Gaussian 09 GINC-KIMIK2073 CBGUSER 000272071 EM64L-G09RevD.01 15-Mar-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 230.19929999999988 0 1 AuxInfo=1/0/N:18,19,12,11,10,9,13,14,5,3,15,16,7,8,6,2,17,4,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,17.3,18.3/rA:40NCCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s4;s6;s9;s10s11;s8;s8;s13;s14;s1s15s16;s1;s1;s2;s3;s3;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13389.inp" -scrdir="/scratch/" chk=000272071.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 000272071 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 14 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 1 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 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 2 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 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 18 18 18 19 19 19 17 18 19 3 4 7 20 5 21 22 6 9 6 23 24 10 8 25 26 13 14 11 27 12 28 12 29 30 15 31 16 32 17 33 17 34 35 36 37 38 39 40 1.4324 1.4905 1.4907 1.5576 1.5126 1.5402 1.1157 1.5478 1.1022 1.1016 1.4165 1.3875 1.502 1.1047 1.1045 1.3881 1.5024 1.1091 1.11 1.4018 1.4035 1.4064 1.0867 1.406 1.0861 1.3947 1.0879 1.0882 1.3938 1.0896 1.3923 1.0895 1.4128 1.0874 1.4141 1.0876 1.1007 1.1043 1.1021 1.1043 1.1007 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 3 3 3 4 4 7 2 2 2 5 5 21 2 2 6 3 3 3 6 6 23 4 4 5 2 2 2 8 8 25 7 7 13 4 4 11 6 6 12 9 9 12 10 10 11 8 8 15 8 8 16 13 13 17 14 14 17 1 1 15 1 1 1 35 35 36 1 1 1 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 18 18 18 18 18 18 19 19 19 19 19 19 18 19 19 4 7 20 7 20 20 5 21 22 21 22 22 6 9 9 6 23 24 23 24 24 5 10 10 8 25 26 25 26 26 13 14 14 11 27 27 12 28 28 12 29 29 11 30 30 15 31 31 16 32 32 17 33 33 17 34 34 15 16 16 35 36 37 36 37 37 38 39 40 39 40 40 115.8547 115.798 111.0057 104.556 112.8169 109.356 111.5133 109.5008 108.9942 107.7277 111.1024 110.2038 110.8691 110.9077 106.0627 111.211 128.3024 120.4822 105.2531 111.3903 111.3939 111.2016 111.3127 106.3904 111.2423 120.7719 127.9853 112.0323 109.5395 109.4625 110.9993 109.742 104.8101 120.8255 120.4791 118.695 118.7574 121.0616 120.1809 118.5889 121.0842 120.3269 120.6828 119.3813 119.9359 120.7158 119.362 119.9221 120.9633 119.8682 119.1684 120.9702 119.7118 119.318 120.4701 119.0095 120.5135 120.4626 119.1122 120.4178 120.7271 120.513 118.4373 113.9824 109.3543 109.3687 108.5789 108.5464 106.7585 109.3859 113.9581 109.3644 108.5474 106.7708 108.5647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 18 18 19 19 17 17 17 19 19 19 17 17 17 18 18 18 4 4 4 7 7 7 20 20 20 3 3 7 7 20 20 3 3 3 4 4 4 20 20 20 2 2 2 21 21 21 22 22 22 2 2 9 9 2 2 6 6 3 3 23 23 24 24 4 4 5 5 2 2 25 25 26 26 7 7 14 14 7 7 13 13 4 4 27 27 6 6 28 28 9 9 29 29 8 8 31 31 8 8 32 32 13 13 33 33 14 14 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 6 6 6 6 6 6 10 10 10 10 8 8 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 15 16 15 16 35 36 37 35 36 37 38 39 40 38 39 40 5 21 22 5 21 22 5 21 22 6 9 6 9 6 9 8 25 26 8 25 26 8 25 26 6 23 24 6 23 24 6 23 24 5 10 5 10 11 27 11 27 4 10 4 10 4 10 12 28 12 28 13 14 13 14 13 14 15 31 15 31 16 32 16 32 12 29 12 29 11 30 11 30 10 30 10 30 17 33 17 33 17 34 17 34 1 16 1 16 1 15 1 15 26.2652 -160.3593 158.8492 -27.7752 63.1228 -58.6036 -175.1822 -71.6348 166.6388 50.0602 58.3192 -63.3731 174.9282 -166.8955 71.4122 -50.2866 -0.913 -122.5304 120.2088 120.4383 -1.1791 -118.4399 -118.0919 120.2907 3.0299 0.4887 -178.7482 -121.7198 59.0433 117.5679 -61.669 67.3103 -56.32 -170.7189 -175.3727 60.9971 -53.4019 -54.3643 -177.9946 67.6065 0.9988 -119.625 121.7587 122.7611 2.1373 -116.479 -119.682 119.6942 1.0779 0.1466 -179.629 179.4517 -0.3239 179.4865 -0.4641 0.312 -179.6386 -0.7212 179.0342 120.0266 -60.2181 -121.5344 58.221 0.1088 -179.9198 -179.6258 0.3456 -106.314 73.9247 16.493 -163.2683 131.8752 -47.8861 179.9062 -0.2058 -0.3283 179.5597 -179.8826 0.118 0.351 -179.6483 -0.0964 179.927 179.8546 -0.1219 0.1077 -179.9614 -179.8639 0.067 -0.1155 179.9539 179.8609 -0.0696 0.3128 179.3614 -179.5759 -0.5273 -0.3578 -179.3707 179.6415 0.6286 173.2048 -0.3057 -5.8294 -179.3398 -173.1968 0.328 5.8032 179.328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 240 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 10511 LenP2D= 33681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.47D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00188 0.00210 0.00263 0.00594 0.00814 0.01023 0.01314 0.01471 0.01512 0.01553 0.01955 0.02011 0.02036 0.02053 0.02076 0.02086 0.02090 0.02100 0.02120 0.02130 0.02142 0.02156 0.02169 0.02367 0.03269 0.03432 0.04025 0.04309 0.05027 0.05437 0.05468 0.05955 0.06044 0.06907 0.06930 0.07078 0.07191 0.07268 0.07581 0.08175 0.09432 0.10243 0.12943 0.13330 0.15675 0.15879 0.15997 0.15997 0.15999 0.16000 0.16003 0.16015 0.16036 0.16044 0.16072 0.16166 0.16412 0.16753 0.18698 0.21983 0.22009 0.22073 0.22580 0.22717 0.23040 0.23163 0.24612 0.24908 0.25006 0.26029 0.26911 0.27733 0.28065 0.29867 0.30730 0.31612 0.31998 0.32429 0.32602 0.32690 0.32900 0.33164 0.33188 0.33240 0.33433 0.33454 0.33480 0.33507 0.33562 0.33658 0.33943 0.34870 0.34907 0.35010 0.35033 0.35078 0.35201 0.35257 0.35700 0.38011 0.38587 0.39956 0.41651 0.41741 0.43742 0.44605 0.44892 0.45570 0.45732 0.46598 0.47262 0.48995 0.51057 RFO step: Lambda=-2.17348996D-08. 