Gaussian 09 GINC-KIMIK2075 CBGUSER 000227582 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.23809999999986 0 1 AuxInfo=1/0/N:17,18,21,19,20,13,14,9,10,11,12,15,16,22,23,5,4,7,8,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:43NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s3;s3;s4;s4;s6s9;s6s10;s7;s7;s8;s8;s1;s1;s13;s14;s19s20;s2s15;s2s16;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17820.inp" -scrdir="/scratch/" chk=000227582.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227582 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 14 14 12 12 12 12 12 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 14.0030740 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 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 2 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R45 1 1 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 6 17 18 22 23 5 7 8 5 9 10 24 11 12 13 14 15 16 11 25 12 26 27 28 19 29 20 30 22 31 23 32 33 34 35 36 37 38 21 39 21 40 41 42 43 1.4257 1.4894 1.4893 1.3593 1.3591 1.3456 1.4831 1.481 1.4668 1.4051 1.406 1.097 1.4151 1.4157 1.4039 1.4044 1.4036 1.4037 1.3911 1.0914 1.3909 1.0903 1.0879 1.0875 1.3975 1.0886 1.3967 1.0893 1.4026 1.0879 1.4028 1.0876 1.1047 1.1022 1.1012 1.1024 1.1045 1.1011 1.3983 1.0888 1.3991 1.0889 1.0881 1.096 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 17 22 5 5 7 5 5 9 3 3 4 1 1 11 3 3 13 3 3 15 4 4 11 4 4 12 6 6 9 6 6 10 7 7 19 7 7 20 8 8 22 8 8 23 1 1 1 33 33 34 1 1 1 36 36 37 13 13 21 14 14 21 19 19 20 2 2 15 2 2 16 1 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 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 18 18 23 7 8 8 9 10 10 4 24 24 11 12 12 13 14 14 15 16 16 11 25 25 12 26 26 9 27 27 10 28 28 19 29 29 20 30 30 22 31 31 23 32 32 33 34 35 34 35 35 36 37 38 37 38 38 21 39 39 21 40 40 20 41 41 15 42 42 16 43 43 116.4444 116.4738 111.4454 117.7973 120.8404 124.1167 115.04 121.8114 119.5052 118.6677 126.2246 119.5996 114.1751 120.6114 120.619 118.457 120.2291 120.0244 119.7464 120.7489 120.3732 118.8733 120.9467 119.5995 119.4538 120.9683 119.6898 119.3394 120.5028 120.4565 119.0368 120.449 120.4152 119.128 119.9634 119.9766 120.0592 119.9691 119.8582 120.1727 118.7356 120.4436 120.8161 118.7319 120.537 120.7301 109.5137 109.4581 113.7965 106.7783 108.4988 108.5536 109.4258 109.519 113.7927 106.7711 108.5174 108.5731 120.2164 119.8145 119.9691 120.2186 119.8298 119.9515 119.8852 120.0763 120.0385 122.931 115.9283 121.1407 122.9302 115.9342 121.1356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 18 6 6 6 18 18 18 6 6 6 17 17 17 23 23 22 22 7 7 8 8 5 5 8 8 5 5 7 7 9 9 10 10 5 5 10 10 5 5 9 9 1 1 12 12 1 1 11 11 3 3 14 14 3 3 13 13 3 3 16 16 3 3 15 15 4 4 25 25 4 4 26 26 7 7 29 29 7 7 30 30 8 8 31 31 8 8 32 32 13 13 39 39 14 14 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 6 6 6 6 17 17 17 17 17 17 18 18 18 18 18 18 22 22 23 23 5 5 5 5 7 7 7 7 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 11 12 11 12 33 34 35 33 34 35 36 37 38 36 37 38 15 42 16 43 4 24 4 24 13 14 13 14 15 16 15 16 3 24 3 24 11 25 11 25 12 26 12 26 9 27 9 27 10 28 10 28 19 29 19 29 20 30 20 30 22 31 22 31 23 32 23 32 6 27 6 27 6 28 6 28 21 39 21 39 21 40 21 40 2 42 2 42 2 43 2 43 20 41 20 41 19 41 19 41 25.8568 -160.6628 160.5952 -25.9243 -57.159 -173.9037 64.4538 165.9303 49.1856 -72.4569 173.925 57.2045 -64.5055 -49.178 -165.8985 72.3915 0.1238 -179.9419 -0.0071 179.9052 179.071 -1.2365 -1.5821 178.1104 -54.4313 125.5237 126.1655 -53.8795 -58.92 121.8692 120.4611 -58.7497 -45.0339 135.2591 136.4298 -43.2772 -179.1783 0.7228 -0.6302 179.271 179.6651 -0.9177 1.0827 -179.5001 173.5502 -5.7291 -0.0688 -179.3481 -173.1025 5.871 0.516 179.4895 179.772 -0.5339 -0.1832 179.511 -179.6209 0.3543 0.3343 -179.6905 -179.4115 1.3737 -0.1891 -179.4038 179.5221 -0.1266 0.2966 -179.3521 0.1349 179.4244 -179.7664 -0.4769 -1.0378 179.9756 179.5429 0.5563 -0.0584 179.9205 -179.7523 0.2266 -0.2447 179.8341 179.7802 -0.141 -0.0246 -179.9557 179.1871 -0.744 -0.2041 179.8881 179.4439 -0.4639 0.1494 -179.9302 -179.8295 0.0909 0.0027 -179.9178 179.9238 0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 258 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= 15931 NPrTT= 81546 LenC2= 13555 LenP2D= 42638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.86D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00505 0.00610 0.00697 0.01033 0.01060 0.01392 0.01706 0.01737 0.01771 0.01872 0.01910 0.01950 0.02007 0.02023 0.02040 0.02047 0.02052 0.02066 0.02068 0.02081 0.02088 0.02097 0.02104 0.02107 0.02112 0.02115 0.02116 0.02120 0.02128 0.02138 0.02144 0.02186 0.02248 0.02583 0.03040 0.06939 0.06965 0.07214 0.07279 0.15381 0.15879 0.15963 0.15970 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16005 0.16020 0.16023 0.16076 0.16136 0.16170 0.16313 0.21371 0.21979 0.21993 0.22030 0.22128 0.22669 0.22839 0.22964 0.23479 0.23746 0.24164 0.24569 0.24972 0.25061 0.25625 0.28203 0.28871 0.32671 0.32991 0.33136 0.33216 0.33427 0.33456 0.33559 0.33587 0.33663 0.34116 0.34123 0.34139 0.34531 0.34761 0.34791 0.34906 0.34938 0.34953 0.34988 0.35046 0.35067 0.35095 0.35189 0.35302 0.35560 0.38421 0.40424 0.41194 0.41285 0.41579 0.41730 0.43186 0.43835 0.44409 0.45081 0.45188 0.45254 0.45549 0.45755 0.45926 0.46599 0.48062 0.50607 0.51067 0.52541 0.57369 RFO step: Lambda=-2.20692388D-08. 