Gaussian 09 GINC-KIMIK2032 CBGUSER 000232613 EM64L-G09RevD.01 20-Dec-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 258.16479999999984 0 1 AuxInfo=1/0/N:19,20,18,9,16,17,6,7,8,12,10,11,14,15,13,5,3,4,1,2/E:(1,2)(5,6)(8,9)(11,12)(13,14)(17,18)/CRV:3.3,5.3,6.3,13.3,14.3,15.3/rA:43OOOONCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s7;s1s8;s2s9;s2;s3s13;s4s13;s14;s15;s16s17;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13555.inp" -scrdir="/scratch/" chk=000232613.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 000232613 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 16 14 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 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 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 2 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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 19 20 20 20 10 11 12 13 14 19 15 20 6 7 8 9 21 22 10 23 24 11 25 26 12 27 28 29 30 31 32 33 34 14 15 16 17 18 35 18 36 37 38 39 40 41 42 43 1.4443 1.4426 1.4608 1.3791 1.3737 1.4499 1.3741 1.4504 1.5009 1.5007 1.5007 1.5371 1.1124 1.111 1.5344 1.1115 1.1157 1.5378 1.1103 1.1109 1.5239 1.1064 1.1174 1.1029 1.1043 1.1034 1.1044 1.1058 1.1029 1.4163 1.4144 1.4028 1.4046 1.3968 1.0838 1.3953 1.084 1.0913 1.0939 1.098 1.0932 1.0982 1.0932 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 14 15 6 6 7 5 5 5 9 9 21 5 5 5 10 10 23 5 5 5 11 11 25 6 6 6 12 12 27 1 1 1 7 7 29 1 1 1 8 8 31 2 2 2 9 9 33 2 2 14 3 3 13 4 4 13 14 14 18 15 15 18 16 16 17 3 3 3 38 38 39 4 4 4 41 41 42 1 2 3 4 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 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 11 13 19 20 7 8 8 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 14 15 15 13 16 16 13 17 17 18 35 35 18 36 36 17 37 37 38 39 40 39 40 40 41 42 43 42 43 43 112.3114 115.2062 117.6222 117.3364 110.7718 110.8971 109.4013 108.8249 112.874 108.7396 110.23 109.3982 106.706 108.3978 112.9099 108.1709 110.009 110.5832 106.7572 108.3303 108.4519 113.0741 109.6735 109.8097 107.46 112.5824 109.7214 110.0828 110.9995 108.1785 104.99 110.4266 102.3423 108.8356 112.4773 111.8259 110.4887 110.8418 102.384 108.8234 112.276 111.5961 110.5117 110.4901 99.7938 108.8651 112.5026 114.2334 109.9671 122.2249 119.062 118.4968 113.7196 125.4418 120.8283 114.0262 125.17 120.791 119.0937 121.0827 119.8223 119.1158 120.9691 119.914 121.5968 119.1704 119.2314 110.3626 101.5369 110.3469 110.879 112.0275 111.2212 101.5253 110.3674 110.4678 111.305 110.7818 111.938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 13 13 13 12 12 19 19 14 14 14 20 20 15 15 15 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 2 2 15 15 2 2 14 14 3 3 13 13 4 4 13 13 14 14 35 35 15 15 36 36 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 11 11 11 12 12 12 13 13 14 14 19 19 19 15 15 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 29 30 8 31 32 9 33 34 14 15 13 16 38 39 40 13 17 41 42 43 9 21 22 9 21 22 10 23 24 10 23 24 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 1 29 30 1 29 30 1 29 30 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 3 16 3 16 4 17 4 17 18 35 18 35 18 36 18 36 17 37 17 37 16 37 16 37 -58.213 -178.1544 64.8954 57.8815 177.8062 -65.2019 70.1284 -171.2435 -56.081 73.0749 -112.3512 175.4485 -5.7163 -59.9932 -177.6226 64.3615 -167.36 13.9374 174.8911 -66.9941 57.3347 -75.9 46.8067 165.0089 162.4245 -74.8689 43.3334 177.1249 -60.7312 57.183 -60.3251 61.8189 179.7331 -177.801 -58.8265 60.2481 59.7238 178.6983 -62.2272 168.0899 -67.7581 47.3051 43.8051 167.9571 -76.9797 -73.2316 50.9204 165.9836 58.6763 172.3131 -62.6744 -65.2224 48.4145 173.4269 177.0988 -69.2643 55.7481 -57.8155 -171.6398 63.6516 -176.0153 70.1603 -54.5482 66.1145 -47.7098 -172.4184 -99.8194 149.6098 23.3242 136.7371 26.1664 -100.1192 22.0507 -88.52 145.1944 -9.1601 171.945 176.2365 -2.6584 9.7943 -171.4403 -175.4282 3.3372 -178.2341 2.1805 0.524 -179.0613 176.7503 -2.8582 -1.8702 178.5213 1.0204 -179.3987 -179.3889 0.192 -0.3536 -179.9343 179.2591 -0.3215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 258 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= 12544 LenP2D= 39776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.34D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00267 0.00419 0.00466 0.00603 0.00720 0.00731 0.00784 0.01122 0.01197 0.01662 0.01803 0.01903 0.01930 0.01970 0.02012 0.02092 0.02124 0.02135 0.02153 0.02323 0.02801 0.03283 0.03825 0.04304 0.04716 0.04818 0.04897 0.05123 0.05386 0.05496 0.05656 0.05750 0.06195 0.06348 0.06416 0.08358 0.08592 0.08764 0.08893 0.09141 0.09530 0.09934 0.09948 0.10584 0.10599 0.10717 0.11177 0.11549 0.11712 0.11937 0.12523 0.13059 0.13291 0.15573 0.15648 0.15812 0.15939 0.15990 0.16008 0.16064 0.16114 0.16226 0.16430 0.17149 0.19866 0.20732 0.21564 0.21786 0.23045 0.23487 0.24455 0.24929 0.25131 0.25402 0.26225 0.27475 0.27628 0.27770 0.28888 0.29126 0.30083 0.31219 0.31800 0.31958 0.32263 0.32438 0.32525 0.32655 0.32840 0.33011 0.33077 0.33182 0.33249 0.33342 0.33433 0.33842 0.33890 0.34070 0.34229 0.34399 0.34452 0.34485 0.34655 0.34759 0.35188 0.35469 0.35579 0.36188 0.37167 0.37911 0.38160 0.38859 0.39356 0.41629 0.41906 0.44973 0.45427 0.46067 0.46677 0.48619 0.51314 0.55143 RFO step: Lambda=-4.49328065D-08. 1 2 3 0.00160091 0.00000123 0.00000000 0.00000043 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.78415 2.78304 2.81781 2.64610 2.65839 2.76754 2.65086 2.76738 2.81286 2.81044 2.80906 2.91390 2.10860 2.09473 2.90446 2.11628 2.08820 2.90473 2.09199 2.11721 2.89088 2.09245 2.08979 2.08401 2.10084 2.08427 2.10103 2.08782 2.09761 2.69173 2.69362 2.67782 2.68053 2.66464 2.06601 2.66466 2.06587 2.06980 2.09199 2.07877 2.09293 2.07860 2.09362 2.09281 1.90899 2.04742 2.04739 2.04329 1.96836 1.95239 1.91113 1.96749 1.95792 1.87226 1.90350 1.89143 1.86719 1.92166 1.94023 1.91232 1.90661 1.90191 1.88031 1.92180 1.90015 1.94879 1.90776 1.90144 1.88318 1.96037 1.90660 1.93564 1.90521 1.88191 1.87177 1.94455 1.84000 1.91254 1.94032 1.91033 1.91501 1.94156 1.84145 1.91337 1.94198 1.90973 1.91474 1.85581 1.90141 1.90010 1.95353 1.94504 1.90633 2.14156 2.06361 2.07571 2.01075 2.16596 2.10643 2.01187 2.16881 2.10251 2.08214 2.10948 2.09152 2.08446 2.10834 2.09036 2.11502 2.08402 2.08414 1.94083 1.83381 1.94581 1.91529 1.91307 1.91355 1.83192 1.94656 1.94387 1.91373 1.91454 1.91170 -1.00348 -3.11022 1.11323 1.00557 3.11356 -1.10899 2.91618 -1.25870 0.81867 1.12251 -2.09273 3.06154 -0.06976 -1.02319 -3.09416 1.11754 -3.09669 0.04650 3.11793 -1.09428 1.04740 -1.28850 0.86847 2.91398 2.83120 -1.29501 0.75049 3.09001 -1.07784 0.99850 -1.00711 1.10822 -3.09862 -3.07694 -0.98572 1.09165 1.01100 3.10222 -1.10360 3.14105 -1.02556 1.03387 0.95421 3.07078 -1.15298 -1.07260 1.04398 3.10340 1.01663 3.06347 -1.10137 -1.11869 0.92815 3.04650 3.11443 -1.12191 0.99643 -1.02321 -3.07101 1.09348 -3.10981 1.12558 -0.99311 1.11946 -0.92834 -3.04703 -1.16394 3.04482 0.90421 3.00188 0.92745 -1.21315 0.97393 -1.10049 3.04209 -0.06411 3.06758 -3.13157 0.00012 0.08359 -3.05953 -3.12880 0.01126 3.12113 -0.01048 -0.00963 -3.14124 3.12694 -0.00658 -0.01298 3.13669 0.00797 -3.13512 3.13968 -0.00341 0.00327 -3.13683 3.13687 -0.00323 -0.00001 0.00000 -0.00002 0.00005 -0.00005 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00006 0.00004 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 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0.00001 -0.00001 -0.00001 0.00004 -0.00007 -0.00008 0.00001 -0.00010 0.00023 0.00001 -0.00011 -0.00001 0.00002 0.00000 0.00005 0.00006 -0.00004 -0.00001 0.00005 -0.00002 0.00012 -0.00010 -0.00005 0.00001 0.00006 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00007 0.00014 -0.00006 -0.00002 -0.00005 -0.00001 0.00005 0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00006 -0.00004 0.00003 -0.00022 0.00024 -0.00013 0.00022 0.00003 -0.00014 -0.00002 -0.00006 0.00009 0.00002 0.00005 -0.00007 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00005 0.00007 -0.00002 0.00006 -0.00004 -0.00001 -0.00001 -0.00006 0.00000 0.00000 0.00003 0.00004 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00004 -0.00002 -0.00003 0.00001 0.00006 0.00009 -0.00058 -0.00032 -0.00042 0.00009 0.00021 0.00026 0.00033 -0.00053 -0.00049 -0.00050 0.00016 0.00027 -0.00021 -0.00023 -0.00022 -0.00110 -0.00119 -0.00111 -0.00122 -0.00130 -0.00122 -0.00038 -0.00044 -0.00053 -0.00015 -0.00020 -0.00030 0.00014 0.00015 0.00016 0.00010 0.00011 0.00012 -0.00133 -0.00115 -0.00121 -0.00124 -0.00106 -0.00112 -0.00134 -0.00116 -0.00122 0.00006 0.00002 0.00003 0.00011 0.00007 0.00008 0.00017 0.00013 0.00014 -0.00001 -0.00002 -0.00006 0.00000 -0.00002 -0.00006 0.00002 0.00001 -0.00003 0.00061 0.00034 0.00034 0.00051 0.00024 0.00024 0.00049 0.00022 0.00022 0.00006 -0.00001 -0.00006 -0.00013 0.00013 0.00002 0.00024 0.00013 0.00002 0.00012 0.00009 0.00019 -0.00021 -0.00013 -0.00009 -0.00001 -0.00005 0.00010 -0.00015 -0.00001 0.00005 -0.00009 -0.00003 -0.00018 2.78413 2.78301 2.81774 2.64620 2.65825 2.76755 2.65083 2.76734 2.81286 2.81042 2.80899 2.91397 2.10859 2.09471 2.90443 2.11631 2.08821 2.90479 2.09199 2.11722 2.89090 2.09242 2.08980 2.08400 2.10084 2.08427 2.10102 2.08784 2.09766 2.69169 2.69358 2.67786 2.68052 2.66462 2.06600 2.66468 2.06586 2.06981 2.09200 2.07876 2.09292 2.07861 2.09361 2.09280 1.90903 2.04735 2.04731 2.04330 1.96825 1.95262 1.91114 1.96738 1.95791 1.87228 1.90351 1.89148 1.86725 1.92162 1.94022 1.91237 1.90659 1.90203 1.88021 1.92174 1.90016 1.94885 1.90778 1.90142 1.88316 1.96037 1.90660 1.93557 1.90535 1.88185 1.87175 1.94449 1.83999 1.91259 1.94033 1.91034 1.91500 1.94152 1.84144 1.91337 1.94204 1.90969 1.91477 1.85559 1.90165 1.89997 1.95375 1.94506 1.90620 2.14154 2.06355 2.07580 2.01077 2.16601 2.10636 2.01187 2.16883 2.10249 2.08213 2.10951 2.09150 2.08441 2.10840 2.09034 2.11508 2.08398 2.08413 1.94082 1.83375 1.94581 1.91529 1.91310 1.91358 1.83195 1.94652 1.94389 1.91372 1.91452 1.91172 -1.00353 -3.11024 1.11320 1.00559 3.11362 -1.10890 2.91559 -1.25902 0.81825 1.12259 -2.09252 3.06181 -0.06943 -1.02372 -3.09465 1.11704 -3.09653 0.04677 3.11772 -1.09451 1.04718 -1.28961 0.86728 2.91286 2.82998 -1.29632 0.74927 3.08963 -1.07827 0.99797 -1.00726 1.10802 -3.09892 -3.07679 -0.98557 1.09181 1.01110 3.10232 -1.10347 3.13972 -1.02671 1.03265 0.95296 3.06972 -1.15410 -1.07394 1.04282 3.10218 1.01669 3.06348 -1.10135 -1.11858 0.92822 3.04657 3.11461 -1.12178 0.99657 -1.02322 -3.07103 1.09342 -3.10981 1.12556 -0.99317 1.11948 -0.92833 -3.04706 -1.16333 3.04515 0.90455 3.00239 0.92769 -1.21292 0.97442 -1.10028 3.04230 -0.06405 3.06757 -3.13163 -0.00001 0.08372 -3.05952 -3.12856 0.01139 3.12115 -0.01036 -0.00954 -3.14105 3.12673 -0.00671 -0.01307 3.13668 0.00792 -3.13502 3.13953 -0.00341 0.00332 -3.13692 3.13684 -0.00340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.005578 0.001601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.833022e-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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 19 20 20 20 10 11 12 13 14 19 15 20 6 7 8 9 21 22 10 23 24 11 25 26 12 27 28 29 30 31 32 33 34 14 15 16 17 18 35 18 36 37 38 39 40 41 42 43 1.4733 1.4727 1.4911 1.4003 1.4068 1.4645 1.4028 1.4644 1.4885 1.4872 1.4865 1.542 1.1158 1.1085 1.537 1.1199 1.105 1.5371 1.107 1.1204 1.5298 1.1073 1.1059 1.1028 1.1117 1.1029 1.1118 1.1048 1.11 1.4244 1.4254 1.417 1.4185 1.4101 1.0933 1.4101 1.0932 1.0953 1.107 1.1 1.1075 1.0999 1.1079 1.1075 -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 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 10 12 14 15 6 6 7 5 5 5 9 9 21 5 5 5 10 10 23 5 5 5 11 11 25 6 6 6 12 12 27 1 1 1 7 7 29 1 1 1 8 8 31 2 2 2 9 9 33 2 2 14 3 3 13 4 4 13 14 14 18 15 15 18 16 16 17 3 3 3 38 38 39 4 4 4 41 41 42 1 2 3 4 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 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 11 13 19 20 7 8 8 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 14 15 15 13 16 16 13 17 17 18 35 35 18 36 36 17 37 37 38 39 40 39 40 40 41 42 43 42 43 43 109.3772 117.3084 117.3071 117.0717 112.7785 111.8637 109.4996 112.7291 112.1805 107.2725 109.0626 108.3711 106.9821 110.1029 111.1669 109.5676 109.2407 108.9712 107.7337 110.1109 108.8704 111.6576 109.3065 108.9447 107.8986 112.321 109.2399 110.904 109.1606 107.8252 107.2446 111.4142 105.4243 109.5806 111.1721 109.4537 109.7219 111.2432 105.5071 109.6279 111.2672 109.4196 109.7066 106.3298 108.943 108.8675 111.929 111.4425 109.2248 122.7025 118.2363 118.9296 115.2077 124.1003 120.6894 115.2716 124.2635 120.4648 119.298 120.8642 119.8353 119.4306 120.7989 119.7689 121.182 119.4056 119.4123 111.2013 105.0693 111.4867 109.7379 109.6108 109.6382 104.9614 111.5295 111.3754 109.6487 109.6949 