 -1.04645 0.98109 -1.04842 1.05179 3.07934 2.28304 -0.84269 0.09349 -3.03225 -2.01269 1.14477 1.03959 -3.13824 -1.06544 -3.08170 -0.97634 1.09646 -1.01585 1.08951 -3.12088 -0.94143 -3.06656 1.13321 1.20886 -0.91627 -2.99969 -3.03024 1.12782 -0.95560 -2.27083 0.85499 -0.12705 2.99878 1.94116 -1.21621 -3.02631 1.13249 -0.90252 1.06866 -1.05573 -3.09073 -0.94902 -3.07341 1.17477 -1.47710 1.61623 0.64826 -2.54159 2.71281 -0.47704 3.10442 -0.03340 0.00992 -3.12790 -3.12451 0.03841 -0.03001 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0.00001 0.00000 0.00002 -0.00006 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00007 -0.00001 -0.00001 0.00004 -0.00002 0.00001 -0.00007 -0.00002 0.00000 -0.00002 -0.00004 -0.00002 -0.00003 0.00000 0.00003 -0.00011 0.00007 0.00014 0.00004 0.00018 -0.00004 -0.00003 0.00003 -0.00007 -0.00008 0.00002 0.00004 0.00007 -0.00003 -0.00005 -0.00005 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00007 0.00005 0.00002 -0.00001 -0.00002 0.00001 -0.00006 0.00008 0.00005 0.00000 -0.00005 -0.00006 -0.00003 -0.00002 -0.00009 0.00011 -0.00003 0.00005 0.00004 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00004 -0.00004 -0.00002 -0.00008 0.00004 0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00005 0.00009 -0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00005 -0.00002 -0.00002 -0.00006 -0.00001 0.00001 0.00009 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00064 0.00081 -0.00044 -0.00041 -0.00047 -0.00077 -0.00062 0.00048 0.00048 0.00048 0.00018 0.00018 0.00018 -0.00005 -0.00004 -0.00005 -0.00003 -0.00006 0.00001 0.00025 0.00022 0.00028 0.00049 0.00052 0.00051 0.00024 0.00027 0.00026 -0.00033 -0.00030 -0.00040 -0.00018 -0.00014 -0.00024 -0.00032 -0.00028 -0.00038 0.00057 0.00039 0.00045 0.00028 0.00058 0.00041 0.00063 0.00068 0.00066 0.00087 0.00092 0.00090 0.00074 0.00080 0.00077 0.00015 0.00013 0.00020 0.00021 0.00018 0.00025 0.00012 0.00010 0.00017 -0.00051 -0.00034 -0.00046 -0.00029 -0.00054 -0.00037 0.00024 0.00023 0.00022 0.00015 0.00015 0.00014 0.00025 0.00025 0.00023 0.00156 0.00160 0.00160 0.00164 0.00154 0.00158 0.00010 0.00010 0.00006 0.00005 -0.00005 -0.00016 -0.00001 -0.00012 0.00017 0.00000 0.00017 0.00000 -0.00009 -0.00003 0.00001 0.00008 -0.00013 -0.00027 0.00005 -0.00010 0.00001 0.00015 -0.00005 0.00009 2.38123 2.67607 2.80022 2.67661 2.80057 2.80026 2.80183 2.80514 2.94403 2.90115 2.90561 2.09936 2.08558 2.12065 2.92830 2.11783 2.08839 2.88587 2.08527 2.09335 2.93383 2.11672 2.09083 2.87520 2.09027 2.08899 2.08895 2.08392 2.08760 2.67791 2.68133 2.66559 2.07138 2.66775 2.07204 2.69279 2.66648 2.06906 2.07996 2.08794 2.09127 2.08823 2.09106 2.08005 1.99982 1.99715 1.93295 1.98304 1.95953 1.90729 1.95762 1.84953 1.96796 1.85259 1.92223 1.94956 1.90708 1.94697 1.88907 1.89686 1.87182 1.92983 1.95029 1.89676 1.90229 1.91012 1.87343 1.93565 1.93938 1.88794 1.90727 1.89366 1.89895 1.97477 1.95509 1.87770 1.90334 1.88626 1.86186 2.14415 2.13537 2.00356 1.94475 1.91613 1.88079 1.91438 1.93284 1.87334 1.93264 1.93393 1.93664 1.89621 1.89445 1.86810 2.10812 2.10873 2.06536 2.11654 2.11139 2.05525 2.10897 2.08669 2.08733 2.06081 2.13063 2.09084 2.10260 2.11972 2.06075 2.13377 2.06791 2.08095 1.83979 1.93827 1.91998 1.93106 1.91803 1.91559 1.93794 1.92037 1.84017 1.91533 1.93042 1.91851 2.07614 -1.11148 3.10590 1.01387 -1.11035 -1.12885 2.04910 1.02158 -1.10236 3.11291 -1.08282 3.11070 1.04406 2.97598 0.88632 -1.18033 1.06958 -1.05268 -3.11675 -2.97640 1.18453 -0.87954 -1.22746 0.93270 2.97350 2.84522 -1.27780 0.76299 0.94072 3.04096 -1.21478 3.13635 -1.04659 0.98085 -1.04873 1.05151 3.07896 2.28361 -0.84230 0.09394 -3.03197 -2.01211 1.14517 1.04022 -3.13756 -1.06478 -3.08083 -0.97542 1.09735 -1.01511 1.09031 -3.12011 -0.94128 -3.06643 1.13341 1.20906 -0.91609 -2.99944 -3.03012 1.12792 -0.95543 -2.27134 0.85465 -0.12751 2.99849 1.94061 -1.21658 -3.02608 1.13272 -0.90230 1.06881 -1.05557 -3.09060 -0.94878 -3.07316 