1 2 0.00068941 0.00000035 0.00000099 0.00000095 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 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.63924 2.77603 2.77509 2.58793 2.58512 2.61686 2.82371 2.82735 2.77388 2.69855 2.69722 2.07988 2.71093 2.70736 2.69498 2.69367 2.68799 2.68717 2.64877 2.06682 2.65111 2.07455 2.06659 2.06635 2.66571 2.07091 2.66574 2.07018 2.66527 2.06782 2.66897 2.06903 2.09619 2.08111 2.09484 2.08102 2.09666 2.09525 2.67337 2.07140 2.67340 2.07114 2.07054 2.07143 2.07160 2.09645 2.09615 2.09036 2.02959 2.08366 2.15395 2.04483 2.18200 2.06808 2.03163 2.29005 2.01371 1.97937 2.11727 2.11976 2.04609 2.11349 2.11508 2.05458 2.12145 2.12489 2.03599 2.12761 2.08771 2.06768 2.13833 2.07296 2.07185 2.11624 2.09770 2.06919 2.10565 2.10183 2.07569 2.11453 2.08212 2.08601 2.11387 2.08395 2.08521 2.08971 2.09584 2.09763 2.08956 2.09904 2.09457 1.95359 1.91012 1.94888 1.88306 1.88306 1.88260 1.90977 1.95420 1.94847 1.88351 1.88226 1.88309 2.10066 2.08851 2.09386 2.10162 2.08738 2.09417 2.08085 2.10106 2.10121 2.16102 2.01772 2.10444 2.16032 2.01843 2.10444 -0.00808 3.12146 -3.12691 0.00263 -1.07246 3.12401 1.04084 2.04644 -0.04027 -2.12344 -3.11333 1.08242 -1.03106 0.05095 -2.03649 2.13322 0.00817 -3.12830 -0.00043 3.13934 2.97888 -0.15027 -0.20539 2.94865 -0.57126 2.56036 2.61037 -0.54120 -0.86771 2.31996 2.23209 -0.86342 -0.38909 2.74025 2.81312 -0.34072 -3.11306 0.00743 -0.03095 3.08954 3.12625 -0.02610 0.04008 -3.11228 -3.12653 0.02704 0.02663 -3.10298 3.13538 -0.01392 -0.01780 3.11609 3.10714 -0.06931 -0.02481 3.08193 -3.11069 0.01193 0.02125 -3.13931 -3.11155 0.02773 -0.01380 3.12547 3.11856 -0.02785 0.02091 -3.12550 -0.00187 3.12794 -3.12259 0.00721 -0.01615 3.13304 3.13619 0.00220 0.01277 3.13548 -3.09389 0.02883 -0.00565 3.13057 -3.12826 0.00796 -0.00081 3.13541 -3.14008 -0.00386 -0.01450 3.12900 3.13189 -0.00779 0.00358 3.13415 -3.11908 0.01149 -0.00710 -3.13767 3.13989 0.00932 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00014 0.00002 0.00008 -0.00003 0.00003 0.00005 0.00011 0.00005 0.00007 -0.00004 -0.00001 0.00006 0.00002 -0.00006 -0.00010 -0.00005 -0.00007 0.00007 0.00004 0.00007 0.00003 -0.00004 -0.00008 0.00004 -0.00002 0.00007 0.00001 -0.00003 0.00001 -0.00009 -0.00004 0.00001 -0.00003 -0.00002 -0.00006 0.00001 0.00002 0.00005 0.00006 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00005 -0.00002 0.00002 -0.00001 0.00006 0.00003 0.00001 -0.00001 0.00001 0.00003 -0.00005 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00006 0.00000 -0.00016 0.00015 0.00001 -0.00003 0.00000 0.00003 0.00005 -0.00007 0.00002 -0.00007 0.00005 0.00002 -0.00010 0.00007 0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00005 -0.00001 -0.00002 0.00002 -0.00001 -0.00004 0.00005 -0.00002 0.00002 0.00000 -0.00002 -0.00006 0.00008 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00007 -0.00002 0.00001 0.00001 0.00003 0.00004 0.00000 -0.00011 0.00009 -0.00005 0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00078 0.00093 -0.00051 -0.00036 0.00030 0.00034 0.00030 0.00159 0.00163 0.00159 -0.00095 -0.00081 -0.00083 -0.00223 -0.00210 -0.00212 0.00002 0.00000 -0.00002 -0.00003 -0.00042 -0.00009 -0.00025 0.00008 -0.00022 -0.00039 -0.00038 -0.00056 0.00046 0.00055 0.00062 0.00072 0.00019 -0.00013 0.00025 -0.00008 0.00014 0.00026 0.00008 0.00020 -0.00017 -0.00020 -0.00012 -0.00014 -0.00010 -0.00005 -0.00024 -0.00019 0.00007 0.00011 0.00021 0.00025 -0.00004 0.00003 0.00013 0.00020 0.00005 0.00008 -0.00012 -0.00009 0.00007 0.00000 -0.00001 -0.00009 -0.00007 -0.00010 0.00002 -0.00001 0.00010 0.00005 -0.00002 -0.00007 -0.00003 -0.00007 -0.00001 -0.00004 -0.00005 -0.00001 -0.00012 -0.00007 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00007 0.00009 0.00000 0.00001 0.00002 0.00003 -0.00004 0.00002 -0.00008 -0.00003 0.00005 -0.00001 0.00009 0.00004 2.63925 2.77603 2.77510 2.58796 2.58508 2.61686 2.82374 2.82734 2.77388 2.69855 2.69721 2.07988 2.71094 2.70737 2.69497 2.69364 2.68804 2.68715 2.64875 2.06682 2.65111 2.07455 2.06659 2.06633 2.66571 2.07091 2.66574 2.07018 2.66523 2.06781 2.66899 2.06902 2.09616 2.08111 2.09486 2.08101 2.09664 2.09528 2.67336 2.07139 2.67340 2.07113 2.07055 2.07143 2.07160 2.09643 2.09614 2.09042 2.02958 2.08350 2.15411 2.04484 2.18197 2.06808 2.03165 2.29009 2.01365 1.97939 2.11720 2.11981 2.04611 2.11339 2.11514 2.05461 2.12144 2.12491 2.03597 2.12760 2.08767 2.06773 2.13832 2.07294 2.07187 2.11623 2.09766 2.06924 2.10563 2.10185 2.07569 2.11452 2.08206 2.08608 2.11385 2.08395 2.08522 2.08971 2.09581 2.09766 2.08957 2.09905 2.09455 1.95352 1.91010 1.94889 1.88306 1.88309 1.88264 1.90977 1.95409 1.94856 1.88346 1.88231 1.88311 2.10065 2.08852 2.09386 2.10161 2.08738 2.09418 2.08088 2.10105 2.10121 2.16103 2.01771 2.10444 2.16033 2.01845 2.10441 -0.00729 3.12239 -3.12742 0.00226 -1.07217 3.12435 1.04113 2.04803 -0.03864 -2.12186 -3.11427 1.08161 -1.03189 0.04871 -2.03859 2.13110 0.00819 -3.12830 -0.00045 3.13931 2.97846 -0.15036 -0.20564 2.94873 -0.57148 2.55996 2.60999 -0.54176 -0.86725 2.32051 2.23271 -0.86271 -0.38890 2.74012 2.81337 -0.34080 -3.11292 0.00769 -0.03087 3.08975 3.12608 -0.02630 0.03996 -3.11242 -3.12663 0.02699 0.02639 -3.10317 3.13545 -0.01381 -0.01759 3.11633 3.10710 -0.06928 -0.02468 3.08212 -3.11064 0.01201 0.02113 -3.13940 -3.11147 0.02773 -0.01381 3.12539 3.11849 -0.02794 0.02092 -3.12551 -0.00177 3.12799 -3.12261 0.00714 -0.01618 3.13297 3.13619 0.00215 0.01272 3.13548 -3.09401 0.02875 -0.00562 3.13056 -3.12825 0.00793 -0.00082 3.13542 -3.14002 -0.00377 -0.01451 3.12900 3.13192 -0.00776 0.00354 3.13417 -3.11916 0.01146 -0.00705 -3.13768 3.13998 0.00936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.002735 0.000689 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.386449e-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 R45 1 1 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 6 17 18 22 23 5 7 8 5 9 10 24 11 12 13 14 15 16 11 25 12 26 27 28 19 29 20 30 22 31 23 32 33 34 35 36 37 38 21 39 21 40 41 42 43 1.3966 1.469 1.4685 1.3695 1.368 1.3848 1.4942 1.4962 1.4679 1.428 1.4273 1.1006 1.4346 1.4327 1.4261 1.4254 1.4224 1.422 1.4017 1.0937 1.4029 1.0978 1.0936 1.0935 1.4106 1.0959 1.4106 1.0955 1.4104 1.0942 1.4124 1.0949 1.1093 1.1013 1.1085 1.1012 1.1095 1.1088 1.4147 1.0961 1.4147 1.096 1.0957 1.0962 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 17 22 5 5 7 5 5 9 3 3 4 1 1 11 3 3 13 3 3 15 4 4 11 4 4 12 6 6 9 6 6 10 7 7 19 7 7 20 8 8 22 8 8 23 1 1 1 33 33 34 1 1 1 36 36 37 13 13 21 14 14 21 19 19 20 2 2 15 2 2 16 1 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 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 18 18 23 7 8 8 9 10 10 4 24 24 11 12 12 13 14 14 15 16 16 11 25 25 12 26 26 9 27 27 10 28 28 19 29 29 20 30 30 22 31 31 23 32 32 33 34 35 34 35 35 36 37 38 37 38 38 21 39 39 21 40 40 20 41 41 15 42 42 16 43 43 120.1179 120.1007 119.7686 116.2868 119.385 123.4124 117.1599 125.0196 118.4923 116.4035 131.2099 115.3772 113.4096 121.3107 121.4535 117.2324 121.094 121.1849 117.7187 121.5501 121.7472 116.6534 121.9028 119.6171 118.4693 122.5175 118.7716 118.7081 121.2515 120.1893 118.5557 120.6446 120.4259 118.928 121.1538 119.2969 119.5195 121.1158 119.4017 119.4737 119.7317 120.0826 120.1855 119.7231 120.2661 120.0102 111.9324 109.4417 111.6626 107.8913 107.8914 107.8652 109.4219 111.9676 111.6392 107.9171 107.8457 107.8931 120.3588 119.6631 119.9693 120.4142 119.5981 119.987 119.2242 120.3821 120.3906 123.8174 115.6067 120.5753 123.7772 115.6473 120.5754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 18 18 6 6 6 18 18 18 6 6 6 17 17 17 23 23 22 22 7 7 8 8 5 5 8 8 5 5 7 7 9 9 10 10 5 5 10 10 5 5 9 9 1 1 12 12 1 1 11 11 3 3 14 14 3 3 13 13 3 3 16 16 3 3 15 15 4 4 25 25 4 4 26 26 7 7 29 29 7 7 30 30 8 8 31 31 8 8 32 32 13 13 39 39 14 14 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 6 6 6 6 17 17 17 17 17 17 18 18 18 18 18 18 22 22 23 23 5 5 5 5 7 7 7 7 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 11 12 11 12 33 34 35 33 34 35 36 37 38 36 37 38 15 42 16 43 4 24 4 24 13 14 13 14 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-178.7101 0.6584 -0.4066 -179.7751 179.9024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.23809999999986 AuxInfo=1/0/N:17,18,21,19,20,13,14,9,10,11,12,15,16,22,23,5,4,7,8,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:43NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s3;s3;s4;s4;s6s9;s6s10;s7;s7;s8;s8;s1;s1;s13;s14;s19s20;s2s15;s2s16;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.376774 0.000000 6.635426 4.298776 0.000000 4.253324 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9.119379 3.299224 1.108759 10.701846 11.350843 11.622482 8.159011 9.636445 6.793011 6.175858 4.662118 4.682441 2.311767 8.778690 10.109005 6.730860 9.729630 4.168208 3.364388 3.795757 1.786171 1.793396 0.000000 10.441291 8.521969 4.714760 6.368897 5.036625 9.091730 3.458689 5.934836 7.334582 6.977538 8.611708 8.313311 2.172988 3.915612 7.150370 6.196816 11.341916 11.111108 1.096137 3.436319 2.179931 8.312929 7.545588 4.437587 7.232246 6.561606 9.374056 8.879199 2.493222 5.011070 7.327135 5.554634 11.122621 12.350872 11.463647 12.175120 10.782456 11.112837 0.000000 11.471001 6.571734 4.714329 7.241405 5.843369 10.091906 3.457129 5.029009 7.913137 8.226737 9.300364 9.572499 3.914373 2.172185 5.876058 4.992619 12.158286 12.376172 3.436393 1.096000 2.180025 6.558841 5.821049 5.853092 7.486292 8.049749 9.884118 10.332439 5.009440 2.490995 6.269236 4.697618 12.104023 13.230261 11.875356 13.397344 12.431867 12.200305 4.346021 0.000000 11.979145 8.398496 5.453084 7.699804 6.239535 10.585804 3.959146 6.289572 8.572045 8.491401 9.949745 9.883568 3.445001 3.445575 7.390431 6.338006 12.802782 12.751198 2.183983 2.184091 1.095685 8.331610 7.458451 5.874623 8.288337 8.124153 10.641125 10.527240 4.344360 4.344210 7.679742 5.748564 12.654539 13.856313 12.731278 13.816503 12.585643 12.646142 2.516431 2.516806 0.000000 7.049947 2.091549 4.725893 5.136763 5.259285 6.179510 5.802966 3.448880 4.622027 6.125815 5.200383 6.580763 7.156141 5.797948 2.182568 