1 2 3 0.00186588 0.00000165 0.00000000 0.00000204 0.00000176 0.00000176 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.65044 2.77028 2.77058 2.95501 2.88557 2.96568 2.09215 2.95105 2.08564 2.09020 2.68343 2.66446 2.88039 2.09614 2.08846 2.66397 2.87272 2.09293 2.09460 2.67808 2.68180 2.67802 2.07306 2.67873 2.07258 2.67570 2.07152 2.07164 2.66380 2.07487 2.65977 2.07565 2.70285 2.06691 2.70586 2.06706 2.09749 2.09805 2.08195 2.09790 2.09751 2.08200 2.09329 2.09461 2.09522 1.78754 1.97630 1.93952 1.93615 1.95128 1.87425 1.84299 1.95751 1.90575 1.97476 1.90359 1.87823 1.93394 2.24668 2.10186 1.79938 1.94062 1.96377 1.92613 1.97265 1.86286 1.92366 2.10243 2.25704 1.98384 1.89302 1.87727 1.92543 1.92226 1.85707 2.12883 2.11351 2.04072 2.08066 2.10682 2.09564 2.07994 2.10636 2.09686 2.10034 2.09345 2.08939 2.10109 2.09280 2.08929 2.13112 2.07949 2.07253 2.13069 2.08135 2.07111 2.10772 2.07519 2.10025 2.10837 2.07586 2.09894 2.11862 2.11681 2.04774 1.95234 1.95489 1.91075 1.87970 1.88129 1.88205 1.95426 1.95370 1.91048 1.87986 1.88151 1.88117 0.00395 3.14002 -3.12500 0.01107 1.04889 -1.06347 3.13302 -2.10536 2.06547 -0.02123 1.05680 -1.05628 -3.14095 -2.07213 2.09797 0.01331 -0.47201 -2.63032 1.57261 1.61392 -0.54438 -2.62465 -2.55805 1.56683 -0.51344 0.31141 -2.87107 -1.80239 1.29832 2.38921 -0.79328 1.19930 -0.94910 -2.95102 -3.08539 1.04940 -0.95252 -0.94840 -3.09679 1.18447 0.46318 -1.60063 2.59393 2.61055 0.54674 -1.54188 -1.58289 2.63648 0.54786 -0.02155 3.11045 -3.12615 0.00585 -3.10783 0.04572 -0.01057 -3.14020 -0.27918 2.87310 1.79474 -1.33617 -2.40395 0.74833 0.00181 3.13689 3.13177 -0.01634 -1.82822 1.29617 0.30232 -2.85647 2.34717 -0.81162 3.12263 -0.02921 -0.00244 3.12890 -3.12306 0.02777 0.00217 -3.13019 0.00775 -3.12886 3.13746 0.00086 -0.00462 3.13249 -3.13973 -0.00262 -0.00016 -3.13728 3.13645 -0.00067 0.00012 3.13450 -3.13126 0.00312 0.00042 -3.13522 3.13284 -0.00281 3.13875 0.00248 0.00448 -3.13180 -3.13903 -0.00274 -0.00346 3.13282 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00052 -0.00029 -0.00025 -0.00057 -0.00034 -0.00030 -0.00045 -0.00021 -0.00018 0.00001 0.00006 0.00007 -0.00006 -0.00001 0.00000 -0.00002 0.00003 0.00004 0.00006 0.00002 0.00006 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00005 -0.00001 -0.00011 -0.00007 -0.00008 -0.00004 -0.00001 -0.00002 -0.00006 -0.00007 -0.00279 -0.00250 -0.00299 -0.00270 -0.00303 -0.00274 0.00035 0.00039 0.00007 0.00011 -0.00034 -0.00029 -0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00014 -0.00005 -0.00018 0.00000 -0.00011 -0.00005 -0.00016 -0.00009 -0.00005 0.00004 0.00008 0.00010 0.00006 0.00020 0.00017 2.65039 2.77029 2.77061 2.95502 2.88555 2.96564 2.09215 2.95108 2.08564 2.09020 2.68340 2.66448 2.88038 2.09614 2.08845 2.66399 2.87273 2.09292 2.09462 2.67806 2.68181 2.67799 2.07306 2.67870 2.07257 2.67572 2.07152 2.07164 2.66381 2.07487 2.65975 2.07565 2.70283 2.06691 2.70588 2.06706 2.09747 2.09809 2.08193 2.09788 2.09754 2.08199 2.09321 2.09460 2.09530 1.78756 1.97609 1.93951 1.93622 1.95129 1.87435 1.84296 1.95747 1.90579 1.97474 1.90360 1.87827 1.93394 2.24669 2.10184 1.79938 1.94058 1.96377 1.92610 1.97270 1.86288 1.92367 2.10246 2.25701 1.98384 1.89295 1.87737 1.92529 1.92242 1.85702 2.12875 2.11361 2.04071 2.08065 2.10679 2.09568 2.07993 2.10632 2.09692 2.10036 2.09348 2.08934 2.10109 2.09284 2.08924 2.13115 2.07948 2.07251 2.13067 2.08143 2.07105 2.10770 2.07521 2.10025 2.10840 2.07587 2.09890 2.11862 2.11683 2.04772 1.95224 1.95500 1.91077 1.87967 1.88127 1.88208 1.95417 1.95380 1.91050 1.87982 1.88148 1.88120 0.00461 3.14064 -3.12408 0.01195 1.04776 -1.06455 3.13182 -2.10674 2.06413 -0.02268 1.05498 -1.05806 3.14035 -2.07369 2.09646 0.01168 -0.47199 -2.63024 1.57264 1.61394 -0.54430 -2.62461 -2.55805 1.56688 -0.51342 0.31137 -2.87111 -1.80223 1.29848 2.38918 -0.79330 1.19878 -0.94938 -2.95126 -3.08596 1.04906 -0.95282 -0.94884 -3.09701 1.18430 0.46319 -1.60057 2.59400 2.61049 0.54673 -1.54189 -1.58292 2.63651 0.54790 -0.02149 3.11047 -3.12609 0.00586 -3.10784 0.04570 -0.01058 -3.14022 -0.27923 2.87309 1.79463 -1.33623 -2.40403 0.74830 0.00180 3.13687 3.13171 -0.01641 -1.83101 1.29367 0.29933 -2.85917 2.34414 -0.81436 3.12298 -0.02882 -0.00237 3.12901 -3.12340 0.02748 0.00211 -3.13020 0.00775 -3.12887 3.13747 0.00085 -0.00462 3.13249 -3.13973 -0.00261 -0.00016 -3.13728 3.13647 -0.00065 0.00010 3.13436 -3.13132 0.00294 0.00042 -3.13533 3.13278 -0.00296 3.13867 0.00243 0.00451 -3.13173 -3.13893 -0.00268 -0.00326 3.13299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.006690 0.001866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.802215e-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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 18 18 18 19 19 19 17 18 19 3 4 7 20 5 21 22 6 9 6 23 24 10 8 25 26 13 14 11 27 12 28 12 29 30 15 31 16 32 17 33 17 34 35 36 37 38 39 40 1.4026 1.466 1.4661 1.5637 1.527 1.5694 1.1071 1.5616 1.1037 1.1061 1.42 1.41 1.5242 1.1092 1.1052 1.4097 1.5202 1.1075 1.1084 1.4172 1.4191 1.4171 1.097 1.4175 1.0968 1.4159 1.0962 1.0963 1.4096 1.098 1.4075 1.0984 1.4303 1.0938 1.4319 1.0938 1.1099 1.1102 1.1017 1.1102 1.11 1.