Gaussian 09 GINC-KIMIK2019 CBGUSER 000290801 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.18799999999987 0 1 AuxInfo=1/0/N:11,14,19,18,9,17,16,12,8,6,7,13,10,3,15,4,5,2,1/CRV:3.3,4.3,6.3,7.3,12.3,13.3,15.3,19.1/rA:42O1NCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s4;s4;s8;s10s12;s5;s1s2s5;s10;s13;s16;s17s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s2;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8312.inp" -scrdir="/scratch/" chk=000290801.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290801 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 16 14 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 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 16 16 17 17 18 18 19 15 15 40 41 4 5 8 20 6 10 11 7 14 15 9 21 22 9 23 24 12 25 26 27 28 13 16 29 30 31 13 32 33 17 34 35 36 18 37 19 38 19 39 42 1.2212 1.3991 1.0081 1.0017 1.5668 1.5587 1.5414 1.1171 1.5509 1.535 1.5409 1.5449 1.5415 1.5487 1.5291 1.1078 1.1061 1.5309 1.1096 1.1058 1.5296 1.1083 1.1056 1.1122 1.1062 1.4057 1.4071 1.0931 1.0975 1.0977 1.5023 1.1095 1.1107 1.4062 1.0944 1.0982 1.097 1.3943 1.0918 1.3936 1.0882 1.3988 1.0877 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 15 15 40 4 4 4 5 5 8 3 3 3 6 6 10 3 3 3 7 7 14 4 4 4 9 9 21 5 5 5 9 9 23 3 3 3 12 12 25 6 6 6 7 7 27 4 4 13 4 4 4 29 29 30 8 8 8 13 13 32 10 10 12 5 5 5 34 34 35 1 1 2 10 10 18 13 13 19 16 16 19 17 17 18 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 40 41 41 5 8 20 8 20 20 6 10 11 10 11 11 7 14 15 14 15 15 9 21 22 21 22 22 9 23 24 23 24 24 12 25 26 25 26 26 7 27 28 27 28 28 13 16 16 29 30 31 30 31 31 13 32 33 32 33 33 12 17 17 34 35 36 35 36 36 2 5 5 18 37 37 19 38 38 19 39 39 18 42 42 119.3335 123.471 116.5566 113.5617 109.2714 107.3126 110.8316 108.2205 107.3957 110.318 111.1604 109.7007 106.9127 110.334 108.3644 110.8976 111.9058 111.429 108.8451 108.6167 104.9188 112.5228 109.1265 109.753 109.8687 109.68 105.6585 112.2761 109.4236 109.3596 109.1448 110.0374 106.4261 110.1068 109.9575 111.3356 110.1088 109.3723 105.879 111.7592 110.3524 109.9332 109.2149 109.7528 105.644 123.0808 118.6783 118.2156 111.8945 111.8232 111.9782 106.9825 108.5221 105.2892 111.863 109.5277 110.3107 110.3872 109.0452 105.5147 121.7535 120.2267 118.0194 112.4606 111.2015 111.5122 107.429 107.2651 106.6752 117.8896 124.5989 117.4255 121.5064 119.4223 119.0707 120.6765 119.7054 119.6177 119.8098 120.0729 120.1173 119.548 120.2432 120.2084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 40 40 41 41 5 5 5 8 8 8 20 20 20 4 4 4 8 8 8 20 20 20 4 4 4 5 5 5 20 20 20 3 3 3 10 10 10 11 11 11 3 3 6 6 11 11 3 3 3 6 6 6 10 10 10 3 3 3 14 14 14 15 15 15 3 3 3 7 7 7 15 15 15 3 3 7 7 14 14 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 16 16 4 4 13 13 8 8 32 32 33 33 10 10 12 12 10 10 37 37 13 13 38 38 16 16 39 39 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 1 5 1 5 6 10 11 6 10 11 6 10 11 7 14 15 7 14 15 7 14 15 12 25 26 12 25 26 12 25 26 9 21 22 9 21 22 9 21 22 13 16 13 16 13 16 29 30 31 29 30 31 29 30 31 9 23 24 9 23 24 9 23 24 34 35 36 34 35 36 34 35 36 1 2 1 2 1 2 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 13 32 33 13 32 33 13 32 33 12 17 12 17 18 37 18 37 10 17 10 17 10 17 19 38 19 38 19 39 19 39 18 42 18 42 17 42 17 42 -4.0109 179.2034 -174.5239 8.6904 -51.1382 -169.5606 70.6085 73.158 -45.2644 -165.0953 -170.6916 70.886 -48.9449 51.4234 173.1722 -69.7041 -72.0245 49.7243 166.848 170.4582 -67.793 49.3307 66.0727 -55.4237 -172.4464 -168.0453 70.4583 -46.5644 -50.0248 -171.5212 71.4561 53.003 -69.2214 175.4336 173.9949 51.7705 -63.5745 -68.3681 169.4075 54.0625 13.9277 -167.9353 -106.5275 71.6095 134.5498 -47.3131 50.7624 170.7636 -71.337 172.4996 -67.4992 50.4002 -70.762 49.2392 167.1385 -53.1516 -174.5001 69.2867 -176.6757 61.9758 -54.2374 69.6195 -51.7291 -167.9422 51.4658 171.9967 -69.0748 174.3865 -65.0826 53.8459 -69.5084 51.0225 169.951 127.128 -56.3236 4.6785 -178.7731 -111.5841 64.9643 -56.1842 65.5528 -178.3134 65.6199 -172.6431 -56.5093 -178.6559 -56.9189 59.2149 56.0391 -66.351 178.2718 177.5473 55.1571 -60.2201 -66.0146 171.5953 56.2181 -51.8751 -174.5979 69.6871 69.5311 -53.1917 -168.9068 -174.5189 62.7583 -52.9567 -0.5587 179.6746 -178.7039 1.5294 -179.4768 0.8161 -1.2482 179.0447 19.4373 -160.7911 141.6697 -38.5587 -102.8513 76.9204 -0.8245 179.4053 179.4002 -0.37 0.233 -179.8087 179.9412 -0.1005 -0.2178 -179.9835 179.5526 -0.2131 0.5126 -179.7216 -179.4458 0.3201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 12040 LenP2D= 39802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.90D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00257 0.00440 0.00518 0.00613 0.00684 0.00786 0.00982 0.01391 0.01536 0.01618 0.01718 0.02050 0.02065 0.02069 0.02098 0.02130 0.02133 0.02149 0.02188 0.02958 0.03499 0.03984 0.03990 0.04136 0.04289 0.04600 0.04757 0.04802 0.04876 0.05179 0.05257 0.05277 0.05360 0.05432 0.05462 0.05572 0.05927 0.06173 0.06472 0.06764 0.07695 0.07983 0.08043 0.08087 0.08410 0.08438 0.08459 0.09309 0.09580 0.10669 0.11524 0.12366 0.13779 0.14755 0.15116 0.15802 0.15921 0.15987 0.15999 0.16000 0.16000 0.16001 0.16043 0.16049 0.16126 0.16204 0.16397 0.18583 0.21177 0.21984 0.22197 0.22662 0.24592 0.25046 0.25278 0.25608 0.26294 0.26934 0.27438 0.27744 0.28129 0.28312 0.28681 0.28932 0.29236 0.30262 0.30884 0.31513 0.31979 0.32506 0.32597 0.32650 0.32699 0.32783 0.32831 0.32999 0.33027 0.33102 0.33464 0.33818 0.34009 0.34155 0.34329 0.34388 0.34492 0.34747 0.34991 0.35073 0.35095 0.40079 0.41345 0.43537 0.44318 0.45581 0.45791 0.46114 0.46614 0.47525 0.82385 RFO step: Lambda=-1.45649265D-07. 