Gaussian 09 GINC-KIMIK2065 CBGUSER 000268194 EM64L-G09RevD.01 1-Mar-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 274.2087999999998 0 1 AuxInfo=1/0/N:11,10,22,21,19,20,18,17,16,5,6,8,9,4,15,7,14,13,12,3,2,1/E:(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,19.3,21.1/rA:45OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s4;s10;s1s2s3;s3;s13;s14;s13;s14;s15;s16s18;s15;s17;s20s21;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25941.inp" -scrdir="/scratch/" chk=000268194.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 000268194 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 7 12 12 12 13 38 5 6 10 23 8 24 25 9 26 27 8 9 28 29 30 31 32 11 33 34 35 36 37 14 16 15 17 18 20 19 39 21 40 19 41 42 22 43 22 44 45 1.4847 1.38 1.2119 1.4006 1.4295 1.0275 1.5427 1.5439 1.542 1.1174 1.5326 1.1068 1.1067 1.5322 1.1063 1.1071 1.5294 1.5289 1.1105 1.1088 1.1062 1.1089 1.1076 1.5265 1.1072 1.1084 1.096 1.0961 1.0961 1.4484 1.3814 1.4199 1.4302 1.4302 1.4329 1.4193 1.0957 1.3727 1.0909 1.372 1.0878 1.0908 1.3715 1.0893 1.4245 1.0886 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 7 12 12 13 5 5 5 6 6 10 4 4 4 8 8 24 4 4 4 9 9 26 1 1 1 8 8 9 5 5 5 7 7 29 6 6 6 7 7 31 4 4 4 11 11 33 10 10 10 35 35 36 1 1 2 3 3 14 13 13 15 14 14 18 13 13 19 14 14 21 15 15 19 16 16 18 15 15 22 17 17 22 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 13 38 38 6 10 23 10 23 23 8 24 25 24 25 25 9 26 27 26 27 27 8 9 28 9 28 28 7 29 30 29 30 30 7 31 32 31 32 32 11 33 34 33 34 34 35 36 37 36 37 37 2 3 3 14 16 16 15 17 17 18 20 20 19 39 39 21 40 40 19 41 41 18 42 42 22 43 43 22 44 44 21 45 45 116.7257 124.9826 117.2951 117.7202 110.1036 111.1857 108.4106 110.07 108.319 108.6775 111.4525 110.0241 109.8176 110.0214 109.5263 105.8444 111.365 110.0451 110.1007 109.4336 109.8814 105.866 102.0926 107.7664 107.5988 113.3907 112.9484 112.2368 109.9539 110.6176 110.7401 109.6552 110.229 105.563 110.1884 110.4744 110.5588 109.8394 109.8542 105.8399 112.6105 110.0665 109.4021 109.8238 109.1466 105.5423 111.7806 111.6561 111.0781 107.3864 107.3255 107.3763 124.0295 106.7213 129.249 117.4157 121.7699 120.8143 117.9135 123.4047 118.6818 120.095 119.2168 120.6882 120.0198 121.2399 118.7403 120.9722 119.2473 119.7805 120.2403 118.7761 120.9835 120.917 118.194 120.8889 120.6903 118.423 120.8867 120.2649 120.8952 118.8398 120.174 121.0036 118.8224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 13 13 38 38 12 12 38 38 6 6 6 10 10 10 23 23 23 5 5 5 10 10 10 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 1 9 9 9 28 28 28 1 1 1 8 8 8 28 28 28 4 4 4 33 33 33 34 34 34 3 3 16 16 3 3 14 14 13 13 17 17 13 13 15 15 14 14 20 20 14 14 18 18 13 13 39 39 14 14 40 40 15 15 41 41 15 15 43 43 17 17 44 44 1 1 1 1 1 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 4 4 4 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 12 12 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 8 9 28 2 3 1 2 1 2 14 16 14 16 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 11 33 34 11 33 34 11 33 34 7 29 30 7 29 30 7 29 30 7 31 32 7 31 32 7 31 32 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 35 36 37 35 36 37 35 36 37 15 17 15 17 19 39 19 39 18 20 18 20 21 40 21 40 19 41 19 41 22 43 22 43 18 42 18 42 22 44 22 44 16 42 16 42 21 45 21 45 20 45 20 45 159.3991 -80.9318 40.3023 -1.1699 178.9667 179.3182 -0.5356 -0.1386 -179.9924 -179.8443 0.2163 -0.3896 179.6711 57.0845 -65.2414 178.6407 179.346 57.0201 -59.0978 -61.248 176.4261 60.3081 -56.8503 -178.3863 65.2914 -179.7688 58.6952 -57.6271 61.5386 -59.9974 -176.3197 70.8948 -52.0097 -167.5468 -166.8243 70.2713 -45.2658 -48.3518 -171.2563 73.2066 -55.6057 65.6542 -177.6671 66.7217 -172.0183 -55.3396 -177.3309 -56.0709 60.6078 55.3104 176.8625 -66.3162 177.2015 -61.2464 55.575 -66.958 54.5941 171.4154 170.732 48.8972 -66.9036 55.0945 -66.7402 177.4589 -74.0223 164.143 48.3421 -167.2714 70.7996 -45.2272 -55.0444 -176.9734 66.9998 74.4341 -47.4948 -163.5216 -61.7118 58.6117 178.4403 61.3284 -178.3481 -58.5195 176.5846 -63.0918 56.7368 -179.9181 0.0842 0.0218 -179.9759 179.9191 -0.0983 -0.0182 179.9644 -0.0096 179.9946 179.9881 -0.0076 -179.9972 0.0031 0.0052 -179.9945 -0.006 -179.998 179.9897 -0.0023 0.0046 -179.9979 -179.9911 0.0064 0.002 179.9971 -179.981 0.0141 0.0005 -179.9977 -179.9999 0.002 0.0101 -179.9849 -179.998 0.007 0.0011 179.9988 -179.9964 0.0013 -0.0036 179.9986 179.9946 -0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80731 LenC2= 12647 LenP2D= 39381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.86D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00312 0.00367 0.00477 0.00512 0.00552 0.00596 0.01517 0.01550 0.01642 0.01680 0.01708 0.01760 0.01851 0.01879 0.01894 0.01930 0.01965 0.01972 0.02017 0.02057 0.02101 0.02109 0.02131 0.02175 0.02237 0.02277 0.03320 0.03563 0.03742 0.03938 0.04445 0.04580 0.04766 0.04783 0.04817 0.04867 0.05463 0.05518 0.05552 0.05565 0.06047 0.06311 0.06895 0.07517 0.07904 0.07930 0.08237 0.08309 0.08644 0.08797 0.09070 0.12026 0.12424 0.13367 0.14670 0.15379 0.15944 0.15979 0.15998 0.16000 0.16000 0.16000 0.16001 0.16010 0.16014 0.16123 0.16400 0.18048 0.20303 0.21895 0.22013 0.22080 0.22457 0.22835 0.23626 0.24496 0.24863 0.25128 0.25758 0.26734 0.27027 0.27655 0.27948 0.28551 0.29071 0.29366 0.29570 0.30139 0.31885 0.32571 0.32640 0.32747 0.32785 0.32871 0.32908 0.32939 0.32955 0.32979 0.33002 0.33068 0.33686 0.34091 0.34128 0.34203 0.34631 0.34724 0.34859 0.34905 0.34964 0.35066 0.35196 0.35755 0.37504 0.38725 0.39642 0.39895 0.41403 0.42202 0.43047 0.43315 0.44524 0.46352 0.48565 0.49576 0.50179 0.51358 0.57124 0.88347 RFO step: Lambda=-2.79420547D-08. 