3.855940 7.117300 8.215624 8.253329 7.107693 8.241632 1.096154 3.302112 6.248345 4.169164 6.789089 5.219660 7.495371 7.475547 4.957455 2.518170 4.949466 7.363826 8.035406 6.296022 8.866604 8.890724 8.047360 9.261141 7.377770 9.239346 0.000000 9.030024 2.090771 4.729758 6.252615 5.837126 7.985079 5.173342 3.449982 5.659641 7.661372 6.625219 8.415063 6.275930 4.984175 3.856686 2.184408 8.953551 10.397827 7.072484 5.953234 6.940419 3.302799 1.096242 6.773535 4.624229 8.302851 6.486433 9.491887 6.705084 4.410569 4.949750 2.517610 8.668032 9.996788 8.377447 11.107302 10.782208 10.575147 7.996599 6.174352 7.790294 4.173800 0.000000 0.4308081 0.1324167 0.1063892 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= 258 258 258 258 258 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 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= 15931 NPrTT= 81546 LenC2= 13385 LenP2D= 41995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.38D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 258 258 258 258 258 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -920.128648615359 -920.248445544418 -0.119796929059 -920.408952745775 -0.160507201357 -920.210500410380 0.198452335395 -920.416563189128 -0.206062778748 -920.438801032246 -0.022237843118 -920.439040621080 -0.000239588834 -920.439058303367 -0.000017682287 -920.439060233951 -0.000001930584 -920.439023750750 0.000036483201 -920.439031857355 -0.000008106605 -920.439029492785 0.000002364570 -920.439032286949 -0.000002794164 -920.439032362752 -0.000000075803 -920.439032363990 -0.000000001238 -920.439032364031 -0.000000000041 -920.439032364091 -0.000000000061 -920.439032364 17 9.164630757229e+02 -5.593981362864e+03 2.028992108321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. 8.15778873e-01 -8.47052212e-01 2.61237557e-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 7 7 6 6 6 6 6 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 0.005212297 0.016535330 0.014548487 0.002853035 0.012226754 -0.000337286 -0.017206810 0.008646231 -0.002458107 -0.010256438 -0.002247454 -0.001373383 0.014563540 -0.016708944 0.001672604 0.017531172 -0.005728828 -0.006119517 0.010359451 -0.000349084 -0.003028558 0.002178721 -0.009370973 0.003531698 -0.001309278 0.006457185 -0.004324737 -0.001020885 -0.004797651 0.001985538 0.002905651 0.004922260 -0.003624682 0.004749862 -0.002663352 0.004790269 0.000970930 -0.005286092 -0.003698995 -0.000440321 0.006131579 0.003474522 0.004638109 0.003867817 0.004810077 -0.004148835 0.004310496 -0.003760545 -0.000319780 -0.010911965 -0.010807351 -0.000113430 -0.011681660 -0.010261826 -0.003944019 -0.007259605 -0.006874917 -0.005234776 0.004797373 0.007852801 -0.010572926 -0.002640159 -0.000382060 0.002526249 0.003028817 0.003387017 -0.001112274 0.003872219 -0.003381155 -0.004841813 -0.000378558 0.003386436 -0.000781083 0.000440582 -0.001729079 -0.002359857 -0.002644222 0.002502206 0.000020621 0.001878694 -0.002001655 0.000681919 -0.001715879 0.002484684 0.003666031 -0.001160844 -0.003066860 0.001973815 0.002759981 0.002614740 0.001246753 -0.002132924 0.003292680 -0.002741908 -0.001572819 -0.003663355 0.002517368 0.000718857 0.001386329 0.000514364 -0.001328607 0.001097165 -0.002526163 0.004502549 0.004628596 0.000223523 0.000955601 -0.001399347 0.002354254 0.001459263 0.000470106 -0.002536611 0.004864464 0.004517726 -0.002157163 -0.002939253 -0.003433394 -0.002888738 0.001742968 0.003422125 -0.005238114 -0.000970591 -0.000130012 -0.000047996 0.000238055 0.000125413 0.000111555 0.000132388 -0.000124397 0.017531172 0.005482586 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -920.456074054116 -920.456091820176 -0.000017766060 -920.456091675215 0.000000144961 -920.456091879310 -0.000000204094 -920.456091897027 -0.000000017717 -920.456091902265 -0.000000005238 -920.456091902405 -0.000000000141 -920.456091902398 0.000000000007 -920.456091902431 -0.000000000033 -920.456091902 9 9.156214074549e+02 -5.534424817415e+03 1.999723244532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.030832 -13.990341 -9.948740 -9.937043 -9.936319 -9.928724 -9.927930 -9.927610 -9.914063 -9.911916 -9.908255 -9.907548 -9.904981 -9.903455 -9.903119 -9.902548 -9.902427 -9.902126 -9.900617 -9.900274 -9.899560 -9.899465 -9.899072 -0.874043 -0.854962 -0.781364 -0.768962 -0.746836 -0.705866 -0.687216 -0.683436 -0.681973 -0.669889 -0.660642 -0.647832 -0.608547 -0.572634 -0.563368 -0.546173 -0.544803 -0.537607 -0.518897 -0.495747 -0.478657 -0.465779 -0.446848 -0.438804 -0.428261 -0.421211 -0.415533 -0.408315 -0.402653 -0.399153 -0.394822 -0.379740 -0.375622 -0.375196 -0.371535 -0.369495 -0.368506 -0.359804 -0.347708 -0.344020 -0.336675 -0.328494 -0.324091 -0.316665 -0.313772 -0.296820 -0.294679 -0.290458 -0.277205 -0.255585 -0.238061 -0.233158 -0.222174 -0.221314 -0.202032 -0.194567 -0.158743 -0.078378 -0.050443 -0.046664 -0.032666 -0.027811 -0.012213 0.030907 0.063774 0.075246 0.086727 0.089175 0.092791 0.103296 0.105546 0.109320 0.111673 0.127000 0.129276 0.134116 0.135232 0.137004 0.139184 0.141646 0.150691 0.151306 0.153985 0.157766 0.158394 0.159317 0.171171 0.177536 0.178040 0.190225 0.199316 0.205794 0.209834 