1 2 0.00052306 0.00000022 0.00000023 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.39817 2.62097 1.92694 1.92291 2.99258 2.99772 2.93096 2.10528 2.96314 2.93867 2.94721 2.93863 2.95791 2.95128 2.91282 2.09551 2.09216 2.91247 2.08802 2.09642 2.90736 2.09118 2.08526 2.08693 2.09303 2.69213 2.68905 2.08899 2.08512 2.08038 2.87441 2.09194 2.09994 2.68134 2.09059 2.08852 2.08539 2.66243 2.07047 2.66171 2.07447 2.67193 2.07088 2.07067 2.06011 2.14268 2.08006 1.98724 1.92747 1.85799 1.96281 1.87952 1.83877 1.91841 1.94397 1.91854 1.87417 1.91612 1.89192 1.93602 1.94817 1.96829 1.88829 1.90329 1.81450 1.98062 1.90107 1.89559 1.90806 1.92347 1.85038 1.97887 1.89725 1.88596 1.91582 1.90667 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1.87397 1.91624 1.89171 1.93615 1.94849 1.96817 1.88831 1.90313 1.81430 1.98066 1.90104 1.89556 1.90807 1.92344 1.85042 1.97893 1.89730 1.88589 1.91578 1.90666 1.87637 1.91832 1.93119 1.93033 1.91773 1.89584 1.86956 1.93778 1.94161 1.90681 1.90693 1.90831 1.86060 2.15381 2.07454 2.05435 1.93228 1.93920 1.95924 1.87755 1.88893 1.86317 1.95179 1.92781 1.90005 1.91301 1.91569 1.85283 2.11218 2.09249 2.07841 1.96567 1.91701 1.93397 1.88150 1.88817 1.87448 2.09670 2.15456 2.02907 2.13192 2.08780 2.06346 2.12226 2.07136 2.08952 2.08940 2.09310 2.10068 2.07564 2.10290 2.10458 -0.02266 -3.08596 -3.13642 0.08346 -0.87172 -2.94650 1.23950 1.35601 -0.71877 -2.81596 -2.93976 1.26865 -0.82854 0.87009 2.97767 -1.27040 -1.33908 0.76851 2.80362 2.92574 -1.24986 0.78525 1.13605 -0.98508 -3.05389 -2.90624 1.25582 -0.81299 -0.86348 -2.98461 1.22976 0.92819 -1.20161 3.07373 3.04554 0.91574 -1.09211 -1.18453 2.96885 0.96101 0.16638 -3.00945 -1.93473 1.17263 2.27943 -0.89639 1.04401 3.12920 -1.06902 -3.12668 -1.04149 1.04347 -1.08464 1.00055 3.08551 -0.91106 -3.04686 1.20498 -3.05386 1.09352 -0.93783 1.26668 -0.86913 -2.90047 0.82477 2.92200 -1.29295 2.96005 -1.22590 0.84233 -1.30175 0.79548 2.86372 2.28773 -0.93502 0.12887 -3.09388 -1.88206 1.17837 -0.98282 1.14491 -3.08885 1.14306 -3.01238 -0.96296 -3.11294 -0.98520 1.06422 0.97041 -1.17743 3.07555 3.09593 0.94809 -1.08212 -1.13391 3.00143 0.97122 -0.94513 -3.08070 1.17459 1.18403 -0.95154 -2.97945 -3.05921 1.08840 -0.93950 0.00686 3.13256 -3.10087 0.02483 -3.13253 0.00663 -0.02322 3.11595 0.38254 -2.74328 2.52655 -0.59927 -1.72811 1.42925 -0.00816 -3.13981 3.11784 -0.01380 0.00421 -3.14065 -3.13499 0.00333 -0.01131 -3.14032 3.12023 -0.00877 0.01325 -3.14094 -3.12506 0.00393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000015 0.003701 0.000523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.562913e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 16 16 17 17 18 18 19 15 15 40 41 4 5 8 20 6 10 11 7 14 15 9 21 22 9 23 24 12 25 26 27 28 13 16 29 30 31 13 32 33 17 34 35 36 18 37 19 38 19 39 42 1.2691 1.387 1.0197 1.0176 1.5836 1.5863 1.551 1.1141 1.568 1.5551 1.5596 1.5551 1.5653 1.5617 1.5414 1.1089 1.1071 1.5412 1.1049 1.1094 1.5385 1.1066 1.1035 1.1044 1.1076 1.4246 1.423 1.1054 1.1034 1.1009 1.5211 1.107 1.1112 1.4189 1.1063 1.1052 1.1035 1.4089 1.0956 1.4085 1.0978 1.4139 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 15 15 40 4 4 4 5 5 8 3 3 3 6 6 10 3 3 3 7 7 14 4 4 4 9 9 21 5 5 5 9 9 23 3 3 3 12 12 25 6 6 6 7 7 27 4 4 13 4 4 4 29 29 30 8 8 8 13 13 32 10 10 12 5 5 5 34 34 35 1 1 2 10 10 18 13 13 19 16 16 19 17 17 18 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 40 41 41 5 8 20 8 20 20 6 10 11 10 11 11 7 14 15 14 15 15 9 21 22 21 22 22 9 23 24 23 24 24 12 25 26 25 26 26 7 27 28 27 28 28 13 16 16 29 30 31 30 31 31 13 32 33 32 33 33 12 17 17 34 35 36 35 36 36 2 5 5 18 37 37 19 38 38 19 39 39 18 42 42 118.0357 122.7663 119.1789 113.8604 110.436 106.4551 112.4605 107.6887 105.3538 109.9165 111.3815 109.9241 107.3818 109.7857 108.3991 110.926 111.6218 112.7748 108.1911 109.0508 103.9632 113.4813 108.9233 108.6094 109.3237 110.2068 106.0187 113.3809 108.7042 108.0575 109.7684 109.2441 107.5082 109.9142 110.6435 110.6019 109.8765 108.6314 107.1126 111.0283 111.2421 109.2557 109.2564 109.3409 106.6035 123.4016 118.8682 117.7014 110.7128 111.1133 112.2563 107.5765 108.2268 106.7451 111.8318 110.4471 108.8711 109.6068 109.7637 106.1566 121.0253 119.8918 119.0766 112.622 109.8367 110.8138 107.8019 108.1807 107.4002 120.1295 123.446 116.2611 122.1519 119.6236 118.2244 121.5969 118.6806 119.72 119.7138 119.9262 120.3598 118.9247 120.4876 120.5836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 40 40 41 41 5 5 5 8 8 8 20 20 20 4 4 4 8 8 8 20 20 20 4 4 4 5 5 5 20 20 20 3 3 3 10 10 10 11 11 11 3 3 6 6 11 11 3 3 3 6 6 6 10 10 10 3 3 3 14 14 14 15 15 15 3 3 3 7 7 7 15 15 15 3 3 7 7 14 14 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 16 16 4 4 13 13 8 8 32 32 33 33 10 10 12 12 10 10 37 37 13 13 38 38 16 16 39 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 1 5 1 5 6 10 11 6 10 11 6 10 11 7 14 15 7 14 15 7 14 15 12 25 26 12 25 26 12 25 26 9 21 22 9 21 22 9 21 22 13 16 13 16 13 16 29 30 31 29 30 31 29 30 31 9 23 24 9 23 24 9 23 24 34 35 36 34 35 36 34 35 36 1 2 1 2 1 2 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 