Gaussian 09 GINC-KIMIK2073 CBGUSER 000030301 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:7,8,9,10,19,18,16,15,14,6,11,4,5,17,13,12,3,2,1/E:(1,2,3,4)(12,13)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.1/rA:44OO1NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s1s6;s1;s12;s12;s13;s14;s2s13;s15s16;s17;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17964.inp" -scrdir="/scratch/" chk=000030301.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030301 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 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 1 1 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 1.0078250 1.0078250 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 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 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 11 12 17 4 5 6 7 8 20 9 10 21 11 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 13 14 15 17 16 38 18 39 18 40 19 41 42 43 44 1.4216 1.3705 1.2462 1.4624 1.4625 1.4623 1.5262 1.5254 1.0937 1.5261 1.5254 1.095 1.5204 1.0962 1.0897 1.1047 1.0918 1.0893 1.0935 1.0967 1.0952 1.1038 1.0886 1.0908 1.0962 1.0969 1.095 1.0978 1.0956 1.391 1.3912 1.3949 1.4563 1.3949 1.0863 1.3948 1.0863 1.395 1.086 1.5239 1.086 1.0928 1.0933 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 5 3 3 3 7 7 8 3 3 3 9 9 10 3 3 3 11 11 22 4 4 4 24 24 25 4 4 4 27 27 28 5 5 5 30 30 31 5 5 5 33 33 34 1 1 1 6 6 36 1 1 13 12 12 15 12 12 16 13 13 18 14 14 18 2 2 13 15 15 16 17 17 17 42 42 43 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 12 5 6 6 7 8 20 8 20 20 9 10 21 10 21 21 11 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 6 36 37 36 37 37 13 14 14 15 17 17 16 38 38 18 39 39 18 40 40 13 19 19 16 41 41 42 43 44 43 44 44 116.7975 110.4598 110.4663 110.4485 110.2797 109.4464 110.9359 111.054 110.1764 104.8325 110.2849 109.4461 111.7053 111.0541 109.6341 104.5986 110.6708 109.1468 118.11 104.6775 107.5175 105.8075 103.6061 115.9021 119.5935 99.1904 99.6213 114.1106 111.9791 109.5213 113.5146 107.0433 108.2794 106.1471 105.617 120.2247 113.6222 100.1367 99.145 114.1052 111.5913 109.7077 113.3783 106.7386 108.8406 106.2404 108.7427 107.0716 113.1176 107.9934 113.6348 105.925 120.6258 118.8335 120.5407 119.7272 121.1569 119.116 119.7287 121.0594 119.2097 120.0117 121.7628 118.2219 119.9979 120.013 119.989 121.38 118.417 120.203 119.9938 120.0329 119.973 109.7543 110.3622 109.4184 110.6814 108.6021 107.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 8 8 8 20 20 20 3 3 3 7 7 7 20 20 20 3 3 3 10 10 10 21 21 21 3 3 3 9 9 9 21 21 21 3 3 3 22 22 22 23 23 23 1 1 14 14 1 1 13 13 12 12 17 17 12 12 15 15 12 12 38 38 13 13 39 39 14 14 40 40 2 2 2 13 13 13 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 11 11 11 12 12 4 4 4 4 4 4 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 6 36 37 13 14 7 8 20 7 8 20 9 10 21 9 10 21 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 36 37 1 36 37 1 36 37 15 17 15 17 16 38 16 38 18 39 18 39 2 19 2 19 18 40 18 40 16 41 16 41 15 41 15 41 42 43 44 42 43 44 149.0787 -94.4697 21.8376 -120.0 60.012 62.4984 -59.9553 -175.1533 -59.9983 177.5479 62.3499 -62.5035 175.0394 59.6841 60.0036 -62.4535 -177.8088 -59.992 -174.6791 64.4982 177.5046 62.8175 -58.0052 152.1416 -100.3877 42.5558 -86.3545 21.1161 164.0597 29.3476 136.8182 -80.2382 -44.5097 -163.0928 78.4793 -166.5 74.9168 -43.511 74.5357 -44.0475 -162.4754 -154.3076 -42.3239 98.0925 -32.8005 79.1832 -140.4005 82.292 -165.7243 -25.308 -47.5253 -165.6097 75.8038 -169.5221 72.3935 -46.193 72.2927 -45.7917 -164.3782 -60.75 -176.6086 66.1954 56.7148 -59.1438 -176.3398 168.9223 53.0637 -64.1323 -179.9884 0.017 -0.0006 -179.9953 179.9823 0.5191 -0.0057 -179.4689 0.0068 179.299 -179.9984 -0.7062 -30.026 149.9984 149.9793 -29.9964 0.0058 -179.8396 179.4789 -0.3665 -0.0067 179.8143 -179.3238 0.4973 0.0004 -179.8207 179.8459 0.0247 -100.1216 137.6326 18.9552 79.8548 -42.3911 -161.0685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 264 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 12437 LenP2D= 39777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.07D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00233 0.00331 0.00383 0.00429 0.00556 0.00573 0.00742 0.00829 0.00984 0.01198 0.01452 0.01913 0.02119 0.02149 0.02153 0.02157 0.02158 0.02174 0.02228 0.02345 0.02932 0.03574 0.03968 0.04397 0.04964 0.05068 0.05120 0.05289 0.05460 0.05541 0.05579 0.05608 0.05645 0.05671 0.05686 0.05751 0.05873 0.05996 0.06143 0.06236 0.06943 0.07326 0.09642 0.11274 0.12874 0.13296 0.15100 0.15477 0.15680 0.15921 0.15984 0.15993 0.16000 0.16000 0.16002 0.16003 0.16013 0.16015 0.16023 0.16070 0.16088 0.16181 0.16191 0.16408 0.16684 0.17427 0.18606 0.19022 0.19590 0.21983 0.22241 0.22441 0.24243 0.24371 0.24811 0.24996 0.25460 0.26854 0.27483 0.29026 0.29636 0.29963 0.29983 0.30135 0.30978 0.32231 0.33198 0.33405 0.33947 0.33965 0.34047 0.34101 0.34165 0.34238 0.34256 0.34280 0.34397 0.34420 0.34442 0.34482 0.34609 0.34633 0.34690 0.34747 0.34969 0.35088 0.35119 0.35266 0.35280 0.35379 0.35698 0.36837 0.37830 0.38935 0.40459 0.41698 0.42781 0.43002 0.45810 0.46534 0.46906 0.47919 0.51870 0.59453 0.85040 RFO step: Lambda=-5.51653976D-08. 