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 18 3 3 3 4 4 7 2 2 2 5 5 21 2 2 6 3 3 3 6 6 23 4 4 5 2 2 2 8 8 25 7 7 13 4 4 11 6 6 12 9 9 12 10 10 11 8 8 15 8 8 16 13 13 17 14 14 17 1 1 15 1 1 1 35 35 36 1 1 1 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 18 18 18 18 18 18 19 19 19 19 19 19 18 19 19 4 7 20 7 20 20 5 21 22 21 22 22 6 9 9 6 23 24 23 24 24 5 10 10 8 25 26 25 26 26 13 14 14 11 27 27 12 28 28 12 29 29 11 30 30 15 31 31 16 32 32 17 33 33 17 34 34 15 16 16 35 36 37 36 37 37 38 39 40 39 40 40 119.9364 120.0126 120.0471 102.4183 113.2336 111.1261 110.933 111.8002 107.3864 105.5957 112.1569 109.1915 113.1454 109.0677 107.6148 110.8066 128.7253 120.4276 103.0968 111.1894 112.5157 110.3592 113.0247 106.7341 110.2177 120.4605 129.3191 113.6659 108.4618 107.5598 110.3189 110.1373 106.402 121.9732 121.095 116.9249 119.2129 120.7121 120.0715 119.172 120.6856 120.1414 120.3407 119.9457 119.713 120.3837 119.9084 119.7074 122.1042 119.1458 118.7474 122.0796 119.2523 118.666 120.7634 118.8998 120.3355 120.8005 118.9379 120.2607 121.388 121.2842 117.327 111.8611 112.0069 109.4779 107.6991 107.7897 107.8337 111.9709 111.939 109.4627 107.7081 107.8023 107.783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 18 18 19 19 17 17 17 19 19 19 17 17 17 18 18 18 4 4 4 7 7 7 20 20 20 3 3 7 7 20 20 3 3 3 4 4 4 20 20 20 2 2 2 21 21 21 22 22 22 2 2 9 9 2 2 6 6 3 3 23 23 24 24 4 4 5 5 2 2 25 25 26 26 7 7 14 14 7 7 13 13 4 4 27 27 6 6 28 28 9 9 29 29 8 8 31 31 8 8 32 32 13 13 33 33 14 14 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 6 6 6 6 6 6 10 10 10 10 8 8 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 15 16 15 16 35 36 37 35 36 37 38 39 40 38 39 40 5 21 22 5 21 22 5 21 22 6 9 6 9 6 9 8 25 26 8 25 26 8 25 26 6 23 24 6 23 24 6 23 24 5 10 5 10 11 27 11 27 4 10 4 10 4 10 12 28 12 28 13 14 13 14 13 14 15 31 15 31 16 32 16 32 12 29 12 29 11 30 11 30 10 30 10 30 17 33 17 33 17 34 17 34 1 16 1 16 1 15 1 0.2261 179.9097 -179.0491 0.6345 60.0969 -60.9322 179.5086 -120.6282 118.3428 -1.2165 60.55 -60.5206 180.0369 -118.7244 120.205 0.7625 -27.044 -150.706 90.1037 92.4711 -31.1909 -150.3813 -146.5655 89.7726 -29.4178 17.8425 -164.5003 -103.2691 74.3881 136.8915 -45.4513 68.7149 -54.3792 -169.0808 -176.7797 60.1262 -54.5754 -54.3391 -177.4332 67.8652 26.5382 -91.7095 148.6214 149.5734 31.3257 -88.3434 -90.6931 151.0592 31.3901 -1.2348 178.2154 -179.1152 0.335 -178.0654 2.6195 -0.6054 -179.9204 -15.9961 164.6164 102.8308 -76.5567 -137.7362 42.8763 0.1039 179.7304 179.4371 -0.9364 -104.7496 74.2649 17.3217 -163.6638 134.483 -46.5026 178.9135 -1.6735 -0.1399 179.273 -178.9379 1.5909 0.1244 -179.3467 0.4438 -179.2702 179.7633 0.0493 -0.265 179.4782 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 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1.105165 2.205091 4.422799 5.261132 4.544502 2.952828 4.945583 4.304129 5.458145 6.299123 6.588145 7.306348 7.462401 9.140167 9.697757 4.192531 2.803953 2.411962 1.776997 0.000000 6.296558 2.188696 2.801096 2.779303 3.074954 3.214546 1.107531 2.169528 3.675865 4.332977 4.684859 4.955908 2.681430 3.454760 4.083767 4.632474 4.917521 6.957944 7.305814 3.082879 2.815130 3.856598 2.760978 4.154031 0.000000 6.289270 2.177416 3.537949 2.720815 4.155984 3.809290 1.108415 2.167884 3.044393 4.853018 4.277087 5.038890 3.363875 2.785765 4.563487 4.148946 4.911545 7.257239 6.992235 2.526876 3.784749 4.331020 4.214287 5.237348 1.774400 0.000000 8.644996 2.936402 4.318890 2.184353 4.599106 3.454177 3.435063 4.665383 1.097017 3.945747 2.183977 3.450839 5.950915 4.903983 7.135086 6.276322 7.306858 9.748921 9.115530 2.895314 5.152234 4.637766 5.145361 5.440601 3.982698 2.852021 0.000000 10.803102 4.609353 4.331837 3.453843 2.944756 2.183625 5.443518 6.775221 3.945496 1.096760 3.451745 2.184852 7.262086 7.821432 8.600065 9.080799 9.461666 11.386505 11.772035 5.435012 5.170129 4.660376 3.237896 2.911247 5.016172 5.779651 5.042491 0.000000 11.012768 4.817747 5.809359 3.433670 5.425091 3.916996 5.411782 6.844129 2.181948 3.448531 1.096201 2.178330 7.969449 7.315451 9.275900 8.711941 9.639878 12.022151 11.576376 5.070893 6.786488 6.091875 5.922083 6.029139 5.552247 4.913502 2.514043 4.352625 0.000000 11.921181 5.429115 5.814119 3.916782 4.820521 3.433177 6.175605 7.669615 3.447832 2.181938 2.178325 1.096267 8.491915 8.481878 9.873493 9.862782 10.529133 12.716679 12.710389 6.017716 6.793281 6.100355 5.209169 5.085836 5.953502 6.056770 4.351737 2.514863 2.502534 0.000000 4.631368 3.745408 3.594462 4.860626 4.209076 5.066754 2.776844 2.174771 5.959764 6.297322 7.038390 7.182770 1.097976 3.417438 2.163640 3.907154 3.453743 4.908871 5.924121 4.359583 2.788343 4.510012 3.683555 5.003308 2.443149 3.658050 6.191159 6.755266 7.950131 8.175072 0.000000 4.629229 3.260600 4.354950 4.430573 5.634188 5.628667 2.762600 2.178040 4.786203 6.862262 6.190018 7.094611 3.418213 1.098389 3.908131 2.161179 3.453716 5.922586 4.905446 2.683919 4.310588 4.707173 5.917716 6.538975 3.805668 2.649010 4.238909 7.795183 6.730415 8.157114 4.333393 0.000000 2.725000 5.628940 5.417309 6.985872 6.350427 7.326679 4.730652 3.449717 8.046568 8.635048 9.257762 9.517442 2.161842 3.903236 1.093759 3.446843 2.195966 2.531639 4.184483 5.874543 4.418968 6.040321 5.950474 6.987742 4.749602 5.476867 8.086802 9.096638 10.128197 10.544961 2.466288 5.001554 0.000000 2.723284 5.314080 5.951948 6.689143 7.378932 7.727194 4.720133 3.450070 7.210892 9.056623 8.622559 9.448236 3.902773 2.160415 3.446193 1.093842 2.196668 4.182742 2.529909 4.753046 5.514619 6.188902 7.550724 8.165654 5.578663 4.853422 6.695661 9.897813 9.191265 10.528600 5.000675 2.463668 4.369563 0.000000 2.143080 7.302617 6.975721 8.774721 8.101146 9.165024 6.648344 5.226499 9.840634 10.530990 11.128387 11.437968 4.204097 5.173798 2.866673 4.174613 2.818202 1.109945 3.291440 7.290073 5.954126 7.312011 7.863035 8.581636 6.869973 7.373174 9.791135 10.988048 11.990475 12.494764 4.686847 6.185683 2.326725 4.675532 0.000000 