13 32 33 13 32 33 13 32 33 12 17 12 17 18 37 18 37 10 17 10 17 10 17 19 38 19 38 19 39 19 39 18 42 18 42 17 42 17 -1.3003 -176.8133 -179.6911 4.7959 -49.9397 -168.8268 71.0103 77.6946 -41.1924 -161.3554 -168.4339 72.679 -47.4839 49.8614 170.5981 -72.7913 -76.7216 44.0152 160.6257 167.6472 -71.616 44.9946 65.0887 -56.4392 -174.9644 -166.5109 71.9612 -46.564 -49.4802 -171.0081 70.4667 53.1623 -68.8654 176.0948 174.4773 52.4496 -62.5903 -67.8709 170.1015 55.0616 9.5372 -172.4605 -110.8535 67.1488 130.5958 -51.4019 59.836 179.3137 -61.2319 -179.1353 -59.6576 59.7968 -62.1188 57.3589 176.8133 -52.2162 -174.5871 69.0246 -174.9617 62.6675 -53.7209 72.5691 -49.8017 -166.19 47.3329 167.4937 -74.0012 169.6536 -70.1856 48.3195 -74.5136 45.6473 164.1523 131.0895 -53.5618 7.3933 -177.258 -107.833 67.5157 -56.3046 65.6008 -176.9775 65.5001 -172.5944 -55.1728 -178.3533 -56.4478 60.9738 55.6142 -67.442 176.2368 177.3924 54.3362 -61.985 -64.9576 171.9862 55.6649 -54.127 -176.4817 67.3325 67.8583 -54.4964 -170.6822 -175.2642 62.3811 -53.8047 0.4048 179.4873 -177.6193 1.4632 -179.476 0.3799 -1.3596 178.4963 21.8931 -157.1968 144.7268 -34.3631 -99.0498 81.8603 -0.4912 -179.9097 178.6092 -0.8093 0.2405 -179.9444 -179.6174 0.1977 -0.655 -179.9198 178.7576 -0.5073 0.7781 -179.9578 -179.0362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 AuxInfo=1/0/N:11,14,19,18,9,17,16,12,8,6,7,13,10,3,15,4,5,2,1/CRV:3.3,4.3,6.3,7.3,12.3,13.3,15.3,19.1/rA:42O1NCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s4;s4;s8;s10s12;s5;s1s2s5;s10;s13;s16;s17s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s2;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.246583 0.000000 3.575159 3.046463 0.000000 3.860675 3.793184 1.566763 0.000000 2.457167 2.520265 1.558725 2.614729 0.000000 4.034004 4.725113 2.558774 1.550857 2.998808 0.000000 2.775295 3.812730 2.556205 3.007769 1.544884 2.533289 0.000000 4.913562 4.392888 1.541394 2.534710 2.552325 3.136719 3.152733 0.000000 3.061589 4.372812 2.973538 2.561300 2.554085 1.529148 1.530895 3.736258 0.000000 5.367754 4.996150 2.558785 1.535026 3.955109 2.479226 4.362624 2.854667 3.866649 0.000000 3.410604 3.309341 2.541022 1.540894 3.179589 2.537778 3.734474 3.877484 3.117364 2.494210 0.000000 6.092058 5.241591 2.517292 3.034175 3.892641 3.910242 4.588672 1.529639 4.897792 2.540755 4.286763 0.000000 6.257204 5.576436 2.899317 2.586082 4.420618 3.487798 4.962424 2.511577 4.802187 1.405699 3.703286 1.502261 0.000000 3.360850 2.983823 2.568822 3.975589 1.541532 4.393139 2.510275 2.941104 3.891349 5.109454 4.601500 4.287208 5.228588 0.000000 1.221216 1.399054 2.567480 3.204927 1.548691 3.732106 2.512505 3.916857 3.094357 4.641648 2.985067 5.045742 5.351427 2.450309 0.000000 6.145785 5.936588 3.859005 2.531653 5.135441 3.106937 5.386116 4.245386 4.553096 1.407092 2.912333 3.811093 2.413755 6.409894 5.602575 0.000000 7.615706 6.860432 4.298546 3.868751 5.825923 4.651097 6.326080 3.788295 6.065805 2.437963 4.819556 2.493793 1.406212 6.581128 6.722524 2.779184 0.000000 7.518526 7.153043 4.993980 3.831289 6.380341 4.368532 6.656957 5.103731 5.864123 2.444246 4.241477 4.302162 2.800893 7.548677 6.919254 1.394252 2.412771 0.000000 8.168418 7.557219 5.172912 4.358990 6.673744 5.014381 7.063449 4.921697 6.519881 2.824991 5.041321 3.787272 2.432968 7.623929 7.404964 2.416511 1.393633 1.398773 0.000000 3.846484 2.625829 1.117075 2.178133 2.183196 3.500868 3.503751 2.157153 3.942609 2.864521 2.656955 2.645366 3.053335 2.861850 2.707432 4.099404 4.342449 5.131600 5.231499 0.000000 4.889247 5.470910 2.864303 2.181336 3.421814 1.107799 2.828538 2.854580 2.171859 2.630857 3.486415 3.567157 3.263886 4.578664 4.479758 3.353004 4.330779 4.394247 4.809289 3.884679 0.000000 4.617661 5.436716 3.519414 2.188162 4.004912 1.106082 3.487651 4.127857 2.168156 2.739077 2.730934 4.670291 3.929722 5.454321 4.496420 2.826596 4.880934 4.042548 4.933739 4.333494 1.764106 0.000000 2.568540 4.019535 3.514224 4.008605 2.181319 3.485754 1.109648 4.155144 2.165455 5.426378 4.487843 5.630112 6.058630 2.757862 2.673283 6.397992 7.429884 7.701555 8.156932 4.332688 3.833531 4.314503 0.000000 3.852098 4.659572 2.867481 3.436426 2.177602 2.833789 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3.664472 4.230729 5.477464 6.394730 4.943795 2.490361 2.520295 6.533223 6.416761 5.331751 5.974515 6.064957 0.000000 6.309356 4.906835 2.817241 3.558353 4.180017 4.765108 5.229223 2.169748 5.665216 3.147756 4.490570 1.111242 2.166018 4.392071 5.101979 4.391449 2.992260 4.858627 4.290777 2.445632 4.639407 5.504478 6.180324 5.125417 3.085488 2.442342 6.180561 6.545801 4.166660 5.257228 5.179768 1.773397 0.000000 3.936473 2.839343 2.794385 4.340152 2.237425 5.053331 3.510755 3.058679 4.788689 5.305801 4.908975 4.139031 5.241427 1.106293 2.849401 6.668463 6.544829 7.733422 7.684329 2.694874 5.221237 6.099970 3.819660 3.664456 3.779193 2.412175 5.102201 5.648918 4.870647 5.997427 4.730245 4.764388 3.937101 0.000000 3.137487 3.137514 3.552997 4.845722 2.201262 5.089369 2.847178 4.046683 4.296937 6.119270 5.306372 5.423678 6.350594 1.105195 2.558129 7.380253 7.734309 8.596865 8.758283 3.827657 5.329641 6.113354 2.631600 3.133372 4.391762 3.559413 4.522241 4.964382 5.550004 6.320211 4.805633 6.043684 5.465311 1.786882 0.000000 4.257869 4.060530 2.976839 4.360870 2.212552 4.540623 2.680925 