1 2 3 0.00246136 0.00000377 0.00000000 0.00000198 0.00000002 0.00000002 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 D100 D101 D102 2.79655 2.61889 2.39187 2.81102 2.81919 2.77700 2.94507 2.92383 2.09917 2.94590 2.92326 2.09275 2.90726 2.08591 2.11086 2.09093 2.08933 2.09043 2.08593 2.09028 2.08938 2.09040 2.08963 2.08707 2.08695 2.09251 2.08659 2.09945 2.09421 2.72318 2.68792 2.68975 2.83903 2.66142 2.06535 2.66051 2.06722 2.66996 2.07094 2.90191 2.06818 2.09133 2.08766 2.07993 2.07814 2.06856 2.00295 2.05513 2.00064 1.95240 1.83790 1.93442 1.86732 1.86094 2.00547 1.93190 1.84406 1.92949 1.86624 1.87937 1.98613 1.92229 1.95277 1.86439 1.87363 1.85801 1.93241 1.93506 1.94039 1.88059 1.88569 1.88763 1.92314 1.92900 1.94772 1.90202 1.88592 1.87452 1.91794 1.94398 1.94990 1.86808 1.88921 1.89205 1.92063 1.93265 1.94904 1.89936 1.86945 1.89089 1.86275 1.89661 1.92223 1.93622 1.93196 1.91327 2.05467 2.13629 2.09210 2.05178 2.14896 2.08219 2.10580 2.09710 2.08029 2.13808 2.07298 2.07202 2.10104 2.08366 2.09848 2.15151 2.07414 2.05743 2.07732 2.10105 2.10480 1.94070 1.95692 1.88281 1.88233 1.88955 1.91046 3.11394 -1.08016 1.01586 3.11262 -0.04606 1.07704 -1.14419 3.12437 -1.48046 2.58149 0.56686 -1.68147 2.40102 0.37129 0.85870 -1.34200 2.91145 -1.48560 2.70481 0.64191 2.23536 0.14258 -1.92031 3.00438 -1.19242 0.90809 -1.04842 1.03796 3.13848 0.97391 3.06029 -1.12238 -0.91625 -3.01946 1.17895 3.11053 1.00732 -1.07745 1.08425 -1.01896 -3.10373 2.99647 -1.21961 0.89919 -1.08477 0.98234 3.10114 0.95631 3.02341 -1.14097 -1.04924 3.13333 1.02450 2.99144 0.89082 -1.21802 0.95849 -1.14213 3.03222 -1.43152 2.78836 0.66029 0.69368 -1.36963 2.78549 2.68092 0.61762 -1.51045 3.10041 -0.06583 -0.02454 3.09240 -3.11233 0.02659 0.01182 -3.13245 0.02149 -3.13583 -3.09644 0.02943 -0.22176 2.93584 2.89478 -0.23081 0.00531 -3.14009 -3.13363 0.00415 -0.00498 3.13194 -3.13085 0.00607 -0.00885 3.13743 3.13659 -0.00032 -1.91391 2.26038 0.15554 1.21241 -0.89649 -3.00134 -0.00002 -0.00005 -0.00002 0.00000 0.00004 -0.00004 -0.00001 -0.00002 0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00005 -0.00005 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 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0.00037 0.00027 0.00066 0.00084 0.00075 0.00025 0.00028 0.00023 -0.00020 -0.00017 -0.00021 -0.00001 0.00003 0.00011 0.00040 0.00044 0.00051 -0.00020 -0.00015 -0.00018 -0.00037 -0.00032 -0.00034 -0.00032 -0.00028 -0.00030 0.00024 0.00026 0.00030 0.00045 0.00047 0.00051 0.00039 0.00041 0.00045 -0.00023 -0.00018 -0.00018 -0.00026 -0.00021 -0.00021 -0.00025 -0.00020 -0.00020 -0.00039 -0.00034 -0.00045 -0.00038 -0.00033 -0.00044 -0.00035 -0.00030 -0.00040 -0.00010 -0.00008 -0.00016 -0.00010 -0.00008 -0.00016 -0.00019 -0.00017 -0.00025 0.00002 0.00014 0.00006 0.00018 0.00003 -0.00004 -0.00002 -0.00008 -0.00008 0.00002 -0.00019 -0.00009 0.00115 0.00113 0.00126 0.00125 -0.00002 -0.00002 0.00005 0.00004 0.00005 0.00007 -0.00005 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00130 -0.00127 -0.00112 -0.00128 -0.00125 -0.00110 0.00003 -0.00007 0.00001 0.00003 0.00016 -0.00017 0.00001 -0.00009 0.00002 -0.00003 -0.00008 -0.00004 0.00009 0.00000 0.00003 0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00001 -0.00002 0.00009 0.00005 0.00003 -0.00003 -0.00005 0.00000 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00016 -0.00012 -0.00024 -0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00009 0.00004 -0.00003 0.00003 0.00010 0.00009 -0.00005 0.00015 -0.00017 -0.00004 0.00000 -0.00002 0.00006 0.00002 -0.00005 -0.00004 0.00002 0.00003 -0.00009 0.00014 -0.00004 0.00006 -0.00010 0.00002 0.00001 -0.00004 0.00003 -0.00006 0.00004 0.00010 0.00005 0.00008 -0.00007 -0.00008 -0.00009 0.00001 0.00003 -0.00008 -0.00003 0.00010 -0.00004 0.00018 -0.00015 -0.00003 -0.00006 0.00008 -0.00002 0.00005 -0.00004 -0.00001 0.00005 0.00004 -0.00009 -0.00002 0.00003 0.00000 0.00010 -0.00011 0.00001 0.00001 0.00000 0.00000 0.00026 -0.00023 -0.00002 -0.00002 0.00018 -0.00017 0.00093 0.00092 0.00085 -0.00117 -0.00114 0.00091 0.00089 0.00089 0.00131 0.00129 0.00129 0.00032 0.00046 0.00037 -0.00004 0.00009 0.00000 0.00040 0.00059 0.00052 0.00065 0.00085 0.00078 -0.00048 -0.00051 -0.00043 -0.00044 -0.00048 -0.00039 -0.00046 -0.00050 -0.00041 0.00077 0.00086 0.00095 0.00077 0.00086 0.00095 0.00078 0.00087 0.00096 -0.00038 -0.00032 -0.00029 -0.00055 -0.00049 -0.00046 -0.00043 -0.00037 -0.00035 -0.00105 -0.00107 -0.00104 -0.00093 -0.00094 -0.00092 -0.00100 -0.00101 -0.00099 -0.00047 -0.00050 -0.00051 -0.00059 -0.00062 -0.00063 -0.00069 -0.00072 -0.00072 0.00016 0.00038 0.00013 0.00036 0.00001 -0.00005 0.00004 -0.00002 -0.00023 -0.00008 -0.00045 -0.00030 0.00312 0.00293 0.00335 0.00316 -0.00012 -0.00017 -0.00006 -0.00011 0.00015 0.00014 0.00000 -0.00001 0.00003 0.00004 0.00008 0.00009 -0.00307 -0.00308 -0.00272 -0.00289 -0.00290 -0.00253 2.79658 2.61883 2.39188 2.81105 2.81935 2.77683 2.94508 2.92374 2.09919 2.94587 2.92318 2.09271 2.90735 2.08591 2.11089 2.09094 2.08931 2.09041 2.08593 2.09028 2.08937 2.09040 2.08962 2.08706 2.08691 2.09252 2.08661 2.09946 2.09418 2.72328 2.68797 2.68978 2.83900 2.66137 2.06535 2.66047 2.06720 2.66997 2.07093 2.90191 2.06818 2.09129 2.08770 2.07992 2.07813 2.06872 2.00284 2.05490 2.00061 1.95244 1.83790 1.93443 1.86731 1.86092 2.00545 1.93181 1.84409 1.92946 1.86627 1.87947 1.98622 1.92224 1.95291 1.86422 1.87360 1.85802 1.93239 1.93512 1.94041 1.88054 1.88565 1.88766 1.92317 1.92891 1.94787 1.90198 1.88597 1.87442 1.91796 1.94399 1.94986 1.86811 1.88916 1.89209 1.92073 1.93271 1.94912 1.89929 1.86936 1.89080 1.86276 1.89664 1.92215 1.93619 1.93206 1.91323 2.05485 2.13614 2.09207 2.05172 2.14905 2.08216 2.10585 2.09705 2.08028 2.13813 2.07302 2.07193 2.10101 2.08369 2.09848 2.15161 2.07403 2.05745 2.07733 2.10105 2.10479 1.94096 1.95669 1.88279 1.88231 1.88973 1.91029 3.11487 -1.07924 1.01671 3.11145 -0.04721 1.07795 -1.14330 3.12525 -1.47915 2.58278 0.56815 -1.68114 2.40148 0.37166 0.85866 -1.34191 2.91146 -1.48520 2.70540 0.64244 2.23601 0.14343 -1.91953 3.00390 -1.19293 0.90767 -1.04886 1.03749 3.13809 0.97344 3.05979 -1.12279 -0.91548 -3.01860 1.17990 3.11130 1.00818 -1.07650 1.08503 -1.01809 -3.10276 2.99609 -1.21993 0.89890 -1.08532 0.98185 3.10067 0.95587 3.02304 -1.14132 -1.05029 3.13227 