109.5322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 11 11 10 10 10 13 13 13 12 12 19 19 14 14 14 20 20 15 15 15 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 2 2 15 15 2 2 14 14 3 3 13 13 4 4 13 13 14 14 35 35 15 15 36 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 11 11 11 12 12 12 13 13 14 14 19 19 19 15 15 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 29 30 8 31 32 9 33 34 14 15 13 16 38 39 40 13 17 41 42 43 9 21 22 9 21 22 10 23 24 10 23 24 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 1 29 30 1 29 30 1 29 30 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 3 16 3 16 4 17 4 17 18 35 18 35 18 36 18 36 17 37 17 37 16 37 16 -57.4954 -178.2027 63.7832 57.6152 178.3939 -63.5406 167.0847 -72.1184 46.9065 64.3148 -119.9046 175.4133 -3.9971 -58.6245 -177.2823 64.0304 -177.4272 2.6643 178.6444 -62.6977 60.0114 -73.8258 49.7599 166.9586 162.2157 -74.1987 43.0001 177.0446 -61.7555 57.21 -57.7033 63.4965 -177.5379 -176.2954 -56.4777 62.5468 57.9262 177.7439 -63.2315 179.9689 -58.7604 59.2361 54.6721 175.9428 -66.0607 -61.4554 59.8154 177.8119 58.2485 175.5237 -63.1041 -64.096 53.1793 174.5515 178.444 -64.2808 57.0914 -58.6258 -175.9561 62.6519 -178.1788 64.4909 -56.9011 64.1406 -53.1897 -174.5817 -66.6887 174.4553 51.8077 171.995 53.139 -69.5086 55.8023 -63.0537 174.2987 -3.673 175.7593 -179.4256 0.0067 4.7893 -175.2984 -179.2672 0.645 178.8278 -0.6002 -0.5519 -179.9799 179.1605 -0.3769 -0.7435 179.7191 0.4566 -179.6292 179.8906 -0.1952 0.1872 -179.727 179.7294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.16479999999984 AuxInfo=1/0/N:19,20,18,9,16,17,6,7,8,12,10,11,14,15,13,5,3,4,1,2/E:(1,2)(5,6)(8,9)(11,12)(13,14)(17,18)/CRV:3.3,5.3,6.3,13.3,14.3,15.3/rA:43OOOONCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s7;s1s8;s2s9;s2;s3s13;s4s13;s14;s15;s16s17;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13234 0.85942 0.94514 0.88296 1.29951 1.10562 1.02861 0.45037 0.32954 0.20368 1.13227 0.85942 0.94068 0.90137 1.24174 1.02728 1.18422 0.39446 0.18587 0.37544 1.13227 0.85940 0.94125 0.89612 1.18257 1.12163 1.15043 0.35347 0.32525 0.30437 1.13227 0.85937 0.94007 0.91085 1.18797 1.14648 1.11725 0.37294 0.31579 0.28878 1.15954 0.83072 0.83923 0.79034 1.01743 0.98815 0.96351 0.21624 0.15982 0.13316 1.17436 0.81413 0.73362 0.63812 0.82847 0.88973 0.90345 0.10267 0.16253 0.11485 1.17431 0.81415 0.73126 0.62982 0.90089 0.82617 0.91384 0.07654 0.08501 0.17798 1.17434 0.81418 0.73411 0.60886 0.88407 0.93062 0.81762 0.09101 0.18678 0.11156 1.17425 0.81414 0.72474 0.62238 0.87525 0.91434 0.88921 0.08777 0.22063 0.11294 1.17438 0.81412 0.74504 0.61200 0.88293 0.95720 0.75921 0.11405 0.20016 0.08617 1.17439 0.81414 0.74692 0.59873 0.91122 0.79756 0.88937 0.13135 0.10288 0.15585 1.17441 0.81408 0.74628 0.63611 0.83734 0.82509 0.92765 0.06911 0.11905 0.18856 1.17425 0.81387 0.75765 0.32385 0.89051 0.82269 0.87846 0.16063 -0.01185 0.11094 1.17438 0.81389 0.77378 0.29151 0.85157 0.82266 0.88997 0.11147 -0.01669 0.03171 1.17438 0.81389 0.77387 0.30494 0.80044 0.96587 0.79759 0.08305 -0.05425 0.06336 1.17425 0.81412 0.74312 0.52171 0.87128 0.90238 0.89340 0.23697 0.02159 0.20593 1.17425 0.81411 0.74350 0.51775 0.86600 0.91782 0.88244 0.20207 0.12713 0.14318 1.17436 0.81409 0.75018 0.53981 0.82842 0.93580 0.86078 0.14248 0.08664 0.09006 1.17433 0.81426 0.75156 0.68067 0.84942 0.98383 0.81704 0.12751 0.22746 0.11041 1.17433 0.81424 0.75072 0.68683 0.95654 0.81155 0.88294 0.19901 0.11455 0.15732 0.51460 0.27720 0.51553 0.28093 0.51197 0.28966 0.51008 0.25963 0.51287 0.27981 0.51268 0.29474 0.51250 0.25851 0.50409 0.23594 0.51694 0.27919 0.51553 0.29047 0.51651 0.27449 0.51555 0.29038 0.51685 0.26950 0.51434 0.26025 0.51961 0.23539 0.51967 0.23449 0.51832 0.26045 0.51625 0.25559 0.51425 0.24206 0.51742 0.26088 0.51423 0.24058 0.51840 0.26243 0.51580 0.25224 1.8405 0.4923 1.6671 2.5316 -122.4629 -115.8847 -110.7307 6.4988 13.1049 -12.8245 -6.1035 0.4748 5.6288 6.4988 13.1049 -12.8245 98.0144 -12.1388 1.1252 33.1165 -41.9253 41.1288 4.2184 9.6179 -12.3928 2.8612 -4883.9375 -1589.5824 -1421.9992 357.0110 310.3210 312.3023 123.9547 157.1925 90.5628 -1174.7761 -959.8742 -496.4669 -37.8791 110.8323 85.3878 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 0 258.16479999999984 AuxInfo=1/0/N:19,20,18,9,16,17,6,7,8,12,10,11,14,15,13,5,3,4,1,2/E:(1,2)(5,6)(8,9)(11,12)(13,14)(17,18)/CRV:3.3,5.3,6.3,13.3,14.3,15.3/rA:43OOOONCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s7;s1s8;s2s9;s2;s3s13;s4s13;s14;s15;s16s17;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.928511 0.000000 9.445866 2.782781 0.000000 7.341326 2.688991 4.777604 0.000000 2.916060 4.320754 6.742243 5.193722 0.000000 4.319744 2.981854 5.442751 3.953874 1.488503 0.000000 2.487258 4.627347 7.044918 5.575769 1.487219 2.478234 0.000000 2.484365 5.353531 7.905227 5.578176 1.486490 2.464401 2.428449 0.000000 5.333071 2.417940 4.334074 4.398544 2.523280 1.541970 3.145245 3.823713 0.000000 1.473306 6.152127 8.489780 7.034745 2.478997 3.826300 1.536976 2.862518 4.480150 0.000000 1.472722 6.710130 9.208469 7.038261 2.478639 3.817433 2.864802 1.537115 4.974167 2.404026 0.000000 6.728219 1.491122 2.996329 3.749587 3.879827 2.551413 4.510726 4.997254 1.529788 5.934554 6.307760 0.000000 8.173498 1.400255 2.390548 2.388885 5.584636 4.173294 5.948431 6.465574 3.719722 7.483283 7.896834 2.469813 0.000000 9.405720 2.478877 1.406758 3.699704 6.740459 5.336219 7.091515 7.723536 4.577257 8.607075 9.129572 3.156006 1.424401 0.000000 8.384425 2.425090 3.703046 1.402774 5.996205 4.616684 6.382509 6.600484 4.611023 7.901998 8.078341 3.549933 1.425401 2.454584 0.000000 10.640218 3.764481 2.494431 4.237438 8.009527 6.574211 8.380257 8.886591 5.939274 9.909585 10.337157 4.493429 2.469267 1.417042 2.837299 0.000000 9.748967 3.728630 4.237880 2.494067 7.395797 6.007193 7.788560 7.932272 5.967683 9.302970 9.423504 4.781591 2.468620 2.833748 1.418477 2.456731 0.000000 10.777677 4.231590 3.757494 3.757126 8.277887 6.841991 8.667524 8.963244 6.511511 10.202607 10.453128 5.146447 2.834081 2.439645 2.442547 1.410066 1.410078 0.000000 10.818998 4.242664 1.464517 6.103147 8.122793 6.857186 8.395951 9.321334 5.659270 9.800867 10.595631 4.362598 3.729397 2.452360 4.904586 2.877211 5.130663 4.285354 0.000000 7.924683 4.150379 6.102337 1.464434 6.128057 5.047462 6.486011 6.212886 5.733441 7.837875 