1 2 0.00069660 0.00000060 0.00000031 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A85 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 2.83108 2.65964 2.37491 2.62336 2.68172 1.92791 2.93200 2.93241 2.92947 2.10416 2.92745 2.09937 2.08975 2.92551 2.09265 2.09900 2.89779 2.90660 2.09285 2.09390 2.08971 2.08875 2.09418 2.91910 2.09807 2.09642 2.08853 2.09144 2.08914 2.74331 2.65387 2.74129 2.71346 2.70813 2.71111 2.69329 2.06267 2.64117 2.07263 2.63538 2.07065 2.06991 2.63641 2.07217 2.70055 2.06992 2.06974 2.02927 2.23691 1.98373 2.06250 1.91566 1.96447 1.88035 1.93312 1.88127 1.88612 1.95810 1.89669 1.92867 1.91272 1.90281 1.86239 1.96078 1.91832 1.90089 1.91065 1.91138 1.85901 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0.00012 0.00009 0.00009 0.00011 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00035 0.00031 0.00028 0.00032 0.00028 0.00025 0.00036 0.00032 0.00028 -0.00010 -0.00021 -0.00015 -0.00015 -0.00026 -0.00020 -0.00014 -0.00025 -0.00020 0.00001 0.00004 0.00009 0.00003 0.00006 0.00011 0.00002 0.00006 0.00010 0.00007 0.00016 0.00011 0.00006 0.00015 0.00009 -0.00001 0.00008 0.00003 0.00005 0.00001 -0.00005 -0.00003 -0.00007 -0.00013 0.00005 0.00001 -0.00005 0.00070 0.00068 0.00069 0.00074 0.00071 0.00073 0.00074 0.00072 0.00073 -0.00019 -0.00022 -0.00023 -0.00026 0.00007 0.00001 0.00012 0.00005 0.00017 0.00015 0.00020 0.00018 -0.00014 -0.00038 -0.00017 -0.00041 -0.00001 -0.00001 0.00002 0.00002 -0.00005 -0.00002 -0.00007 -0.00005 0.00006 0.00002 0.00012 0.00008 0.00003 -0.00003 0.00026 0.00020 -0.00011 -0.00007 -0.00011 -0.00007 -0.00009 -0.00004 -0.00012 -0.00006 0.00010 0.00005 0.00016 0.00011 0.00013 -0.00003 -0.00002 0.00000 0.00007 -0.00002 0.00001 0.00000 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-0.00001 0.00003 0.00002 -0.00003 0.00001 0.00046 0.00043 0.00039 -0.00002 0.00005 0.00036 0.00043 -0.00004 0.00003 -0.00073 -0.00111 -0.00031 -0.00070 0.00002 0.00005 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00003 0.00004 -0.00009 -0.00005 -0.00004 -0.00005 -0.00001 0.00000 -0.00008 -0.00004 -0.00003 0.00014 0.00012 0.00012 0.00011 0.00008 0.00009 0.00012 0.00010 0.00010 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00004 0.00000 0.00010 0.00007 0.00008 0.00007 0.00004 0.00005 0.00004 0.00001 0.00002 0.00002 0.00004 0.00001 0.00011 0.00013 0.00011 0.00001 0.00003 0.00001 -0.00006 -0.00002 -0.00007 -0.00012 -0.00008 -0.00013 0.00001 0.00005 0.00000 0.00041 0.00042 0.00043 0.00043 0.00045 0.00045 0.00042 0.00043 0.00044 -0.00042 -0.00026 -0.00004 0.00012 0.00029 0.00030 -0.00010 -0.00010 0.00016 0.00010 0.00001 -0.00005 -0.00014 -0.00016 0.00003 0.00000 -0.00014 -0.00004 -0.00008 0.00002 0.00004 0.00004 -0.00002 -0.00003 0.00013 0.00007 0.00012 0.00006 0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00005 -0.00010 -0.00004 -0.00001 -0.00005 0.00000 -0.00004 -0.00002 0.00002 0.00000 0.00005 0.00027 0.00001 0.00008 -0.00005 -0.00003 0.00003 0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00008 -0.00002 0.00000 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00005 0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00005 -0.00003 0.00003 0.00001 0.00006 -0.00002 -0.00001 0.00002 0.00002 -0.00005 0.00004 -0.00003 -0.00010 -0.00001 -0.00008 -0.00001 0.00013 0.00006 -0.00007 -0.00006 0.00003 0.00001 0.00006 0.00004 -0.00008 0.00002 -0.00006 0.00003 0.00003 0.00006 -0.00005 0.00004 0.00002 0.00005 -0.00006 0.00000 0.00000 -0.00005 0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00006 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00003 -0.00002 0.00004 -0.00001 -0.00005 0.00006 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00005 0.00000 -0.00003 0.00003 0.00094 0.00087 0.00088 0.00050 0.00055 0.00062 0.00068 0.00039 0.00045 -0.00107 -0.00141 -0.00083 -0.00117 0.00009 0.00012 0.00015 0.00006 0.00009 0.00012 0.00008 0.00012 0.00014 -0.00009 -0.00004 -0.00003 -0.00005 0.00000 0.00001 -0.00010 -0.00005 -0.00004 0.00049 0.00043 0.00040 0.00043 0.00037 0.00033 0.00048 0.00042 0.00039 -0.00011 -0.00018 -0.00015 -0.00017 -0.00024 -0.00021 -0.00015 -0.00022 -0.00019 0.00011 0.00011 0.00017 0.00010 0.00010 0.00016 0.00007 0.00006 0.00012 0.00009 0.00020 0.00012 0.00017 0.00028 0.00020 0.00001 0.00011 0.00004 -0.00001 -0.00001 -0.00012 -0.00015 -0.00015 -0.00025 0.00006 0.00006 -0.00005 0.00111 0.00110 0.00112 0.00117 0.00116 0.00118 0.00116 0.00115 0.00117 -0.00061 -0.00048 -0.00027 -0.00014 0.00037 0.00031 0.00002 -0.00004 0.00034 0.00025 0.00021 0.00013 -0.00028 -0.00054 -0.00015 -0.00041 -0.00015 -0.00005 -0.00006 0.00003 -0.00001 0.00001 -0.00009 -0.00008 0.00019 0.00009 0.00024 0.00015 0.00004 -0.00004 0.00030 0.00021 -0.00012 -0.00002 -0.00021 -0.00011 -0.00010 -0.00009 -0.00012 -0.00011 0.00008 0.00007 0.00017 0.00015 2.83135 2.65965 2.37499 2.62332 2.68169 1.92794 2.93205 2.93239 2.92945 2.10417 2.92746 2.09937 2.08976 2.92553 2.09265 2.09900 2.89780 2.90652 2.09282 2.09390 2.08968 2.08872 2.09418 2.91909 2.09806 2.09642 2.08852 2.09141 2.08912 2.74328 2.65388 2.74128 2.71342 2.70811 2.71108 2.69326 2.06269 2.64118 2.07263 2.63537 2.07064 2.06990 2.63641 2.07216 2.70052 2.06991 2.06973 2.02922 2.23692 1.98373 2.06250 1.91561 1.96446 1.88035 1.93314 1.88129 1.88614 1.95805 1.89666 1.92869 1.91273 1.90287 1.86237 1.96078 1.91834 1.90091 1.91060 1.91142 1.85898 1.85848 1.91686 1.87705 1.95583 1.93849 1.91472 1.92588 1.91688 1.93191 1.89933 1.91623 1.87261 1.92251 1.92972 1.91679 1.91607 1.89560 1.88241 2.00002 1.90009 1.89308 1.91110 1.90082 1.85304 1.95165 1.93668 1.93747 1.88046 1.87472 1.87977 2.17730 1.87234 2.23351 2.05595 2.12664 2.10059 2.06414 2.15797 2.06107 2.09369 2.07982 2.10967 2.09847 2.08213 2.10258 2.11890 2.11484 2.04943 2.09480 2.07768 2.11070 2.11464 2.06991 2.09864 2.11738 2.06529 2.10051 2.10032 2.09228 2.09059 2.08887 2.10297 2.09134 2.66107 -1.50088 0.58193 -0.05326 3.09575 3.12138 -0.01248 -0.01041 3.13892 3.10679 -0.03791 -0.04499 3.09349 0.95529 -1.16242 3.08283 3.11685 0.99915 -1.03879 -1.08868 3.07680 1.03886 -0.95710 -3.08905 1.16366 -3.13685 1.01439 -1.01609 1.08628 -1.04567 -3.07615 1.12682 -1.01955 -3.02865 -3.00455 1.13227 -0.87684 -0.94745 -3.09382 1.18026 -0.97420 1.11964 -3.09897 1.13425 -3.05509 -0.99051 -3.11641 -1.02257 1.04201 0.97291 3.09377 -1.11415 3.10925 -1.05308 1.02218 -1.14183 0.97903 3.05429 3.08181 0.97742 -1.06736 0.98558 -1.11881 3.11960 -1.16279 3.01600 0.97122 -3.04580 1.10842 -0.94591 -0.98393 -3.11290 1.11595 1.17780 -0.95117 -3.00550 -1.11400 0.98610 3.07584 1.02643 3.12653 -1.06692 3.04570 -1.13738 0.95236 3.12997 -0.01360 -0.00856 3.13106 -3.13314 0.00879 0.00526 -3.13600 0.00546 -3.13833 -3.13428 0.00512 3.13940 -0.00917 -0.00416 3.13046 0.00097 3.14110 -3.13839 0.00174 -0.00236 3.14061 3.13702 -0.00320 0.00141 3.14058 -3.14052 -0.00135 0.00030 3.13986 -3.13456 0.00500 -0.00452 3.13953 3.13856 -0.00058 -0.00156 -3.14106 3.13863 -0.00087 0.00262 -3.14104 -3.13693 0.00258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000007 0.004567 0.000697 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.952784e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 7 12 12 12 13 38 5 6 10 23 8 24 25 9 26 27 8 9 28 29 30 31 32 11 33 34 35 36 37 14 16 15 17 18 20 19 39 21 40 19 41 42 22 43 22 44 45 1.4981 1.4074 1.2567 1.3882 1.4191 1.0202 1.5516 1.5518 1.5502 1.1135 1.5491 1.1109 1.1059 1.5481 1.1074 1.1107 1.5334 1.5381 1.1075 1.108 1.1058 1.1053 1.1082 1.5447 1.1103 1.1094 1.1052 1.1067 1.1055 1.4517 1.4044 1.4506 1.4359 1.4331 1.4347 1.4252 1.0915 1.3976 1.0968 1.3946 1.0957 1.0953 1.3951 1.0965 1.4291 1.0954 1.0953 -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 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 A85 7 12 12 13 5 5 5 6 6 10 4 4 4 8 8 24 4 4 4 9 9 26 1 1 1 8 8 9 5 5 5 7 7 29 6 6 6 7 7 31 4 4 4 11 11 33 10 10 10 35 35 36 1 1 2 3 3 14 13 13 15 14 14 18 13 13 19 14 14 21 15 15 19 16 16 18 15 15 22 17 17 22 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 13 38 38 6 10 23 10 23 23 8 24 25 24 25 25 9 26 27 26 27 27 8 9 28 9 28 28 7 29 30 29 30 30 7 31 32 31 32 32 11 33 34 33 34 34 35 36 37 36 37 37 2 3 3 14 16 16 15 17 17 18 20 20 19 39 39 21 40 40 19 41 41 18 42 42 22 43 43 22 44 44 21 45 45 116.2687 128.1656 113.6595 118.1726 109.759 112.5559 107.736 110.7598 107.7886 108.0666 112.1906 108.6722 110.5045 109.5906 109.0228 106.7071 112.3446 109.9114 108.913 109.4719 109.5141 106.5133 106.4889 109.8285 107.5513 112.061 111.0599 109.7023 110.3486 109.8324 110.6882 108.8233 109.7887 107.2904 110.1564 110.5636 109.8274 109.781 108.6084 107.8504 114.595 108.8649 108.464 109.4951 108.9127 106.1712 111.8214 110.9662 111.0084 107.7416 107.414 107.7007 124.752 107.2741 127.9724 117.7964 121.848 120.3555 118.2654 123.6444 118.0901 119.9613 119.1659 120.8727 120.234 119.3001 120.4659 121.404 121.1712 117.4238 120.0226 119.0416 120.9358 121.1596 118.5962 120.2441 121.3164 118.332 120.3515 120.3396 119.8811 119.7792 119.6834 120.4932 119.8233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 13 13 38 38 12 12 38 38 6 6 6 10 10 10 23 23 23 5 5 5 10 10 10 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 1 9 9 9 28 28 28 1 1 1 8 8 8 28 28 28 4 4 4 33 33 33 34 34 34 3 3 16 16 3 3 14 14 13 13 17 17 13 13 15 15 14 14 20 20 14 14 18 18 13 13 39 39 14 14 40 40 15 15 41 41 15 15 43 43 17 17 44 1 1 1 1 1 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 4 4 4 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 7 12 12 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 8 9 28 2 3 1 2 1 2 14 16 14 16 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 11 33 34 11 33 34 11 33 34 7 29 30 7 29 30 7 29 30 7 31 32 7 31 32 7 31 32 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 35 36 37 35 36 37 35 36 37 15 17 15 17 19 39 19 39 18 20 18 20 21 40 21 40 19 41 19 41 22 43 22 43 18 42 18 42 22 44 22 44 16 42 16 42 21 45 21 45 20 45 20 152.4138 -86.0442 33.2916 -3.0802 177.3421 178.8061 -0.7537 -0.6188 179.8213 178.0674 -2.0913 -2.5301 177.3112 54.729 -66.6088 176.6245 178.5793 57.2415 -59.5252 -62.3813 176.2809 59.5142 -54.8323 -176.987 66.6747 -179.7253 58.12 -58.2183 62.2452 -59.9096 -176.2479 64.5339 -58.4404 -173.5518 -172.1724 64.8533 -50.2581 -54.3124 -177.2866 67.6019 -55.8116 64.161 -177.5492 64.9976 -175.0299 -56.7401 -178.5487 -58.5762 59.7136 55.7373 177.2537 -63.8459 178.141 -60.3426 58.5579 -65.4257 56.0908 174.9912 176.5697 55.9909 -61.1619 56.4598 -64.119 178.7282 -66.6235 172.7977 55.6449 -174.5105 63.5085 -54.1899 -56.3667 -178.3478 63.9539 67.4796 -54.5014 -172.1998 -63.8914 56.4365 176.1684 58.7428 179.0707 -61.1974 174.4392 -65.2329 54.499 179.3688 -0.7515 -0.475 179.4047 -179.5368 0.4857 0.3005 -179.677 0.2933 -179.8276 -179.5932 0.2858 179.8904 -0.4944 -0.2296 179.3856 0.0638 179.9748 -179.8132 0.0979 -0.1347 179.9432 179.7432 -0.1789 0.07 179.9372 -179.9528 -0.0856 0.0149 179.903 -179.6142 0.274 -0.2523 179.8827 179.8384 -0.0266 -0.0834 -179.9644 179.8372 -0.0438 0.1456 -179.9726 -179.7426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:11,10,22,21,19,20,18,17,16,5,6,8,9,4,15,7,14,13,12,3,2,1/E:(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,19.3,21.1/rA:45OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s4;s10;s1s2s3;s3;s13;s14;s13;s14;s15;s16s18;s15;s17;s20s21;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290157 0.000000 2.231195 2.361874 0.000000 4.203273 5.480386 6.377105 0.000000 3.727832 5.197680 5.952983 1.542728 0.000000 3.786394 4.491223 5.759539 1.543914 2.530028 0.000000 1.484666 2.744865 3.622199 2.941788 2.507537 2.510343 0.000000 2.344085 4.151216 4.526310 2.541309 1.532581 2.970959 1.529418 0.000000 2.434542 3.208090 4.264425 2.540610 2.967035 1.532150 1.528891 2.556022 0.000000 5.706476 6.801077 7.882806 1.541958 2.544999 2.528879 4.365699 3.909129 3.897440 0.000000 6.590344 7.993968 8.794127 2.553018 3.153531 3.890624 5.374943 4.537025 5.082172 1.526538 0.000000 1.379951 1.211920 1.400632 5.287145 4.903839 4.549426 2.439515 3.618029 3.112453 6.737236 7.767569 0.000000 3.614404 2.996044 1.429501 7.709177 7.321145 6.956395 4.920080 5.919968 5.456017 9.192671 10.168343 2.510196 0.000000 4.661172 4.422997 2.459290 8.784246 8.362781 8.150862 6.080246 6.891645 6.629369 10.303961 11.168834 3.785205 1.448420 0.000000 5.978842 5.382020 3.748208 10.090806 9.695017 9.359175 7.348207 8.243369 7.840541 11.594497 12.516057 4.963606 2.457551 1.419892 0.000000 4.294886 2.866723 2.455841 8.155403 7.835321 