1.02346 2.99051 0.88988 -1.21893 0.95749 -1.14314 3.03123 -1.43199 2.78786 0.65978 0.69308 -1.37025 2.78486 2.68024 0.61690 -1.51117 3.10057 -0.06545 -0.02441 3.09276 -3.11232 0.02654 0.01185 -3.13247 0.02126 -3.13591 -3.09688 0.02913 -0.21864 2.93877 2.89812 -0.22765 0.00520 -3.14025 -3.13369 0.00404 -0.00483 3.13208 -3.13085 0.00605 -0.00882 3.13747 3.13666 -0.00023 -1.91698 2.25730 0.15282 1.20952 -0.89939 -3.00387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000012 0.009229 0.002461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.491966e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 11 12 17 4 5 6 7 8 20 9 10 21 11 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 13 14 15 17 16 38 18 39 18 40 19 41 42 43 44 1.4799 1.3859 1.2657 1.4875 1.4919 1.4695 1.5585 1.5472 1.1108 1.5589 1.5469 1.1074 1.5385 1.1038 1.117 1.1065 1.1056 1.1062 1.1038 1.1061 1.1057 1.1062 1.1058 1.1044 1.1044 1.1073 1.1042 1.111 1.1082 1.441 1.4224 1.4234 1.5024 1.4084 1.0929 1.4079 1.0939 1.4129 1.0959 1.5356 1.0944 1.1067 1.1047 1.1007 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 4 4 5 3 3 3 7 7 8 3 3 3 9 9 10 3 3 3 11 11 22 4 4 4 24 24 25 4 4 4 27 27 28 5 5 5 30 30 31 5 5 5 33 33 34 1 1 1 6 6 36 1 1 13 12 12 15 12 12 16 13 13 18 14 14 18 2 2 13 15 15 16 17 17 17 42 42 43 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 12 5 6 6 7 8 20 8 20 20 9 10 21 10 21 21 11 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 6 36 37 36 37 37 13 14 14 15 17 17 16 38 38 18 39 39 18 40 40 13 19 19 16 41 41 42 43 44 43 44 44 119.0689 118.5197 114.7608 117.7505 114.6281 111.8642 105.3037 110.8341 106.9894 106.6241 114.9051 110.6895 105.6566 110.5515 106.9277 107.68 113.797 110.139 111.8853 106.8215 107.3513 106.4563 110.7189 110.8706 111.176 107.75 108.042 108.1534 110.1879 110.5235 111.5964 108.9778 108.055 107.4019 109.8899 111.3817 111.7209 107.0331 108.2438 108.4065 110.0441 110.7329 111.6716 108.8254 107.1114 108.3402 106.7276 108.6677 110.1355 110.9372 110.693 109.6221 117.7241 122.4002 119.8685 117.5582 123.1264 119.3005 120.6532 120.1548 119.1919 122.5028 118.7731 118.7182 120.3804 119.385 120.2342 123.2722 118.8393 117.8823 119.0217 120.3816 120.5961 111.1939 112.123 107.8772 107.8493 108.263 109.4613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 12 11 11 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 8 8 8 20 20 20 3 3 3 7 7 7 20 20 20 3 3 3 10 10 10 21 21 21 3 3 3 9 9 9 21 21 21 3 3 3 22 22 22 23 23 23 1 1 14 14 1 1 13 13 12 12 17 17 12 12 15 15 12 12 38 38 13 13 39 39 14 14 40 40 2 2 2 13 13 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 11 11 11 12 12 4 4 4 4 4 4 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 6 36 37 13 14 7 8 20 7 8 20 9 10 21 9 10 21 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 36 37 1 36 37 1 36 37 15 17 15 17 16 38 16 38 18 39 18 39 2 19 2 19 18 40 18 40 16 41 16 41 15 41 15 41 42 43 44 42 43 178.4156 -61.8888 58.2046 178.3399 -2.6392 61.71 -65.5574 179.0129 -84.8243 147.9083 32.4786 -96.341 137.5681 21.2732 49.1998 -76.8911 166.8139 -85.1186 154.974 36.7789 128.0766 8.1692 -110.0259 172.1383 -68.3206 52.0299 -60.0701 59.4709 179.8215 55.8007 175.3418 -64.3077 -52.4973 -173.0024 67.5491 178.2204 57.7152 -61.7333 62.1232 -58.3819 -177.8305 171.6852 -69.8783 51.52 -62.1528 56.2837 177.682 54.7923 173.2287 -65.3729 -60.1168 179.5268 58.6994 171.3966 51.0402 -69.7871 54.9173 -65.4392 173.7335 -82.0203 159.7611 37.8318 39.7447 -78.4739 159.5968 153.6057 35.387 -86.5422 177.6404 -3.7719 -1.4062 177.1815 -178.3234 1.5234 0.6771 -179.4761 1.2311 -179.67 -177.4127 1.6863 -12.7058 168.2114 165.8585 -13.2243 0.3045 -179.9139 -179.5438 0.2378 -0.2852 179.4469 -179.3846 0.3475 -0.5069 179.7615 179.7133 -0.0182 -109.6587 129.5101 8.9115 69.4659 -51.3653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 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4.994892 0.000000 4.624493 6.259883 7.108102 7.528430 8.206943 6.443413 8.875601 7.864539 9.241065 7.867651 4.908161 3.446991 3.954218 2.167742 3.428376 1.095894 5.454840 2.180948 6.292914 6.796739 8.850409 6.839485 6.912576 9.241789 9.691113 8.908810 7.077353 8.288412 8.731281 10.130057 8.939695 9.651642 7.439817 8.857924 7.280861 4.707384 4.613612 2.479158 4.326396 0.000000 5.327532 5.837842 8.194219 8.921109 8.957181 7.624857 10.364153 9.129293 9.993664 8.191053 6.208841 3.942535 3.468610 3.441942 2.176804 2.183599 4.701374 1.094434 4.932464 8.425654 9.635439 7.738053 8.335071 10.898599 11.008033 10.441803 8.223761 9.737598 9.797921 10.709954 9.610159 10.635363 7.706208 8.992862 7.504096 6.195928 6.143449 4.336496 2.487083 2.521756 0.000000 5.009893 3.089838 7.613164 8.899074 7.591692 7.178171 10.169978 9.221492 8.247583 6.304305 6.471550 4.371656 2.971114 5.357798 2.944344 5.318987 2.193556 4.276664 1.106686 8.933770 8.380386 6.675746 8.132225 11.062010 10.414105 10.174055 8.494331 10.195497 9.435150 8.572744 7.688276 9.202144 6.148733 6.598738 5.451084 6.768865 6.978466 6.390063 2.274017 6.334011 4.716244 0.000000 4.798824 3.207074 7.051547 8.217177 6.997308 6.936260 9.589568 8.257687 7.919187 5.632345 6.245865 4.187777 2.856366 5.167866 2.885361 5.166911 2.203717 4.184337 1.104743 8.318953 7.605523 6.617647 7.989702 10.422632 9.781466 9.784525 7.428931 9.202840 8.412137 8.200776 7.588149 8.892059 5.198409 5.935463 5.020045 6.788847 6.523742 6.178814 2.343764 6.179818 4.665226 1.787374 0.000000 4.918814 2.490417 6.911325 8.254874 6.575413 6.738101 9.449650 8.480747 7.192243 5.139241 6.371705 4.713062 3.500240 5.957894 4.015203 6.247929 2.146458 5.420662 1.100654 8.506390 7.274951 6.159390 7.768421 10.400072 9.517768 9.530446 7.830382 9.520984 8.499833 7.334299 6.734689 8.230474 5.028193 5.206065 4.418366 6.895206 6.899065 6.885555 