7.617981 5.176737 3.726999 4.899486 2.445846 5.127614 2.871446 4.280775 7.346591 0.000000 4.586809 2.587509 5.311968 3.038168 2.171350 1.115821 2.700994 2.874451 2.178670 4.159144 4.273794 2.752462 3.662624 4.973763 3.871940 6.121813 5.266370 6.227093 6.770424 4.080080 0.000000 4.818494 3.427645 5.720261 4.039286 2.103375 1.108482 3.399590 2.551522 2.164212 4.577632 3.994458 2.792678 4.389720 5.521972 4.703373 6.661557 6.005034 6.853221 7.109548 5.021969 1.787820 0.000000 2.775776 4.536922 7.116770 5.043445 2.160729 2.776352 1.119885 2.729385 3.628898 2.179646 3.301657 4.763488 5.742804 6.978207 5.974869 8.176584 7.336542 8.315352 8.503559 5.801811 2.530904 3.694710 0.000000 3.429855 4.271850 6.425725 5.695002 2.129258 2.709683 1.105030 3.391433 2.794633 2.165102 3.855740 4.139213 5.645396 6.643220 6.288285 7.984025 7.689793 8.423678 7.701036 6.767556 2.968602 3.752625 1.796972 0.000000 3.432228 5.545766 7.969113 5.690993 2.121237 2.676163 3.387874 1.107035 3.994160 3.854970 2.171047 5.006632 6.550761 7.763164 6.659203 8.875629 7.932227 8.936299 9.361758 6.299301 3.230991 2.285674 3.743349 4.227591 0.000000 2.768545 5.320820 8.020571 5.055592 2.166609 2.773062 2.734500 1.120382 4.268064 3.298304 2.176279 5.259015 6.313231 7.661200 6.228610 8.730559 7.506090 8.648363 9.472797 5.486492 2.734879 2.897952 2.556717 3.751887 1.800875 0.000000 5.494098 3.384286 4.840633 5.384529 2.765723 2.174623 3.563494 4.023279 1.107276 4.643369 4.999439 2.162924 4.590450 5.275774 5.543616 6.632732 6.851513 7.302681 6.031139 6.698303 3.092478 2.486796 4.290656 3.212936 4.037543 4.706453 0.000000 5.258419 2.587570 4.382643 4.762095 2.794576 2.194874 2.859619 4.234778 1.105870 4.174744 5.203689 2.144513 3.969118 4.755745 4.938595 6.154409 6.296935 6.794710 5.650969 6.108592 2.567062 3.093753 3.326031 2.166479 4.647488 4.625625 1.781858 0.000000 2.061819 6.651652 8.940247 7.516786 3.443386 4.657281 2.191542 3.843725 5.203606 1.102813 3.331501 6.603251 7.966836 9.068664 8.374843 10.356347 9.752334 10.645590 10.216121 8.278035 4.823071 5.507544 2.486383 2.545915 4.886497 4.081398 5.457506 4.706454 0.000000 2.122352 6.502263 8.629284 7.681624 2.751993 4.119417 2.176317 3.279686 4.529123 1.111719 2.681692 6.050159 7.876598 8.899949 8.440754 10.253302 9.857601 10.665823 9.875000 8.592518 4.693282 4.792494 3.099174 2.477387 4.078036 3.991400 4.430915 4.248351 1.810957 0.000000 2.062512 7.519665 10.084978 7.525087 3.444016 4.646179 3.848441 2.192963 5.922406 3.332533 1.102947 7.171599 8.624473 9.905714 8.660161 11.049894 9.950723 11.055631 11.494271 7.922227 4.993673 4.668383 4.089036 4.888902 2.554943 2.483622 5.971393 6.218182 4.112267 3.669107 0.000000 2.122518 7.043860 9.353502 7.681494 2.747600 4.106741 3.277076 2.176070 5.027986 2.680229 1.111817 6.423001 8.278063 9.416870 8.607242 10.675220 9.971128 10.908937 10.682858 8.383305 4.794502 4.216901 3.990300 4.074218 2.481956 3.096781 4.809060 5.286494 3.668501 2.475652 1.810977 0.000000 7.519847 2.124544 2.383150 4.613181 4.709524 3.519403 5.238379 5.928978 2.196198 6.593786 7.148032 1.104824 2.837708 3.015768 4.140123 4.368976 5.212280 5.288947 3.575245 6.060359 3.798940 3.777184 5.582952 4.684203 5.935335 6.276670 2.484972 2.526545 7.212517 6.585359 8.065875 7.151934 0.000000 7.066187 2.127452 3.426944 3.654772 4.168353 2.763362 5.075384 5.036759 2.194058 6.464180 6.433301 1.110007 2.660471 3.345765 3.476199 4.495955 4.599838 5.006126 4.724497 4.968941 3.004615 2.549152 5.312866 4.898906 4.815594 5.283840 2.586549 3.084148 7.238317 6.577150 7.192086 6.541467 1.805651 0.000000 11.584972 4.661826 2.775862 5.330662 8.913603 7.487840 9.275595 9.850600 6.715622 10.791332 11.284348 5.245089 3.463612 2.189247 3.930513 1.093284 3.441961 2.171975 2.563202 6.195284 7.107807 7.572818 9.125769 8.804876 9.821342 9.748692 7.317957 6.892778 11.226564 11.076472 12.028725 11.567336 4.924250 5.265629 0.000000 10.107671 4.611441 5.331039 2.776752 7.922851 6.593711 8.317243 8.289008 6.759900 9.793544 9.771317 5.676400 3.463182 3.926877 2.189789 3.441424 1.093210 2.171211 6.197996 2.556880 5.773655 6.531261 7.766088 8.331558 8.274077 7.743104 7.664869 7.117238 10.229535 10.424341 10.195795 10.399341 6.204887 5.419920 4.335057 0.000000 11.812439 5.326569 4.655241 4.654987 9.341214 7.904450 9.735830 9.976980 7.599029 11.268573 11.476200 6.218664 3.929368 3.431065 3.433638 2.168995 2.169078 1.095288 4.938729 4.933680 7.272039 7.872777 9.349917 9.506044 9.922015 9.622985 8.372847 7.888322 11.700196 11.749482 12.042650 11.950827 6.322905 6.026737 2.491768 2.490754 0.000000 11.350447 4.704574 2.131428 6.338740 8.757974 7.503501 8.894857 9.954813 6.372447 10.312142 11.229665 5.111916 4.060688 2.754198 5.086734 2.849081 5.136524 4.178334 1.107033 7.487883 7.283538 7.835275 8.895117 8.179055 10.073343 10.016261 6.858099 6.246829 10.635217 10.462157 12.122034 11.389596 4.425338 5.540961 2.372834 6.154364 4.704769 0.000000 10.805277 4.648387 2.047580 6.820276 8.153618 7.004531 8.379020 9.441313 5.655673 9.698007 10.619024 4.538281 4.435408 3.329189 5.729753 3.950577 6.112470 5.352886 1.100037 8.142203 7.053517 7.316693 8.604623 7.592061 9.507315 9.701918 5.878973 5.552342 10.095165 9.664529 11.572981 10.610819 3.579065 5.018847 3.656829 7.194872 6.035641 1.805030 0.000000 11.448641 4.813180 2.135337 6.433796 8.658549 7.330049 9.085947 9.777369 6.191530 10.504793 11.101253 4.794989 4.136057 2.797205 5.175197 2.875256 5.220483 4.235856 1.107531 7.602512 7.282593 7.424590 9.213889 8.462114 9.699785 9.940057 6.483626 6.351541 10.998251 10.556301 11.959346 11.163056 4.038630 4.916219 2.343230 6.243703 4.751109 1.809740 1.804332 0.000000 7.165843 4.548590 6.821190 2.046014 5.671874 4.800150 5.997858 5.553664 5.742642 7.235108 6.877904 5.470189 4.434001 5.726237 3.322695 6.110525 3.945068 5.348847 8.143679 1.099949 3.813157 4.785124 5.244277 6.435801 5.694866 4.708868 6.688897 6.110960 7.667647 8.054094 7.086434 7.722326 6.453881 5.287395 7.193312 3.650166 6.030842 8.334481 8.860951 8.453002 0.000000 8.624277 4.716988 6.411769 2.136072 6.725596 5.582033 7.267742 6.716174 6.258189 8.611879 8.158561 5.570261 4.117312 5.145879 2.781833 5.188164 2.858895 4.207771 7.582707 1.107895 4.738304 5.348064 6.667395 7.580366 6.628572 6.036410 7.133065 6.776006 9.137884 9.311452 8.399247 8.877886 6.423209 5.153732 6.209045 2.338100 4.722451 7.774101 8.435651 7.679868 1.804675 0.000000 