2.145100 7.652126 7.603641 9.056066 8.640779 9.546175 6.664119 5.235670 9.989062 10.867902 11.263960 11.661181 4.213884 5.180818 2.876757 4.180238 2.826207 1.110240 3.279409 7.709027 6.634869 8.134524 8.270028 9.286190 6.808978 7.205208 9.857747 11.383800 12.051814 12.701935 4.692810 6.189156 2.331881 4.676376 1.792735 0.000000 2.107112 8.485816 8.392359 9.973268 9.599669 10.532318 7.708963 6.205582 10.899555 11.908839 12.239739 12.698375 5.373705 5.833472 3.965329 4.577441 3.390900 1.101719 2.577870 8.342991 7.439489 8.720400 9.387572 10.162107 8.035139 8.253097 10.695360 12.454403 13.015602 13.770282 6.010584 6.734892 3.619979 4.736363 1.786891 1.787631 0.000000 2.144738 7.455768 7.942611 8.859783 9.317602 9.812999 6.652284 5.230848 9.421302 11.157289 10.818205 11.609739 5.174808 4.210202 4.173919 2.877288 2.824431 3.281281 1.110159 7.014954 7.308996 8.236119 9.324172 10.081506 7.322604 6.802204 8.912292 11.943350 11.383419 12.686941 6.182130 4.689353 4.670448 2.336786 4.170526 3.751425 3.352075 0.000000 2.144187 7.106662 7.357037 8.582290 8.835092 9.455994 6.647646 5.232351 9.271509 10.843029 10.685691 11.397018 5.182114 4.204993 4.181858 2.868004 2.823645 3.289731 1.109952 6.557898 6.712179 7.436192 8.982856 9.452648 7.393633 6.988385 8.843331 11.582069 11.325555 12.491322 6.195576 4.683783 4.685300 2.319949 3.778138 4.169090 3.354498 1.792778 0.000000 2.107081 8.389805 8.574747 9.876273 9.958899 10.675599 7.705643 6.205552 10.610920 12.064705 12.011782 12.675328 5.834590 5.371939 4.577250 3.965649 3.391505 2.577591 1.101745 7.990899 7.796500 8.780882 9.938866 10.590920 8.290701 8.057440 10.214530 12.754121 12.671042 13.766207 6.736857 6.007187 4.738009 3.618325 3.360098 3.346089 2.138267 1.787230 1.786842 0.000000 1.2787315 0.1377764 0.1297383 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= 221 221 221 221 222 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 10460 LenP2D= 33523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.83D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 220 220 221 221 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -751.882629241274 -752.001879702882 -0.119250461608 -752.190520017043 -0.188640314161 -752.186073592428 0.004446424615 -752.212883717694 -0.026810125266 -752.213290006323 -0.000406288629 -752.213323474834 -0.000033468511 -752.213329425967 -0.000005951133 -752.213384424594 -0.000054998627 -752.213384403816 0.000000020778 -752.213384833361 -0.000000429545 -752.213384922206 -0.000000088845 -752.213384944420 -0.000000022214 -752.213384944752 -0.000000000332 -752.213384944793 -0.000000000041 -752.213384944812 -0.000000000019 -752.213384945 16 7.488296290566e+02 -4.371744475958e+03 1.558027123022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 402653184 MDV= 37200393 LenX= 37200393 LenY= 37146128 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.71435345e-01 4.04408489e-01 -4.10631089e-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 7 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 1 -0.002589141 0.014409516 -0.018084404 0.001883340 -0.002814968 -0.005382242 -0.006591425 0.003142911 -0.003602915 -0.003874545 0.014795754 -0.005879353 0.000636203 0.009607748 -0.001378005 -0.010168005 -0.002426507 -0.000246670 0.001929005 -0.007686494 0.007133566 0.009173093 -0.001468338 0.006992691 0.002804959 -0.008792160 0.001995387 0.008459221 0.000423336 0.001127916 -0.000438816 -0.012367224 0.001873250 0.011661810 0.005632126 0.000313449 0.001200011 0.002549892 0.001128008 0.002000812 -0.001491151 -0.002467068 -0.005043111 0.005801831 0.001804931 -0.003805524 -0.003489063 -0.005169930 -0.018449669 -0.004174210 0.005444641 -0.001597299 -0.010366710 0.012539548 -0.001779371 -0.010162819 0.012567353 -0.000472766 0.000092219 0.005167287 -0.001330814 -0.000713044 0.000935330 -0.000858120 0.000877959 -0.001151503 0.000873004 0.001791061 0.000736712 0.000979900 0.001342097 -0.000957823 0.000036642 0.001908270 -0.002389413 0.000471656 -0.000126227 -0.002217663 -0.003335978 -0.005948581 0.000331500 0.003709834 0.005937727 -0.000552479 0.003327941 -0.004638522 0.000862387 0.005585095 -0.000899632 0.000567615 0.002872227 0.002453238 0.003258415 0.002832635 -0.004077447 -0.002051587 -0.000860469 0.002672171 0.001584631 -0.000508985 -0.002298077 -0.002031956 0.003609621 0.004205829 -0.005312564 -0.002118313 0.000844248 -0.001411659 -0.000695209 -0.001403177 -0.000904403 -0.002288985 0.001316788 -0.001153452 0.003513244 0.004408385 -0.005154942 -0.000753706 0.001131243 0.001135412 0.018449669 0.005277854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -752.225525437274 -752.225555214992 -0.000029777718 -752.225555288685 -0.000000073693 -752.225555317509 -0.000000028823 -752.225555347851 -0.000000030343 -752.225555349393 -0.000000001542 -752.225555349413 -0.000000000020 -752.225555349422 -0.000000000009 -752.225555349 8 7.481525064633e+02 -4.349567683357e+03 1.547388118716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 402653184 MDV= 37200393 LenX= 37200393 LenY= 37146128 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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0.07827 -0.12431 0.47781 -0.02200 0.00317 -0.07541 0.00913 0.11057 0.04259 -0.00777 0.01969 -0.00697 0.00774 -0.00204 -0.00469 -0.00255 0.00176 0.00529 0.06934 0.03697 -0.02900 -0.01194 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.15905 0.83126 0.80499 0.69841 0.94623 1.00743 1.14800 0.09200 0.14171 0.32574 1.17435 0.81397 0.72164 0.64565 0.86174 0.87392 