3.595832 7.325763 6.033008 1.788752 1.800591 0.000000 0.5989158 0.1991333 0.1656749 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= 233 234 234 235 235 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 12030 LenP2D= 37715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.37D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 234 234 234 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -828.210458733495 -828.370519565435 -0.160060831941 -828.510044263556 -0.139524698121 -825.572714297612 2.937329965945 -828.370665785158 -2.797951487546 -828.660163020406 -0.289497235248 -828.676398966237 -0.016235945831 -828.679046477104 -0.002647510867 -828.679581365700 -0.000534888596 -828.679594525807 -0.000013160107 -828.679420638962 0.000173886845 -828.679423140944 -0.000002501982 -828.679423111390 0.000000029554 -828.679425647031 -0.000002535641 -828.679425729661 -0.000000082630 -828.679425736776 -0.000000007115 -828.679425736993 -0.000000000217 -828.679425737007 -0.000000000015 -828.679425737007 0.000000000000 -828.679425737 19 8.260770190584e+02 -5.065411917040e+03 1.843318573560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194318 IEndB= 194318 NGot= 402653184 MDV= 402533347 LenX= 402533347 LenY= 402475306 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. -2.93443779e-01 5.11865145e-01 1.46760925e+00 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 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 1 1 0.001388409 -0.019195416 -0.016947274 0.016272465 -0.000849379 -0.022673217 -0.009545380 0.002997526 -0.004432695 0.014210821 -0.012348563 -0.005249185 0.000279811 0.011171818 -0.013753822 -0.028410828 -0.005975008 -0.020715048 -0.032094618 0.002884867 0.069781258 -0.002022783 -0.008533335 0.011999551 0.065434834 -0.012467278 -0.024404129 0.006197368 -0.003498701 -0.011607776 0.011670530 0.029258987 0.001730483 0.001996693 0.016960829 -0.004815606 -0.003814150 -0.017698260 0.003116139 -0.010083546 0.013129371 0.005650405 -0.014243584 0.000154943 0.006778590 -0.005003049 0.009174802 0.002095377 0.011847404 -0.020104562 -0.001519828 -0.012609973 -0.005923815 0.004636315 0.000663355 0.005757861 0.005056757 -0.006391323 0.005650606 -0.003270239 -0.004229150 -0.004473331 0.005970898 0.002197127 -0.001486323 -0.005233125 0.010007245 0.008716446 0.010311427 -0.006792612 0.001542186 0.010814573 0.006102402 0.001276820 -0.007639865 0.005568295 0.000669648 -0.009396136 -0.002714301 -0.000210726 -0.006721023 -0.002285180 -0.002061667 0.006835228 0.005972689 -0.000619501 -0.000677623 0.007640453 -0.000615705 -0.009128154 -0.009456976 0.001293632 0.004931768 -0.004601459 0.004135108 0.007918347 -0.006086770 -0.001060960 -0.000103858 0.006250224 -0.002345115 -0.001062501 -0.000188160 0.006030599 -0.001510685 0.002954443 0.011635428 0.000351412 -0.002913384 -0.004622886 0.006949057 0.004149443 0.004727567 -0.001891264 0.001799851 -0.006426193 0.000140902 -0.004114750 0.005083023 0.001288000 -0.005904671 -0.001348189 0.002157424 -0.006992342 -0.006063207 0.000680979 -0.005226513 -0.002388467 0.007962398 0.003121641 -0.001935475 -0.004404236 0.069781258 0.012340933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -828.760435767504 -828.760471305457 -0.000035537953 -828.760472574338 -0.000001268881 -828.760481027190 -0.000008452852 -828.760481838503 -0.000000811313 -828.760478913157 0.000002925346 -828.760484978372 -0.000006065215 -828.760485069209 -0.000000090837 -828.760485069998 -0.000000000789 -828.760485070132 -0.000000000135 -828.760485070178 -0.000000000046 -828.760485070 11 8.244703180298e+02 -4.874788906510e+03 1.748986209506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194318 IEndB= 194318 NGot= 402653184 MDV= 402533347 LenX= 402533347 LenY= 402475306 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. (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 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 -18.790130 -18.738483 -13.968633 -9.981090 -9.976116 -9.950220 -9.924826 -9.919964 -9.919773 -9.918156 -9.917072 -9.913308 -9.912241 -9.908709 -9.890736 -9.877937 -9.875576 -9.868982 -9.850231 -0.972126 -0.932719 -0.824036 -0.782945 -0.708702 -0.702167 -0.696851 -0.671889 -0.656774 -0.636956 -0.610779 -0.592932 -0.576353 -0.568159 -0.535787 -0.530393 -0.503143 -0.478016 -0.467672 -0.433734 -0.432214 -0.428123 -0.419018 -0.401281 -0.399273 -0.396210 -0.387185 -0.376868 -0.372869 -0.363871 -0.358594 -0.345980 -0.344286 -0.342674 -0.339043 -0.333339 -0.326806 -0.325513 -0.321200 -0.316576 -0.314418 -0.300983 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13235 0.85928 0.94873 0.90951 1.03895 1.16162 1.22608 0.22832 0.32687 0.38911 1.13255 0.85913 0.97620 0.87550 1.03743 1.21743 1.10660 0.23144 0.40276 0.37669 1.15923 0.83113 0.81163 0.73408 1.09574 1.03752 0.91805 0.29311 0.18199 0.06210 1.17443 0.81416 0.73568 0.53542 0.88790 0.87872 0.79825 0.10284 0.09500 0.02706 1.17441 0.81417 0.73453 0.53949 0.84949 0.83841 0.88014 0.07817 0.04702 0.06921 1.17429 0.81414 0.72819 0.66992 0.84744 0.87748 0.92045 0.05265 0.13199 0.19028 1.17428 0.81431 0.72616 0.68261 0.88079 0.90335 0.91476 0.16299 0.20768 0.22671 1.17427 0.81428 0.72652 0.68691 0.92405 0.88745 0.89054 0.23945 0.16509 0.17814 1.17427 0.81427 0.72548 0.69675 0.89544 0.90840 0.89682 0.20007 0.20770 0.18941 1.17426 0.81424 0.72427 0.70501 0.91046 0.88134 0.91465 0.17157 0.17870 0.21585 1.17446 0.81404 0.74935 0.62590 0.88804 0.80066 0.88546 0.07267 0.10316 0.15201 1.17446 0.81384 0.77686 0.32281 0.77937 0.87261 0.87269 -0.00270 0.04152 0.07542 1.17433 0.81390 0.74672 0.49177 0.90694 0.85479 0.85012 -0.15600 0.07962 0.08070 1.17431 0.81412 0.74727 0.52824 0.91336 0.87520 0.85352 0.02103 0.21859 0.21379 1.17441 0.81397 0.75470 0.56889 0.90993 0.85792 0.83657 