Gaussian 09 GINC-KIMIK2022 CBGUSER 000042349 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 299.6470999999998 0 1 AuxInfo=1/0/N:13,19,11,9,10,22,20,7,8,18,12,6,16,21,14,17,15,1,4,5,3,2/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,14.3,15.3,16.3,17.3,21.1/rA:45ClOO1NNCCCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s7;s8;s9s10;s5s6;s6;s5;s3s5;s2s15;s2s14;s14;s16;s17;s1s18;s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s18;s19;s19;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30799.inp" -scrdir="/scratch/" chk=000042349.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000042349 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 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 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 18 18 19 19 19 20 20 21 22 21 16 17 15 6 7 8 12 14 15 12 13 23 9 24 25 10 26 27 11 28 29 11 30 31 32 33 34 35 36 37 38 17 18 16 19 39 20 21 40 41 42 43 22 44 22 45 1.722 1.4142 1.366 1.2321 1.4627 1.4696 1.4696 1.4582 1.4232 1.3914 1.5305 1.5282 1.0969 1.5296 1.0979 1.0933 1.5294 1.0917 1.0976 1.5244 1.0976 1.096 1.5246 1.096 1.0977 1.0969 1.0954 1.0914 1.0985 1.0958 1.0944 1.0936 1.3979 1.4038 1.523 1.5276 1.0972 1.3986 1.3976 1.0854 1.0957 1.0952 1.0947 1.3918 1.087 1.3912 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 A88 16 6 6 7 12 12 14 4 4 4 12 12 13 4 4 4 9 9 24 4 4 4 10 10 26 7 7 7 11 11 28 8 8 8 11 11 30 9 9 9 10 10 32 5 5 5 6 6 34 6 6 6 36 36 37 5 5 17 3 3 5 2 2 2 15 15 19 2 2 14 14 14 21 16 16 16 41 41 42 17 17 22 1 1 18 20 20 21 2 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 17 7 8 8 14 15 15 12 13 23 13 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 6 34 35 34 35 35 36 37 38 37 38 38 17 18 18 5 16 16 15 19 39 19 39 39 14 20 20 21 40 40 41 42 43 42 43 43 22 44 44 18 22 22 21 45 45 114.6211 110.4715 110.4651 111.1923 119.7901 119.8267 120.3565 108.9877 108.8488 110.02 112.1563 109.8217 106.9796 111.152 111.1359 112.2196 109.6959 104.5797 107.8052 111.1396 112.8057 111.2695 103.3322 109.8462 108.1248 111.3211 109.6181 109.7974 109.4179 109.6357 106.949 111.3405 109.8155 109.6509 109.6135 109.3778 106.9396 110.4524 109.4952 110.1073 109.4876 110.1043 107.1297 112.2209 105.5291 108.5161 115.7863 109.0364 105.3305 111.9236 112.8549 111.4575 108.8317 107.3981 103.9396 119.2901 122.3243 118.3554 125.006 120.0957 114.7665 117.1995 109.6839 105.618 109.884 106.0067 107.9511 123.1487 115.9147 120.8992 120.7512 121.7677 117.4798 111.3967 110.4796 111.3141 106.8742 107.8477 108.7703 120.1136 120.3793 119.5063 119.9382 119.8727 120.1873 119.6841 119.3283 120.9876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 16 16 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 14 14 14 15 15 15 12 12 15 15 12 12 14 14 4 4 4 13 13 13 23 23 23 4 4 4 12 12 12 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 5 5 18 18 5 5 17 17 3 3 3 5 5 5 2 2 2 15 15 15 39 39 39 2 2 14 14 14 14 40 40 17 17 44 44 1 1 18 18 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 16 16 16 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 15 19 39 14 20 12 13 23 12 13 23 9 24 25 9 24 25 10 26 27 10 26 27 6 34 35 6 34 35 17 18 17 18 3 16 3 16 5 34 35 5 34 35 5 34 35 