0.87595 0.04138 0.11015 0.12946 1.17431 0.81418 0.72276 0.65533 0.89327 0.84903 0.90781 0.16761 0.10809 0.19709 1.17441 0.81379 0.75451 0.43233 0.89452 0.92310 0.76550 -0.10937 -0.17258 0.19123 1.17427 0.81420 0.72186 0.65773 0.86214 0.89814 0.91090 0.15590 0.16661 0.21622 1.17442 0.81383 0.75626 0.41862 0.91760 0.89742 0.76466 -0.11222 -0.09836 0.19551 1.17429 0.81407 0.72098 0.71453 0.86349 0.92593 0.87665 0.09335 0.27822 0.15761 1.17436 0.81401 0.75090 0.39208 0.89317 0.87481 0.82506 -0.14617 -0.16389 0.04355 1.17437 0.81404 0.74974 0.55279 0.91419 0.93258 0.77144 0.10482 0.17667 0.25178 1.17437 0.81406 0.74927 0.55642 0.91776 0.92809 0.77206 0.09374 0.16234 0.24803 1.17442 0.81417 0.75438 0.52251 0.91003 0.92724 0.76517 0.02703 0.09966 0.24264 1.17442 0.81417 0.75466 0.52677 0.92810 0.90826 0.76541 0.14844 -0.03403 0.24786 1.17440 0.81399 0.75005 0.56569 0.91670 0.87865 0.81271 0.12466 0.17993 0.23766 1.17439 0.81398 0.74868 0.56746 0.91685 0.88585 0.80873 0.09961 0.18673 0.21249 1.17431 0.81410 0.74458 0.53497 0.91527 0.88491 0.83417 0.06284 0.17548 0.22555 1.17431 0.81409 0.74453 0.53957 0.91745 0.87863 0.83773 0.05942 0.15413 0.24687 1.17442 0.81410 0.76489 0.32972 0.82655 0.90343 0.83649 -0.08141 -0.05882 0.09118 1.17426 0.81439 0.73328 0.70324 0.90587 0.84998 0.92832 0.20025 0.13777 0.19975 1.17426 0.81439 0.73327 0.70332 0.90149 0.87733 0.90532 0.19692 0.15798 0.18285 0.51685 0.24083 0.51453 0.25109 0.51515 0.26126 0.51154 0.26439 0.51294 0.26019 0.51438 0.26237 0.51301 0.27360 0.51662 0.24444 0.51647 0.24752 0.51655 0.26198 0.51648 0.26236 0.51735 0.25689 0.51717 0.26122 0.51856 0.24914 0.51863 0.24941 0.51111 0.25755 0.51100 0.25832 0.51362 0.27224 0.51101 0.25791 0.51119 0.25790 0.51359 0.27218 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 N 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 H -0.154810 -0.248204 -0.489467 0.332572 -0.577970 0.272269 -0.619122 0.542119 -0.442438 -0.416145 -0.237248 -0.234071 -0.454432 -0.414778 -0.366191 -0.366724 0.399447 -0.647115 -0.647138 0.242314 0.234378 0.223589 0.224074 0.226872 0.223243 0.213389 0.238936 0.236015 0.221476 0.221159 0.225753 0.221618 0.232297 0.231955 0.231344 0.230676 0.214142 0.231081 0.230909 0.214226 0.00000 -1.21389030e+00 2.04021841e-01 -1.55548983e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0854 0.5186 -0.3954 3.1536 -89.3036 -105.6828 -117.7392 -0.7823 3.9284 4.7858 14.9382 -1.4409 -13.4973 -0.7823 3.9284 4.7858 -124.3532 -15.0018 -2.7016 17.8377 9.0284 -0.8111 -1.3015 2.4113 -1.0918 -14.1448 -8291.2935 -972.9569 -402.9464 6.3972 218.6046 57.6324 -37.5958 50.6421 -47.4488 -1672.0440 -1801.3628 -233.7824 42.3182 14.0295 36.9420 0 -752.2255553 7.743E-9 1.14E-5 11.1062142,-1.0712915,-10.0349228,-0.5815954,2.9207018,3.5581146 C01 [X(C18H21N1)] -1.2138903 0.2040218 -0.155549 @ -0.000001185 0.000016477 -0.000030924 0.000025036 -0.000019515 -0.000013410 -0.000016103 -0.000002831 -0.000001664 -0.000012749 0.000034061 -0.000003435 0.000015675 0.000007002 0.000000449 -0.000025269 -0.000021653 -0.000006273 -0.000024647 -0.000003455 0.000011203 0.000012231 0.000010218 -0.000000879 0.000032571 -0.000023549 0.000005696 0.000033508 -0.000017246 0.000004378 -0.000034574 -0.000022507 -0.000009679 0.000001241 0.000036149 0.000000387 0.000004033 -0.000009488 0.000003774 -0.000003828 0.000001960 -0.000010510 -0.000011007 0.000003579 0.000001105 0.000005844 -0.000003900 0.000002660 -0.000006286 0.000001016 0.000024582 0.000005898 0.000008637 0.000012301 0.000003416 -0.000011902 0.000012960 -0.000002228 0.000000426 0.000003569 -0.000002385 -0.000000520 0.000000842 0.000001474 -0.000000784 -0.000003166 -0.000000991 -0.000002458 -0.000001672 -0.000001000 -0.000000986 -0.000001736 0.000001425 0.000006883 -0.000007050 0.000005152 -0.000000068 0.000008663 -0.000008103 -0.000000741 -0.000001902 -0.000004121 0.000001984 -0.000004453 0.000005864 -0.000001191 0.000000950 0.000001685 -0.000011558 -0.000002253 0.000001306 0.000004061 -0.000000535 -0.000005255 -0.000001602 -0.000000252 -0.000004578 0.000007240 -0.000001113 -0.000012008 0.000002822 -0.000003844 0.000008676 0.000005012 0.000001247 -0.000000783 0.000008470 0.000007570 0.000004762 0.000004484 0.000004921 0.000003699 -0.000001499 -0.000001216 0.000001902 -0.000000476 -0.000007887 0.000001704 -0.000002551 0.000006598 230.19929999999988 AuxInfo=1/0/N:18,19,12,11,10,9,13,14,5,3,15,16,7,8,6,2,17,4,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,17.3,18.3/rA:40NCCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s4;s6;s9;s10s11;s8;s8;s13;s14;s1s15s16;s1;s1;s2;s3;s3;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000272071 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:18,19,12,11,10,9,13,14,5,3,15,16,7,8,6,2,17,4,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,17.3,18.3/rA:40NCCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s4;s6;s9;s10s11;s8;s8;s13;s14;s1s15s16;s1;s1;s2;s3;s3;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20785.inp" -scrdir="/scratch/" chk=000272071-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 000272071 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 14 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 1 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 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 2 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 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 (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| 0.000272 0.000055 