0.03283 0.17838 0.18203 1.17444 0.81408 0.75692 0.54136 0.91529 0.84720 0.83309 0.04486 0.12651 0.17266 1.17465 0.81383 0.79103 0.35110 0.82817 0.83854 0.78250 0.07237 0.09365 0.12479 1.17436 0.81415 0.74979 0.53390 0.93091 0.85180 0.83941 0.15743 0.10033 0.12411 1.17421 0.81424 0.72658 0.71710 0.93305 0.88186 0.91659 0.23780 0.17763 0.21525 0.52066 0.29451 0.52135 0.29304 0.51101 0.25141 0.51261 0.30101 0.50987 0.28151 0.51122 0.27447 0.51157 0.27585 0.50957 0.25998 0.51030 0.28589 0.51165 0.28302 0.51017 0.27439 0.51168 0.27963 0.51376 0.25880 0.51076 0.27914 0.51053 0.30550 0.50650 0.21474 0.51322 0.28739 0.51338 0.27215 0.51701 0.22906 0.51821 0.23716 0.51578 0.25570 0.51556 0.25337 0.50528 0.26226 0.50650 0.25712 0.50615 0.23473 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 44 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 H H -0.220811 -0.215714 -0.124569 -0.049457 -0.025035 -0.406829 -0.693655 -0.686701 -0.708613 -0.690338 -0.265753 0.273104 0.157094 -0.359439 -0.309616 -0.226418 0.129373 -0.276203 -0.794314 0.184835 0.185609 0.237576 0.186381 0.208618 0.214310 0.212586 0.230456 0.203813 0.205330 0.215437 0.208688 0.227437 0.210100 0.183978 0.278757 0.199392 0.214469 0.253936 0.244630 0.228517 0.231074 0.232461 0.236384 0.259120 0.00000 -7.18237714e-01 5.43780517e-01 9.02990932e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8256 1.3822 2.2952 3.2421 -102.5886 -109.3053 -118.5972 4.7615 3.0932 5.6438 7.5751 0.8584 -8.4335 4.7615 3.0932 5.6438 -113.0892 15.3527 -7.2225 -32.1835 -15.4180 -7.0806 -28.3563 9.5720 -12.2217 -20.4653 -5772.2783 -1314.0046 -1942.0756 -414.0885 -702.6223 -407.3763 -455.0302 -647.0797 -455.4898 -1211.5413 -1303.1115 -521.3917 -84.0150 -211.6645 -117.2986 0 -828.7604851 9.177E-9 1.826E-5 5.6319222,0.6381819,-6.2701041,3.5400941,2.2997288,4.1960375 C01 [X(C16H25N1O2)] -0.7182377 0.5437805 0.9029909 @ -0.000025092 -0.000004867 0.000040712 -0.000020448 -0.000014132 -0.000003896 -0.000059829 0.000047989 0.000025460 -0.000003773 -0.000013150 0.000007844 0.000038627 -0.000052166 -0.000035500 0.000057179 -0.000065921 0.000017659 0.000003559 -0.000004592 -0.000019970 0.000004399 0.000015164 -0.000024215 -0.000012974 -0.000015837 -0.000015567 0.000030732 0.000048871 0.000036861 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-0.000000974 -0.000007638 0.000011102 0.000008043 0.000004084 -0.000003153 0.000002312 0.000001591 0.000006534 0.000003904 -0.000000409 0.000002553 0.000006366 0.000001395 -0.000004430 -0.000007142 0.000011963 0.000003493 0.000004092 0.000010853 -0.000005059 -0.000005398 0.000008003 238.17669999999987 AuxInfo=1/0/N:7,8,9,10,19,18,16,15,14,6,11,4,5,17,13,12,3,2,1/E:(1,2,3,4)(12,13)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.1/rA:44OO1NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s1s6;s1;s12;s12;s13;s14;s2s13;s15s16;s17;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000030301 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:7,8,9,10,19,18,16,15,14,6,11,4,5,17,13,12,3,2,1/E:(1,2,3,4)(12,13)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.1/rA:44OO1NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s1s6;s1;s12;s12;s13;s14;s2s13;s15s16;s17;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25272.inp" -scrdir="/scratch/" chk=000030301-Freq.chk nprocshared=8 mem=31GB #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 000030301 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 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 1 1 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 1.0078250 1.0078250 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 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 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| 0.000242 0.000072 0.073912 0.026067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.517754e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1472.5719220497 240 556 240 72 72 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 44 44 44 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 0 238.17669999999987 AuxInfo=1/0/N:7,8,9,10,19,18,16,15,14,6,11,4,5,17,13,12,3,2,1/E:(1,2,3,4)(12,13)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.1/rA:44OO1NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s1s6;s1;s12;s12;s13;s14;s2s13;s15s16;s17;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.711983 0.000000 3.134875 4.758215 0.000000 4.240415 6.165201 1.487529 0.000000 3.883890 4.635881 1.491853 2.560763 0.000000 2.422280 4.343800 1.469525 2.490653 2.535096 0.000000 5.495363 7.279912 2.563928 1.558467 3.175450 3.320047 0.000000 4.969208 6.707731 2.514133 1.547222 3.151002 3.777228 2.556938 0.000000 4.739560 5.179523 2.571877 3.505306 1.558904 3.051386 3.495413 4.388057 0.000000 3.524319 3.491614 2.499855 3.761596 1.546920 3.216299 4.659363 4.047928 2.552695 0.000000 1.479871 4.074076 2.520081 3.293107 3.711163 1.538456 4.434098 4.293778 4.488770 3.953157 0.000000 1.385858 2.998408 4.394357 5.342814 5.166893 3.734328 6.691741 5.880812 6.101365 4.624761 2.470530 0.000000 2.419787 2.438352 5.359513 6.449502 5.825141 4.829299 7.813569 6.848166 6.729514 4.924134 3.781647 1.441047 0.000000 2.460948 4.407475 5.082770 5.718662 6.115780 4.375766 7.067705 6.220578 7.096962 5.792410 2.869093 1.422386 2.478178 0.000000 3.704279 3.685017 6.648684 7.622299 7.182151 6.123693 9.038936 7.909024 8.141289 6.259635 4.920074 2.449580 1.423351 2.808234 0.000000 3.739380 5.182491 6.434837 7.030440 7.417047 5.780050 8.415292 7.390272 8.439445 6.954491 4.277445 2.459537 2.858372 1.408363 2.430722 0.000000 2.908107 1.265721 5.426232 6.713470 5.502051 5.021670 7.980064 7.110242 6.251262 4.337224 4.386009 2.588422 1.502351 3.876579 2.525071 4.359123 0.000000 4.233240 4.901138 7.123732 7.892394 