1.17500 -1.47554 1.61783 0.64986 -2.53995 2.71435 -0.47545 3.10452 -0.03330 0.00997 -3.12785 -3.12456 0.03825 -0.03002 3.13279 3.12619 0.02954 -0.01906 -3.11571 0.01034 -3.11422 3.13070 0.00615 0.03433 3.13931 3.12912 -0.04908 3.13586 0.02949 -0.02221 -3.12858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.005983 0.001548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.737369e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 19 19 19 20 20 20 10 16 19 18 20 6 7 9 6 10 12 21 22 23 8 24 25 10 26 27 11 28 29 13 30 31 32 33 34 14 15 16 35 17 36 18 18 37 38 39 40 41 42 43 1.2601 1.4162 1.4818 1.4163 1.482 1.4819 1.4827 1.4845 1.5579 1.5353 1.5376 1.1109 1.1036 1.1222 1.5496 1.1207 1.1051 1.5272 1.1035 1.1077 1.5525 1.1201 1.1064 1.5215 1.1061 1.1054 1.1054 1.1028 1.1047 1.4171 1.4189 1.4106 1.0961 1.4117 1.0965 1.425 1.4111 1.0949 1.1007 1.1049 1.1067 1.1051 1.1066 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 16 18 6 6 7 6 6 6 10 10 12 4 4 4 5 5 22 4 4 4 8 8 24 7 7 7 10 10 26 4 4 4 11 11 28 1 1 5 9 9 9 13 13 30 5 5 5 32 32 33 11 11 14 13 13 16 13 13 17 2 2 14 15 15 18 3 3 16 2 2 2 38 38 39 3 3 3 41 41 42 2 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 7 9 9 10 12 21 12 21 21 5 22 23 22 23 23 8 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 5 8 8 13 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 14 18 18 18 37 37 16 17 17 38 39 40 39 40 40 41 42 43 42 43 43 114.5795 114.4344 110.7455 113.6118 112.2703 109.2691 112.1656 105.9723 112.7536 106.1495 110.1402 111.7003 109.2656 111.5494 108.2376 108.6847 107.25 110.5692 111.7417 108.6762 108.9941 109.4409 107.3435 110.9014 111.1167 108.1712 109.2801 108.4981 108.8055 113.1411 112.0159 107.5843 109.0565 108.0778 106.6782 122.8515 122.3525 114.7895 111.4275 109.783 107.7591 109.6865 110.7448 107.3364 110.7314 110.8063 110.9608 108.6425 108.5463 107.0355 120.7907 120.8191 118.3343 121.27 120.9742 117.7554 120.8361 119.5581 119.5946 118.0785 122.0704 119.7984 120.4714 121.4515 118.0702 122.2566 118.4848 119.2265 105.4134 111.0558 110.0099 110.6417 109.8942 109.7502 111.0349 110.0293 105.4342 109.7405 110.6057 109.9223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 D103 D104 D105 19 19 16 16 16 20 20 18 18 18 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 10 10 10 12 12 12 21 21 21 6 6 12 12 21 21 6 6 6 10 10 10 21 21 21 4 4 4 24 24 24 25 25 25 7 7 26 26 27 27 4 4 4 28 28 28 29 29 29 9 9 30 30 31 31 11 11 15 15 11 11 14 14 13 13 35 35 13 13 36 36 2 2 14 14 15 15 37 2 2 2 2 2 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 16 16 19 19 19 18 18 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 14 18 38 39 40 16 17 41 42 43 5 22 23 5 22 23 8 24 25 8 24 25 11 28 29 11 28 29 4 22 23 4 22 23 4 22 23 1 8 1 8 1 8 32 33 34 32 33 34 32 33 34 10 26 27 10 26 27 10 26 27 1 5 1 5 1 5 13 30 31 13 30 31 13 30 31 14 15 14 15 14 15 16 35 16 35 17 36 17 36 2 18 2 18 18 37 18 37 3 17 3 17 3 16 3 118.9175 -63.7295 177.98 58.1139 -63.5918 -64.6344 117.4402 58.5047 -63.188 178.3289 -62.0513 178.2193 59.8099 170.514 50.7846 -67.6248 61.284 -60.3107 -178.5767 -170.5493 67.856 -50.41 -70.3562 53.4103 170.3396 163.0055 -73.228 43.7013 53.9181 174.2512 -69.579 179.7097 -59.9572 56.2125 -60.0698 60.2633 176.4331 130.8087 -48.2827 5.3564 -173.735 -115.3184 65.5903 59.5642 -179.8077 -61.0453 -176.5682 -55.9401 62.8223 -58.2037 62.4243 -178.8133 -53.94 -175.7009 64.9281 69.2623 -52.4986 -171.8696 -173.6199 64.6191 -54.7519 -130.1091 48.9873 -7.2792 171.8173 111.2201 -69.6835 -173.3949 64.8868 -51.7105 61.2296 -60.4887 -177.086 -54.3751 -176.0934 67.3093 -84.6317 92.6032 37.1425 -145.6225 155.4327 -27.3323 177.8704 -1.9135 0.5681 -179.2157 -179.0211 2.2006 -1.7197 179.5021 179.108 1.6927 -1.1015 -178.5167 0.5975 -178.4297 179.3753 0.3481 1.9742 179.8848 179.2829 -2.8065 179.6709 1.6812 -1.2696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 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10.580582 