2.783196 4.131379 5.343877 5.307636 4.203338 5.297090 1.103541 3.437679 6.689346 6.601683 7.761112 7.729517 3.492150 4.427702 5.644451 2.986813 2.358204 2.967382 2.131624 4.747104 4.725191 5.604788 6.286921 5.133689 4.605820 4.443563 1.789840 1.780085 0.000000 6.123992 6.119720 4.283493 2.746044 5.348599 3.007820 5.405405 4.918288 4.326004 2.183261 2.752532 4.740909 3.435122 6.772573 5.704230 1.095646 3.888965 2.155341 3.422970 4.599851 3.489051 2.374209 6.326741 5.759160 4.906683 5.998871 4.397801 4.871248 3.252075 2.058744 3.654504 5.503106 5.268785 7.050406 7.549529 7.053889 0.000000 8.552879 7.509654 4.958098 4.792255 6.492757 5.623218 7.075237 4.158712 6.992206 3.447440 5.797544 2.709874 2.171050 7.026367 7.504082 3.891232 1.097765 3.428006 2.173044 4.931714 5.216305 5.924441 8.161883 6.807149 4.397405 4.802982 7.613760 7.629439 5.632988 6.059338 6.783674 2.461460 3.021453 6.807260 8.125382 6.871606 4.986608 0.000000 8.483571 8.142114 6.041080 4.739141 7.380963 5.107812 7.533640 6.205683 6.580886 3.464324 4.973065 5.451852 3.931717 8.628295 7.907027 2.174033 3.429659 1.095864 2.183209 6.205843 5.181458 4.545018 8.543980 7.665679 6.182728 7.266538 6.811380 7.029867 5.118846 4.375949 5.992333 5.887458 5.937229 8.748082 9.541533 8.766765 2.473817 4.341464 0.000000 2.511132 1.019694 4.020885 4.648113 3.439241 5.539628 4.608934 5.370609 5.102585 5.858418 3.929144 6.135109 6.470415 3.881718 2.071934 6.746958 7.739559 7.972329 8.417948 3.528328 6.349842 6.162138 4.654246 5.515845 6.107962 5.418624 4.597049 6.102985 3.639135 4.824107 3.275037 7.148111 5.793834 3.714190 3.832088 4.976999 6.672135 8.353091 8.726227 0.000000 3.231742 1.017559 2.814361 3.817923 2.686137 4.960909 4.184897 3.930991 4.866431 4.811464 3.581748 4.564543 5.113963 2.942573 2.118189 5.920008 6.370461 7.034791 7.233240 2.075056 5.558787 5.742787 4.552479 4.841100 4.829211 3.899745 4.719605 5.935538 3.162569 4.642060 3.353669 5.533382 4.122102 2.463276 3.341388 3.938324 6.121106 6.854222 7.921814 1.756969 0.000000 9.503671 8.723908 6.314121 5.516610 7.850733 6.143419 8.225314 5.938008 7.673529 3.962825 6.166806 4.713976 3.459356 8.750684 8.650377 3.438529 2.179604 2.185504 1.095753 6.347335 5.891331 5.979879 9.319901 8.112235 6.008430 6.822328 8.138003 8.198350 6.081701 5.972489 7.252915 4.751107 5.094204 8.668436 9.798515 8.715511 4.329983 2.508710 2.525324 9.441478 8.232149 0.000000 0.7576474 0.2633604 0.2415372 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= 231 232 232 232 232 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11996 LenP2D= 39566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.27D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 232 232 233 233 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -790.096046411810 -790.150906023207 -0.054859611397 -790.416435211061 -0.265529187854 -789.444974263813 0.971460947248 -790.426777991386 -0.981803727574 -790.532554077351 -0.105776085964 -790.533299784182 -0.000745706831 -790.533520704276 -0.000220920095 -790.533542920899 -0.000022216623 -790.533663782960 -0.000120862061 -790.533664126049 -0.000000343089 -790.533664403541 -0.000000277492 -790.533664706623 -0.000000303082 -790.533664771146 -0.000000064523 -790.533664772822 -0.000000001676 -790.533664772935 -0.000000000113 -790.533664772980 -0.000000000045 -790.533664773 17 7.871718282860e+02 -4.923487547824e+03 1.803281007044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.73778657e-01 1.07518595e+00 4.10151637e-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 8 7 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 1 1 0.038549167 -0.053867730 -0.016601977 -0.004061942 0.002917223 -0.009668742 -0.002877128 0.004237426 -0.002007880 -0.002535881 0.000282048 0.003997725 0.005099528 -0.002525203 0.002017866 -0.000671643 -0.002806943 -0.005978762 0.007286062 -0.002593821 -0.002734982 0.001201712 0.006037898 -0.001943205 0.004777141 -0.010839682 -0.001014595 0.005911639 -0.001075416 0.001423791 0.004370610 -0.010560899 -0.000240768 0.003203875 0.009883451 -0.003638297 -0.002913424 0.008364403 -0.001042814 0.002677195 0.005516195 -0.002349430 -0.023593001 0.042662483 0.024358503 0.001490714 -0.007018577 0.000514823 -0.001637794 0.000938014 -0.000176192 -0.004568456 -0.008328858 0.001013083 -0.011143698 0.002435700 0.001048872 -0.001193049 0.000367085 -0.003111911 -0.000141774 -0.000221259 -0.000493466 -0.001279510 -0.000131950 0.001583436 -0.001987928 0.001014958 0.001698596 -0.001589506 0.001549069 -0.000479953 -0.001163512 0.000684183 0.001485199 -0.001996509 -0.000581437 0.001978923 -0.001070329 0.003458294 -0.003962538 -0.000697333 0.000341990 -0.001489309 -0.000395484 0.004537290 0.005951640 -0.002013504 -0.002252450 -0.000097024 0.002114118 0.000351668 0.001584893 -0.000980571 -0.001212985 0.001136854 0.002388946 0.000437465 -0.000088470 -0.001270520 0.004222998 0.006406734 0.004365507 -0.002429122 0.000410972 -0.000481599 0.001167953 -0.004224838 -0.001239510 -0.002227678 -0.000502643 -0.001290824 0.005883416 -0.001129247 -0.003295414 -0.004492992 0.000818786 0.007138157 -0.007901463 0.004026801 -0.008817439 0.013106671 0.001214028 -0.005667087 0.000670583 0.000305520 0.053867730 0.008717375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -790.543807614919 -790.543838297720 -0.000030682801 -790.543838332915 -0.000000035195 -790.543838454542 -0.000000121627 -790.543838521470 -0.000000066928 -790.543838529245 -0.000000007776 -790.543838529938 -0.000000000693 -790.543838529999 -0.000000000061 -790.543838530013 -0.000000000014 -790.543838530 9 7.863407618358e+02 -4.883607416602e+03 1.783854582880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 -18.728036 -14.018883 -9.999044 -9.923008 -9.916086 -9.910339 -9.906610 -9.905342 -9.898770 -9.898605 -9.897919 -9.896429 -9.895305 -9.893501 -9.892906 -9.883817 -9.882893 -9.877043 -9.874850 -0.941468 -0.824128 -0.787506 -0.758477 -0.717597 -0.715120 -0.679031 -0.658523 -0.651333 -0.609984 -0.606610 -0.578317 -0.552029 -0.544784 -0.535490 -0.510379 -0.507703 -0.480519 -0.461887 -0.446261 -0.431989 -0.424759 -0.403091 -0.395808 -0.394657 -0.380744 -0.376974 -0.375513 -0.370038 -0.356950 -0.351746 -0.349594 -0.343942 -0.335205 -0.331138 -0.319033 -0.311938 -0.311376 -0.308054 -0.301080 -0.294201 -0.291794 -0.289490 -0.276054 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-0.89247 -0.25550 -0.42230 -0.37538 1.28975 0.88630 -0.47341 -0.84105 1.22509 -0.04234 0.70291 -0.70752 0.54492 2.01646 -0.85739 0.19969 0.07131 -0.08027 0.03062 -0.08707 -0.02294 -0.07058 -0.04479 0.03438 0.00206 -0.01575 -0.01383 -0.01517 -0.03569 0.00716 0.07990 0.03853 -0.07143 -0.00109 -0.00144 0.00008 1 O 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 1 O 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13250 0.85919 0.97023 0.86098 1.05155 1.03373 1.29760 0.32236 0.27594 0.44748 1.15913 0.83125 0.82380 0.73516 1.10225 1.06238 0.97734 0.39621 0.32255 0.20672 1.17438 0.81392 0.71381 0.67297 0.84273 0.86343 0.88729 0.02319 0.06901 0.08186 1.17438 0.81378 0.71492 0.62253 0.84663 0.85535 0.86066 -0.03440 -0.02449 -0.03354 1.17438 0.81386 0.72032 0.55945 0.84941 0.86060 0.85762 -0.02347 -0.06772 0.01456 1.17431 0.81410 0.72103 0.66029 0.88152 0.90185 0.86796 0.10952 0.21166 0.13164 1.17429 0.81415 0.72068 0.66067 0.92556 0.87412 0.86121 0.19193 0.09419 0.14561 1.17425 0.81413 0.71691 0.66876 0.87632 0.89695 0.89667 0.10153 0.20498 0.18382 1.17426 0.81419 0.71981 0.64729 0.85939 0.88185 0.92635 0.07006 0.14116 0.21772 1.17441 0.81374 0.74865 0.46811 0.89902 0.91262 0.76355 -0.10706 -0.20349 0.21446 1.17423 0.81418 0.72137 0.74129 0.93377 0.89852 0.87960 0.22347 0.21469 0.18506 1.17425 0.81412 0.72012 0.67407 0.88175 0.88837 0.90898 0.15093 0.16957 0.22133 1.17438 0.81380 0.75165 0.44485 0.91744 0.90063 0.76550 -0.14827 -0.11179 0.20687 1.17426 0.81421 0.72326 0.73343 0.91380 0.86656 0.92054 0.24328 0.15988 0.23910 1.17463 0.81386 0.78971 0.28178 0.78738 0.80229 0.85868 0.14770 0.09150 0.12164 1.17436 0.81399 0.75184 0.53454 0.92326 0.93320 0.76445 0.03480 0.19247 0.25352 1.17437 0.81400 0.74990 0.56237 0.91923 0.93014 0.76873 0.06166 0.17631 0.26012 1.17440 0.81411 0.75168 0.54343 0.92401 0.92488 0.76113 0.06363 0.07897 0.25230 1.17441 0.81414 0.75338 0.53850 0.93593 0.91287 0.75907 0.14300 -0.02299 0.24550 0.51909 0.31262 0.51513 0.27130 0.51612 0.27437 0.51136 0.25867 0.51498 0.29603 0.51485 0.25264 0.51837 0.25365 0.51284 0.23733 0.51444 0.28981 0.51121 0.27747 0.51417 0.27355 0.51522 0.21820 0.51375 0.26021 0.51186 0.27247 0.51230 0.28331 0.51008 0.24781 0.51228 0.25876 0.51890 0.25432 0.51712 0.25090 0.51676 0.25920 0.48845 0.18143 0.49411 0.19818 0.51649 0.25754 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 O N 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 H H -0.251561 -0.616787 -0.142601 0.204175 0.240989 -0.473888 -0.462390 -0.534338 -0.452072 0.315992 -0.786192 -0.603487 0.284932 -0.788320 0.130827 -0.376443 -0.416836 -0.288544 -0.253786 0.168286 0.213573 0.209507 0.229966 0.188991 0.232511 0.227983 0.249833 0.195747 0.211312 0.212273 0.266582 0.226038 0.215669 0.204394 0.242114 0.228956 0.226786 0.231980 0.224042 0.330117 0.307703 0.225967 0.00000 -5.22118072e-01 1.18200648e+00 4.35938668e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3271 3.0044 1.1080 3.4663 -125.3025 -110.7949 -109.2914 9.5540 3.2189 2.2937 -10.1729 4.3347 5.8382 9.5540 3.2189 2.2937 -107.5449 -3.7255 24.6107 -29.9764 33.4110 9.8817 32.5381 5.4090 0.9821 10.6773 -4579.5316 -1298.3189 -732.6102 127.7702 -7.5603 10.4457 17.8172 100.8805 32.3945 -979.3325 -866.5475 -356.1811 14.7098 -6.3269 0.5282 0 -790.5438385 5.302E-9 1.525E-5 -7.5632797,3.2227291,4.3405507,7.1031608,2.3931897,1.7053378 C01 [X(C17H23N1O1)] -0.5221181 1.1820065 0.4359387 @ -0.000038547 0.000024753 0.000000718 -0.000018343 0.000011446 -0.000022367 -0.000013154 0.000023343 0.000009222 0.000002695 -0.000002636 0.000014060 0.000012305 0.000019008 -0.000002329 0.000000721 0.000024877 0.000010022 -0.000001151 -0.000035857 0.000016213 -0.000011770 -0.000011453 -0.000008720 -0.000008464 -0.000006140 0.000021084 -0.000014626 -0.000017440 -0.000059450 -0.000032311 -0.000006655 -0.000001481 0.000003671 -0.000003543 -0.000009568 -0.000014519 0.000024967 0.000007295 0.000040180 -0.000013807 -0.000000451 0.000030551 -0.000011917 -0.000030456 0.000024741 0.000034047 0.000020127 0.000022447 -0.000011075 -0.000017540 -0.000007543 0.000030350 0.000011197 0.000003726 -0.000005397 -0.000003534 -0.000001605 -0.000003366 0.000004988 -0.000005142 0.000008232 -0.000001086 0.000002538 -0.000005792 0.000012057 0.000001318 -0.000019984 0.000001504 0.000001937 -0.000006168 -0.000001159 -0.000007575 -0.000011230 -0.000014341 -0.000023133 -0.000015499 0.000007132 0.000000969 -0.000014044 0.000017639 -0.000011654 -0.000004074 0.000000655 -0.000003986 0.000008951 0.000005520 -0.000027464 0.000010138 0.000004389 0.000006317 0.000005046 0.000000563 -0.000005628 0.000002119 0.000001136 0.000020419 -0.000003403 -0.000003007 0.000009398 -0.000003367 -0.000007543 0.000014257 -0.000005914 -0.000000749 0.000017825 -0.000031995 0.000001821 0.000008502 -0.000003631 0.000021661 0.000006767 0.000009402 -0.000006534 -0.000003635 0.000012035 0.000009207 0.000006210 -0.000005198 0.000001454 0.000007516 -0.000001838 -0.000009247 0.000005241 0.000012710 -0.000000102 234.18799999999987 AuxInfo=1/0/N:11,14,19,18,9,17,16,12,8,6,7,13,10,3,15,4,5,2,1/CRV:3.3,4.3,6.3,7.3,12.3,13.3,15.3,19.1/rA:42O1NCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s4;s4;s8;s10s12;s5;s1s2s5;s10;s13;s16;s17s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s2;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000290801 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:11,14,19,18,9,17,16,12,8,6,7,13,10,3,15,4,5,2,1/CRV:3.3,4.3,6.3,7.3,12.3,13.3,15.3,19.1/rA:42O1NCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s4;s4;s8;s10s12;s5;s1s2s5;s10;s13;s16;s17s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s2;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9019.inp" -scrdir="/scratch/" chk=000290801-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290801 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 16 14 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 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 (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| 0.000591 0.000090 0.042763 0.012528 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.224407e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1522.8681999392 236 548 236 70 70 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 42 42 42 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 0 234.18799999999987 AuxInfo=1/0/N:11,14,19,18,9,17,16,12,8,6,7,13,10,3,15,4,5,2,1/CRV:3.3,4.3,6.3,7.3,12.3,13.3,15.3,19.1/rA:42O1NCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s4;s4;s8;s10s12;s5;s1s2s5;s10;s13;s16;s17s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s2;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302427 0.000000 3.682889 3.050679 0.000000 4.035273 3.854567 1.583603 0.000000 2.496852 2.505900 1.586325 2.656421 0.000000 4.183652 4.777443 2.580360 1.568024 3.023172 0.000000 2.803725 3.815556 2.587806 3.039137 1.555058 2.540892 0.000000 5.031475 4.362248 1.550999 2.574606 2.608062 3.231765 3.268663 0.000000 3.176934 4.425086 3.016430 2.600130 2.587613 1.541399 1.541213 3.863308 0.000000 5.565164 5.077068 2.592623 1.555078 4.014963 2.516714 4.413572 2.879091 3.922142 0.000000 3.620265 3.418441 2.573602 1.559598 3.235727 2.558644 3.769783 3.918958 3.151830 2.526188 0.000000 6.205695 5.188407 2.529458 3.064698 3.943840 4.016302 4.700191 1.538507 5.021655 2.564556 4.293627 0.000000 6.435446 5.610720 2.938859 2.624301 4.492834 3.578318 5.057951 2.534012 4.907729 1.424614 3.730015 1.521073 0.000000 3.373065 2.987940 2.606979 4.029092 1.565259 4.419610 2.527450 2.960668 3.931196 5.173539 4.690457 4.321655 5.293630 0.000000 1.269057 1.386958 2.621749 3.309725 1.561749 3.822330 2.538246 3.971126 3.176893 4.762942 3.115642 5.086150 5.452198 2.463500 0.000000 6.391314 6.090808 3.914072 2.565122 5.210263 3.112994 5.421923 4.278263 4.581427 1.422982 2.986407 3.847776 2.437038 6.493069 5.768980 0.000000 7.813793 6.923146 4.354626 3.914028 5.911307 4.737140 6.424926 3.819228 6.168687 2.461217 4.857721 2.534694 1.418902 6.661652 6.842487 2.793579 0.000000 7.776708 7.317910 5.067315 3.882423 6.473291 4.402034 6.714599 5.147670 5.914045 2.478644 4.321220 4.356150 2.835978 7.647561 7.097278 1.408898 2.430960 0.000000 8.412457 7.685715 5.251418 4.420904 6.776650 5.089492 7.155145 4.968464 6.610592 2.867095 5.111748 3.844822 2.468084 7.726077 7.568450 2.441106 1.408517 1.413928 0.000000 3.921513 2.605465 1.114066 2.179089 2.198071 3.510315 3.521334 2.135830 3.964912 2.898086 2.661222 2.616143 3.077432 2.920224 2.726954 4.174600 4.398618 5.229018 5.324706 0.000000 5.006446 5.498503 2.877056 2.194570 3.429345 1.108899 2.823886 2.956873 2.176413 2.669809 3.509522 3.711420 3.378412 4.573400 4.545817 3.344711 4.439647 4.419576 4.891939 3.897579 0.000000 4.798623 5.508291 3.534155 2.189150 4.034355 1.107121 3.503110 4.206031 2.186441 2.749932 2.736734 4.754258 3.994154 5.488166 4.603448 2.797395 4.939552 4.042551 4.979587 4.332399 1.770011 0.000000 2.536716 4.010204 3.536770 4.039253 2.177407 3.497330 1.104935 4.254649 2.179026 5.475370 4.524754 5.725925 6.145635 2.761890 2.670670 6.437444 7.522071 7.760359 8.245794 4.338908 3.830185 4.340344 0.000000 3.872711 4.643942 2.875369 3.441243 2.172190 2.818271 1.109376 2.989106 2.175572 4.558433 4.502136 4.462357 4.966396 2.677340 3.481019 5.628812 6.266485 6.802523 7.086828 3.899758 2.648021 3.825983 1.785815 0.000000 5.333863 5.106220 2.200085 2.792091 2.961327 2.888377 3.062969 1.106606 3.529694 3.068564 4.298860 2.179282 2.849821 3.397538 4.451105 4.324046 4.022814 5.175546 5.059519 3.069913 2.281875 3.847692 4.075770 2.498848 0.000000 5.225247 4.407509 2.197203 3.540308 2.759081 4.154549 3.553955 1.103474 4.501083 3.950223 4.746589 2.160884 3.473506 2.480848 4.118452 5.361370 4.657314 