0.070785 0.027378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.124035e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1301.8014942511 232 540 232 68 68 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 40 40 40 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 0 230.19929999999988 AuxInfo=1/0/N:18,19,12,11,10,9,13,14,5,3,15,16,7,8,6,2,17,4,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,17.3,18.3/rA:40NCCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s4;s6;s9;s10s11;s8;s8;s13;s14;s1s15s16;s1;s1;s2;s3;s3;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.589523 0.000000 6.712403 1.563725 0.000000 8.074228 1.526977 2.409121 0.000000 8.010266 2.489366 1.561628 2.415727 0.000000 8.775539 2.426630 2.416757 1.420011 1.524238 0.000000 5.817082 1.569372 2.616167 2.550869 3.361980 3.394499 0.000000 4.297068 2.586339 3.220381 3.919715 4.317329 4.707056 1.520181 0.000000 8.913023 2.648289 3.783698 1.409969 3.752536 2.456103 3.363035 4.757440 0.000000 10.157020 3.761380 3.792356 2.456283 2.652100 1.409712 4.625056 6.023122 2.848743 0.000000 10.280055 3.903700 4.777816 2.438592 4.330104 2.820839 4.600944 6.063776 1.417149 2.458562 0.000000 10.838218 4.333917 4.780993 2.820560 3.904438 2.438182 5.116331 6.599125 2.457709 1.417523 1.415918 0.000000 3.755785 3.578335 3.674462 4.889564 4.627789 5.364600 2.569227 1.417180 5.897736 6.676922 7.114912 7.449076 0.000000 3.754479 3.302654 4.107758 4.655672 5.407429 5.668188 2.559944 1.419150 5.267177 6.980273 6.659972 7.401400 2.417397 0.000000 2.470324 4.786996 4.786139 6.190056 5.860985 6.693398 3.872535 2.473624 7.177168 8.034080 8.444843 8.819897 1.409620 2.809865 0.000000 2.470459 4.580506 5.128639 6.003045 6.499508 6.940039 3.864468 2.473192 6.660770 8.288877 8.058882 8.777250 2.809291 1.407488 2.444658 0.000000 1.402550 5.231360 5.446357 6.698083 6.725415 7.418645 4.414544 2.894521 7.539199 8.789951 8.895326 9.448527 2.468859 2.468852 1.430288 1.431880 0.000000 1.465967 7.482089 7.382269 8.953467 8.550872 9.481892 6.673816 5.187365 9.906093 10.848881 11.226191 11.651138 4.289092 4.952111 2.879491 3.808067 2.483615 0.000000 1.466130 7.350498 7.623991 8.823360 9.023057 9.668426 6.669267 5.187378 9.525812 11.049852 10.929117 11.620154 4.953089 4.287282 3.808081 2.879844 2.484711 2.539872 0.000000 6.368762 1.107117 2.217857 2.193855 3.405614 3.282831 2.174167 2.764374 2.938306 4.537297 4.290249 4.934110 3.929690 2.976069 4.932511 4.201912 5.074609 7.411661 6.933127 0.000000 5.879730 2.228252 1.103671 3.354977 2.238680 3.363278 2.712490 2.827546 4.712911 4.724418 5.762876 5.767337 2.897950 3.798233 3.889479 4.605888 4.671632 6.421326 6.902840 2.786139 0.000000 7.060938 2.192215 1.106087 2.899805 2.188760 2.912019 3.503470 3.959681 4.147332 4.161569 5.098810 5.104372 4.461181 4.573497 5.399333 5.492327 5.884347 7.774896 7.851013 2.385427 1.783357 0.000000 7.906103 3.018211 2.218398 3.039207 1.109230 2.174884 3.384371 4.275367 4.316347 3.098795 4.845239 4.357359 4.331466 5.543067 5.589964 6.582338 6.633110 8.310473 9.038016 4.055659 2.459471 3.074958 0.000000 8.678397 3.423669 2.232008 3.287121 1.105165 2.205091 4.422799 5.261132 4.544501 2.952828 4.945583 4.304128 5.458145 6.299123 6.588145 7.306348 7.462401 9.140168 9.697757 4.192530 2.803953 2.411962 1.776997 0.000000 6.296558 2.188695 2.801096 2.779304 3.074954 3.214546 1.107530 2.169527 3.675865 4.332977 4.684859 4.955908 2.681430 3.454761 4.083767 4.632473 4.917521 6.957944 7.305814 3.082878 2.815130 3.856599 2.760978 4.154032 0.000000 6.289270 2.177416 3.537950 2.720816 4.155984 3.809291 1.108415 2.167884 3.044394 4.853019 4.277087 5.038891 3.363875 2.785766 4.563487 4.148946 4.911545 7.257239 6.992235 2.526876 3.784749 4.331021 4.214287 5.237348 1.774400 0.000000 8.644996 2.936402 4.318890 2.184353 4.599106 3.454178 3.435063 4.665383 1.097018 3.945747 2.183977 3.450840 5.950915 4.903983 7.135086 6.276322 7.306859 9.748922 9.115530 2.895314 5.152234 4.637766 5.145362 5.440601 3.982699 2.852022 0.000000 10.803102 4.609354 4.331837 3.453843 2.944757 2.183625 5.443518 6.775221 3.945496 1.096760 3.451745 2.184852 7.262086 7.821432 8.600065 9.080799 9.461667 11.386505 11.772035 5.435012 5.170129 4.660376 3.237896 2.911247 5.016172 5.779652 5.042492 0.000000 11.012768 4.817747 5.809359 3.433670 5.425091 3.916996 5.411782 6.844129 2.181949 3.448530 1.096201 2.178331 7.969450 7.315452 9.275900 8.711941 9.639878 12.022151 11.576376 5.070893 6.786488 6.091875 5.922084 6.029139 5.552248 4.913502 2.514043 4.352625 0.000000 11.921181 5.429115 5.814120 3.916782 4.820521 3.433177 6.175604 7.669615 3.447832 2.181938 2.178325 1.096267 8.491915 8.481879 9.873493 9.862782 10.529134 12.716679 12.710390 6.017716 6.793281 6.100356 5.209169 5.085836 5.953502 6.056770 4.351737 2.514863 2.502534 0.000000 4.631369 3.745407 3.594462 4.860625 4.209075 5.066754 2.776844 2.174771 5.959763 6.297322 7.038390 7.182770 1.097975 3.417438 2.163640 3.907154 3.453743 4.908871 5.924121 4.359583 2.788343 4.510012 3.683555 5.003308 2.443149 3.658049 6.191159 6.755266 7.950130 8.175072 0.000000 4.629230 3.260600 4.354950 4.430573 5.634187 5.628667 2.762600 2.178040 4.786203 6.862262 6.190018 7.094612 3.418214 1.098390 3.908132 2.161180 3.453717 5.922587 4.905447 2.683919 4.310589 4.707173 5.917716 6.538975 3.805668 2.649010 4.238908 7.795183 6.730414 8.157114 4.333393 0.000000 2.725000 5.628939 5.417308 6.985872 6.350426 7.326679 4.730652 3.449717 8.046567 8.635049 9.257761 9.517442 2.161842 3.903236 1.093759 3.446842 