2.131361 3.752346 7.155100 9.125685 7.572533 7.713786 9.238246 5.772578 9.658839 5.716115 9.811847 4.616388 3.482356 5.062568 2.747510 4.603394 3.501379 1.106673 4.432526 9.552399 7.385927 7.215301 7.364887 7.633864 9.775868 9.709758 5.029615 5.788323 5.934703 6.674542 9.681886 10.897597 9.584280 3.561761 6.077346 5.376253 1.806982 1.808850 0.000000 12.694114 2.434362 2.143128 8.803355 10.690033 9.214136 9.800895 11.218418 7.393943 11.590693 6.483484 11.342496 5.059950 4.130472 4.983926 2.849540 3.979897 2.722232 2.948830 1.105054 10.762223 8.627976 9.253268 9.853691 9.676591 11.999659 11.359550 7.135919 7.454521 6.606512 7.066738 10.890097 12.393449 11.423193 4.643245 5.967880 4.408577 3.219214 2.680088 3.981062 0.000000 12.974648 3.767198 2.131673 8.938445 10.881406 9.496357 9.980653 11.321103 7.578327 11.794933 6.496300 11.652110 5.071763 4.601737 4.583322 3.506926 3.463508 2.742476 4.432896 1.106562 10.771957 8.881303 9.741058 10.225645 9.749311 12.141304 11.286564 7.584946 7.522960 6.755192 6.810114 11.179848 12.643092 11.896256 5.369425 5.354114 3.538585 4.925109 3.970657 5.323421 1.808772 0.000000 13.898662 3.932887 2.067858 9.885317 11.961426 10.494973 10.771586 12.209091 8.440506 12.756756 7.598383 12.754688 6.094195 5.420903 5.618881 4.072373 4.323875 3.331193 3.975812 1.100713 11.968667 9.987505 10.594400 10.873223 10.478629 12.932801 12.277192 8.275155 8.286946 7.917682 8.053735 12.361774 13.786712 12.880608 6.125759 6.453677 4.311201 4.309525 3.211034 4.922548 1.813522 1.807238 0.000000 0.9303135 0.1035933 0.1002749 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= 234 234 234 234 234 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 11318 LenP2D= 35524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.27D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 235 235 235 235 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -902.325587660207 -902.398032276800 -0.072444616593 -902.606777494399 -0.208745217599 -902.611743503138 -0.004966008739 -902.676530140461 -0.064786637323 -902.681478607476 -0.004948467015 -902.681863876973 -0.000385269496 -902.681915214693 -0.000051337720 -902.681919187596 -0.000003972904 -902.681860915404 0.000058272192 -902.681861333103 -0.000000417699 -902.681861282036 0.000000051067 -902.681861390299 -0.000000108263 -902.681861399958 -0.000000009660 -902.681861400186 -0.000000000227 -902.681861400266 -0.000000000080 -902.681861400292 -0.000000000026 -902.681861400 17 8.990318012834e+02 -5.131163101507e+03 1.816280780801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33308470e+00 -9.98420197e-02 6.00107493e-03 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.071272171 0.026136222 0.012550854 0.004025469 0.005168340 -0.008244275 0.004660431 -0.001990176 0.009478910 0.003857585 0.008917317 0.017932149 0.001016181 0.004109692 -0.008655810 0.006706749 -0.014969937 -0.008651386 0.007166836 -0.007873978 -0.007871722 -0.002738416 -0.012113138 0.007745930 -0.008248851 -0.009872198 -0.008031973 0.058347248 -0.025997883 -0.011106135 -0.002800101 -0.002180126 -0.006521593 -0.008894621 0.002221992 -0.004095123 -0.007849434 0.001877016 -0.007684954 0.000596039 -0.005177414 -0.000146157 -0.002800323 -0.006464523 -0.000482929 -0.007635272 -0.000326647 -0.006116589 -0.000374854 -0.003352402 0.001950158 -0.005928639 -0.005091748 0.005272063 0.006524247 0.008813974 -0.002809696 0.008528141 0.000179737 0.007121830 0.002069717 0.003920472 0.007350977 -0.003529916 -0.001581130 0.003245326 -0.001054361 0.001520944 0.005343880 0.000364126 0.004358356 0.001393110 -0.000600916 0.004039882 -0.001707683 -0.000590252 0.003200732 -0.001783543 0.003154749 0.002832910 -0.000864007 -0.000773300 0.003515140 0.001319852 -0.002223168 0.002191278 -0.003406407 0.001293115 0.000953095 0.003285879 -0.000063371 0.001101049 0.005783165 0.004814675 0.001552451 -0.005076878 -0.002038785 -0.000594554 -0.000902749 0.000903470 0.003126972 