6.194995 5.906235 2.543798 3.871924 5.190215 4.363274 3.178233 1.777881 0.000000 2.572328 4.104947 3.443323 2.913881 2.888907 2.197500 2.172004 4.590673 1.104357 4.330301 2.877309 5.675461 5.467667 4.312645 2.892690 4.842585 6.726931 6.231282 7.066801 4.183147 3.101575 2.521404 2.469522 3.082912 4.447255 5.211338 0.000000 3.967805 5.461073 4.014351 3.545881 3.533115 2.174556 2.175494 4.629603 1.107585 4.686757 4.141374 5.795283 5.644925 4.698166 4.155182 5.193877 6.815543 6.447982 7.179036 5.018643 2.471407 2.521592 2.521689 2.474677 4.073617 5.236509 1.773522 0.000000 4.056522 3.209200 2.817783 2.207688 3.642668 3.529040 4.520360 4.118157 4.149798 2.789262 1.105444 4.237512 3.734296 4.900306 3.370670 3.289719 4.771016 4.440380 5.076475 2.445364 4.364690 3.758951 5.256290 5.226450 4.731630 4.851502 3.875845 5.184358 0.000000 4.376778 4.431851 3.546037 2.211240 4.224775 2.809164 4.501227 4.749275 3.547387 2.755099 1.103397 4.975122 4.112528 5.727313 4.086736 2.651213 5.027982 3.935327 4.974531 3.698207 3.771297 2.528763 5.235418 5.204519 4.984730 5.670742 3.189107 4.360214 1.782179 0.000000 2.635802 2.888322 2.850601 2.223711 2.930006 2.826536 3.381943 4.345707 2.836997 3.507948 1.100889 5.010853 4.666399 4.399053 2.402298 4.015423 5.878021 5.380469 6.189637 2.997105 3.873117 3.086431 3.910737 4.309057 4.693873 5.024148 2.255249 3.834148 1.787526 1.769009 0.000000 7.148679 6.182681 3.498808 4.033975 4.776158 4.758997 5.385358 2.186875 5.767165 3.399517 5.349541 1.107007 2.160833 4.944861 6.039096 4.542830 2.675354 4.815047 4.052098 3.664472 4.230729 5.477464 6.394730 4.943794 2.490360 2.520295 6.533223 6.416762 5.331751 5.974515 6.064957 0.000000 6.309356 4.906834 2.817241 3.558353 4.180017 4.765108 5.229223 2.169748 5.665215 3.147756 4.490569 1.111243 2.166018 4.392071 5.101978 4.391449 2.992260 4.858627 4.290778 2.445631 4.639407 5.504478 6.180325 5.125416 3.085488 2.442342 6.180560 6.545801 4.166660 5.257228 5.179768 1.773398 0.000000 3.936474 2.839342 2.794385 4.340152 2.237425 5.053331 3.510755 3.058679 4.788689 5.305801 4.908975 4.139032 5.241427 1.106294 2.849401 6.668463 6.544829 7.733422 7.684329 2.694874 5.221237 6.099971 3.819660 3.664456 3.779194 2.412175 5.102202 5.648918 4.870647 5.997427 4.730245 4.764388 3.937101 0.000000 3.137487 3.137514 3.552998 4.845722 2.201262 5.089369 2.847177 4.046683 4.296937 6.119270 5.306373 5.423679 6.350595 1.105195 2.558130 7.380253 7.734309 8.596866 8.758284 3.827657 5.329642 6.113355 2.631600 3.133372 4.391763 3.559413 4.522242 4.964382 5.550005 6.320212 4.805633 6.043685 5.465311 1.786883 0.000000 4.257869 4.060529 2.976839 4.360870 2.212552 4.540623 2.680925 2.783197 4.131379 5.343877 5.307636 4.203339 5.297091 1.103540 3.437679 6.689346 6.601683 7.761112 7.729518 3.492149 4.427702 5.644451 2.986813 2.358204 2.967383 2.131624 4.747105 4.725191 5.604788 6.286921 5.133689 4.605820 4.443563 1.789840 1.780085 0.000000 6.123992 6.119720 4.283492 2.746043 5.348599 3.007819 5.405405 4.918287 4.326003 2.183260 2.752532 4.740909 3.435121 6.772573 5.704230 1.095645 3.888965 2.155341 3.422971 4.599851 3.489051 2.374208 6.326740 5.759159 4.906682 5.998870 4.397800 4.871248 3.252074 2.058743 3.654504 5.503105 5.268784 7.050406 7.549529 7.053889 0.000000 8.552879 7.509654 4.958098 4.792255 6.492757 5.623217 7.075236 4.158711 6.992205 3.447440 5.797543 2.709873 2.171049 7.026366 7.504082 3.891233 1.097764 3.428007 2.173044 4.931713 5.216305 5.924441 8.161883 6.807147 4.397404 4.802982 7.613759 7.629439 5.632988 6.059338 6.783674 2.461459 3.021453 6.807259 8.125382 6.871606 4.986607 0.000000 8.483572 8.142114 6.041080 4.739141 7.380963 5.107812 7.533640 6.205683 6.580885 3.464324 4.973065 5.451852 3.931717 8.628295 7.907027 2.174033 3.429659 1.095863 2.183209 6.205843 5.181458 4.545017 8.543980 7.665678 6.182727 7.266539 6.811379 7.029866 5.118846 4.375949 5.992333 5.887458 5.937229 8.748082 9.541533 8.766765 2.473817 4.341464 0.000000 2.511132 1.019695 4.020885 4.648112 3.439241 5.539627 4.608933 5.370609 5.102585 5.858417 3.929143 6.135110 6.470415 3.881719 2.071933 6.746957 7.739559 7.972328 8.417948 3.528329 6.349842 6.162138 4.654246 5.515845 6.107962 5.418624 4.597048 6.102985 3.639135 4.824107 3.275036 7.148111 5.793833 3.714190 3.832089 4.976999 6.672134 8.353090 8.726227 0.000000 3.231742 1.017559 2.814361 3.817923 2.686137 4.960909 4.184896 3.930992 4.866431 4.811463 3.581748 4.564544 5.113963 2.942573 2.118188 5.920008 6.370462 7.034791 7.233240 2.075057 5.558787 5.742787 4.552479 4.841100 4.829211 3.899745 4.719605 5.935538 3.162569 4.642061 3.353668 5.533382 4.122101 2.463276 3.341389 3.938324 6.121105 6.854221 7.921814 1.756969 0.000000 9.503671 8.723908 6.314121 5.516610 7.850733 6.143418 8.225313 5.938007 7.673528 3.962825 6.166806 4.713976 3.459355 8.750683 8.650377 3.438529 2.179604 2.185504 1.095752 6.347334 5.891331 5.979878 9.319901 8.112234 6.008430 6.822328 8.138002 8.198349 6.081700 5.972488 7.252915 4.751107 5.094204 8.668436 9.798516 8.715511 4.329983 2.508711 2.525324 9.441477 8.232149 0.000000 C17H23NO 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 0 234.18799999999987 AuxInfo=1/0/N:11,14,19,18,9,17,16,12,8,6,7,13,10,3,15,4,5,2,1/CRV:3.3,4.3,6.3,7.3,12.3,13.3,15.3,19.1/rA:42O1NCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s4;s4;s8;s10s12;s5;s1s2s5;s10;s13;s16;s17s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s2;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7576474 