7.890679 6.538083 9.321804 8.166100 8.909325 7.163013 5.139583 2.848113 2.482259 2.447941 1.407878 1.412882 3.838248 0.000000 4.417316 2.415630 6.773866 8.051853 6.676437 6.501709 9.337597 8.285636 7.420892 5.331989 5.896935 3.943864 2.602501 5.073544 2.934645 5.229598 1.535624 4.337007 0.000000 4.060673 6.353620 2.078205 1.110832 3.448173 2.501637 2.162050 2.147385 4.348340 4.489719 2.874798 5.013553 6.267990 5.132492 7.338474 6.419662 6.767502 7.424741 8.167133 0.000000 4.767098 5.537576 2.084168 2.550026 1.107433 3.413836 3.009220 2.672989 2.159147 2.158684 4.524683 5.973146 6.623995 6.839973 7.924719 8.105485 6.324457 8.594603 7.404240 3.605576 0.000000 2.457248 3.715330 2.120111 3.398398 2.565420 1.103813 4.056851 4.618540 2.705033 2.958197 2.137317 3.813689 4.675327 4.705799 6.045516 6.066985 4.592477 6.646462 6.039066 3.576151 3.624073 0.000000 3.336322 5.326162 2.151968 2.636436 3.227055 1.117021 3.013425 4.130360 3.391892 4.183158 2.153971 4.550638 5.740828 4.973418 6.979912 6.373892 6.015516 7.266656 7.519516 2.463311 3.986636 1.778963 0.000000 6.290622 8.248779 3.503711 2.207539 4.214409 4.208787 1.106472 2.814214 4.585843 5.658020 5.126712 7.391612 8.581639 7.596037 9.733152 8.894209 8.869640 9.891110 10.232267 2.477306 3.920508 5.044980 3.796253 0.000000 6.021987 7.464660 2.912061 2.208835 2.978389 3.889894 1.105626 2.811378 3.121565 4.485994 5.149618 7.274236 8.269036 7.804768 9.545434 9.153775 8.253625 9.955027 9.527205 3.093224 2.550025 4.425109 3.738261 1.786784 0.000000 5.443014 7.226809 2.796792 2.213153 3.441578 3.074630 1.106209 3.525647 3.375313 4.928821 4.295556 6.686429 7.843132 7.065942 9.099007 8.449067 8.000001 9.382976 9.418503 2.540260 3.571940 3.695655 2.458515 1.790573 1.791152 0.000000 4.489432 6.216663 2.720047 2.188860 3.420248 3.868384 3.517674 1.103829 4.857267 3.918013 4.030526 5.212321 6.104204 5.519913 7.067245 6.589899 6.450870 7.299164 7.557829 2.493867 3.102971 4.691374 4.428641 3.817673 3.831348 4.372977 0.000000 5.844553 7.748572 3.465977 2.194866 4.184766 4.591409 2.789177 1.106128 5.295434 5.151339 5.021008 6.674016 7.715997 6.826750 8.696906 7.941776 8.095186 8.816660 9.277290 2.474907 3.644527 5.518993 4.753108 2.591526 3.133429 3.811566 1.798911 0.000000 5.512697 6.866348 2.858238 2.208090 2.939111 4.287873 2.837706 1.105653 4.113598 3.805990 5.013222 6.493352 7.312398 7.006912 8.427238 8.175179 7.364928 8.828312 8.440203 3.088463 2.122706 4.946260 4.706198 3.200638 2.642284 3.851352 1.788132 1.782559 0.000000 5.577157 5.587504 3.502842 4.367646 2.197090 4.112598 4.277634 5.005665 1.106192 2.813255 5.493147 6.895732 7.363563 7.979800 8.770166 9.281495 6.702167 9.641758 7.711742 5.304964 2.455786 3.689877 4.498002 5.317310 3.664196 4.262370 5.474582 5.910475 4.506408 0.000000 4.377719 4.615464 2.939758 4.093908 2.215822 2.890091 4.192798 5.144841 1.105784 2.788912 4.245449 5.726243 6.296820 6.779107 7.718911 8.105883 5.762715 8.527208 6.961465 4.745690 3.093243 2.184024 3.229537 5.290753 4.019350 3.847318 5.492045 6.077277 5.019304 1.778493 0.000000 5.323124 6.117421 2.809714 3.329715 2.219075 3.244757 2.853288 4.358909 1.104428 3.524790 4.774651 6.704839 7.492325 7.551702 8.890409 8.936071 7.156498 9.543418 8.400567 4.143744 2.552191 3.120281 3.228167 3.888213 2.448232 2.575402 5.033492 5.098793 4.143050 1.791191 1.792696 0.000000 3.520570 3.661799 2.756112 3.801125 2.187155 3.629712 4.938494 3.720460 3.509404 1.104366 4.040577 4.404680 4.654182 5.488406 5.873407 6.549673 4.213787 6.722304 5.111364 4.454760 2.459039 3.620296 4.657863 5.819276 4.835655 5.386423 3.333684 4.806536 3.516661 3.775855 3.838181 4.372511 0.000000 4.515284 3.922784 3.462943 4.634856 2.198153 4.192899 5.330974 4.816248 2.735549 1.107308 5.020432 5.561974 5.672135 6.797575 6.980018 7.907735 4.845787 7.995061 5.613664 5.466345 2.540500 3.788754 5.084682 6.340374 4.952106 5.600487 4.761991 5.895976 4.355614 2.542815 3.010459 3.780647 1.798600 0.000000 2.806941 2.486947 2.769806 4.208817 2.207646 2.953736 5.159595 4.734057 2.899699 1.104176 3.490396 3.895947 4.115030 5.171227 5.500327 6.317780 3.452376 6.464897 4.561405 4.736191 3.093120 2.438014 3.976489 6.184466 5.148399 5.239832 4.516130 5.827739 4.687048 3.308111 2.699926 3.888429 1.776628 1.792979 0.000000 2.115841 4.572543 3.448987 4.091384 4.634165 2.196058 5.025700 5.219433 5.175567 4.927543 1.110981 2.769064 4.105360 2.859597 5.110080 4.197539 4.836283 5.169842 6.355818 3.507609 5.492228 2.615235 2.357132 5.643637 5.831483 4.687619 5.020385 5.839138 5.993152 6.217617 4.778732 5.353428 5.103589 5.953605 4.348612 0.000000 2.132429 4.787961 2.654488 2.988897 4.011247 2.190862 4.296384 3.735052 5.026332 4.329256 1.108206 2.765214 4.128527 2.791022 5.101041 4.125729 4.918528 5.124104 6.353923 2.357695 4.605109 3.050350 2.683317 4.808583 5.093906 4.369680 3.351172 4.326948 4.606148 6.012763 4.993976 5.235437 4.171762 5.435083 4.084287 1.813644 0.000000 2.723453 5.107490 4.804881 5.216129 6.027063 4.049473 6.482346 5.812386 6.975646 5.982684 2.521836 2.186214 3.470953 1.092934 3.901076 2.163211 4.768781 3.431625 6.062014 4.471569 6.708086 4.577658 4.449747 6.906365 7.322231 6.447759 5.218831 6.298052 6.705685 7.939737 6.718563 7.276998 5.729182 7.049137 5.458752 2.352398 2.239545 0.000000 4.586488 3.956584 7.466961 8.508217 7.844456 7.000967 9.924203 8.732556 8.770617 6.767531 5.895629 3.442107 2.172910 3.902100 1.093926 3.417036 2.708221 2.158437 2.503923 8.302949 8.572556 6.821321 7.900831 10.657305 10.359938 10.000177 7.869435 9.558009 9.165027 9.302892 8.325618 9.594828 6.373118 7.358518 6.001866 6.115978 6.119387 4.994892 0.000000 4.624493 6.259882 7.108102 7.528429 8.206942 6.443413 8.875601 7.864539 9.241065 7.867651 4.908161 3.446991 3.954219 2.167742 3.428376 1.095894 