0.004687545 -0.000927372 0.004045522 -0.001149138 -0.003171224 -0.003897263 -0.001499105 0.003080823 -0.001862589 0.001127861 0.004657352 0.004324947 0.007182364 0.003092503 -0.001499557 0.003857653 -0.002353689 0.002085231 0.008716477 0.001429076 0.005698417 -0.004717666 0.001831504 -0.003292636 -0.008211602 0.007749005 0.002246208 -0.005608863 0.071272171 0.010233257 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -902.695886239166 -902.695948709510 -0.000062470345 -902.695948480529 0.000000228982 -902.695949052431 -0.000000571903 -902.695949114705 -0.000000062274 -902.695949132615 -0.000000017910 -902.695949133949 -0.000000001334 -902.695949133966 -0.000000000017 -902.695949133969 -0.000000000003 -902.695949134 9 8.982130597366e+02 -5.099036072634e+03 1.800689249221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782040 -18.781333 -18.753815 -13.998833 -9.984359 -9.961146 -9.959675 -9.941211 -9.940725 -9.932541 -9.929670 -9.927356 -9.917931 -9.913520 -9.908427 -9.906661 -9.906247 -9.905030 -9.902998 -9.884021 -0.963697 -0.948023 -0.943788 -0.853021 -0.780521 -0.732604 -0.712618 -0.698898 -0.683738 -0.657324 -0.631090 -0.624109 -0.612054 -0.576263 -0.559623 -0.552697 -0.532515 -0.516570 -0.475554 -0.469427 -0.447872 -0.445364 -0.434750 -0.427774 -0.418834 -0.410466 -0.405602 -0.402281 -0.399586 -0.395105 -0.386102 -0.382072 -0.378792 -0.368956 -0.367276 -0.352203 -0.346779 -0.340897 -0.334690 -0.334060 -0.322925 -0.316075 -0.310535 -0.307340 -0.300540 -0.298855 -0.296735 -0.289742 -0.281718 -0.250544 -0.228942 -0.209385 -0.199375 -0.194533 -0.175724 -0.063815 -0.039277 -0.036112 0.030810 0.055222 0.068427 0.077592 0.084599 0.087229 0.094995 0.099297 0.108151 0.111409 0.116359 0.124145 0.127905 0.130728 0.135474 0.137931 0.145786 0.146867 0.156029 0.159341 0.161164 0.163715 0.166227 0.168964 0.171322 0.174323 0.178059 0.180020 0.183946 0.188403 0.194408 0.201279 0.206816 0.210853 0.217246 0.222133 0.229011 0.232154 0.234445 0.238722 0.244931 0.254832 0.255641 0.271455 0.276500 0.280748 0.287078 0.296791 0.303617 0.304664 0.310870 0.317854 0.324403 0.330882 0.331806 0.339991 0.345105 0.354079 0.358700 0.362150 0.368656 0.373522 0.379154 0.386086 0.392632 0.399863 0.406151 0.413320 0.426147 0.435711 0.438560 0.442851 0.452635 0.463471 0.469804 0.473906 0.488000 0.497763 0.507432 0.514092 0.521141 0.535102 0.546645 0.564439 0.573527 0.578331 0.603481 0.611282 0.631988 0.641698 0.650575 0.686787 0.715737 0.743791 0.758573 0.761394 0.768513 0.804216 0.823659 0.831719 0.835051 0.858704 0.866400 0.870373 0.887300 0.896178 0.903687 0.912332 0.918283 0.922348 0.945639 0.962042 0.963747 0.974530 0.987496 1.002013 1.005468 1.020247 1.045243 1.048935 1.068219 1.071936 1.086032 1.099111 1.102864 1.104928 1.124113 1.128089 1.132062 1.145714 1.156018 1.167796 1.172294 1.181749 1.190760 1.198339 1.247466 1.264515 1.295663 1.333421 1.361081 1.387275 1.444226 1.493576 1.538178 1.663879 1.722093 1.752837 22.314799 22.430593 22.510840 22.523962 22.537301 22.554700 22.569925 22.582874 22.604158 22.627412 22.647536 22.653824 22.679150 22.681721 22.705624 22.784525 31.540757 41.535549 41.549645 41.564092 29.117574 29.117613 29.117093 22.049025 15.956376 15.955748 15.955800 15.958537 15.958579 15.958346 15.957715 15.958295 15.955571 15.956547 15.954257 15.954953 15.953415 15.954986 15.956209 15.956884 2.434720 2.634678 2.619132 1.706982 1.538868 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5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13255 0.85914 0.97895 0.85838 1.04152 1.11815 1.20363 0.23884 0.36862 0.40080 1.13234 0.85941 0.94068 0.91689 1.25866 1.10403 1.06181 0.40220 0.33101 0.29959 1.13234 0.85941 0.94074 0.91649 0.96366 1.31062 1.15005 0.18759 0.44768 0.39270 1.15940 0.83087 0.82922 0.76414 0.90263 1.09100 1.01771 0.06616 0.24451 0.17335 1.17430 0.81404 0.72663 0.56117 0.85968 0.89729 0.87859 0.02639 0.09753 0.11048 1.17434 0.81416 0.72962 0.65088 0.87327 