2.195966 2.531639 4.184483 5.874543 4.418968 6.040321 5.950473 6.987742 4.749602 5.476866 8.086802 9.096637 10.128197 10.544961 2.466288 5.001555 0.000000 2.723284 5.314081 5.951948 6.689144 7.378932 7.727195 4.720134 3.450071 7.210892 9.056623 8.622560 9.448236 3.902773 2.160415 3.446193 1.093843 2.196667 4.182742 2.529909 4.753046 5.514620 6.188902 7.550725 8.165654 5.578663 4.853422 6.695661 9.897814 9.191266 10.528600 5.000675 2.463668 4.369563 0.000000 2.143081 7.302617 6.975720 8.774720 8.101145 9.165023 6.648344 5.226499 9.840634 10.530990 11.128386 11.437967 4.204097 5.173797 2.866672 4.174613 2.818202 1.109946 3.291440 7.290073 5.954125 7.312010 7.863034 8.581635 6.869973 7.373174 9.791135 10.988047 11.990475 12.494763 4.686847 6.185683 2.326725 4.675531 0.000000 2.145100 7.652125 7.603640 9.056067 8.640778 9.546175 6.664119 5.235670 9.989062 10.867903 11.263959 11.661181 4.213884 5.180817 2.876757 4.180238 2.826206 1.110240 3.279409 7.709027 6.634869 8.134524 8.270028 9.286191 6.808978 7.205208 9.857747 11.383800 12.051814 12.701935 4.692810 6.189156 2.331881 4.676376 1.792735 0.000000 2.107112 8.485816 8.392359 9.973268 9.599668 10.532318 7.708963 6.205582 10.899555 11.908839 12.239739 12.698375 5.373705 5.833472 3.965328 4.577441 3.390900 1.101719 2.577871 8.342991 7.439489 8.720400 9.387572 10.162107 8.035138 8.253096 10.695360 12.454403 13.015602 13.770282 6.010584 6.734893 3.619980 4.736362 1.786892 1.787631 0.000000 2.144738 7.455767 7.942611 8.859783 9.317601 9.812998 6.652284 5.230847 9.421302 11.157289 10.818204 11.609739 5.174808 4.210201 4.173919 2.877288 2.824430 3.281282 1.110160 7.014954 7.308995 8.236119 9.324172 10.081506 7.322603 6.802203 8.912291 11.943350 11.383419 12.686940 6.182129 4.689353 4.670448 2.336785 4.170527 3.751425 3.352076 0.000000 2.144187 7.106662 7.357037 8.582291 8.835092 9.455994 6.647646 5.232351 9.271509 10.843030 10.685691 11.397019 5.182114 4.204993 4.181858 2.868004 2.823645 3.289731 1.109952 6.557898 6.712179 7.436193 8.982856 9.452648 7.393633 6.988385 8.843331 11.582069 11.325555 12.491322 6.195576 4.683783 4.685300 2.319949 3.778138 4.169090 3.354497 1.792778 0.000000 2.107081 8.389805 8.574747 9.876274 9.958899 10.675599 7.705643 6.205553 10.610920 12.064706 12.011782 12.675328 5.834590 5.371939 4.577250 3.965649 3.391505 2.577592 1.101745 7.990899 7.796500 8.780882 9.938866 10.590921 8.290701 8.057440 10.214531 12.754122 12.671042 13.766207 6.736858 6.007188 4.738010 3.618325 3.360099 3.346089 2.138267 1.787231 1.786842 0.000000 C18H21N 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 0 230.19929999999988 AuxInfo=1/0/N:18,19,12,11,10,9,13,14,5,3,15,16,7,8,6,2,17,4,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,17.3,18.3/rA:40NCCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s4;s6;s9;s10s11;s8;s8;s13;s14;s1s15s16;s1;s1;s2;s3;s3;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2787316 0.1377764 0.1297383 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= 12246 NPrTT= 61887 LenC2= 10460 LenP2D= 33521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.83D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -751.911047684188 -752.021350126456 -0.110302442268 -752.199386318030 -0.178036191573 -752.193318130918 0.006068187112 -752.225019368543 -0.031701237625 -752.225442823031 -0.000423454488 -752.225483949659 -0.000041126628 -752.225492436873 -0.000008487214 -752.225570213038 -0.000077776164 -752.225569996696 0.000000216342 -752.225570604128 -0.000000607432 -752.225570672779 -0.000000068651 -752.225570696411 -0.000000023632 -752.225570696686 -0.000000000275 -752.225570696737 -0.000000000051 -752.225570696739 -0.000000000002 -752.225570697 16 7.481523437596e+02 -4.349567151108e+03 1.547387742401e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 402653184 MDV= 37200005 LenX= 37200005 LenY= 37145740 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606221. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 5.33D+02 1.24D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.34D+02 2.52D+00. 120 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 6.08D-01 8.08D-02. 120 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 1.66D-04 2.07D-03. 67 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.50D-08 1.11D-05. 5 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.03D-12 7.30D-08. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 8.19D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 554 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.963 7.562 187.928 19.877 -6.407 117.490 483.645 12.097 386.934 47.468 -26.469 199.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2974.500S 2018-03-15T02:46:58.000+01:00 -14.01451 -9.93454 -9.92669 -9.92657 -9.89720 -9.89676 -9.89526 -9.89492 -9.89441 -9.89385 -9.89379 -9.89014 -9.88986 -9.88972 -9.88938 -9.88813 -9.88739 -9.88679 -9.88260 -0.85970 -0.78214 -0.75731 -0.72713 -0.69082 -0.67091 -0.67039 -0.64909 -0.63963 -0.63180 -0.59813 -0.56297 -0.53817 -0.53480 -0.51007 -0.50348 -0.49091 -0.46694 -0.44096 -0.43053 -0.41564 -0.40937 -0.40410 -0.39683 -0.39127 -0.38626 -0.37792 -0.36386 -0.36087 -0.36011 -0.35336 -0.34684 -0.34276 -0.33599 -0.32727 -0.31743 -0.31160 -0.30384 -0.29506 -0.28794 -0.28372 -0.27613 -0.27230 -0.26890 -0.23490 -0.21192 -0.21090 -0.19957 -0.15230 -0.02970 -0.02366 -0.02142 -0.00419 0.07383 0.08392 0.08936 0.09572 0.09758 0.10120 0.10544 0.11159 0.11659 0.12917 0.13176 0.13525 0.13826 0.14410 0.14445 0.14557 0.14998 0.15339 