8.576726 4.632945 6.360129 2.133839 6.913316 5.868206 7.084570 7.067758 6.446532 8.430023 8.418543 5.844932 4.076553 5.106863 2.760168 5.163498 2.854470 4.197433 7.508929 1.107465 4.836988 5.973900 6.307197 7.291713 7.257779 6.294922 7.468048 6.676761 8.750695 9.237096 8.734983 9.223424 6.641060 5.766430 6.184294 2.364057 4.722744 7.486501 8.350213 7.816849 1.804835 1.809515 0.000000 0.6080169 0.1371348 0.1175194 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= 239 240 240 242 242 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 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 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 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 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= 11673 LenP2D= 36292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.95D-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= 234 235 235 235 235 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -939.454771982938 -939.542662833665 -0.087890850727 -939.712161550159 -0.169498716494 -939.723848505091 -0.011686954932 -939.734541343193 -0.010692838102 -939.735415957875 -0.000874614682 -939.735467097627 -0.000051139752 -939.735471966981 -0.000004869354 -939.735380060823 0.000091906158 -939.735380347949 -0.000000287126 -939.735380433899 -0.000000085950 -939.735380595693 -0.000000161794 -939.735380610154 -0.000000014461 -939.735380610541 -0.000000000387 -939.735380610578 -0.000000000037 -939.735380610564 0.000000000015 -939.735380611 16 9.359870742304e+02 -5.578235404468e+03 2.010845401479e+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. 7.24092729e-01 1.93681919e-01 6.55878373e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 7 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 -0.005079311 0.018068479 0.006433702 0.009876607 0.001348505 -0.007102435 0.002825626 -0.012354871 0.000510089 -0.004887924 -0.003824063 -0.010352804 0.011679891 0.005709915 0.013835578 -0.011683539 -0.003136897 -0.005348954 -0.005368741 -0.009351289 -0.013060145 -0.007202549 -0.008982830 -0.005814526 -0.006876153 0.000911041 -0.004356734 0.005389591 0.006646452 -0.003242681 0.000059260 0.001166419 0.010452805 0.001299235 -0.016091156 -0.011610123 0.006205903 0.015401894 0.001414510 -0.008828621 0.003133299 -0.007958920 0.006995594 -0.006964294 0.006797960 0.003514854 -0.000641558 0.004706432 -0.003129390 0.004172143 -0.003653221 0.004151365 0.010599000 0.004398585 -0.003339590 -0.012834162 -0.004962593 -0.005361502 -0.011886937 -0.005071287 0.000049430 0.003511635 0.000847815 -0.001628883 0.001889032 -0.001207927 0.001294768 0.001319203 0.004905211 -0.004644264 0.003110654 0.006344086 -0.000011010 0.001382602 -0.001394119 0.002981866 0.003727993 0.000083110 -0.000229406 -0.000808616 0.003599491 0.003831480 -0.007117783 0.005649671 0.002900024 -0.001923246 -0.006464403 0.001031604 -0.004040962 -0.005198159 -0.000802319 -0.006851456 0.002958077 -0.000971147 -0.006642204 0.000384173 -0.004972871 -0.003238859 0.006212738 -0.002267445 -0.002606027 0.002435111 0.003959745 0.000181609 0.005463505 -0.002462506 0.005716023 -0.002317574 0.000844448 0.002606005 0.001099175 0.007656346 0.003554061 0.001347488 0.005435025 -0.000039726 0.006544873 0.000429775 0.003396539 0.008734367 -0.002514556 0.007040731 -0.004115105 -0.004663490 0.008660597 0.001477306 0.004512778 0.006083106 -0.003404148 0.018068479 0.006106323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -939.752168384070 -939.752192605266 -0.000024221197 -939.752192303684 0.000000301583 -939.752192767687 -0.000000464003 -939.752192786888 -0.000000019200 -939.752192793540 -0.000000006652 -939.752192793749 -0.000000000210 -939.752192793793 -0.000000000044 -939.752192794 8 9.352098570370e+02 -5.336629288332e+03 1.890658236269e+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 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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 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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 1.13243 0.85935 0.94986 0.90123 1.21747 1.15005 1.03310 0.42366 0.33500 0.24692 1.13232 0.85941 0.94016 0.91826 1.08708 1.23307 1.11123 0.29026 0.35907 0.34763 1.13232 0.85937 0.94326 0.90691 1.12243 0.99497 1.31314 0.31529 0.21122 0.47971 1.13234 0.85934 0.94662 0.90421 1.10857 1.01213 1.30508 0.32884 0.18298 0.47063 1.15943 0.83085 0.83205 0.76298 0.91451 1.09017 0.99562 0.09466 0.27211 0.13982 1.17434 0.81420 0.73291 0.62956 0.78800 0.89733 0.94302 0.01442 0.13312 0.20235 1.17432 0.81420 0.73337 0.61035 0.89392 0.93641 0.80790 0.07343 0.19400 0.09709 1.17433 0.81419 0.73399 0.60353 0.85806 0.84637 0.92887 0.05141 0.13746 0.19745 1.17427 0.81416 0.72609 0.62096 0.85608 0.88605 0.92905 0.05444 0.14222 0.21970 1.17441 0.81415 0.74430 0.61410 0.83425 0.80831 0.94269 0.08391 0.11792 0.18926 1.17441 0.81414 0.74416 0.61261 0.90093 0.94734 0.73674 0.12297 0.18397 0.08041 1.17445 0.81411 0.74600 0.63609 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0.51201 0.26886 0.51317 0.24249 0.51196 0.27062 0.51154 0.26633 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 O N 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 -0.249061 -0.278487 -0.278623 -0.250731 -0.092189 -0.329238 -0.334990 -0.345656 -0.423020 -0.323309 -0.317694 -0.268808 0.110624 0.257071 0.229189 -0.368955 -0.362549 -0.237734 -0.534577 -0.538320 0.236225 0.184071 0.192308 0.205855 0.207717 0.186817 0.207657 0.217187 0.211594 0.189921 0.209474 0.190169 0.239343 0.185108 0.239483 0.241825 0.220627 0.225430 0.243212 0.219134 0.244340 0.217422 0.222136 0.00000 1.77061336e+00 2.41146698e-01 6.22992067e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5004 0.6129 1.5835 4.8101 -121.0008 -100.1361 -120.4142 -3.8596 -4.0891 -0.5765 -7.1504 13.7142 -6.5638 -3.8596 -4.0891 -0.5765 276.9571 17.9376 -5.6121 43.6655 -43.7792 37.4741 -14.4514 -8.2785 -14.0988 -21.7938 -9867.9931 -1763.7535 -457.3234 -394.6052 -180.2077 -237.9453 57.1905 116.7374 108.2427 -1667.7868 -1651.4549 -417.7085 89.7442 33.8621 -84.9355 0 -939.7521928 8.897E-9 1.676E-5 -5.3161566,10.1961991,-4.8800424,-2.8694831,-3.0401378,-0.4286393 C01 [X(C15H23N1O4)] 1.7706134 0.2411467 0.6229921 @ 0.000011647 0.000006705 -0.000003262 -0.000083107 -0.000011174 0.000010446 0.000000101 0.000035819 -0.000030365 0.000009567 0.000012970 0.000018347 -0.000014191 0.000046121 