0.83845 0.91560 0.08845 0.11614 0.16815 1.17435 0.81420 0.73158 0.63192 0.85477 0.93656 0.83307 0.07082 0.21090 0.10819 1.17425 0.81411 0.72569 0.65435 0.87867 0.89484 0.91413 0.09031 0.16506 0.19809 1.17437 0.81415 0.73396 0.62646 0.78300 0.94364 0.89128 0.02782 0.24425 0.12031 1.17470 0.81382 0.79359 0.36068 0.81861 0.78122 0.82979 0.06801 0.09860 0.09550 1.17425 0.81412 0.72128 0.69843 0.86118 0.93989 0.87876 0.08829 0.26543 0.13879 1.17423 0.81435 0.72307 0.71078 0.92286 0.88159 0.90878 0.20823 0.16786 0.21167 1.17440 0.81397 0.75359 0.40320 0.89478 0.91196 0.77190 -0.14663 -0.30903 0.18106 1.17435 0.81395 0.74666 0.58003 0.89844 0.93845 0.79033 0.15813 0.19671 0.25110 1.17438 0.81406 0.74924 0.55851 0.90827 0.92692 0.78072 0.11942 0.13588 0.25568 1.17442 0.81392 0.76549 0.34119 0.90356 0.79497 0.83971 -0.03341 -0.02280 0.20247 1.17438 0.81403 0.75074 0.55207 0.91860 0.92584 0.77420 0.04765 0.14191 0.24081 1.17441 0.81395 0.76386 0.35846 0.76719 0.94400 0.82923 -0.01422 -0.01519 0.20353 1.17438 0.81431 0.74655 0.69619 0.93021 0.97072 0.72504 0.18926 0.19988 0.08413 1.17438 0.81432 0.74659 0.69587 0.85174 0.93643 0.83760 0.14853 0.18109 0.14374 0.50834 0.25024 0.51841 0.26698 0.50934 0.30439 0.51075 0.29695 0.51653 0.26171 0.50820 0.25919 0.50586 0.26188 0.51191 0.29064 0.51590 0.25749 0.51498 0.27185 0.51110 0.26555 0.51041 0.28436 0.50833 0.24970 0.50873 0.26989 0.51170 0.23156 0.51575 0.24714 0.51148 0.24062 0.51410 0.25631 0.50948 0.23598 0.51279 0.26596 0.50979 0.23734 0.51273 0.26446 0.51415 0.25651 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.200583 -0.306617 -0.301280 -0.078993 -0.146101 -0.369050 -0.366372 -0.509484 -0.359253 0.165481 -0.580427 -0.723420 0.550790 -0.548151 -0.423064 0.220463 -0.340247 0.174771 -0.530676 -0.530291 0.241421 0.214604 0.186274 0.192294 0.221753 0.232616 0.232251 0.197452 0.226610 0.213172 0.223349 0.205228 0.241965 0.221375 0.256733 0.237115 0.247904 0.229581 0.254540 0.221250 0.252866 0.222806 0.229343 0.00000 1.31976750e+00 -1.82247901e-01 -6.87840668e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3545 -0.4632 -0.1748 3.3909 -143.0695 -116.5495 -117.5889 9.3097 4.2406 2.3655 -17.3336 9.1865 8.1471 9.3097 4.2406 2.3655 399.0819 -13.4751 6.9224 4.7934 -16.3715 -50.3749 -1.1298 5.4935 9.6314 31.0868 -13389.5633 -1030.9754 -690.3757 460.1465 57.9701 -23.3694 55.0373 -101.1375 31.8135 -2141.2928 -2065.3753 -285.7620 75.2505 -10.0778 34.4179 0 -902.6959491 5.394E-9 1.427E-5 -12.8870776,6.8299194,6.0571583,6.9215609,3.1528003,1.7586695 C01 [X(C16H23N1O3)] 1.3197675 -0.1822479 -0.0687841 @ 0.000032593 -0.000016956 -0.000002954 -0.000026811 -0.000013122 -0.000012438 0.000017194 -0.000010067 0.000031487 0.000012448 0.000036756 0.000027876 -0.000020368 -0.000009401 0.000038269 0.000021744 -0.000020072 0.000010977 0.000014780 0.000005084 -0.000017555 -0.000009940 0.000014808 -0.000015385 -0.000043787 -0.000006137 -0.000006570 -0.000021297 0.000015481 -0.000009133 0.000009272 0.000006084 0.000008254 0.000011266 -0.000005068 -0.000003736 0.000015061 -0.000028598 0.000004288 -0.000004520 0.000025600 0.000005842 -0.000026287 0.000010727 -0.000019702 0.000025363 0.000005643 -0.000008915 0.000036812 0.000001393 0.000014040 -0.000052021 -0.000007803 -0.000022877 0.000011170 0.000004244 0.000033964 0.000016739 0.000005059 -0.000033321 0.000000589 0.000006061 -0.000002632 -0.000000459 0.000004299 -0.000000788 -0.000005590 -0.000001408 -0.000008221 -0.000000899 -0.000006429 0.000002895 0.000003434 -0.000000140 0.000007659 -0.000003860 -0.000001273 0.000007185 -0.000001642 -0.000001890 0.000014889 0.000008911 -0.000000391 -0.000002079 0.000006065 0.000000955 0.000001085 -0.000001742 -0.000002727 -0.000011928 -0.000003545 -0.000002561 0.000000447 -0.000004954 -0.000000433 0.000002299 -0.000006508 0.000006104 0.000006966 -0.000001078 0.000006858 0.000000297 -0.000003787 -0.000006244 -0.000001709 0.000000219 0.000001553 0.000003049 -0.000005220 -0.000000288 -0.000004023 -0.000001294 -0.000000099 -0.000011789 -0.000001897 -0.000000478 -0.000007131 0.000006151 -0.000003449 -0.000011000 0.000002096 -0.000006898 -0.000005860 -0.000003237 0.000002286 0.000001194 -0.000001164 -0.000007061 -0.000003216 254.17609999999985 AuxInfo=1/0/N:12,20,19,15,17,11,8,9,7,14,6,5,13,10,18,16,4,1,3,2/CRV:4.3,5.3,10.3,13.3,14.3,15.3,16.3,18.1/rA:43O1OONCCCCCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s7;s4;s1s5s8;s9;s5;s11;s13;s13;s2s14;s15;s3s16s17;s2;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000199011 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:12,20,19,15,17,11,8,9,7,14,6,5,13,10,18,16,4,1,3,2/CRV:4.3,5.3,10.3,13.3,14.3,15.3,16.3,18.1/rA:43O1OONCCCCCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s7;s4;s1s5s8;s9;s5;s11;s13;s13;s2s14;s15;s3s16s17;s2;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6207.inp" -scrdir="/scratch/" chk=000199011-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 000199011 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000387 0.000080 0.070197 0.026412 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.773476e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1497.4377896010 246 572 246 75 75 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:12,20,19,15,17,11,8,9,7,14,6,5,13,10,18,16,4,1,3,2/CRV:4.3,5.3,10.3,13.3,14.3,15.3,16.3,18.1/rA:43O1OONCCCCCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s7;s4;s1s5s8;s9;s5;s11;s13;s13;s2s14;s15;s3s16s17;s2;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.659415 0.000000 11.998965 2.933083 0.000000 4.118857 6.988411 7.960493 0.000000 2.458433 8.810285 10.155119 2.515998 0.000000 3.575929 7.278721 8.690448 1.481870 1.557908 0.000000 3.577760 7.909295 8.772878 1.482685 2.967977 2.439432 0.000000 2.445316 9.356366 10.219383 2.492789 2.579842 2.933608 1.549584 0.000000 5.513533 5.598529 6.503305 1.484450 3.855499 2.482279 2.463774 3.824952 0.000000 1.260079 9.638107 10.849043 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4.039713 5.901599 4.692084 3.089071 2.519258 1.781636 0.000000 3.930276 9.060454 10.776044 4.197321 2.188487 2.823619 4.995241 4.759595 5.166535 3.515640 5.269941 1.105436 6.662793 7.071964 7.808251 8.464328 9.089299 9.389251 10.069618 11.283517 2.522483 2.595149 3.123498 5.233948 6.006894 5.631882 5.024184 5.357260 6.146740 4.553018 5.363354 0.000000 2.718036 10.496260 12.082044 4.695790 2.187425 3.529086 5.016049 4.260101 5.973429 2.792572 6.400814 1.102769 7.875296 8.420897 8.913106 9.827304 10.254811 10.676687 11.397986 12.722711 2.549405 3.801337 3.792749 5.254680 6.035339 4.904244 4.531126 6.228246 6.792954 5.899866 6.382075 1.793726 0.000000 2.876282 9.350478 11.203169 4.205757 2.190843 2.838634 4.537358 4.237306 5.257084 2.849233 5.826589 1.104709 7.174153 7.476219 8.360856 8.842831 9.608112 9.835730 10.144841 11.844431 3.108689 3.177732 2.587461 4.442066 5.638451 4.857974 4.852294 5.207060 6.166035 5.257534 6.113416 1.794217 1.774904 0.000000 8.182683 2.602726 4.636203 4.626922 6.238772 4.727367 5.712608 7.044580 3.409613 7.159335 2.784623 6.817266 2.192819 1.096134 3.440587 2.152050 3.911265 3.432300 3.679010 5.123261 6.519044 4.203607 4.644243 5.674173 5.951205 7.871472 7.375406 2.935359 3.988794 2.569489 3.795709 6.481972 7.898395 6.812252 0.000000 8.589663 5.334877 4.601917 4.555444 6.747903 5.627428 5.415177 6.550155 3.516783 7.340539 2.762296 7.962643 2.179600 3.431362 1.096485 3.919540 2.173488 3.439400 6.123970 5.575941 6.437979 5.381153 6.240945 6.038964 4.979101 7.341255 6.279516 4.214263 3.095139 3.716954 2.483168 7.824744 8.786326 8.431038 4.354580 0.000000 10.873996 4.635818 2.616776 6.773482 9.060445 7.779467 7.536468 8.830242 5.481330 9.650776 4.747501 10.192360 3.460889 3.910231 2.191964 3.428936 1.094911 2.154991 5.126623 3.673239 8.858724 7.473804 8.189975 7.945933 7.021034 9.531586 8.666690 5.800911 5.000490 5.532717 4.807911 9.991632 11.095753 