36 37 38 36 37 38 36 37 38 11 28 29 11 28 29 11 28 29 11 30 31 11 30 31 11 30 31 10 32 33 10 32 33 10 32 33 9 32 33 9 32 33 9 32 33 2 20 2 20 21 40 21 40 2 19 39 2 19 39 41 42 43 41 42 43 41 42 43 22 44 22 44 1 22 1 22 21 45 21 45 20 45 20 45 -38.2675 87.8881 -156.0154 22.0769 -160.1319 179.2884 -58.1028 58.8214 55.8404 178.4492 -64.6267 178.003 -59.5164 61.2842 -58.9711 63.5095 -175.69 -178.0124 -62.4951 59.2282 58.958 174.4753 -63.8014 83.1234 -43.835 -156.3203 -98.7493 134.2923 21.8071 171.8893 -6.0818 -6.228 175.801 -3.8685 171.9404 174.2481 -9.943 179.8343 -58.9303 59.5794 59.236 -179.5287 -61.019 -59.5767 61.6586 -179.8316 -52.1722 71.0054 -172.4715 68.5065 -168.3159 -51.7927 -171.0192 -47.8416 68.6816 55.8151 -65.3829 177.4084 -67.4943 171.3078 54.099 177.1208 55.9228 -61.2859 -55.8033 -177.3939 65.3789 -177.0495 61.36 -55.8673 67.7729 -53.8177 -171.0449 -52.3174 68.3284 -174.1337 68.9974 -170.3568 -52.8189 -174.0047 -53.3589 64.179 52.3226 -68.3278 174.1407 174.0306 53.3802 -64.1514 -69.019 170.3306 52.799 0.4717 -177.2129 178.5235 0.8389 177.9615 -1.6198 -0.0277 -179.609 -151.1808 82.7623 -33.6431 32.7867 -93.2703 150.3244 -64.5491 54.0797 175.0385 65.6629 -175.7083 -54.7495 -179.1603 -60.5316 60.4272 -178.9741 1.353 -1.1294 179.1978 179.0112 -0.5002 -1.3901 179.0986 0.5862 -179.4106 -179.7381 0.2651 -179.2932 0.7035 0.2185 -179.7848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 16653 NPrTT= 83151 LenC2= 14552 LenP2D= 45697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.13D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00396 0.00401 0.00627 0.00655 0.00716 0.00831 0.01027 0.01211 0.01468 0.01652 0.01807 0.02003 0.02042 0.02103 0.02129 0.02148 0.02164 0.02172 0.02200 0.02300 0.02365 0.03072 0.03257 0.04042 0.04260 0.04405 0.04569 0.04934 0.04985 0.05069 0.05109 0.05196 0.05382 0.05538 0.05574 0.05648 0.05751 0.05767 0.05952 0.05960 0.06186 0.06609 0.06869 0.07809 0.07899 0.08015 0.08122 0.08679 0.09198 0.09286 0.09394 0.09893 0.11992 0.12289 0.13848 0.14960 0.15487 0.15852 0.15913 0.15972 0.16006 0.16014 0.16023 0.16037 0.16078 0.16383 0.16522 0.17159 0.18214 0.20140 0.21017 0.22323 0.22709 0.23646 0.24266 0.24788 0.24910 0.24967 0.25181 0.26068 0.27205 0.27829 0.28261 0.29174 0.29471 0.29578 0.29640 0.30360 0.30805 0.31447 0.33047 0.33908 0.33937 0.33951 0.33966 0.33995 0.34049 0.34097 0.34132 0.34148 0.34161 0.34183 0.34213 0.34224 0.34273 0.34334 0.34403 0.34595 0.34648 0.34942 0.35146 0.35178 0.35504 0.35759 0.37333 0.37751 0.37969 0.40650 0.41921 0.42226 0.42869 0.44519 0.45768 0.46016 0.46842 0.48531 0.50158 0.87570 RFO step: Lambda=-3.02588651D-08. 1 2 0.00122289 0.00000055 0.00000029 0.00000014 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 A86 A87 A88 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 3.45067 2.81333 2.65542 2.39061 2.83048 2.81050 2.81426 2.81147 2.70046 2.64952 2.95411 2.91106 2.11741 2.91747 2.12174 2.08142 2.91406 2.08909 2.12244 2.91837 2.09241 2.09236 2.91876 2.09195 2.09189 2.09748 2.09048 2.08463 2.08224 2.08617 2.08484 2.08556 2.69540 2.67739 2.90132 2.91083 2.07986 2.65824 2.65717 2.06163 2.08710 2.08462 2.08640 2.66901 2.06667 2.65777 2.06494 1.99251 2.03223 1.95033 