5.454840 2.180949 6.292914 6.796738 8.850408 6.839484 6.912576 9.241788 9.691113 8.908810 7.077353 8.288412 8.731280 10.130057 8.939695 9.651641 7.439817 8.857924 7.280862 4.707384 4.613612 2.479158 4.326396 0.000000 5.327532 5.837841 8.194219 8.921109 8.957181 7.624857 10.364154 9.129293 9.993664 8.191052 6.208841 3.942535 3.468609 3.441942 2.176804 2.183600 4.701373 1.094433 4.932463 8.425654 9.635439 7.738053 8.335071 10.898599 11.008033 10.441804 8.223761 9.737598 9.797921 10.709954 9.610159 10.635363 7.706208 8.992862 7.504096 6.195928 6.143449 4.336496 2.487082 2.521757 0.000000 5.009893 3.089837 7.613165 8.899073 7.591692 7.178171 10.169978 9.221492 8.247583 6.304305 6.471550 4.371655 2.971113 5.357798 2.944344 5.318987 2.193556 4.276663 1.106687 8.933769 8.380386 6.675745 8.132225 11.062009 10.414105 10.174056 8.494331 10.195497 9.435149 8.572744 7.688277 9.202144 6.148733 6.598739 5.451084 6.768865 6.978466 6.390063 2.274016 6.334011 4.716243 0.000000 4.798824 3.207075 7.051548 8.217177 6.997308 6.936260 9.589568 8.257687 7.919188 5.632345 6.245865 4.187777 2.856366 5.167866 2.885361 5.166911 2.203717 4.184336 1.104743 8.318953 7.605523 6.617648 7.989703 10.422632 9.781466 9.784526 7.428931 9.202840 8.412137 8.200776 7.588150 8.892059 5.198410 5.935464 5.020046 6.788847 6.523742 6.178813 2.343764 6.179818 4.665226 1.787374 0.000000 4.918814 2.490416 6.911325 8.254873 6.575412 6.738101 9.449650 8.480747 7.192243 5.139241 6.371704 4.713062 3.500239 5.957894 4.015203 6.247928 2.146458 5.420662 1.100654 8.506389 7.274950 6.159389 7.768421 10.400071 9.517768 9.530446 7.830381 9.520983 8.499832 7.334298 6.734689 8.230473 5.028193 5.206065 4.418366 6.895205 6.899064 6.885555 3.595832 7.325763 6.033007 1.788753 1.800591 0.000000 C16H25NO2 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 0 238.17669999999987 AuxInfo=1/0/N:7,8,9,10,19,18,16,15,14,6,11,4,5,17,13,12,3,2,1/E:(1,2,3,4)(12,13)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.1/rA:44OO1NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s1s6;s1;s12;s12;s13;s14;s2s13;s15s16;s17;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5989159 0.1991333 0.1656749 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= 13530 NPrTT= 67635 LenC2= 12030 LenP2D= 37715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.37D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 234 234 234 234 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -828.319784602895 -828.474555035954 -0.154770433060 -828.608844660130 -0.134289624176 -825.747553258991 2.861291401140 -828.424490642826 -2.676937383835 -828.737468098946 -0.312977456121 -828.753257579621 -0.015789480675 -828.759738486215 -0.006480906593 -828.760385544681 -0.000647058467 -828.760413521560 -0.000027976878 -828.760417547049 -0.000004025490 -828.760520689312 -0.000103142263 -828.760521135429 -0.000000446117 -828.760521046198 0.000000089231 -828.760521170337 -0.000000124138 -828.760521179085 -0.000000008749 -828.760521179783 -0.000000000697 -828.760521179880 -0.000000000097 -828.760521179867 0.000000000013 -828.760521180 19 8.244701012592e+02 -4.874788786411e+03 1.748986241923e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391502. IVT= 195202 IEndB= 195202 NGot= 4160749568 MDV= 3742356707 LenX= 3742356707 LenY= 3742298666 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= 28920 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 4160748884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425209117. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.82D+02 1.14D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.19D+02 2.19D+00. 132 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 3.89D-01 6.21D-02. 132 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.13D-04 7.89D-04. 63 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.14D-08 1.08D-05. 3 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.31D-12 8.95D-08. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 6.48D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 596 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.326 -5.644 209.115 17.922 2.170 133.282 380.097 -29.370 389.060 47.405 -1.791 222.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2782.900S Mon May 1 21:08:44 2017 -18.79014 -18.73848 -13.96866 -9.98108 -9.97611 -9.95022 -9.92484 -9.91996 -9.91977 -9.91816 -9.91707 -9.91331 -9.91223 -9.90870 -9.89074 -9.87794 -9.87557 -9.86898 -9.85024 -0.97213 -0.93272 -0.82404 -0.78295 -0.70870 -0.70216 -0.69685 -0.67189 -0.65677 -0.63696 -0.61079 -0.59293 -0.57635 -0.56816 -0.53579 -0.53040 -0.50314 -0.47802 -0.46767 -0.43373 -0.43222 -0.42812 -0.41902 -0.40128 -0.39927 -0.39621 -0.38718 -0.37687 -0.37287 -0.36387 -0.35859 -0.34598 -0.34429 -0.34267 -0.33904 -0.33334 -0.32681 -0.32551 -0.32120 -0.31657 -0.31442 -0.30098 -0.29704 -0.29462 -0.28256 -0.28001 -0.27861 -0.27043 -0.26277 -0.23528 -0.19923 -0.18281 -0.14197 -0.08512 -0.03506 -0.00380 0.04879 0.07493 0.08739 0.09199 0.09722 0.10094 0.10480 0.10655 0.12066 0.12288 0.12616 0.12845 0.13135 0.13496 0.13755 0.14098 0.14467 0.14757 0.15100 0.16059 0.16975 0.17592 0.17705 0.18194 0.18381 0.18429 0.18690 0.19043 0.19487 0.19972 0.20611 0.20984 0.22326 0.22681 0.23384 0.23597 0.23926 0.24149 0.25045 0.25144 0.25993 0.26790 0.26886 0.27473 0.28056 0.29017 0.29695 0.30471 0.31480 0.31980 0.32252 0.32586 0.32918 0.33955 0.34453 0.35268 0.35627 0.35945 0.36298 0.36695 0.37640 0.38319 0.38515 0.39410 0.39639 0.40525 0.41081 0.41491 0.42291 0.42680 0.43816 0.44100 0.44840 0.45205 0.45836 0.46521 0.47992 0.48939 0.49765 0.51195 0.52109 0.53313 0.54759 0.55465 0.56928 0.58043 0.59964 0.61227 0.62413 0.65102 0.66405 0.67831 0.70442 0.72457 0.76940 0.80505 0.81041 0.81403 0.82393 0.84750 0.88478 