10.538081 5.005678 2.524584 0.000000 11.955846 2.067400 3.918926 8.534506 10.334930 8.787321 9.257732 10.749657 7.161245 11.036570 6.818717 10.863664 5.635997 4.327192 6.070571 3.331856 5.416041 4.064047 1.100668 3.976138 10.732343 8.424682 8.439373 8.941573 9.253894 11.362404 11.194213 6.454280 7.301577 6.852881 7.748458 10.583118 11.964829 10.635541 4.310202 7.151042 6.127849 0.000000 11.926978 2.143122 2.413131 8.206247 10.301360 8.750362 8.867899 10.396150 6.741330 10.911134 6.386610 11.060961 5.011227 3.986944 5.043319 2.721938 4.126386 2.837417 1.104906 2.939540 10.575159 8.453299 8.566827 8.686633 8.659885 10.987806 10.719083 6.223623 6.631319 6.694895 7.180620 10.844189 12.139257 10.960849 4.413819 6.058318 4.647269 1.813757 0.000000 10.580582 2.131360 3.752346 7.155100 9.125686 7.572533 7.713786 9.238246 5.772578 9.658838 5.716115 9.811847 4.616388 3.482355 5.062568 2.747509 4.603394 3.501378 1.106673 4.432526 9.552399 7.385926 7.215301 7.364887 7.633864 9.775868 9.709758 5.029615 5.788324 5.934703 6.674542 9.681886 10.897597 9.584280 3.561761 6.077345 5.376253 1.806981 1.808850 0.000000 12.694114 2.434362 2.143127 8.803354 10.690033 9.214136 9.800894 11.218418 7.393943 11.590694 6.483484 11.342496 5.059950 4.130472 4.983926 2.849540 3.979897 2.722232 2.948829 1.105053 10.762223 8.627976 9.253268 9.853691 9.676591 11.999659 11.359550 7.135919 7.454522 6.606513 7.066739 10.890098 12.393449 11.423193 4.643246 5.967880 4.408577 3.219215 2.680087 3.981061 0.000000 12.974649 3.767198 2.131673 8.938445 10.881407 9.496357 9.980653 11.321103 7.578327 11.794934 6.496301 11.652110 5.071763 4.601737 4.583322 3.506926 3.463509 2.742476 4.432896 1.106562 10.771957 8.881303 9.741058 10.225645 9.749311 12.141304 11.286564 7.584947 7.522961 6.755192 6.810115 11.179848 12.643092 11.896257 5.369425 5.354114 3.538585 4.925110 3.970657 5.323421 1.808772 0.000000 13.898663 3.932888 2.067858 9.885317 11.961427 10.494974 10.771586 12.209091 8.440507 12.756756 7.598384 12.754689 6.094196 5.420903 5.618882 4.072373 4.323876 3.331193 3.975813 1.100713 11.968667 9.987505 10.594401 10.873223 10.478629 12.932802 12.277193 8.275156 8.286946 7.917682 8.053736 12.361774 13.786712 12.880608 6.125760 6.453677 4.311201 4.309525 3.211034 4.922548 1.813522 1.807238 0.000000 C16H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:12,20,19,15,17,11,8,9,7,14,6,5,13,10,18,16,4,1,3,2/CRV:4.3,5.3,10.3,13.3,14.3,15.3,16.3,18.1/rA:43O1OONCCCCCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s7;s4;s1s5s8;s9;s5;s11;s13;s13;s2s14;s15;s3s16s17;s2;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9303135 0.1035933 0.1002749 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= 13861 NPrTT= 69867 LenC2= 11318 LenP2D= 35524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.27D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 235 235 235 235 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -902.353474718942 -902.473065373940 -0.119590654998 -902.587688327579 -0.114622953639 -901.858818052047 0.728870275531 -902.621404058555 -0.762586006508 -902.694253818801 -0.072849760246 -902.695567771073 -0.001313952272 -902.695817474477 -0.000249703404 -902.695836899358 -0.000019424881 -902.695979627120 -0.000142727762 -902.695979265904 0.000000361216 -902.695979938598 -0.000000672694 -902.695980011254 -0.000000072656 -902.695980042955 -0.000000031701 -902.695980044503 -0.000000001548 -902.695980044593 -0.000000000089 -902.695980044596 -0.000000000003 -902.695980045 17 8.982128886056e+02 -5.099035869738e+03 1.800689211487e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255807. IVT= 203548 IEndB= 203548 NGot= 939524096 MDV= 477802778 LenX= 477802778 LenY= 477741821 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= 30381 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064888. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.46D+02 6.83D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.24D+02 1.65D+00. 