0.000015954 -0.000004933 -0.000012170 -0.000011864 -0.000001708 -0.000011994 0.000017023 0.000026165 -0.000033663 -0.000011875 -0.000006211 -0.000007222 0.000005693 -0.000002288 0.000009802 0.000012578 -0.000028423 0.000004204 -0.000002904 0.000021469 -0.000023067 -0.000038778 0.000069147 0.000030130 0.000005086 -0.000022805 -0.000071187 0.000033187 -0.000021833 -0.000010031 -0.000018666 0.000014412 0.000008887 -0.000001791 -0.000008697 0.000011015 -0.000005163 -0.000001895 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AuxInfo=1/0/N:19,20,18,9,16,17,6,7,8,12,10,11,14,15,13,5,3,4,1,2/E:(1,2)(5,6)(8,9)(11,12)(13,14)(17,18)/CRV:3.3,5.3,6.3,13.3,14.3,15.3/rA:43OOOONCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s7;s1s8;s2s9;s2;s3s13;s4s13;s14;s15;s16s17;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000232613 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:19,20,18,9,16,17,6,7,8,12,10,11,14,15,13,5,3,4,1,2/E:(1,2)(5,6)(8,9)(11,12)(13,14)(17,18)/CRV:3.3,5.3,6.3,13.3,14.3,15.3/rA:43OOOONCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s7;s1s8;s2s9;s2;s3s13;s4s13;s14;s15;s16s17;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14167.inp" -scrdir="/scratch/" chk=000232613-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232613 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 16 14 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 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 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 2 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| 0.000212 0.000061 0.092077 0.026362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.156241e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1571.0089982884 246 572 246 76 76 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 0 258.16479999999984 AuxInfo=1/0/N:19,20,18,9,16,17,6,7,8,12,10,11,14,15,13,5,3,4,1,2/E:(1,2)(5,6)(8,9)(11,12)(13,14)(17,18)/CRV:3.3,5.3,6.3,13.3,14.3,15.3/rA:43OOOONCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s7;s1s8;s2s9;s2;s3s13;s4s13;s14;s15;s16s17;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.928511 0.000000 9.445867 2.782781 0.000000 7.341326 2.688992 4.777604 0.000000 2.916060 4.320754 6.742244 5.193722 0.000000 4.319744 2.981854 5.442752 3.953875 1.488502 0.000000 2.487258 4.627347 7.044918 5.575769 1.487219 2.478233 0.000000 2.484365 5.353531 7.905228 5.578176 1.486490 2.464400 2.428448 0.000000 5.333071 2.417941 4.334075 4.398544 2.523280 1.541970 3.145244 3.823712 0.000000 1.473306 6.152127 8.489780 7.034745 2.478997 3.826300 1.536976 2.862518 4.480149 0.000000 1.472723 6.710130 9.208470 7.038261 2.478639 3.817433 2.864802 1.537115 4.974167 2.404026 0.000000 6.728219 1.491122 2.996329 3.749586 3.879827 2.551414 4.510726 4.997254 1.529789 5.934554 6.307760 0.000000 8.173498 1.400255 2.390548 2.388885 5.584636 4.173295 5.948431 6.465574 3.719722 7.483283 7.896834 2.469813 0.000000 9.405720 2.478876 1.406758 3.699704 6.740459 5.336220 7.091515 7.723536 4.577258 8.607075 9.129571 3.156006 1.424401 0.000000 8.384425 2.425090 3.703046 1.402774 5.996205 4.616685 6.382509 6.600484 4.611024 7.901998 8.078341 3.549933 1.425401 2.454584 0.000000 10.640218 3.764481 2.494432 4.237439 8.009528 6.574212 8.380257 8.886590 5.939274 9.909585 10.337157 4.493429 2.469267 1.417042 2.837299 0.000000 9.748967 3.728631 4.237881 2.494067 7.395798 6.007194 7.788560 7.932272 5.967684 9.302970 9.423503 4.781591 2.468620 2.833749 1.418478 2.456731 0.000000 10.777676 4.231589 3.757494 3.757126 8.277887 6.841991 8.667523 8.963244 6.511512 10.202607 10.453127 5.146446 2.834080 2.439645 2.442546 1.410066 1.410078 0.000000 10.818999 4.242664 1.464517 6.103147 8.122794 6.857187 8.395952 9.321334 5.659270 9.800868 10.595631 4.362598 3.729396 2.452360 4.904586 2.877211 5.130663 4.285354 0.000000 7.924682 4.150379 6.102337 1.464434 6.128056 5.047462 6.486010 6.212885 5.733440 7.837874 7.617980 5.176736 3.726999 4.899486 2.445846 5.127615 2.871446 4.280775 7.346591 0.000000 4.586808 2.587510 5.311969 3.038168 2.171350 1.115821 2.700994 2.874451 2.178670 4.159144 4.273794 2.752462 3.662624 4.973763 3.871939 6.121813 5.266370 6.227092 6.770425 4.080079 0.000000 4.818494 3.427645 5.720262 4.039287 2.103375 1.108482 3.399590 2.551522 2.164212 4.577632 3.994457 2.792678 4.389721 5.521972 4.703374 6.661557 6.005035 6.853221 7.109549 5.021969 1.787820 0.000000 2.775776 4.536923 7.116771 5.043446 2.160729 2.776352 1.119885 2.729385 3.628898 2.179646 3.301657 4.763488 5.742805 6.978207 5.974869 8.176585 7.336542 8.315352 8.503560 5.801810 2.530904 3.694710 0.000000 3.429854 4.271850 6.425726 5.695002 2.129258 2.709682 1.105030 3.391432 2.794633 2.165101 3.855740 4.139213 5.645397 6.643220 6.288285 7.984026 7.689793 8.423678 7.701037 6.767556 2.968602 3.752624 1.796972 0.000000 3.432228 5.545766 7.969113 5.690993 2.121237 2.676163 3.387874 1.107035 3.994160 3.854971 2.171047 5.006632 6.550761 7.763164 6.659202 8.875629 7.932227 8.936298 9.361758 6.299300 3.230991 2.285674 3.743349 4.227591 0.000000 2.768545 5.320820 8.020572 5.055592 2.166608 2.773062 2.734499 1.120381 4.268063 3.298304 2.176279 5.259015 6.313231 7.661200 6.228610 8.730559 7.506090 8.648362 9.472797 5.486491 2.734879 2.897951 2.556717 3.751887 1.800875 0.000000 5.494099 3.384286 4.840633 5.384529 2.765723 2.174622 3.563494 4.023278 1.107276 4.643370 4.999438 2.162925 4.590449 5.275773 5.543616 6.632732 6.851513 7.302681 6.031139 6.698303 3.092478 2.486796 4.290656 3.212936 4.037543 4.706452 0.000000 5.258420 2.587570 4.382643 4.762095 2.794576 2.194874 2.859619 4.234778 1.105869 4.174744 5.203689 2.144514 3.969118 4.755745 4.938594 6.154409 6.296935 6.794709 5.650969 6.108592 2.567062 3.093753 3.326031 2.166479 4.647489 4.625625 1.781859 0.000000 2.061819 6.651653 8.940248 7.516787 3.443386 4.657281 2.191543 3.843726 5.203606 1.102813 3.331501 6.603252 7.966837 9.068664 8.374843 10.356348 9.752335 10.645590 10.216122 8.278035 4.823072 5.507544 2.486383 2.545915 4.886497 4.081398 5.457506 4.706455 0.000000 2.122352 6.502264 8.629285 7.681625 2.751993 4.119417 2.176317 3.279686 4.529123 1.111719 2.681692 6.050159 7.876599 8.899949 8.440754 10.253303 9.857601 10.665823 9.875000 8.592518 4.693282 4.792494 3.099174 2.477387 4.078036 3.991401 4.430916 4.248352 1.810957 0.000000 2.062513 7.519666 10.084979 7.525087 3.444016 4.646179 3.848441 2.192964 