0.89247 0.89379 0.90509 0.91325 0.92755 0.94503 0.95853 0.96465 0.97671 0.98379 1.00101 1.00305 1.02032 1.03708 1.04306 1.05427 1.07783 1.09419 1.09901 1.10474 1.11074 1.12309 1.12640 1.14461 1.14890 1.15697 1.17034 1.17566 1.18752 1.20003 1.21646 1.22561 1.26345 1.28008 1.29428 1.31856 1.34669 1.36116 1.37164 1.44058 1.45923 1.49691 1.54962 1.70075 1.83294 22.28581 22.48678 22.50713 22.52779 22.55610 22.56836 22.58869 22.62808 22.63466 22.64591 22.66425 22.67020 22.68302 22.69274 22.69561 22.77265 31.56508 41.55643 41.58511 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 44 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 H H -0.220732 -0.215765 -0.124466 -0.049657 -0.025075 -0.406896 -0.693701 -0.686558 -0.708465 -0.690462 -0.266040 0.273118 0.157007 -0.359344 -0.309610 -0.226481 0.129473 -0.276213 -0.794344 0.184896 0.185629 0.237612 0.186421 0.208623 0.214314 0.212638 0.230454 0.203769 0.205314 0.215404 0.208645 0.227421 0.210152 0.183992 0.278811 0.199397 0.214534 0.253883 0.244681 0.228536 0.231079 0.232483 0.236397 0.259126 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 O O N C C C C C C C C C C C C C C C C -0.220732 -0.215765 -0.124466 0.135239 0.160554 0.017137 -0.058126 -0.047020 -0.056995 -0.017507 0.147891 0.273118 0.157007 -0.105461 -0.064929 0.002055 0.129473 -0.045134 -0.066338 0.00000 2.64743958e-01 -1.23934466e+00 1.43521447e-01 2.34326434e+02 -5.64384539e+00 2.09115441e+02 1.79224009e+01 2.16990586e+00 1.33281739e+02 -11.5075 -0.0006 -0.0005 0.0002 4.8559 8.2194 18.1566 26.2889 35.3704 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2794 26.1471 35.2882 53.4262 68.5684 85.7135 95.2603 105.8266 116.3101 151.3420 182.8126 192.8891 210.1798 218.3554 229.5001 239.0793 244.2537 252.2555 273.8633 290.5379 315.6896 338.6686 352.0164 374.3317 388.1991 424.1547 437.4992 475.6587 501.0376 516.0831 530.4770 548.7394 572.3798 597.6668 607.6192 668.0829 702.7966 743.1331 757.6210 768.1767 826.1573 851.7786 865.6288 888.1950 904.0290 908.8100 924.6121 929.4850 938.1865 941.5795 947.9512 970.6017 979.7987 1019.3998 1022.4707 1037.4597 1063.8110 1066.9560 1086.8261 1119.5745 1126.9277 1136.6725 1141.0051 1163.9284 1178.9206 1184.2282 1209.5108 1228.4849 1233.5085 1247.7782 1281.9534 1293.6132 1296.6533 1302.8071 1352.5826 1363.9392 1365.9540 1368.6595 1370.7996 1379.4889 1382.2030 1385.9957 1390.7345 1399.6456 1426.8456 1445.5947 1451.3952 1455.2837 1458.7236 1462.2971 1467.2844 1468.6131 1473.4841 1478.5789 1479.6381 1482.8359 1486.8116 1492.9405 1564.5090 1595.9735 1606.3360 2882.3082 2950.6998 2959.2929 2970.4459 2975.0563 2979.2117 2979.5397 2984.7436 2998.8594 3023.3035 3063.3787 3063.8029 3068.4874 3069.5709 3073.1540 3074.0858 3075.7652 3084.4896 3090.1609 3093.0559 3122.2965 3132.7741 3150.5990 3167.3174 3176.0657 3.3619 4.3290 3.9863 3.7881 3.4466 2.7212 4.4991 3.8465 4.1313 3.1745 1.0987 2.1486 1.1230 1.2501 3.8019 2.4302 2.4879 1.3251 1.0585 2.0852 2.6486 3.4827 2.8424 2.9727 2.6703 3.3680 3.0366 2.7255 3.5629 3.0988 3.5039 2.4117 3.9487 2.8105 5.4188 2.6532 4.4751 2.8928 1.3590 4.1313 2.6663 1.4983 2.4512 3.2357 1.2630 1.3620 1.3798 1.2807 2.0942 1.5790 1.8588 2.6343 1.3329 1.8080 2.1432 3.1075 1.7530 1.9451 2.3064 2.2425 2.2799 1.7804 1.9402 1.9913 1.0884 1.7430 2.4954 2.3159 1.7177 3.9401 1.5043 1.2645 1.3418 1.3128 1.4447 1.3380 1.2368 1.2265 1.3408 1.5764 1.2447 2.5836 1.2879 1.2159 2.1099 1.0868 1.1372 1.1767 1.0528 1.0491 1.0532 1.0599 1.0725 1.0695 1.8163 1.0539 1.0515 1.0579 5.9822 7.6034 6.2389 1.0708 1.0583 1.0819 1.0349 1.0361 1.0358 1.0363 1.0375 1.0834 1.1051 1.0905 1.0990 1.0970 1.0994 1.0969 1.0985 1.0991 1.0997 1.1000 1.0996 1.0994 1.0861 1.0898 1.0934 1.0985 0.0006 0.0017 0.0029 0.0064 0.0095 0.0118 0.0241 0.0254 0.0329 0.0428 0.0216 0.0471 0.0292 0.0351 0.1180 0.0818 0.0875 0.0497 0.0468 0.1037 0.1555 0.2354 0.2075 0.2454 0.2371 0.3570 0.3424 0.3633 0.5270 0.4863 0.5810 0.4279 0.7622 0.5915 1.1787 0.6977 1.3023 0.9413 0.4596 1.4363 1.0722 0.6405 1.0822 1.5040 0.6082 0.6628 0.6950 0.6519 1.0860 0.8248 0.9842 1.4622 0.7539 1.1070 1.3201 1.9706 1.1688 1.3046 1.6051 1.6561 1.7059 1.3553 1.4883 1.5894 0.8912 1.4402 2.1508 2.0593 1.5399 3.6144 1.4566 1.2468 1.3292 1.3128 1.5573 1.4665 1.3597 1.3537 1.4844 1.7674 1.4010 2.9242 1.4676 1.4034 2.5309 1.3381 1.4115 1.4683 1.3199 1.3217 1.3359 1.3468 1.3720 1.3776 2.3428 1.3654 1.3695 1.3892 8.6271 11.4107 9.4848 5.2415 5.4288 5.5824 5.3800 5.4033 5.4167 5.4205 5.4455 5.7403 5.9514 6.0292 6.0780 6.0856 6.1034 6.1035 6.1162 6.1262 6.1645 6.1887 6.1980 6.3147 6.2804 6.3733 6.4624 6.5290 0.5480 1.8830 1.8034 2.7658 0.0914 0.6693 2.4081 0.6557 0.6787 2.4634 0.7470 1.4742 0.1379 0.6330 2.2348 0.9057 0.4252 0.9311 0.0530 0.2190 0.1662 1.3756 1.3062 0.6764 1.2150 0.8326 3.1318 8.1565 2.3709 6.2476 9.3424 3.2280 16.9160 2.4269 20.6421 2.4499 5.4322 3.3076 92.3711 0.6166 3.4434 0.8413 11.1821 28.0685 1.2256 2.6350 5.4701 1.4685 38.1761 7.5886 16.4238 31.4103 0.3081 3.6537 20.3296 5.7652 1.1833 14.4883 29.5321 0.9782 40.1855 25.6734 10.0791 29.1516 20.8492 49.1972 57.4766 221.3739 42.5644 160.7056 33.7338 20.6363 11.8213 4.4901 6.0912 11.9393 55.5639 3.4125 11.3822 26.4433 12.1586 3.9048 28.4095 13.6625 45.6449 4.9584 71.0687 14.1854 0.0211 2.2175 18.0152 9.6812 15.0276 11.0963 47.9761 1.4954 19.9853 14.0517 96.1687 56.4580 164.6874 64.4935 45.8155 53.0364 29.1201 25.6297 34.4718 17.3250 5.9268 28.1404 39.7257 10.6176 11.2963 29.4379 40.1671 15.6650 34.0099 121.2560 24.7399 46.6095 24.8694 14.4482 3.9497 12.4850 26.8476 11.4393 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 1 1 0.01 0.01 0.02 -0.02 0.00 0.01 -0.02 -0.03 0.01 -0.06 -0.03 -0.07 0.01 -0.03 0.07 0.01 0.01 0.01 -0.04 0.04 -0.11 -0.11 -0.10 -0.08 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