7.201996 5.352621 6.559180 5.777209 9.558142 10.676677 2.959969 1.381401 2.460912 2.821585 0.000000 4.785186 5.197457 2.894971 8.780603 8.311423 8.367439 6.268861 6.800834 6.869756 10.321820 11.014871 4.290283 2.534596 1.430161 2.451668 3.785440 0.000000 6.405484 5.284548 4.244650 10.422493 10.077745 9.524070 7.630411 8.706347 8.050640 11.870634 12.921538 5.191223 2.815417 2.469422 1.430182 2.428556 3.765922 0.000000 5.704078 4.218396 3.750102 9.556792 9.251116 8.557871 6.768333 7.972740 7.145853 10.946712 12.085510 4.378518 2.425795 2.833480 2.429881 1.419301 4.262885 1.372017 0.000000 7.114210 6.752157 4.920041 11.217277 10.798994 10.574137 8.540809 9.310500 9.045537 12.742588 13.578520 6.227767 3.772107 2.460794 1.432902 4.254487 2.805715 2.488057 3.739137 0.000000 6.108978 6.557558 4.267529 10.020396 9.543084 9.666998 7.593037 8.029709 8.178310 11.561069 12.178675 5.662799 3.781782 2.439302 2.818883 4.899998 1.372685 4.249064 5.080452 2.423711 0.000000 7.168985 7.241408 5.123542 11.187158 10.733621 10.708715 8.645302 9.220046 9.190756 12.728317 13.428890 6.512890 4.274130 2.826633 2.437305 5.092006 2.425808 3.741758 4.866930 1.371533 1.424513 0.000000 4.279971 5.832259 6.365915 1.117376 2.171954 2.171783 3.307619 2.781435 2.781569 2.174783 2.703211 5.451241 7.723679 8.671642 10.009886 8.311151 8.524353 10.461667 9.704578 11.048536 9.693463 10.911054 0.000000 4.148071 5.223543 6.306091 2.185017 1.106782 2.816870 2.808583 2.176064 3.390145 2.768756 3.533190 5.141259 7.598632 8.733858 10.008716 7.958908 8.817013 10.269038 9.350256 11.178054 10.087761 11.213207 3.095123 0.000000 4.503263 6.174187 6.689023 2.182275 1.106658 3.492797 3.468132 2.169623 3.973214 2.782082 2.810983 5.765522 8.088435 9.026181 10.393171 8.708294 8.829790 10.875189 10.123073 11.420439 9.990251 11.244759 2.504200 1.765921 0.000000 4.582396 5.132188 6.387224 2.186004 3.494049 1.106347 3.468845 3.975572 2.167821 2.761744 4.103881 5.239211 7.511111 8.682241 9.845834 7.708865 8.915049 9.977673 9.011886 11.048402 10.187462 11.198729 2.505073 3.825767 4.339740 0.000000 4.204101 4.484508 6.115274 2.187253 2.818828 1.107064 2.812279 3.396595 2.174106 2.754246 4.235105 4.787914 7.230680 8.521511 9.667909 7.304790 8.872838 9.699205 8.630306 10.950561 10.211165 11.188550 3.096016 2.654118 3.825914 1.766150 0.000000 2.105824 2.461407 3.889637 3.497926 2.913307 2.910541 1.110522 2.212880 2.203595 4.716042 5.831416 2.570645 5.025406 6.299491 7.468473 5.222881 6.673354 7.582366 6.599826 8.736809 8.024252 8.974253 4.116959 2.776236 3.909590 3.903825 2.774212 0.000000 2.470603 4.612846 4.493007 2.845435 2.185185 3.417046 2.170113 1.108807 2.863388 4.261537 4.672355 3.849532 5.922439 6.723142 8.121621 6.743975 6.433705 8.737630 8.140316 9.079124 7.581621 8.849884 2.628024 3.097556 2.492787 4.246559 4.103776 3.105556 0.000000 2.635186 4.364746 4.571882 3.506176 2.184794 3.969060 2.175520 1.106231 3.507365 4.723155 5.217423 3.791648 5.915696 6.821711 8.156546 6.585578 6.696564 8.648990 7.964309 9.184879 7.887113 9.070532 3.800465 2.496600 2.522387 5.017869 4.213985 2.492137 1.763912 0.000000 2.770975 2.693380 4.123800 3.505986 3.962741 2.183030 2.172058 3.506397 1.108867 4.706397 6.010199 2.932238 5.103890 6.367470 7.453978 5.195761 6.817990 7.494765 6.497147 8.726487 8.145602 9.023138 3.804604 4.201418 5.013903 2.521984 2.486717 2.470551 3.866128 4.331571 0.000000 2.563237 3.722156 4.209877 2.848346 3.419076 2.183176 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14.143162 13.218809 14.915896 13.587533 14.824070 3.793351 4.347801 3.864116 4.834968 4.911274 6.658611 5.859836 6.288369 6.929066 6.283110 2.542251 2.490276 1.781846 1.786359 0.000000 2.253111 3.211804 1.020205 6.487647 5.966614 5.969862 3.750011 4.468875 4.475663 8.018163 8.888502 2.026002 2.102794 2.606743 4.047910 3.369633 2.508488 4.827417 4.554587 4.999412 3.857094 4.936145 6.429115 6.368246 6.610417 6.625240 6.370935 4.219823 4.339440 4.443745 4.458495 4.345892 8.296933 8.473178 8.772492 8.843693 9.947192 0.000000 4.112738 2.197955 2.699303 7.747498 7.355248 6.691522 4.935755 6.250150 5.452667 9.020269 10.256816 2.706910 2.159629 3.464178 3.940653 1.091518 4.699636 3.441824 2.190940 5.375289 5.923402 6.211142 8.138434 7.237435 8.288850 7.270072 6.531696 4.584926 6.701376 6.237582 4.799365 5.940723 8.898457 9.361015 10.211838 10.547554 11.148160 3.709761 0.000000 4.041535 4.982072 2.614450 8.068202 7.561468 7.647279 5.522377 6.034245 6.143822 9.617220 10.368944 3.867937 2.820863 2.212478 3.484000 4.214154 1.096787 4.700586 4.974574 3.921766 2.137379 3.429154 7.839656 8.068616 8.071847 8.219276 8.151751 6.073279 5.678870 5.944515 6.136590 5.798093 9.996367 10.047639 10.242231 10.189881 11.452603 1.875734 4.924316 0.000000 7.570685 6.392224 5.368584 11.705619 11.264802 10.726727 8.804044 9.924607 9.308887 13.103023 14.247128 6.336433 3.949768 3.484002 2.186075 3.453709 4.659593 1.095738 2.171781 2.714970 4.906724 4.106099 11.877088 11.304753 12.076289 11.215229 10.744891 8.695725 10.088590 9.774454 8.685353 9.464764 13.109334 13.422440 14.171104 14.378971 15.212805 5.905474 4.352701 5.642150 0.000000 6.486385 4.698662 4.638255 10.238361 9.850084 9.133774 7.424594 8.704708 7.883769 11.501135 12.756825 5.094849 3.433466 3.950907 3.446231 2.173817 5.385760 2.164133 1.095348 4.654986 6.195573 5.892674 10.599568 9.711019 10.764699 9.630520 8.951378 7.076851 9.096533 8.617308 7.148722 8.289715 11.355260 11.799099 12.710768 13.038742 13.639234 5.505416 2.503016 6.053691 2.509598 0.000000 8.134071 7.634502 5.909333 12.404362 11.924576 11.610131 9.553534 10.451678 10.091855 13.900950 14.888760 7.180207 4.669161 3.473848 2.180329 4.904315 3.922448 2.703419 4.092136 1.096545 3.441739 2.166759 12.376685 12.157467 12.601609 12.098498 11.835220 9.692455 10.375841 10.268019 9.639775 10.002169 14.073236 14.249353 14.783515 14.857858 15.923891 6.042949 5.978054 5.018299 2.460830 4.798422 0.000000 6.477311 7.325750 4.955210 10.368714 9.864976 10.010157 7.945674 8.338050 8.511621 11.916417 12.569284 6.278288 4.705253 