5.922406 3.332533 1.102947 7.171599 8.624474 9.905714 8.660161 11.049894 9.950723 11.055630 11.494271 7.922226 4.993674 4.668383 4.089036 4.888902 2.554944 2.483622 5.971394 6.218182 4.112267 3.669107 0.000000 2.122519 7.043860 9.353502 7.681494 2.747599 4.106741 3.277075 2.176070 5.027985 2.680230 1.111816 6.423001 8.278063 9.416870 8.607242 10.675220 9.971128 10.908936 10.682859 8.383304 4.794502 4.216900 3.990300 4.074218 2.481956 3.096781 4.809060 5.286494 3.668501 2.475652 1.810977 0.000000 7.519847 2.124544 2.383150 4.613181 4.709524 3.519403 5.238380 5.928978 2.196199 6.593787 7.148032 1.104825 2.837708 3.015768 4.140123 4.368977 5.212281 5.288947 3.575245 6.060360 3.798941 3.777185 5.582952 4.684204 5.935335 6.276670 2.484972 2.526545 7.212517 6.585360 8.065875 7.151934 0.000000 7.066186 2.127452 3.426944 3.654772 4.168353 2.763362 5.075383 5.036758 2.194058 6.464179 6.433300 1.110006 2.660471 3.345765 3.476199 4.495955 4.599838 5.006126 4.724498 4.968941 3.004614 2.549152 5.312865 4.898905 4.815594 5.283839 2.586548 3.084148 7.238316 6.577150 7.192085 6.541467 1.805651 0.000000 11.584972 4.661826 2.775862 5.330663 8.913604 7.487841 9.275595 9.850600 6.715623 10.791332 11.284348 5.245089 3.463612 2.189247 3.930513 1.093284 3.441961 2.171976 2.563202 6.195284 7.107807 7.572818 9.125769 8.804876 9.821342 9.748692 7.317957 6.892778 11.226565 11.076473 12.028726 11.567336 4.924250 5.265630 0.000000 10.107671 4.611441 5.331040 2.776752 7.922851 6.593712 8.317243 8.289008 6.759900 9.793544 9.771317 5.676399 3.463182 3.926878 2.189789 3.441424 1.093210 2.171212 6.197997 2.556880 5.773655 6.531262 7.766088 8.331558 8.274077 7.743104 7.664869 7.117238 10.229535 10.424342 10.195795 10.399341 6.204888 5.419921 4.335057 0.000000 11.812438 5.326568 4.655242 4.654986 9.341213 7.904450 9.735830 9.976980 7.599029 11.268572 11.476199 6.218663 3.929368 3.431065 3.433638 2.168995 2.169078 1.095289 4.938730 4.933680 7.272039 7.872777 9.349917 9.506044 9.922014 9.622985 8.372846 7.888321 11.700196 11.749482 12.042650 11.950826 6.322906 6.026737 2.491768 2.490754 0.000000 11.350446 4.704573 2.131427 6.338739 8.757974 7.503500 8.894857 9.954812 6.372447 10.312142 11.229664 5.111916 4.060687 2.754197 5.086733 2.849080 5.136524 4.178334 1.107033 7.487882 7.283538 7.835275 8.895117 8.179055 10.073342 10.016260 6.858099 6.246828 10.635217 10.462157 12.122033 11.389596 4.425337 5.540961 2.372834 6.154363 4.704769 0.000000 10.805276 4.648387 2.047579 6.820276 8.153618 7.004531 8.379020 9.441312 5.655673 9.698007 10.619023 4.538281 4.435407 3.329188 5.729752 3.950577 6.112470 5.352886 1.100037 8.142202 7.053517 7.316693 8.604623 7.592061 9.507314 9.701918 5.878973 5.552342 10.095165 9.664530 11.572981 10.610818 3.579065 5.018846 3.656829 7.194872 6.035640 1.805031 0.000000 11.448641 4.813180 2.135337 6.433796 8.658550 7.330049 9.085947 9.777369 6.191531 10.504793 11.101253 4.794989 4.136057 2.797205 5.175196 2.875256 5.220483 4.235856 1.107531 7.602512 7.282594 7.424590 9.213889 8.462114 9.699785 9.940057 6.483626 6.351541 10.998252 10.556301 11.959346 11.163056 4.038630 4.916219 2.343230 6.243703 4.751109 1.809741 1.804332 0.000000 7.165842 4.548590 6.821190 2.046013 5.671874 4.800150 5.997858 5.553663 5.742642 7.235108 6.877904 5.470188 4.434001 5.726237 3.322695 6.110525 3.945068 5.348847 8.143679 1.099948 3.813156 4.785124 5.244276 6.435800 5.694866 4.708868 6.688896 6.110960 7.667647 8.054094 7.086434 7.722325 6.453881 5.287394 7.193312 3.650166 6.030842 8.334480 8.860950 8.453002 0.000000 8.624276 4.716988 6.411769 2.136072 6.725595 5.582034 7.267741 6.716174 6.258190 8.611878 8.158561 5.570261 4.117312 5.145880 2.781833 5.188165 2.858895 4.207771 7.582707 1.107895 4.738303 5.348064 6.667394 7.580365 6.628572 6.036410 7.133064 6.776006 9.137884 9.311452 8.399247 8.877885 6.423209 5.153732 6.209045 2.338100 4.722451 7.774101 8.435651 7.679868 1.804674 0.000000 8.576726 4.632946 6.360129 2.133840 6.913316 5.868206 7.084570 7.067757 6.446532 8.430023 8.418542 5.844932 4.076554 5.106864 2.760169 5.163498 2.854471 4.197433 7.508930 1.107466 4.836988 5.973901 6.307197 7.291713 7.257779 6.294921 7.468048 6.676761 8.750695 9.237097 8.734983 9.223423 6.641060 5.766430 6.184295 2.364058 4.722744 7.486501 8.350213 7.816850 1.804835 1.809514 0.000000 C15H23NO4 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 0 258.16479999999984 AuxInfo=1/0/N:19,20,18,9,16,17,6,7,8,12,10,11,14,15,13,5,3,4,1,2/E:(1,2)(5,6)(8,9)(11,12)(13,14)(17,18)/CRV:3.3,5.3,6.3,13.3,14.3,15.3/rA:43OOOONCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s7;s1s8;s2s9;s2;s3s13;s4s13;s14;s15;s16s17;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6080169 0.1371348 0.1175194 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= 11673 LenP2D= 36292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.95D-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 -939.477837138931 -939.556254967806 -0.078417828875 -939.725087564023 -0.168832596217 -939.737651010514 -0.012563446491 -939.751098702610 -0.013447692096 -939.752079651570 -0.000980948961 -939.752139359330 -0.000059707759 -939.752146330221 -0.000006970891 -939.752121462161 0.000024868060 -939.752124571749 -0.000003109588 -939.752123431761 0.000001139987 -939.752125007622 -0.000001575861 -939.752125033571 -0.000000025949 -939.752125034093 -0.000000000523 -939.752125034167 -0.000000000074 -939.752125034133 0.000000000034 -939.752125034 16 9.352102189639e+02 -5.336629797718e+03 1.890658455431e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203548 IEndB= 203548 NGot= 402653184 MDV= 402527039 LenX= 402527039 LenY= 402466082 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 3.13D+02 8.16D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.33D+02 2.74D+00. 129 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 6.00D-01 7.17D-02. 129 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 3.11D-04 1.78D-03. 70 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.43D-08 1.26D-05. 