0.212100 0.219768 0.224115 0.225963 0.232409 0.234112 0.238460 0.261972 0.269986 0.276077 0.279382 0.282513 0.286730 0.290756 0.302012 0.306070 0.306546 0.312652 0.315806 0.320789 0.322028 0.328774 0.332049 0.337400 0.339920 0.345367 0.348336 0.351991 0.356989 0.361149 0.365771 0.369035 0.375210 0.378169 0.380262 0.385585 0.391873 0.394953 0.399833 0.403150 0.411469 0.415991 0.420114 0.427107 0.431563 0.433318 0.439505 0.441662 0.447232 0.450769 0.459133 0.464490 0.466870 0.483858 0.496823 0.502274 0.513687 0.521965 0.534305 0.535417 0.551692 0.565144 0.570708 0.578367 0.582022 0.588078 0.604584 0.608687 0.617105 0.631714 0.634133 0.639462 0.650421 0.659170 0.667899 0.672985 0.679166 0.688090 0.696839 0.711171 0.718558 0.730890 0.745708 0.758948 0.810662 0.827955 0.841878 0.852374 0.864026 0.887630 0.904171 0.911637 0.925641 0.941789 0.950098 0.956788 0.964996 0.976808 0.991936 1.005098 1.014613 1.027846 1.044891 1.047690 1.057814 1.064147 1.087221 1.088400 1.101952 1.104937 1.123455 1.134574 1.138086 1.146625 1.160871 1.169635 1.188962 1.209852 1.225411 1.280024 1.302809 1.313361 1.331798 1.349237 1.371004 1.416232 1.430000 1.491407 1.505907 1.527351 1.563330 22.282080 22.409467 22.454829 22.518385 22.519921 22.536548 22.561233 22.563289 22.579760 22.580933 22.612223 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15907 0.83123 0.80783 0.70045 0.94256 1.02066 1.13210 0.07952 0.16306 0.31363 1.15982 0.83031 0.89510 0.74230 0.85751 1.15814 0.89141 0.16614 0.28765 0.01609 1.17432 0.81384 0.74580 0.43035 0.90438 0.89203 0.80773 -0.07905 -0.18882 0.22415 1.17432 0.81393 0.74944 0.42963 0.90264 0.87910 0.83415 -0.12003 -0.14358 0.03459 1.17438 0.81384 0.74686 0.61638 0.91193 0.92767 0.76567 0.05028 0.18614 0.27299 1.17442 0.81406 0.76513 0.34075 0.83013 0.89794 0.83629 -0.08540 -0.04765 0.08441 1.17439 0.81382 0.75133 0.48257 0.90321 0.89162 0.79559 -0.11366 -0.11669 0.12759 1.17440 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0.89336 0.78532 0.08574 0.05835 0.21627 1.17442 0.81416 0.75459 0.53579 0.93217 0.88572 0.78391 0.13354 0.04457 0.19237 1.17443 0.81417 0.76671 0.49915 0.80927 0.91437 0.85668 0.20265 0.16498 0.14487 1.17443 0.81416 0.76677 0.50013 0.79553 0.92140 0.86258 0.19115 0.17238 0.15046 0.51627 0.25884 0.51686 0.23012 0.51676 0.25675 0.51788 0.24287 0.51809 0.24561 0.51653 0.23806 0.51571 0.23311 0.51319 0.22604 0.51307 0.23319 0.51061 0.25367 0.51331 0.26919 0.51075 0.25045 0.51329 0.26867 0.51058 0.25459 0.51077 0.25281 0.51641 0.25996 0.51626 0.25850 0.51603 0.25569 0.51690 0.24600 0.51679 0.24635 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 N N C C C C C 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 -0.150097 -0.004469 0.275270 0.445834 -0.466130 0.389927 0.290225 0.239301 -0.369909 -0.431014 -0.366649 -0.377380 -0.415709 -0.388800 -0.340645 -0.344091 -0.646690 -0.645014 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0.000000356 -0.000004281 -0.000004418 0.000000317 0.000001323 0.000005024 0.000002571 -0.000002393 0.000003543 0.000002621 -0.000003137 0.000001206 0.000003605 -0.000003881 0.000000924 0.000008068 -0.000003056 -0.000003032 -0.000003459 -0.000003059 -0.000001095 -0.000005205 0.000001673 0.000000033 0.000001148 0.000000058 0.000002284 -0.000004288 0.000001721 -0.000003508 0.000002595 -0.000000780 -0.000001376 -0.000003276 0.000000196 -0.000002609 0.000005489 -0.000002946 -0.000000310 0.000003692 280.23809999999986 AuxInfo=1/0/N:17,18,21,19,20,13,14,9,10,11,12,15,16,22,23,5,4,7,8,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:43NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s3;s3;s4;s4;s6s9;s6s10;s7;s7;s8;s8;s1;s1;s13;s14;s19s20;s2s15;s2s16;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000227582 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23809999999986 0 1 AuxInfo=1/0/N:17,18,21,19,20,13,14,9,10,11,12,15,16,22,23,5,4,7,8,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:43NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s3;s3;s4;s4;s6s9;s6s10;s7;s7;s8;s8;s1;s1;s13;s14;s19s20;s2s15;s2s16;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20415.inp" -scrdir="/scratch/" chk=000227582-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 000227582 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 14 14 12 12 12 12 12 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 14.0030740 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 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 2 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000178 0.000047 0.051089 0.015937 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.011999e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1698.6240731479 270 632 270 80 80 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 0 280.23809999999986 AuxInfo=1/0/N:17,18,21,19,20,13,14,9,10,11,12,15,16,22,23,5,4,7,8,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:43NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s3;s3;s4;s4;s6s9;s6s10;s7;s7;s8;s8;s1;s1;s13;s14;s19s20;s2s15;s2s16;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.889173 0.000000 6.795600 4.375515 0.000000 4.297173 5.442150 2.598198 0.000000 