3.460695 3.943884 5.926499 2.163013 5.376941 6.196035 3.431357 1.095352 2.190186 10.027224 10.426665 10.270583 10.518815 10.568983 8.515773 7.862878 8.187444 8.490439 8.051819 12.360700 12.326638 12.426880 12.286561 13.663842 4.318460 6.852456 2.448619 5.983957 7.273822 4.344400 0.000000 8.199033 8.417338 6.234536 12.346867 11.846565 11.786941 9.693731 10.313011 10.245874 13.892995 14.686343 7.621170 5.413827 3.962923 3.460914 6.212326 3.439671 4.659620 5.889454 2.167193 2.190586 1.095258 12.119876 12.273707 12.361245 12.273829 12.212795 10.077484 9.994252 10.123372 10.011091 9.922731 14.232208 14.270890 14.555218 14.490653 15.766856 5.946732 7.287160 4.320213 4.805382 6.815609 2.504992 2.517789 0.000000 0.8482026 0.0902819 0.0841349 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= 248 248 248 248 249 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80731 LenC2= 12545 LenP2D= 39023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.05D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 247 248 248 248 248 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -941.332999684835 -941.344584724185 -0.011585039351 -941.658530661651 -0.313945937466 -941.612455688851 0.046074972800 -941.791807464850 -0.179351775999 -941.810234079481 -0.018426614631 -941.811106682907 -0.000872603427 -941.811256782964 -0.000150100057 -941.811261687813 -0.000004904849 -941.811344673522 -0.000082985709 -941.811348767640 -0.000004094118 -941.811346715155 0.000002052484 -941.811350001555 -0.000003286399 -941.811350090950 -0.000000089395 -941.811350096220 -0.000000005271 -941.811350096264 -0.000000000044 -941.811350096284 -0.000000000020 -941.811350096304 -0.000000000020 -941.811350096 18 9.377737364712e+02 -5.551591739547e+03 1.992353467305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.16846579e-01 8.25404115e-01 -3.89210440e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000324807 0.012649906 0.003364991 -0.004307460 -0.065833946 -0.001886384 0.008380653 -0.007593769 -0.000536387 -0.004362669 -0.006677533 -0.000967059 -0.004101782 0.007377184 0.002023447 -0.001150501 0.000681412 -0.005055283 0.008031170 0.010526572 0.000457454 -0.003528876 0.000416303 0.005422145 0.002698931 -0.009407265 -0.005052545 0.000170206 -0.000708173 -0.004769258 -0.005934968 0.000885124 0.001500570 0.017355786 0.062488654 0.001155216 -0.013205156 0.020705147 0.001416862 -0.013959524 0.000572391 0.000769505 0.015857301 -0.006229648 -0.001104918 -0.002877772 -0.020575472 -0.000676706 -0.015157361 -0.011072211 0.000380310 0.013569516 0.008418397 -0.000425039 -0.009160348 -0.010526652 0.000076353 0.000090344 -0.015972142 -0.000659415 0.010919046 0.012277467 -0.000085837 0.001873501 0.017091017 0.000589960 -0.000554933 -0.002538986 0.001486415 -0.000465238 -0.003145163 -0.000723645 0.000589975 0.000264274 0.000410050 -0.000769605 0.000393831 -0.000837302 -0.001257666 -0.000626194 0.002521263 -0.003541409 0.001472915 -0.002583735 -0.000424486 -0.002794806 -0.002716929 0.000979858 -0.001996025 0.000210496 -0.000643988 0.000843258 0.002157924 -0.001387855 0.002755185 0.003115796 0.001269023 -0.000991387 0.001747220 0.000464642 0.000445987 -0.001108069 0.000412184 0.002063365 0.005642344 0.002095881 0.004241546 -0.004806612 -0.006485578 -0.000691920 -0.000098511 -0.004770965 -0.008929779 -0.000040328 0.001457053 0.004613748 0.000100288 -0.001320310 0.005348098 0.000283394 0.005248232 -0.001784312 -0.000349724 0.001056602 -0.002940826 -0.000166895 0.004273782 -0.001914442 -0.000308881 -0.001624700 0.004444864 0.000260313 0.003874654 0.001974005 -0.000132853 0.065833946 0.009838669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -941.822551893101 -941.822590373972 -0.000038480870 -941.822590450662 -0.000000076690 -941.822590485439 -0.000000034777 -941.822590509740 -0.000000024301 -941.822590513235 -0.000000003495 -941.822590513333 -0.000000000097 -941.822590513391 -0.000000000058 -941.822590513364 0.000000000027 -941.822590513 9 9.369842284552e+02 -5.514648522131e+03 1.974315254267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796689 -18.750758 -14.046044 -10.049179 -9.958061 -9.953982 -9.924811 -9.919489 -9.915931 -9.912277 -9.909962 -9.909161 -9.905122 -9.900838 -9.898742 -9.897786 -9.895829 -9.893737 -9.892723 -9.892595 -9.890544 -9.882087 -1.007038 -0.926975 -0.874132 -0.793264 -0.761196 -0.745753 -0.711801 -0.698621 -0.674760 -0.673165 -0.661251 -0.644924 -0.596126 -0.568739 -0.567589 -0.556480 -0.549212 -0.521279 -0.515901 -0.500309 -0.497972 -0.473886 -0.457565 -0.440969 -0.432441 -0.423813 -0.413111 -0.400994 -0.398589 -0.390244 -0.389110 -0.384854 -0.374731 -0.374253 -0.367497 -0.363243 -0.354526 -0.352559 -0.337739 -0.334245 -0.329398 -0.323837 -0.318170 -0.303455 -0.302802 -0.302092 -0.299717 -0.294644 -0.286958 -0.278208 -0.274562 -0.267099 -0.263361 -0.243010 -0.234249 -0.228403 -0.223908 -0.182322 -0.072068 -0.043050 -0.025196 0.013595 0.045044 0.051676 0.059728 0.082834 0.094411 0.099755 0.104114 0.106909 0.111093 0.113215 0.122848 0.124795 0.129473 0.134312 0.136378 0.141785 0.147014 0.148485 0.152838 0.156435 0.159490 0.160021 0.168047 0.175698 0.179292 0.187252 0.193688 0.195929 0.197461 0.203190 0.208358 0.210538 0.216127 0.220457 0.222672 0.226000 0.229674 0.235630 0.242098 0.243542 0.252405 0.255212 0.268394 0.274748 0.276513 0.281651 0.286202 0.290792 0.300089 0.302693 0.310664 0.312845 0.318053 0.322263 0.328272 0.337641 0.342834 0.345308 0.347069 0.352206 0.356742 0.362409 0.363138 0.369705 0.372106 0.379613 0.383477 0.383960 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8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13237 0.85932 0.94379 0.91519 0.98201 1.15668 1.28309 0.20930 0.36800 0.48583 1.13251 0.85919 0.97256 0.85627 1.28509 1.03208 1.06903 0.42179 0.23075 0.40893 1.15907 0.83119 0.81878 0.73834 0.96045 0.99803 1.18195 0.11553 0.19349 0.47523 1.17435 0.81415 0.72392 0.54693 0.86324 0.88398 0.86058 -0.02268 0.07730 0.03391 1.17429 0.81421 0.72129 0.64105 0.86106 0.91669 0.87948 0.10677 0.22141 0.12546 