129 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 3.24D-01 4.36D-02. 129 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.62D-04 1.10D-03. 70 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.25D-08 7.10D-06. 4 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 4.86D-13 4.23D-08. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 4.53D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 592 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.910 0.035 173.297 5.713 4.690 137.323 392.676 -6.863 330.261 14.173 18.137 227.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3389.400S Thu Nov 2 23:44:26 2017 -18.78203 -18.78133 -18.75382 -13.99883 -9.98436 -9.96114 -9.95968 -9.94121 -9.94072 -9.93255 -9.92968 -9.92736 -9.91793 -9.91352 -9.90843 -9.90665 -9.90625 -9.90503 -9.90300 -9.88403 -0.96369 -0.94802 -0.94379 -0.85303 -0.78053 -0.73261 -0.71262 -0.69889 -0.68374 -0.65732 -0.63109 -0.62411 -0.61205 -0.57627 -0.55963 -0.55270 -0.53252 -0.51657 -0.47556 -0.46943 -0.44787 -0.44536 -0.43475 -0.42778 -0.41884 -0.41046 -0.40560 -0.40228 -0.39958 -0.39511 -0.38610 -0.38207 -0.37879 -0.36896 -0.36727 -0.35220 -0.34678 -0.34090 -0.33469 -0.33406 -0.32292 -0.31608 -0.31054 -0.30734 -0.30054 -0.29885 -0.29673 -0.28974 -0.28172 -0.25054 -0.22894 -0.20938 -0.19937 -0.19454 -0.17572 -0.06381 -0.03927 -0.03611 0.03081 0.05522 0.06842 0.07758 0.08459 0.08723 0.09499 0.09929 0.10815 0.11140 0.11636 0.12414 0.12790 0.13073 0.13547 0.13793 0.14579 0.14687 0.15603 0.15934 0.16116 0.16371 0.16623 0.16896 0.17132 0.17432 0.17806 0.18002 0.18394 0.18840 0.19440 0.20127 0.20681 0.21085 0.21724 0.22214 0.22901 0.23216 0.23443 0.23872 0.24493 0.25483 0.25564 0.27145 0.27649 0.28074 0.28709 0.29682 0.30362 0.30467 0.31088 0.31785 0.32441 0.33089 0.33179 0.33999 0.34511 0.35406 0.35871 0.36215 0.36866 0.37351 0.37914 0.38610 0.39267 0.39985 0.40616 0.41331 0.42613 0.43571 0.43854 0.44282 0.45262 0.46344 0.46980 0.47391 0.48799 0.49777 0.50744 0.51407 0.52114 0.53510 0.54665 0.56444 0.57353 0.57828 0.60348 0.61126 0.63199 0.64169 0.65060 0.68677 0.71574 0.74380 0.75856 0.76139 0.76851 0.80421 0.82366 0.83172 0.83504 0.85871 0.86641 0.87035 0.88729 0.89620 0.90370 0.91234 0.91828 0.92235 0.94563 0.96204 0.96373 0.97451 0.98749 1.00202 1.00547 1.02025 1.04525 1.04892 1.06822 1.07194 1.08602 1.09910 1.10285 1.10491 1.12411 1.12809 1.13206 1.14571 1.15601 1.16781 1.17231 1.18175 1.19076 1.19833 1.24747 1.26453 1.29566 1.33343 1.36107 1.38727 1.44423 1.49359 1.53818 1.66388 1.72209 1.75283 22.31480 22.43059 22.51084 22.52396 22.53730 22.55470 22.56993 22.58288 22.60416 22.62741 22.64754 22.65382 22.67915 22.68172 22.70563 22.78453 31.54076 41.53555 41.54965 41.56410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.200551 -0.306634 -0.301256 -0.078954 -0.146184 -0.369062 -0.366692 -0.509137 -0.359277 0.165441 -0.580441 -0.723524 0.551017 -0.548432 -0.423010 0.220531 -0.340079 0.174659 -0.530675 -0.530261 0.241444 0.214611 0.186278 0.192354 0.221840 0.232563 0.232171 0.197467 0.226612 0.213172 0.223338 0.205241 0.241987 0.221416 0.256746 0.237089 0.247846 0.229586 0.254527 0.221244 0.252853 0.222808 0.229332 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C C C C C C C C -0.200551 -0.306634 -0.301256 -0.078954 0.095260 0.031827 0.047502 -0.044403 0.064801 0.165441 -0.143932 -0.054880 0.551017 -0.291685 -0.185921 0.220531 -0.092233 0.174659 0.174681 0.174732 0.00000 1.31684316e+00 -1.77367825e-01 -1.19399238e-01 2.63910476e+02 3.53866341e-02 1.73296865e+02 5.71325964e+00 4.69029970e+00 1.37322655e+02 -3.4416 0.0002 0.0004 0.0008 3.1445 5.6714 18.3817 20.1272 31.4916 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3887 19.6602 31.4759 49.8646 79.6861 86.2114 96.9952 109.9509 123.6678 150.9926 160.5323 162.8863 169.7910 177.0241 206.1503 234.3938 262.9495 274.0281 277.5965 303.3361 344.9000 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