5.763004 5.277620 1.384784 1.467874 0.000000 1.396624 6.904911 5.415577 2.900625 4.366529 0.000000 8.184546 5.215766 1.494245 3.907642 2.486164 6.792061 0.000000 6.862794 2.879659 1.496172 3.188129 2.537314 5.575279 2.551928 0.000000 3.749247 4.822395 3.230532 1.428014 2.568978 2.471642 4.667140 3.220775 0.000000 3.745208 6.724590 3.808285 1.427305 2.488122 2.463663 4.946366 4.536714 2.426761 0.000000 2.467982 5.651747 4.620666 2.473763 3.845467 1.434564 6.058286 4.524479 1.401667 2.805131 0.000000 2.468051 7.354423 5.048943 2.481556 3.797332 1.432672 6.281715 5.548927 2.818540 1.402906 2.447753 0.000000 8.603844 6.528462 2.543158 4.388042 2.989587 7.221277 1.426121 3.815302 5.295199 5.209997 6.629304 6.566571 0.000000 9.312276 5.105827 2.543694 5.093062 3.725754 7.933552 1.425427 2.995903 5.744179 6.151471 7.132955 7.469936 2.440641 0.000000 6.456036 2.452476 2.547337 3.377157 3.164102 5.277998 3.709108 1.422421 3.240851 4.551407 4.294730 5.361093 5.014014 3.977936 0.000000 7.765941 2.452446 2.549410 4.339098 3.707271 6.543499 3.115214 1.421990 4.095188 5.749539 5.322929 6.692837 4.271066 3.263915 2.420752 0.000000 1.469014 7.854782 7.490763 5.189482 6.636650 2.483451 8.929444 7.308050 4.281154 4.946624 2.879629 3.809948 9.441044 9.995728 6.847613 8.012264 0.000000 1.468514 9.201442 7.773277 5.194371 6.608974 2.482799 9.089503 8.007649 4.954219 4.283993 3.810084 2.881099 9.397508 10.248716 7.586960 9.016274 2.541003 0.000000 9.987726 7.521827 3.840945 5.780262 4.368182 8.608465 2.470870 4.982773 6.704345 6.524768 8.039311 7.894205 1.410634 2.819600 6.179448 5.255054 10.844771 10.735737 0.000000 10.604422 6.325121 3.840930 6.332409 4.901803 9.214433 2.469814 4.386154 7.063985 7.299453 8.459199 8.660982 2.818393 1.410646 5.372752 4.472893 11.330854 11.488934 2.440689 0.000000 10.917176 7.443801 4.357422 6.630687 5.170016 9.522293 2.863462 5.222764 7.485663 7.468537 8.866771 8.856047 2.451210 2.451916 6.338269 5.348392 11.725062 11.718273 1.414686 1.414704 0.000000 7.027111 1.369473 3.832090 4.581927 4.526375 6.016295 4.870941 2.449979 4.105243 5.739297 4.916874 6.354707 6.217853 4.899909 1.410400 2.760226 7.156128 8.246650 7.310162 6.227158 7.323667 0.000000 8.196854 1.367988 3.835175 5.301205 4.906597 7.106374 4.457305 2.451191 4.778441 6.690961 5.797697 7.466926 5.663147 4.369949 2.760823 1.412358 8.229756 9.524289 6.583415 5.508325 6.526826 2.325122 0.000000 6.239367 6.303763 2.106039 2.156331 1.100623 4.870430 2.613464 3.488661 3.462099 2.625449 4.607580 4.018194 2.650785 3.902473 4.149246 4.602765 7.263431 6.892131 3.918382 4.854331 4.869320 5.541523 5.876332 0.000000 4.616082 3.969754 3.005884 2.186129 2.822101 3.449731 4.405503 2.626597 1.093713 3.426810 2.149982 3.911740 5.160433 5.359135 2.813872 3.211277 4.889635 5.916525 6.534141 6.691257 7.205569 3.496076 3.805904 3.845040 0.000000 4.622334 7.407741 4.024410 2.179620 2.676248 3.449371 4.905520 5.002632 3.425543 1.097806 3.902838 2.157060 4.992020 6.096860 5.101445 6.270358 5.918858 4.905235 6.189148 7.111710 7.159122 6.388885 7.319442 2.367420 4.342493 0.000000 2.721754 5.557615 5.298702 3.449446 4.717167 2.198118 6.741250 4.950368 2.150828 3.898168 1.093593 3.448593 7.375984 7.740477 4.663311 5.521241 2.529426 4.184008 8.778302 9.086132 9.557014 4.996309 5.768983 5.560374 2.445787 4.995799 0.000000 2.726587 8.387772 5.952207 3.457318 4.644000 2.198845 7.093584 6.548295 3.911631 2.155890 3.450435 1.093465 7.273310 8.283958 6.329066 7.735210 4.189106 2.536585 8.538003 9.414980 9.535992 7.335969 8.530156 4.670523 5.004826 2.459163 4.372741 0.000000 7.975446 6.917638 2.754245 3.947542 2.734460 6.625925 2.182723 4.127096 4.888534 4.638645 6.131832 5.940206 1.095876 3.435971 5.298527 4.661061 8.849556 8.715493 2.171222 3.913512 3.439535 6.554091 6.072736 2.245939 4.883775 4.420239 6.912651 6.606937 0.000000 9.280264 4.312377 2.756094 5.236479 4.026864 7.940134 2.182926 2.678279 5.724436 6.354859 7.069773 7.594537 3.437049 1.095492 3.389774 2.904074 9.876382 10.272846 3.915025 2.170421 3.439719 4.116010 3.749532 4.418094 5.264255 6.410059 7.597663 8.448054 4.347185 0.000000 5.990671 3.428558 2.773420 3.039051 2.989450 4.821208 3.984805 2.186549 3.160765 3.957580 4.094474 4.740560 5.203122 4.360586 1.094240 3.424014 6.547617 6.983824 6.395209 5.731230 6.626637 2.176823 3.854309 3.864720 3.109033 4.432330 4.631551 5.617794 5.413835 3.854341 0.000000 8.329992 3.427696 2.780498 4.753859 3.958506 7.081767 2.935761 2.188662 4.612039 6.154061 5.878129 7.165959 3.834852 3.121195 3.425857 1.094883 8.601587 9.562915 4.683711 4.116802 4.811729 3.854244 2.177239 4.701181 3.739186 6.600739 6.096277 8.193559 4.234800 3.062113 4.350764 0.000000 2.146096 7.807829 7.437419 5.249692 6.641285 2.829785 8.835865 7.253127 4.219404 5.176749 2.888358 4.179124 9.276205 9.941973 6.971558 7.805977 1.109255 3.272591 10.667110 11.250401 11.588308 7.270249 8.036709 7.287917 4.687542 6.183727 2.340908 4.672254 8.639150 9.877123 6.823588 8.290617 0.000000 2.108972 8.860860 8.561524 6.206695 7.666574 3.388184 9.996161 8.392217 5.365200 5.826251 3.964526 4.576936 10.481727 11.068476 7.884262 9.104494 1.101277 2.575961 11.880731 12.401478 