1.17430 0.81419 0.72099 0.64818 0.85381 0.88936 0.91215 0.07916 0.15976 0.20670 1.17449 0.81401 0.74694 0.55260 0.67393 0.93172 0.92425 -0.05238 0.09513 0.07413 1.17427 0.81417 0.72230 0.64327 0.86475 0.88797 0.91632 0.08172 0.15040 0.20978 1.17427 0.81418 0.72367 0.63091 0.87768 0.92781 0.86387 0.11091 0.21527 0.11050 1.17431 0.81422 0.72293 0.63896 0.85756 0.88250 0.91127 0.07819 0.14306 0.18027 1.17425 0.81436 0.72389 0.68962 0.89843 0.89057 0.91315 0.19489 0.18494 0.22839 1.17449 0.81428 0.79899 0.14573 0.83660 0.84791 0.78698 0.12018 0.08188 0.15381 1.17436 0.81396 0.76216 0.31932 0.81730 0.94295 0.81419 -0.09395 -0.10104 0.20736 1.17430 0.81380 0.74652 0.49935 0.90690 0.91067 0.79903 -0.13307 -0.09433 0.22199 1.17436 0.81383 0.75635 0.44481 0.90867 0.92726 0.76851 -0.31824 -0.11487 0.20561 1.17432 0.81408 0.74858 0.56552 0.95032 0.91252 0.77151 0.10354 0.10215 0.24382 1.17435 0.81403 0.74949 0.53415 0.93122 0.91323 0.77500 0.15531 0.02854 0.26411 1.17435 0.81404 0.75007 0.55333 0.93955 0.90829 0.77415 0.20639 0.09457 0.25655 1.17440 0.81410 0.75341 0.54138 0.91477 0.94418 0.74846 -0.04414 0.13977 0.24725 1.17439 0.81400 0.75354 0.55516 0.92855 0.92807 0.75433 0.14862 0.11949 0.24933 1.17441 0.81412 0.75324 0.53824 0.90986 0.93956 0.75584 -0.00933 0.15440 0.24349 1.17441 0.81415 0.75421 0.52829 0.92357 0.92814 0.75619 0.08716 0.03083 0.24680 0.51508 0.29891 0.51234 0.29268 0.51606 0.26869 0.51441 0.28230 0.51208 0.28828 0.51247 0.25263 0.51166 0.28224 0.51326 0.27350 0.51289 0.25504 0.51157 0.28482 0.51330 0.29014 0.51436 0.28648 0.51267 0.26842 0.51063 0.27951 0.51093 0.27247 0.49231 0.17547 0.50654 0.19276 0.52100 0.28564 0.51573 0.24626 0.51594 0.25690 0.51587 0.24507 0.51615 0.25543 0.51588 0.25423 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.335581 -0.268212 -0.472057 0.044314 -0.461705 -0.458587 0.065174 -0.464963 -0.449069 -0.403268 -0.712482 0.239152 0.343394 0.154830 0.433711 -0.386347 -0.339424 -0.471290 -0.233584 -0.425485 -0.273812 -0.243738 0.186015 0.194973 0.215252 0.203289 0.199639 0.234894 0.206101 0.213246 0.232065 0.203609 0.196561 0.199161 0.218918 0.209862 0.216604 0.332222 0.300700 0.193361 0.238014 0.227157 0.239059 0.228427 0.229897 0.00000 -3.65245699e-01 8.94370393e-01 -9.36556345e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9284 2.2733 -0.2380 2.4670 -110.3744 -126.7842 -135.5740 0.5072 0.3642 -0.5256 13.8698 -2.5400 -11.3298 0.5072 0.3642 -0.5256 126.0547 4.0504 27.7874 59.0900 -4.6276 2.4523 -11.2963 -4.9409 8.3982 -1.3548 -14308.5529 -1389.8173 -437.3038 130.9369 -204.5575 78.9323 -32.0892 -207.6670 -13.6739 -2639.7023 -2744.6533 -349.9904 -27.5683 -74.9877 10.7542 0 -941.8225905 4.463E-9 1.684E-5 10.3118292,-1.8884109,-8.4234183,0.3771084,0.2707937,-0.3907338 C01 [X(C19H23N1O2)] -0.3652457 0.8943704 -0.0936556 @ 0.000068200 0.000011900 0.000000769 -0.000005231 -0.000036112 0.000000798 -0.000022744 -0.000025292 0.000033498 0.000000376 0.000009283 -0.000013349 -0.000001714 -0.000006894 0.000011869 -0.000013617 0.000001557 0.000014463 -0.000114451 -0.000053824 -0.000009169 0.000033914 0.000011642 0.000007101 0.000042171 0.000012635 0.000003554 0.000006181 -0.000004399 0.000011286 -0.000004886 0.000012186 -0.000004000 0.000021373 0.000057706 -0.000024585 0.000007472 0.000004662 -0.000029678 0.000004109 0.000001700 -0.000007756 0.000011291 -0.000003201 0.000007251 0.000018979 -0.000010161 0.000002586 0.000001696 -0.000009626 0.000007902 -0.000012509 -0.000000284 -0.000007855 -0.000007122 0.000008741 -0.000003933 -0.000006346 0.000000173 0.000003365 0.000016316 -0.000002299 0.000008486 -0.000012092 0.000000747 0.000002879 0.000002877 0.000004786 0.000003944 -0.000001308 0.000000784 -0.000003582 -0.000006100 -0.000005740 0.000003158 0.000000664 0.000003765 -0.000002273 -0.000001261 0.000004906 -0.000010260 0.000008583 0.000005134 -0.000007844 -0.000007917 -0.000002249 0.000004237 -0.000003895 -0.000001547 -0.000007208 -0.000004600 0.000008878 -0.000001168 -0.000007852 0.000003131 0.000000723 -0.000004001 0.000002660 -0.000011686 -0.000001140 0.000009950 -0.000004459 0.000001206 0.000000664 -0.000006748 -0.000001284 -0.000010114 0.000004881 0.000007677 0.000001531 0.000007984 0.000004234 0.000007670 0.000007431 -0.000009502 0.000000948 -0.000003339 0.000002661 -0.000001416 0.000004009 -0.000005795 -0.000003325 -0.000002550 0.000002734 0.000001162 -0.000010792 -0.000002760 0.000001924 0.000000142 -0.000004625 -0.000005890 0.000009817 0.000000038 -0.000008450 0.000010099 274.2087999999998 AuxInfo=1/0/N:11,10,22,21,19,20,18,17,16,5,6,8,9,4,15,7,14,13,12,3,2,1/E:(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,19.3,21.1/rA:45OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s4;s10;s1s2s3;s3;s13;s14;s13;s14;s15;s16s18;s15;s17;s20s21;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000268194 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:11,10,22,21,19,20,18,17,16,5,6,8,9,4,15,7,14,13,12,3,2,1/E:(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,19.3,21.1/rA:45OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s4;s10;s1s2s3;s3;s13;s14;s13;s14;s15;s16s18;s15;s17;s20s21;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26691.inp" -scrdir="/scratch/" chk=000268194-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 000268194 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000170 0.000039 0.060823 0.019353 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.666256e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1661.5264563279 266 620 266 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:11,10,22,21,19,20,18,17,16,5,6,8,9,4,15,7,14,13,12,3,2,1/E:(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,19.3,21.1/rA:45OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s4;s10;s1s2s3;s3;s13;s14;s13;s14;s15;s16s18;s15;s17;s20s21;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361511 0.000000 2.251295 2.377705 0.000000 4.336849 5.564393 6.536397 0.000000 3.817797 5.193212 6.048488 1.551551 0.000000 3.851091 4.567208 5.830457 1.551763 