0.15793 0.16734 0.17551 0.18156 0.18619 0.18897 0.19159 0.19677 0.20377 0.20517 0.21601 0.21905 0.22293 0.23707 0.23896 0.24178 0.24780 0.25446 0.26142 0.27345 0.28749 0.29906 0.30248 0.30981 0.31415 0.31684 0.32485 0.33002 0.33249 0.33557 0.34190 0.34519 0.35560 0.35834 0.36212 0.36382 0.37313 0.37453 0.38103 0.38299 0.38576 0.39337 0.39707 0.40564 0.41071 0.42122 0.42860 0.43059 0.43403 0.44011 0.44808 0.45059 0.45487 0.46045 0.46377 0.47716 0.48193 0.49226 0.49733 0.51261 0.53027 0.53349 0.54705 0.55607 0.57301 0.58185 0.59188 0.60811 0.62618 0.63871 0.64268 0.65168 0.67156 0.68085 0.68945 0.70524 0.71800 0.74653 0.75326 0.76384 0.76952 0.79647 0.80694 0.84233 0.86262 0.91317 0.92626 0.93960 0.94619 0.96191 0.97232 0.98371 0.99112 1.00372 1.02261 1.03065 1.04414 1.05643 1.05821 1.08029 1.09628 1.10043 1.10498 1.12148 1.12847 1.13298 1.13593 1.15902 1.16849 1.18009 1.21184 1.24082 1.25860 1.30524 1.31209 1.32447 1.36264 1.38654 1.44195 1.46759 1.47777 1.50481 1.56987 22.30481 22.37512 22.52922 22.54125 22.57311 22.58266 22.59151 22.59424 22.60776 22.64308 22.66693 22.69109 22.70216 22.71698 22.73734 22.75304 22.80477 22.80988 31.56162 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 N 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 H -0.154645 -0.248074 -0.489472 0.332573 -0.578126 0.272432 -0.619293 0.542193 -0.442520 -0.416263 -0.237179 -0.234045 -0.454419 -0.414721 -0.366216 -0.366892 0.399368 -0.647133 -0.647247 0.242279 0.234387 0.223594 0.224069 0.226887 0.223263 0.213413 0.238988 0.236066 0.221456 0.221147 0.225731 0.221609 0.232318 0.232015 0.231335 0.230662 0.214157 0.231111 0.230947 0.214247 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 N C C C C C C C C C C C C C C C C C C -0.154645 -0.005795 -0.031491 0.332573 -0.127170 0.272432 -0.182617 0.542193 -0.203532 -0.180197 -0.015723 -0.012899 -0.228688 -0.193113 -0.133898 -0.134877 0.399368 0.029021 0.029059 0.00000 1.21559900e+00 1.53799523e-01 1.93762903e-01 3.07962939e+02 7.56200800e+00 1.87927933e+02 1.98771607e+01 -6.40659731e+00 1.17489831e+02 -4.5018 -0.0007 0.0003 0.0005 3.7477 9.7196 24.6685 29.7958 37.2848 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4553 29.7575 37.2171 76.0414 81.6305 93.2195 101.2834 136.0128 188.4976 204.8200 209.0055 228.6850 249.1791 317.9931 339.9822 367.8669 372.6780 417.1706 422.8456 436.6145 472.9927 503.5436 519.4056 540.2553 550.0227 592.9614 636.5475 650.3515 693.3890 722.8924 727.2999 756.0635 765.0386 793.2007 806.1203 809.4931 825.3848 855.0199 872.7298 895.7262 923.7866 931.6869 942.7346 945.6413 948.9105 967.7107 982.1994 998.9493 1021.4900 1038.8086 1055.1869 1057.2058 1081.5923 1109.6820 1112.0050 1116.5986 1141.1975 1157.8870 1164.3830 1168.1083 1180.9263 1194.0777 1198.3898 1213.3821 1227.4812 1251.1447 1262.4304 1266.2084 1292.4033 1298.6376 1308.8791 1317.9922 1331.5449 1356.8475 1380.2167 1388.4420 1423.4123 1436.3576 1444.9522 1458.0409 1458.8633 1462.3193 1465.8073 1473.0775 1474.6611 1476.2574 1495.2975 1508.0893 1527.5923 1565.9829 1594.7479 1614.9073 1634.8587 2929.1577 2938.2644 2971.7995 2974.0777 2991.6294 2992.9650 2994.2454 3009.4052 3032.6236 3041.9635 3072.7352 3090.0584 3100.2069 3105.8806 3110.7395 3112.8355 3119.3375 3134.5834 3155.5402 3157.5783 3162.7647 3.7696 3.5715 4.2419 2.5307 3.2756 3.4617 2.7211 2.1747 2.4107 1.8880 1.3847 1.9956 3.3187 3.1118 2.3477 2.9489 3.8614 2.9366 3.0392 2.8549 3.3944 3.1168 3.5980 2.8334 3.6833 4.8490 6.2317 3.0245 3.6804 2.9045 3.5189 1.3865 2.5982 2.4884 1.2637 3.0019 2.8341 2.7450 1.3609 2.1727 1.8615 1.4256 1.5262 2.7624 1.3546 2.5325 1.3157 2.9596 2.2455 2.0273 1.8569 1.6174 2.2556 1.3138 1.2408 1.3111 1.2263 1.6349 1.7423 1.0695 1.4836 1.3584 1.1661 1.6626 2.0370 1.5380 1.6123 2.8643 1.4361 1.6619 1.3553 1.4466 1.3757 3.4115 5.0826 6.5240 1.9492 1.4918 2.3924 1.2225 1.2134 1.0408 1.1421 1.0467 1.2159 1.7229 1.0825 1.1058 2.6106 6.5304 6.8346 7.0463 6.2817 1.0370 1.0398 1.0635 1.0619 1.0988 1.0778 1.1029 1.0726 1.1004 1.0939 1.1026 1.0955 1.0934 1.0892 1.0891 1.0855 1.0891 1.0940 1.1002 1.0925 1.0930 0.0013 0.0019 0.0035 0.0086 0.0129 0.0177 0.0164 0.0237 0.0505 0.0467 0.0356 0.0615 0.1214 0.1854 0.1599 0.2351 0.3160 0.3011 0.3202 0.3207 0.4474 0.4656 0.5719 0.4872 0.6565 1.0045 1.4877 0.7537 1.0426 0.8943 1.0967 0.4670 0.8960 0.9224 0.4838 1.1590 1.1376 1.1824 0.6107 1.0271 0.9360 0.7291 0.7992 1.4554 0.7186 1.3973 0.7478 1.7401 1.3805 1.2890 1.2181 1.0651 1.5546 0.9532 0.9040 0.9631 0.9410 1.2915 1.3917 0.8598 1.2190 1.1411 0.9867 1.4422 1.8083 1.4185 1.5140 2.7057 1.4133 1.6513 1.3680 1.4806 1.4371 3.7004 5.7047 7.4100 2.3268 1.8133 2.9429 1.5313 1.5216 1.3113 1.4457 1.3382 1.5579 2.2122 1.4260 1.4818 3.5893 9.4355 10.2412 10.8269 9.8921 5.2422 5.2890 5.5338 5.5338 5.7942 5.6883 5.8260 5.7235 5.9628 5.9640 6.1338 6.1629 6.1918 6.1904 6.2096 6.1973 6.2438 6.3331 6.4545 6.4177 6.4420 0.0334 0.0664 1.2331 0.7246 2.8555 0.6934 1.7258 0.1409 0.0556 0.2185 0.2497 1.6747 3.9008 0.7396 1.3355 0.6429 3.1652 0.0632 2.5930 8.2181 3.1613 3.9634 7.8533 15.5047 3.1429 2.1125 0.0483 0.3564 0.4930 4.9949 0.1224 53.5293 19.4428 48.5949 0.2888 17.2231 15.3953 11.0521 0.4942 2.3296 0.8232 0.6136 2.9599 19.2261 0.1349 1.7876 0.0226 0.2350 8.6397 6.0749 9.2547 17.2304 8.5628 1.1369 0.0501 1.2035 8.1157 5.9956 11.3560 0.2503 3.6817 1.1733 18.8028 0.9634 1.5256 3.8204 3.0698 33.6631 0.3265 4.5594 1.4305 3.2170 5.2026 132.8570 4.8522 3.6046 6.3086 0.1405 5.0384 9.9846 13.0064 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