6 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.69D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 8.90D-16 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 594 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.116 8.705 202.651 0.176 -2.614 126.162 357.055 8.579 358.852 5.823 -2.701 208.637 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4506.400S 2017-12-20T03:14:39.000+01:00 -18.79406 -18.78919 -18.76384 -18.74725 -13.98039 -9.96337 -9.96208 -9.95312 -9.95090 -9.94875 -9.93429 -9.92857 -9.92782 -9.91066 -9.90796 -9.90707 -9.90261 -9.90215 -9.90135 -9.88482 -0.97288 -0.96595 -0.93531 -0.92020 -0.82561 -0.77064 -0.70623 -0.68649 -0.68551 -0.67638 -0.63973 -0.63473 -0.61908 -0.57614 -0.57251 -0.54177 -0.53435 -0.51540 -0.49063 -0.48531 -0.45606 -0.44886 -0.43869 -0.43597 -0.41631 -0.41293 -0.40990 -0.40886 -0.40469 -0.40145 -0.39454 -0.38905 -0.37708 -0.36638 -0.36421 -0.35689 -0.35064 -0.34300 -0.33634 -0.33155 -0.31554 -0.31044 -0.30327 -0.29886 -0.29646 -0.28967 -0.28308 -0.27594 -0.26959 -0.25805 -0.24501 -0.21831 -0.19142 -0.19109 -0.17945 -0.15590 -0.02967 -0.01797 0.02292 0.05149 0.06258 0.07534 0.08791 0.09126 0.09314 0.09726 0.10447 0.10995 0.11425 0.11834 0.12943 0.13541 0.13710 0.14493 0.15259 0.15374 0.15522 0.15989 0.16285 0.16590 0.16710 0.16870 0.17261 0.17655 0.18325 0.18406 0.18954 0.19509 0.20597 0.20734 0.21242 0.21650 0.21953 0.22188 0.22641 0.23281 0.23433 0.23730 0.24779 0.25270 0.26032 0.26646 0.28400 0.28933 0.29385 0.30043 0.30241 0.30912 0.31449 0.31946 0.32407 0.33164 0.33395 0.33806 0.35115 0.35876 0.36386 0.36642 0.37162 0.37759 0.38137 0.38743 0.39715 0.39843 0.40368 0.40648 0.41334 0.42576 0.42968 0.43547 0.44281 0.45215 0.45856 0.47176 0.47387 0.48458 0.49421 0.51135 0.52513 0.53711 0.54455 0.59179 0.60512 0.61472 0.62484 0.63781 0.65408 0.66805 0.69221 0.71607 0.74263 0.76650 0.78406 0.79458 0.81537 0.82915 0.84118 0.84679 0.85349 0.86811 0.88676 0.89626 0.90165 0.91289 0.92758 0.93193 0.95055 0.96838 0.97185 0.99834 1.00506 1.00584 1.01083 1.03465 1.03781 1.04837 1.06365 1.06723 1.07126 1.08130 1.08835 1.11327 1.12055 1.13150 1.13415 1.14297 1.15330 1.15935 1.16534 1.19659 1.19888 1.23229 1.24588 1.27309 1.28002 1.30450 1.34569 1.34659 1.41204 1.44588 1.49760 1.57939 1.71857 1.76494 1.79316 1.83069 22.27330 22.47159 22.51039 22.51878 22.53171 22.55395 22.56377 22.59698 22.60527 22.63034 22.64867 22.66285 22.68445 22.69748 22.78172 31.55685 41.53412 41.55032 41.57521 41.58416 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 O N 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 -0.249082 -0.278433 -0.278682 -0.250659 -0.092092 -0.329218 -0.334974 -0.345730 -0.423053 -0.323300 -0.317626 -0.268594 0.110611 0.257253 0.229236 -0.369151 -0.362868 -0.237702 -0.534500 -0.538341 0.236206 0.184067 0.192300 0.205855 0.207748 0.186765 0.207658 0.217164 0.211601 0.189907 0.209462 0.190145 0.239268 0.185057 0.239545 0.241895 0.220620 0.225408 0.243200 0.219103 0.244351 0.217432 0.222146 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 O N C C C C C C C C C C C C C C C -0.249082 -0.278433 -0.278682 -0.250659 -0.092092 0.091055 0.063181 0.048783 0.001770 0.078207 0.081981 0.155731 0.110611 0.257253 0.229236 -0.129605 -0.120973 -0.017082 0.153212 0.145588 0.00000 -1.76750618e+00 6.32724307e-02 -6.73437413e-01 2.30116348e+02 8.70464745e+00 2.02651245e+02 1.75656155e-01 -2.61425039e+00 1.26162035e+02 -18.4819 -3.2995 -0.0008 -0.0005 0.0002 1.3706 6.1730 15.0569 22.6585 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 -13.8067 14.6185 22.4539 56.6050 60.1745 81.6569 100.4575 103.5483 118.6841 163.3116 188.0709 193.0586 207.2900 233.4840 238.8120 242.5349 253.3506 281.3623 315.3457 325.0802 346.3892 352.9314 355.8565 372.8060 402.4995 466.8665 477.4299 509.5540 523.3948 563.8615 585.0723 596.1318 604.8629 668.2327 722.4330 743.3081 762.9875 773.1289 805.6646 811.5658 833.0322 839.8966 854.4666 882.4386 893.1550 913.4632 934.7099 986.8778 1004.2610 1026.3967 1028.4643 1051.8764 1069.4466 1073.7959 1086.0504 1090.0832 1096.8436 1109.9662 1111.8209 1112.7660 1128.2134 1147.3526 1150.0014 1155.0273 1187.9187 1189.1795 1191.0816 1200.4583 1220.8494 1233.0967 1250.4315 1266.3306 1268.7035 1290.1732 1299.9517 1319.8543 1331.8625 1346.2553 1358.2529 1364.1029 1371.2450 1383.6546 1393.2254 1427.0615 1437.6064 1443.0624 1445.2148 1450.5898 1451.9783 1457.0210 1457.9045 1465.2008 1466.8722 1466.9580 1474.0839 1480.2864 1484.0070 1485.7376 1580.6476 1600.7960 2853.3297 2865.9192 2910.1112 2951.0881 2955.2626 2957.1638 2961.1460 2966.6048 2996.6418 3002.2108 3021.0654 3041.7012 3044.6437 3049.9826 3052.2324 3061.7000 3076.1540 3079.8865 3123.1591 3123.4787 3137.9859 3165.5505 3176.4499 3.7211 3.6434 4.5378 3.7510 3.4318 4.2518 4.1873 3.8132 2.7616 4.0331 3.2412 1.6790 2.4580 2.4378 1.8936 1.5821 2.1051 1.7030 2.3552 4.2850 4.0295 4.1394 3.7066 3.6549 2.0675 2.8085 5.4971 6.4467 4.0289 3.8599 4.6990 3.9240 1.9940 4.2695 1.7358 1.9741 3.5086 2.9655 3.7714 2.2533 1.4245 1.6042 6.5047 2.2966 3.6708 1.8745 1.2892 9.3096 2.5875 2.5520 2.1235 2.1523 2.4759 5.8571 2.0315 2.2409 2.7496 1.2605 1.2753 2.3913 2.5435 1.4078 1.7760 1.6672 1.0769 2.8318 1.1974 1.3576 1.3487 1.8714 1.3766 1.8668 1.9646 1.2310 1.2173 1.2886 1.2676 1.2865 1.3593 1.4562 1.2707 9.4284 1.4747 1.3167 1.1968 1.0834 1.0831 1.0949 1.0817 1.8609 1.1003 1.7424 1.0536 1.0547 1.0736 1.2217 1.1675 1.2081 6.3389 7.4673 1.0705 1.0698 1.0660 1.0664 1.0665 1.0331 1.0329 1.0623 1.0603 1.0929 1.0890 1.0891 1.1037 1.1039 1.0997 1.1030 1.0962 1.0976 1.0992 1.0996 1.0866 1.0909 1.0972 0.0004 0.0005 0.0013 0.0071 0.0073 0.0167 0.0249 0.0241 0.0229 0.0634 0.0675 0.0369 0.0622 0.0783 0.0636 0.0548 0.0796 0.0794 0.1380 0.2668 0.2849 0.3038 0.2766 0.2993 0.1973 0.3607 0.7383 0.9862 0.6503 0.7231 0.9477 0.8216 0.4298 1.1233 0.5337 0.6426 1.2034 1.0444 1.4423 0.8744 0.5824 0.6667 2.7981 1.0537 1.7253 0.9215 0.6636 5.3420 1.5375 1.5840 1.3234 1.4031 1.6684 3.9790 1.4118 1.5689 1.9490 0.9150 0.9288 1.7446 1.9075 1.0919 1.3839 1.3105 0.8954 2.3594 1.0008 1.1527 1.1843 1.6766 1.2681 1.7638 1.8632 1.2073 1.2120 1.3226 1.3248 1.3737 1.4775 1.5965 1.4078 10.6351 1.6865 1.5798 1.4574 1.3292 1.3329 1.3574 1.3437 2.3276 1.3779 2.2039 1.3357 1.3372 1.3745 1.5772 1.5149 1.5712 9.3312 11.2742 5.1351 5.1768 5.3192 5.4718 5.4878 5.3229 5.3361 5.5085 5.6100 5.8039 5.8558 5.9368 6.0282 6.0500 6.0359 6.0917 6.1114 6.1344 6.3171 6.3206 6.3041 6.4406 6.5228 0.0709 0.0377 0.2047 3.6760 1.9127 10.9335 2.5771 0.1693 0.6698 1.9875 1.4978 0.1724 10.3453 0.0951 2.2123 0.0726 1.3558 0.0532 12.2452 7.8836 0.4240 1.3120 3.9732 7.7570 2.7480 0.9549 0.3240 2.3912 1.9453 1.3860 1.5028 7.9894 5.3948 10.9367 44.5477 13.2459 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