2.538337 0.000000 1.498145 2.804846 3.644680 2.988301 2.530489 2.530504 0.000000 2.428990 4.196885 4.634984 2.573470 1.549139 2.975435 1.533447 0.000000 2.484650 3.391327 4.348093 2.575118 2.979150 1.548114 1.538107 2.547349 0.000000 5.834799 6.834431 8.020273 1.550209 2.579859 2.552729 4.419504 3.958880 3.941777 0.000000 6.777587 8.059639 9.020971 2.604344 3.173277 3.954901 5.451125 4.602176 5.174365 1.544719 0.000000 1.407418 1.256749 1.388223 5.406718 4.951108 4.620073 2.468126 3.684961 3.227803 6.829461 7.915818 0.000000 3.639803 3.040995 1.419102 7.869447 7.400909 7.047154 4.958093 6.016840 5.576551 9.323967 10.382114 2.525019 0.000000 4.662048 4.467970 2.458182 8.944011 8.457742 8.216056 6.096031 6.991502 6.698069 10.446417 11.417187 3.790471 1.451696 0.000000 6.022178 5.463634 3.776018 10.288914 9.813957 9.475774 7.410024 8.371916 7.973229 11.768772 12.789962 5.009884 2.491232 1.450626 0.000000 4.374339 2.939056 2.467653 8.340441 7.914133 7.355192 5.447881 6.671069 5.996958 9.696937 10.871983 3.019966 1.404365 2.477951 2.849143 0.000000 4.760807 5.238803 2.909673 8.933572 8.430612 8.392767 6.256065 6.908143 6.863697 10.475804 11.301882 4.285309 2.545389 1.435902 2.475417 3.812885 0.000000 6.477704 5.380709 4.272900 10.632457 10.185950 9.683707 7.726137 8.836660 8.252406 12.042931 13.169359 5.258167 2.854036 2.496889 1.433079 2.456220 3.790921 0.000000 5.784674 4.301412 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2.163718 2.810950 1.108192 4.274496 5.329330 3.583536 5.696793 6.637252 7.961121 6.318750 6.600911 8.402139 7.678970 9.011958 7.827663 8.964185 2.639301 4.069232 4.208057 2.509940 3.102350 3.080693 2.623647 3.812621 1.789069 0.000000 6.053927 6.737275 8.184572 2.179176 2.802292 2.821595 4.567604 4.234243 4.247629 1.110251 2.182546 6.907132 9.428901 10.638751 11.910364 9.663596 10.794727 12.070402 11.036424 13.125119 12.106189 13.221611 3.086905 2.552901 3.158483 3.177729 2.578576 4.518284 4.809413 4.908199 4.923114 4.820305 0.000000 6.344474 7.222125 8.448057 2.173290 3.519996 2.696412 4.971886 4.739936 4.163261 1.109376 2.174344 7.266407 9.712281 10.834593 12.130796 10.047777 10.885420 12.377419 11.419244 13.281766 12.142181 13.295950 2.535231 3.765828 3.862102 2.460239 2.977840 5.231050 4.973895 5.655226 4.819062 4.408894 1.774666 0.000000 6.683676 8.028812 8.929283 2.920703 2.908067 4.370808 5.397537 4.342103 5.435273 2.208355 1.105202 7.847910 10.297257 11.315467 12.693467 10.809753 11.180808 13.091536 12.227514 13.761503 12.372840 13.626702 3.205553 3.143125 2.286745 4.839927 4.581355 5.642574 4.575286 4.787795 6.407861 5.650520 2.538551 3.107623 0.000000 6.859966 8.371688 9.082927 2.851529 3.533759 4.240073 5.665768 4.749081 5.297804 2.198749 1.106744 8.085237 10.471224 11.407140 12.810086 11.077537 11.168525 13.292020 12.497717 13.815998 12.305179 13.598401 2.585864 4.142171 3.113301 4.362240 4.784986 6.164074 4.645419 5.467067 6.264656 5.219531 3.109386 2.559718 1.786566 0.000000 7.807032 8.953015 10.040948 3.555785 4.183776 4.742400 6.437000 5.658738 6.084883 2.198361 1.105523 8.894812 11.383156 12.453466 13.810826 11.811599 12.374426 14.143162 13.218808 14.915896 13.587533 14.824070 3.793351 4.347801 3.864115 4.834968 4.911274 6.658611 5.859835 6.288369 6.929066 6.283109 2.542251 2.490276 1.781846 1.786359 0.000000 2.253111 3.211804 1.020205 6.487647 5.966614 5.969862 3.750011 4.468875 4.475662 8.018163 8.888502 2.026002 2.102794 2.606744 4.047910 3.369633 2.508488 4.827418 4.554588 4.999412 3.857094 4.936145 6.429115 6.368245 6.610417 6.625240 6.370934 4.219823 4.339440 4.443745 4.458496 4.345892 8.296933 8.473178 8.772491 8.843693 9.947191 0.000000 4.112738 2.197955 2.699302 7.747498 7.355247 6.691522 4.935754 6.250150 5.452666 9.020269 10.256815 2.706910 2.159629 3.464178 3.940653 1.091519 4.699636 3.441825 2.190940 5.375289 5.923402 6.211142 8.138433 7.237435 8.288850 7.270071 6.531695 4.584925 6.701376 6.237581 4.799364 5.940723 8.898457 9.361015 10.211837 10.547554 11.148159 3.709761 0.000000 4.041535 4.982071 2.614450 8.068203 7.561467 7.647279 5.522377 6.034246 6.143822 9.617220 10.368944 3.867937 2.820862 2.212478 3.483999 4.214154 1.096786 4.700586 4.974574 3.921766 2.137379 3.429154 7.839656 8.068616 8.071848 8.219275 8.151751 6.073279 5.678870 5.944515 6.136590 5.798093 9.996367 10.047639 10.242231 10.189882 11.452603 1.875734 4.924315 0.000000 7.570685 6.392224 5.368585 11.705620 11.264802 10.726727 8.804044 9.924607 9.308887 13.103024 14.247127 6.336433 3.949769 3.484002 2.186075 3.453709 4.659594 1.095738 2.171781 2.714971 4.906724 4.106099 11.877088 11.304753 12.076289 11.215228 10.744891 8.695725 10.088590 9.774454 8.685353 9.464764 13.109335 13.422440 14.171104 14.378971 15.212804 5.905474 4.352701 5.642149 0.000000 6.486385 4.698663 4.638255 10.238362 9.850084 9.133775 7.424595 8.704708 7.883769 11.501136 12.756825 5.094850 3.433466 3.950906 3.446231 2.173817 5.385760 2.164132 1.095348 4.654986 6.195573 5.892674 10.599568 9.711020 10.764699 9.630520 8.951378 7.076852 9.096534 8.617308 7.148722 8.289716 11.355261 11.799100 12.710768 13.038743 13.639234 5.505416 2.503017 6.053690 2.509597 0.000000 8.134072 7.634502 5.909334 12.404363 11.924575 11.610131 9.553535 10.451679 10.091855 13.900951 14.888760 7.180207 4.669162 3.473848 2.180329 4.904315 3.922449 2.703419 4.092136 1.096545 3.441739 2.166759 12.376685 12.157468 12.601609 12.098498 11.835220 9.692455 10.375842 10.268019 9.639775 10.002169 14.073237 14.249353 14.783515 14.857859 15.923891 6.042949 5.978054 5.018299 2.460830 4.798422 0.000000 6.477310 7.325750 4.955210 10.368714 9.864975 10.010157 7.945674 8.338050 8.511620 11.916417 12.569284 6.278288 4.705253 3.460696 3.943884 5.926500 2.163013 5.376942 6.196036 3.431357 1.095353 2.190187 10.027223 10.426665 10.270583 10.518815 10.568982 8.515773 7.862878 8.187443 8.490439 8.051818 12.360700 12.326638 12.426879 12.286561 13.663842 4.318460 6.852456 2.448619 5.983958 7.273822 4.344401 0.000000 8.199033 8.417338 6.234536 12.346868 11.846565 11.786941 9.693732 10.313012 