0.2633604 0.2415372 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= 12880 NPrTT= 64729 LenC2= 11996 LenP2D= 39566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.27D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 231 232 232 232 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -790.119267256615 -790.123502183320 -0.004234926706 -790.381631286034 -0.258129102714 -789.432718989324 0.948912296711 -790.456209162438 -1.023490173115 -790.542129236738 -0.085920074300 -790.543497802425 -0.001368565686 -790.543759497059 -0.000261694634 -790.543792907570 -0.000033410511 -790.543795470971 -0.000002563401 -790.543784933739 0.000010537231 -790.543785877434 -0.000000943694 -790.543785313276 0.000000564158 -790.543786087276 -0.000000774000 -790.543786106029 -0.000000018753 -790.543786106423 -0.000000000394 -790.543786106478 -0.000000000055 -790.543786106529 -0.000000000051 -790.543786107 18 7.863409834081e+02 -4.883607417927e+03 1.783854448473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 939524096 MDV= 548272586 LenX= 548272586 LenY= 548216449 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= 27966 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730682. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 2.87D+02 8.47D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 7.12D+01 1.64D+00. 126 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 2.38D-01 4.76D-02. 126 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 5.26D-05 6.03D-04. 64 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.17D-08 1.26D-05. 3 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.96D-12 9.31D-08. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.16D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 573 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.678 -1.012 181.465 -4.822 1.525 138.555 358.138 -17.731 356.582 -12.174 10.581 242.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4461.300S 2018-04-12T00:00:26.000+02:00 -18.72803 -14.01888 -9.99903 -9.92299 -9.91609 -9.91035 -9.90662 -9.90535 -9.89877 -9.89860 -9.89792 -9.89643 -9.89531 -9.89350 -9.89289 -9.88383 -9.88288 -9.87705 -9.87485 -0.94146 -0.82412 -0.78751 -0.75848 -0.71759 -0.71512 -0.67903 -0.65853 -0.65134 -0.60998 -0.60661 -0.57831 -0.55203 -0.54479 -0.53549 -0.51038 -0.50770 -0.48052 -0.46189 -0.44627 -0.43199 -0.42476 -0.40309 -0.39581 -0.39465 -0.38075 -0.37697 -0.37552 -0.37004 -0.35695 -0.35175 -0.34960 -0.34394 -0.33521 -0.33114 -0.31903 -0.31194 -0.31138 -0.30806 -0.30108 -0.29420 -0.29180 -0.28949 -0.27606 -0.26434 -0.24997 -0.24944 -0.22560 -0.21328 -0.20697 -0.19558 -0.03283 -0.02739 -0.02217 0.04147 0.07852 0.08555 0.09335 0.09484 0.09888 0.09986 0.10892 0.11563 0.11970 0.12567 0.13193 0.13396 0.13783 0.14133 0.14353 0.14526 0.15435 0.15522 0.16318 0.16576 0.17222 0.18311 0.18553 0.18928 0.19160 0.19700 0.20598 0.21276 0.21448 0.21971 0.22658 0.23079 0.23844 0.24052 0.24798 0.25677 0.25938 0.26187 0.26962 0.27463 0.28402 0.28991 0.29328 0.31126 0.31666 0.31925 0.32625 0.33403 0.34283 0.35031 0.35501 0.35724 0.36810 0.37826 0.38080 0.38702 0.39551 0.40169 0.40417 0.41343 0.41637 0.42006 0.42982 0.43231 0.43415 0.45157 0.45593 0.46147 0.46969 0.47805 0.48594 0.49592 0.50457 0.51101 0.52735 0.53289 0.53598 0.54446 0.54787 0.56705 0.57119 0.58422 0.59985 0.60314 0.60815 0.62177 0.64119 0.64915 0.66534 0.67905 0.69796 0.71410 0.72103 0.76360 0.79455 0.80984 0.81409 0.83186 0.84049 0.87590 0.89857 0.90308 0.90750 0.92602 0.93449 0.94178 0.95749 0.97486 0.97850 0.99137 1.00377 1.01164 1.01913 1.04753 1.05069 1.08525 1.10267 1.10525 1.12447 1.13491 1.15417 1.15656 1.16911 1.18474 1.18779 1.21280 1.21953 1.22626 1.23456 1.25546 1.27803 1.30528 1.32284 1.34293 1.35371 1.39846 1.42684 1.45501 1.49789 1.50077 1.53737 1.57775 1.77035 22.34393 22.47907 22.54162 22.57344 22.59102 22.60664 22.62388 22.64440 22.66747 22.68767 22.69605 22.69954 22.72040 22.72860 22.74810 22.79482 22.80778 31.47485 41.59371 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 O N 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 H H -0.251614 -0.616743 -0.143443 0.204235 0.242380 -0.473802 -0.462422 -0.534248 -0.452331 0.315811 -0.786202 -0.603490 0.284997 -0.788587 0.130553 -0.376362 -0.416788 -0.288545 -0.253766 0.168360 0.213538 0.209487 0.229920 0.188940 0.232525 0.227999 0.249891 0.195794 0.211321 0.212268 0.266568 0.226041 0.215687 0.204406 0.242131 0.228955 0.226753 0.231983 0.224032 0.330112 0.307686 0.225972 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C C C C C C C C C C -0.251614 0.021055 0.024916 0.204235 0.242380 -0.050778 -0.043562 -0.073724 -0.006645 0.315811 -0.096046 -0.161762 0.284997 -0.113096 0.130553 -0.149609 -0.184805 -0.064513 -0.027793 0.00000 -5.19085050e-01 1.15217992e+00 5.12449142e-01 2.23677698e+02 -1.01185558e+00 1.81465263e+02 -4.82192448e+00 1.52507960e+00 1.38555018e+02 -28.5278 -6.0016 -0.0001 0.0004 0.0007 7.4024 60.0096 68.9312 79.4390 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.4617 68.8964 79.3953 113.6083 142.4713 169.2589 196.0022 222.3829 244.1003 250.7910 268.4746 287.2205 298.8247 310.4631 319.2408 333.1090 349.6188 359.0213 387.2330 435.0773 448.7648 454.6295 480.8052 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