12.781898 8.151657 9.286645 8.242314 5.990731 6.729855 3.617624 4.740685 9.862521 10.944861 7.538689 9.700561 1.787131 0.000000 2.142225 7.138529 7.314675 5.213369 6.610840 2.813164 8.794014 6.931823 4.179232 5.164335 2.854353 4.176473 9.461907 9.743201 6.311495 7.597649 1.108542 3.295957 10.872457 11.117985 11.640145 6.444563 7.656202 7.354906 4.650577 6.179641 2.314681 4.687478 8.984448 9.506802 6.044987 8.288527 1.792999 1.786256 0.000000 2.108250 9.886272 8.769577 6.209657 7.646036 3.387359 10.116109 8.910398 5.830984 5.366983 4.576139 3.965625 10.449597 11.259777 8.430059 9.860298 2.575619 1.101227 11.798186 12.522049 12.776716 8.971168 10.271412 7.970163 6.723280 6.006095 4.734199 3.624722 9.763423 11.244951 7.856396 10.428837 3.342627 2.133807 3.355662 0.000000 2.146284 9.735232 7.858623 5.263868 6.608160 2.833560 9.079724 8.273020 5.194391 4.229657 4.184489 2.896303 9.218409 10.320797 8.023301 9.280788 3.269630 1.109505 10.511419 11.491147 11.585961 8.809822 9.920882 6.745870 6.190152 4.713611 4.669086 2.357803 8.443668 10.461484 7.438644 9.719644 3.726668 3.334627 4.165087 1.787585 0.000000 2.141666 9.230587 7.736018 5.214306 6.562530 2.808441 9.028710 7.997982 5.166892 4.180750 4.172793 2.850558 9.389365 10.121636 7.464072 9.119380 3.299224 1.108758 10.701846 11.350843 11.622482 8.159011 9.636445 6.793011 6.175858 4.662118 4.682441 2.311768 8.778690 10.109005 6.730861 9.729631 4.168208 3.364388 3.795757 1.786170 1.793396 0.000000 10.441292 8.521969 4.714761 6.368897 5.036625 9.091730 3.458689 5.934836 7.334582 6.977538 8.611708 8.313310 2.172988 3.915613 7.150370 6.196816 11.341917 11.111108 1.096137 3.436319 2.179931 8.312929 7.545589 4.437587 7.232247 6.561606 9.374056 8.879199 2.493222 5.011070 7.327135 5.554634 11.122620 12.350872 11.463647 12.175120 10.782456 11.112837 0.000000 11.471002 6.571734 4.714329 7.241405 5.843369 10.091906 3.457129 5.029009 7.913138 8.226738 9.300365 9.572499 3.914373 2.172185 5.876059 4.992619 12.158287 12.376172 3.436393 1.096000 2.180025 6.558841 5.821050 5.853093 7.486292 8.049749 9.884118 10.332439 5.009440 2.490995 6.269236 4.697618 12.104023 13.230261 11.875357 13.397344 12.431868 12.200306 4.346022 0.000000 11.979145 8.398497 5.453084 7.699804 6.239535 10.585805 3.959146 6.289572 8.572046 8.491402 9.949746 9.883568 3.445001 3.445575 7.390432 6.338006 12.802782 12.751198 2.183983 2.184091 1.095685 8.331610 7.458452 5.874623 8.288338 8.124154 10.641125 10.527240 4.344361 4.344211 7.679742 5.748564 12.654539 13.856313 12.731279 13.816503 12.585644 12.646143 2.516431 2.516807 0.000000 7.049947 2.091549 4.725893 5.136763 5.259286 6.179510 5.802966 3.448880 4.622027 6.125815 5.200383 6.580762 7.156141 5.797948 2.182568 3.855940 7.117300 8.215623 8.253330 7.107694 8.241632 1.096154 3.302111 6.248346 4.169163 6.789089 5.219659 7.495371 7.475547 4.957455 2.518170 4.949467 7.363825 8.035406 6.296022 8.866603 8.890724 8.047360 9.261142 7.377770 9.239347 0.000000 9.030024 2.090771 4.729758 6.252616 5.837126 7.985079 5.173342 3.449983 5.659641 7.661372 6.625219 8.415063 6.275930 4.984174 3.856687 2.184408 8.953551 10.397826 7.072484 5.953234 6.940419 3.302799 1.096242 6.773536 4.624229 8.302851 6.486432 9.491886 6.705084 4.410569 4.949749 2.517610 8.668031 9.996788 8.377448 11.107302 10.782207 10.575147 7.996599 6.174352 7.790295 4.173800 0.000000 C21H20N2 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 0 280.23809999999986 AuxInfo=1/0/N:17,18,21,19,20,13,14,9,10,11,12,15,16,22,23,5,4,7,8,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:43NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s3;s3;s4;s4;s6s9;s6s10;s7;s7;s8;s8;s1;s1;s13;s14;s19s20;s2s15;s2s16;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4308081 0.1324167 0.1063892 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= 15931 NPrTT= 81546 LenC2= 13385 LenP2D= 41995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.38D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 257 258 258 258 258 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -920.163456427045 -920.271550034280 -0.108093607235 -920.413343520497 -0.141793486217 -920.103660071711 0.309683448785 -920.419109648159 -0.315449576447 -920.455599123176 -0.036489475017 -920.456049873098 -0.000450749922 -920.456113542520 -0.000063669422 -920.456116150761 -0.000002608241 -920.456106306225 0.000009844536 -920.456112002631 -0.000005696407 -920.456106312495 0.000005690136 -920.456113708199 -0.000007395703 -920.456113932481 -0.000000224283 -920.456113938088 -0.000000005607 -920.456113938266 -0.000000000178 -920.456113938336 -0.000000000070 -920.456113938350 -0.000000000015 -920.456113938 18 9.156213018679e+02 -5.534424592481e+03 1.999723103527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241024 IEndB= 241024 NGot= 402653184 MDV= 402501971 LenX= 402501971 LenY= 402428630 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= 402652480 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= 1.52D-14 1.00D-09 XBig12= 1.86D+03 3.57D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 3.67D+02 5.02D+00. 129 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 1.70D+00 1.20D-01. 