10.245874 13.892996 14.686343 7.621171 5.413828 3.962924 3.460914 6.212326 3.439671 4.659620 5.889455 2.167193 2.190586 1.095258 12.119877 12.273708 12.361245 12.273829 12.212795 10.077484 9.994252 10.123372 10.011092 9.922732 14.232209 14.270891 14.555218 14.490653 15.766856 5.946732 7.287160 4.320213 4.805383 6.815609 2.504992 2.517790 0.000000 C19H23NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:11,10,22,21,19,20,18,17,16,5,6,8,9,4,15,7,14,13,12,3,2,1/E:(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,19.3,21.1/rA:45OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s4;s10;s1s2s3;s3;s13;s14;s13;s14;s15;s16s18;s15;s17;s20s21;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8482027 0.0902819 0.0841349 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80731 LenC2= 12545 LenP2D= 39023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.05D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 247 248 248 248 248 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -941.357113061697 -941.308579349371 0.048533712325 -941.639137297897 -0.330557948526 -941.572683645288 0.066453652610 -941.779779578700 -0.207095933412 -941.821219152548 -0.041439573848 -941.822192887603 -0.000973735055 -941.822474718077 -0.000281830475 -941.822488277129 -0.000013559051 -941.822493122832 -0.000004845704 -941.822532971914 -0.000039849082 -941.822537460255 -0.000004488341 -941.822536203230 0.000001257025 -941.822537631112 -0.000001427882 -941.822537669798 -0.000000038686 -941.822537670270 -0.000000000472 -941.822537670426 -0.000000000156 -941.822537670442 -0.000000000016 -941.822537670 18 9.369844526282e+02 -5.514648717271e+03 1.974315270644e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234544 IEndB= 234544 NGot= 402653184 MDV= 402506303 LenX= 402506303 LenY= 402435106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652464 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 5.85D+02 1.59D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.89D+02 2.77D+00. 135 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 7.74D-01 8.77D-02. 135 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 2.38D-04 1.74D-03. 80 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 3.92D-08 2.56D-05. 8 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 4.26D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.82D-15 7.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 630 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.438 -10.774 234.003 -6.642 5.080 126.353 507.800 -26.227 511.918 -16.568 24.320 203.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5010.400S Thu Mar 1 17:56:07 2018 -18.79669 -18.75076 -14.04604 -10.04918 -9.95806 -9.95398 -9.92481 -9.91949 -9.91593 -9.91228 -9.90996 -9.90916 -9.90512 -9.90084 -9.89874 -9.89779 -9.89582 -9.89373 -9.89272 -9.89259 -9.89054 -9.88209 -1.00704 -0.92698 -0.87413 -0.79326 -0.76119 -0.74575 -0.71180 -0.69862 -0.67476 -0.67316 -0.66125 -0.64492 -0.59613 -0.56874 -0.56759 -0.55648 -0.54921 -0.52128 -0.51590 -0.50030 -0.49797 -0.47389 -0.45756 -0.44097 -0.43244 -0.42381 -0.41311 -0.40099 -0.39859 -0.39024 -0.38911 -0.38485 -0.37473 -0.37425 -0.36750 -0.36324 -0.35453 -0.35256 -0.33774 -0.33425 -0.32940 -0.32384 -0.31817 -0.30345 -0.30280 -0.30209 -0.29972 -0.29464 -0.28696 -0.27821 -0.27456 -0.26710 -0.26336 -0.24301 -0.23425 -0.22841 -0.22391 -0.18232 -0.07207 -0.04305 -0.02520 0.01359 0.04504 0.05168 0.05973 0.08284 0.09441 0.09976 0.10412 0.10691 0.11110 0.11322 0.12285 0.12480 0.12948 0.13432 0.13638 0.14179 0.14701 0.14849 0.15284 0.15643 0.15949 0.16002 0.16805 0.17570 0.17930 0.18725 0.19369 0.19593 0.19746 0.20319 0.20836 0.21054 0.21612 0.22045 0.22267 0.22599 0.22967 0.23563 0.24210 0.24353 0.25239 0.25521 0.26839 0.27473 0.27651 0.28165 0.28620 0.29080 0.30009 0.30269 0.31066 0.31284 0.31806 0.32227 0.32829 0.33764 0.34283 0.34530 0.34708 0.35221 0.35675 0.36242 0.36314 0.36971 0.37211 0.37961 0.38349 0.38396 0.38883 0.39701 0.40111 0.40568 0.41280 0.41903 0.42359 0.42564 0.43444 0.43852 0.44337 0.45929 0.46905 0.47596 0.48439 0.48586 0.49157 0.49824 0.50294 0.51291 0.52150 0.53482 0.54243 0.56230 0.56959 0.58147 0.58975 0.60066 0.61001 0.62143 0.63105 0.63930 0.64455 0.67679 0.69224 0.71048 0.72388 0.74444 0.75913 0.76759 0.78085 0.79865 0.81613 0.83711 0.85655 0.87376 0.87435 0.89338 0.90138 0.90834 0.93390 0.94581 0.95408 0.96393 0.97062 0.97326 0.98482 1.00090 1.00481 1.02205 1.02854 1.04204 1.05836 1.06047 1.06378 1.08793 1.08877 1.10222 1.12905 1.14063 1.14859 1.17246 1.18010 1.18394 1.19321 1.20190 1.20943 1.21673 1.24192 1.24718 1.29175 1.31807 1.32490 1.35730 1.39239 1.42266 1.44090 1.46158 1.49273 1.50551 1.71101 1.79047 22.26903 22.39170 22.46037 22.47741 22.54708 22.56758 22.57388 22.60642 22.61313 22.62025 22.65862 22.66125 22.66944 22.68507 22.68845 22.70255 22.71769 22.76481 22.78999 31.49870 41.53979 41.55136 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.335558 -0.268190 -0.472080 0.044633 -0.461784 -0.458532 0.065190 -0.464844 -0.449092 -0.403377 -0.712445 0.239129 0.343328 0.154777 0.433694 -0.386255 -0.339403 -0.471302 -0.233544 -0.425480 -0.273783 -0.243722 0.185915 0.194944 0.215229 0.203264 0.199590 0.234875 0.206050 0.213229 0.232049 0.203586 0.196575 0.199167 0.218911 0.209855 0.216597 0.332226 0.300688 0.193368 0.238024 0.227142 0.239055 0.228412 0.229891 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C C C C C C C C C C -0.335558 -0.268190 -0.139854 0.230548 -0.051611 -0.055678 0.300065 -0.045565 -0.013457 -0.007635 -0.067083 0.239129 0.343328 0.154777 0.433694 -0.085567 -0.146035 -0.233279 -0.006402 -0.186425 -0.045370 -0.013831 0.00000 3.75603448e-01 8.87138657e-01 1.17884078e-01 3.29438361e+02 -1.07744162e+01 2.34003089e+02 -6.64179384e+00 5.07994026e+00 1.26353455e+02 -25.6555 -4.1048 -0.0009 0.0004 0.0012 3.8776 10.4558 22.6015 33.7803 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.3409 22.2970 33.7126 54.7707 70.3356 77.7625 93.3163 136.2458 141.7980 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