129 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 7.66D-04 2.88D-03. 90 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.33D-07 3.43D-05. 12 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 6.61D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 3.21D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 9.72D-15 Solved reduced A of dimension 621 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 472.008 2.400 254.041 8.997 -1.708 147.948 901.597 -14.871 508.865 30.950 -6.486 281.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6358S Sun Jan 7 18:18:55 2018 -14.03084 -13.99034 -9.94873 -9.93705 -9.93632 -9.92872 -9.92793 -9.92761 -9.91407 -9.91192 -9.90825 -9.90755 -9.90498 -9.90346 -9.90312 -9.90255 -9.90243 -9.90213 -9.90062 -9.90028 -9.89956 -9.89946 -9.89907 -0.87404 -0.85496 -0.78137 -0.76897 -0.74684 -0.70587 -0.68722 -0.68344 -0.68197 -0.66989 -0.66064 -0.64784 -0.60855 -0.57264 -0.56337 -0.54617 -0.54480 -0.53761 -0.51890 -0.49575 -0.47866 -0.46578 -0.44685 -0.43880 -0.42826 -0.42121 -0.41553 -0.40832 -0.40265 -0.39915 -0.39482 -0.37974 -0.37562 -0.37519 -0.37153 -0.36950 -0.36851 -0.35981 -0.34771 -0.34402 -0.33667 -0.32849 -0.32409 -0.31667 -0.31377 -0.29682 -0.29468 -0.29046 -0.27720 -0.25559 -0.23806 -0.23316 -0.22218 -0.22132 -0.20203 -0.19457 -0.15875 -0.07838 -0.05044 -0.04666 -0.03267 -0.02781 -0.01221 0.03091 0.06377 0.07525 0.08673 0.08918 0.09278 0.10330 0.10554 0.10932 0.11168 0.12699 0.12925 0.13411 0.13518 0.13700 0.13918 0.14164 0.15069 0.15131 0.15399 0.15777 0.15840 0.15932 0.17117 0.17754 0.17805 0.19018 0.19932 0.20581 0.20984 0.21209 0.21976 0.22411 0.22597 0.23240 0.23411 0.23847 0.26199 0.26996 0.27607 0.27938 0.28250 0.28674 0.29076 0.30201 0.30607 0.30654 0.31265 0.31581 0.32079 0.32209 0.32878 0.33210 0.33740 0.33991 0.34536 0.34834 0.35200 0.35701 0.36117 0.36579 0.36904 0.37522 0.37818 0.38026 0.38557 0.39187 0.39496 0.39983 0.40317 0.41148 0.41600 0.42013 0.42711 0.43156 0.43334 0.43950 0.44166 0.44723 0.45078 0.45915 0.46451 0.46689 0.48387 0.49683 0.50228 0.51371 0.52198 0.53432 0.53545 0.55169 0.56517 0.57070 0.57835 0.58199 0.58807 0.60458 0.60868 0.61711 0.63172 0.63414 0.63945 0.65043 0.65915 0.66791 0.67299 0.67917 0.68809 0.69684 0.71115 0.71854 0.73088 0.74572 0.75894 0.81067 0.82796 0.84186 0.85238 0.86400 0.88762 0.90418 0.91165 0.92564 0.94179 0.95010 0.95679 0.96499 0.97681 0.99193 1.00510 1.01462 1.02783 1.04491 1.04767 1.05781 1.06412 1.08726 1.08842 1.10198 1.10495 1.12347 1.13458 1.13809 1.14663 1.16088 1.16965 1.18896 1.20987 1.22539 1.28004 1.30281 1.31334 1.33178 1.34923 1.37101 1.41624 1.43001 1.49141 1.50591 1.52735 1.56334 22.28208 22.40947 22.45483 22.51838 22.51992 22.53654 22.56123 22.56329 22.57976 22.58093 22.61222 22.62919 22.65069 22.67927 22.68972 22.70749 22.73435 22.75932 22.77589 22.79348 22.80069 31.51988 31.54598 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 N N C C C C C 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 -0.150134 -0.004446 0.274988 0.445991 -0.465999 0.390207 0.290320 0.239314 -0.370036 -0.430952 -0.366790 -0.377446 -0.415723 -0.388780 -0.340540 -0.344078 -0.646606 -0.645129 -0.236242 -0.233651 -0.251206 -0.347284 -0.349087 0.224854 0.253057 0.226456 0.239244 0.236284 0.245398 0.251167 0.260770 0.253717 0.235687 0.217495 0.238763 0.218070 0.234840 0.236415 0.223628 0.225228 0.228258 0.237092 0.236886 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 21 22 23 N N C C C C C C C C C C C C C C C C C C C C C -0.150134 -0.004446 0.274988 0.445991 -0.241145 0.390207 0.290320 0.239314 -0.116979 -0.204496 -0.127546 -0.141162 -0.170326 -0.137613 -0.079770 -0.090361 0.045339 0.044196 -0.012614 -0.008423 -0.022948 -0.110192 -0.112201 0.00000 1.77781153e+00 -1.10874744e+00 -1.12292673e-01 4.72008137e+02 2.39974786e+00 2.54041192e+02 8.99737274e+00 -1.70778260e+00 1.47947912e+02 -7.1495 -0.0005 -0.0003 -0.0001 1.0489 4.4577 24.5556 29.2156 35.0157 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 24.4486 29.0616 34.7977 59.1378 66.9613 70.1225 80.8669 96.9133 116.0425 131.3449 182.2771 196.7087 207.9709 218.4466 245.4146 263.6752 284.6465 308.7463 371.9951 394.4591 395.5538 410.9887 420.6757 461.3827 468.0956 492.6465 521.7288 535.1042 569.1237 614.5115 627.7445 629.8056 647.9452 663.8219 702.8986 712.4941 727.4083 740.8419 755.3467 769.3748 803.0310 815.8246 821.6306 838.6394 852.2549 886.8859 889.0357 920.8633 934.1315 943.4659 950.6507 957.1880 958.6918 968.0244 974.1704 977.6766 987.7856 993.0205 995.8597 1028.7656 1056.5652 1062.6284 1082.6881 1085.9811 1106.9902 1109.9746 1133.1155 1149.6532 1166.7242 1172.0973 1194.1378 1207.1727 1219.3189 1242.7872 1259.9958 1268.7834 1288.6686 1314.4957 1326.8013 1330.1324 1359.7589 1364.9799 1375.3801 1393.5394 1400.8793 1429.1809 1435.2738 1445.9317 1458.0882 1463.8037 1465.1653 1475.0287 1481.2395 1492.7788 1505.0885 1525.0816 1532.3326 1547.4871 1575.9572 1577.3680 1589.0484 1609.7822 1631.5708 2940.8986 2948.6895 3007.4606 3011.1554 3080.6194 3096.6151 3106.6214 3114.0562 3121.2496 3125.8886 3128.1651 3128.9584 3141.8143 3149.2981 3149.5821 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