1.92453 2.10861 2.06238 2.10935 1.86010 1.99243 1.91685 1.91798 1.90597 1.86973 1.93347 1.94370 1.90570 1.89829 1.90374 1.87774 1.94846 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2.10863 2.06237 2.10937 1.86010 1.99238 1.91701 1.91782 1.90596 1.86979 1.93347 1.94365 1.90571 1.89830 1.90375 1.87776 1.94838 1.90942 1.92840 1.90359 1.90529 1.86681 1.94071 1.89465 1.90311 1.91255 1.93250 1.87888 1.93076 1.90770 1.89724 1.93373 1.91261 1.88075 1.91495 1.91001 1.93147 1.90874 1.93064 1.86731 2.00073 1.88768 1.86872 1.93452 1.88036 1.88788 1.94389 1.95283 1.90782 1.90780 1.87273 1.87581 2.08150 2.13201 2.06806 2.14901 2.10411 2.02862 1.95672 1.93444 1.81910 1.94724 1.86977 1.93142 2.10847 2.06035 2.11276 2.08348 2.11378 2.08591 1.94574 1.91361 1.91556 1.89480 1.89699 1.89635 2.10237 2.06821 2.11259 2.06294 2.08121 2.13903 2.06051 2.11064 2.11202 -0.81994 1.36858 -2.83633 0.50868 -2.69306 -2.63896 -0.51851 1.58164 1.41124 -2.75149 -0.65134 2.99923 -1.16879 0.90229 -1.03840 1.07676 -3.13534 -2.95164 -0.84300 1.20778 1.04219 -3.13236 -1.08158 1.47193 -0.69598 -2.72678 -1.74958 2.36570 0.33490 2.85669 -0.22298 -0.20283 3.00069 -0.00990 3.07427 3.05175 -0.14727 -2.97071 -0.82786 1.23452 1.14528 -2.99506 -0.93268 -0.90087 1.24198 -2.97883 -0.99900 1.14216 -3.06536 1.08926 -3.05277 -0.97710 -3.12534 -0.98418 1.09149 1.00205 -1.10316 3.13774 -1.13968 3.03830 0.99601 3.10016 0.99495 -1.04734 -0.99364 -3.12746 1.10717 -3.10567 1.04368 -1.00487 1.14344 -0.99039 -3.03895 -0.94097 1.15338 -3.07624 1.15365 -3.03519 -0.98162 -3.05957 -0.96522 1.08835 0.93042 -1.16470 3.06618 3.04894 0.95382 -1.09848 -1.16119 3.02688 0.97458 0.01587 -3.06376 3.09781 0.01818 3.06499 -0.07248 -0.01513 3.13058 -2.54867 1.55303 -0.56329 0.64876 -1.53272 2.63414 -1.11192 0.98678 3.06851 1.08192 -3.10256 -1.02084 -3.12118 -1.02247 1.05925 -3.08849 0.04638 -0.00720 3.12768 -3.13981 0.00135 -0.00227 3.13890 -0.00673 3.14059 -3.14143 0.00589 -3.13229 0.00358 0.00974 -3.13758 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.005580 0.001223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.371515e-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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 18 18 19 19 19 20 20 21 22 21 16 17 15 6 7 8 12 14 15 12 13 23 9 24 25 10 26 27 11 28 29 11 30 31 32 33 34 35 36 37 38 17 18 16 19 39 20 21 40 41 42 43 22 44 22 45 1.826 1.4888 1.4052 1.2651 1.4978 1.4873 1.4892 1.4878 1.429 1.4021 1.5632 1.5405 1.1205 1.5439 1.1228 1.1014 1.5421 1.1055 1.1231 1.5443 1.1073 1.1072 1.5445 1.107 1.107 1.1099 1.1062 1.1031 1.1019 1.104 1.1033 1.1036 1.4263 1.4168 1.5353 1.5403 1.1006 1.4067 1.4061 1.091 1.1044 1.1031 1.1041 1.4124 1.0936 1.4064 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 A88 16 6 6 7 12 12 14 4 4 4 12 12 13 4 4 4 9 9 24 4 4 4 10 10 26 7 7 7 11 11 28 8 8 8 11 11 30 9 9 9 10 10 32 5 5 5 6 6 34 6 6 6 36 36 37 5 5 17 3 3 5 2 2 2 15 15 19 2 2 14 14 14 21 16 16 16 41 41 42 17 17 22 1 1 18 20 20 21 2 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 17 7 8 8 14 15 15 12 13 23 13 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 6 34 35 34 35 35 36 37 38 37 38 38 17 18 18 5 16 16 15 19 39 19 39 39 14 20 20 21 40 40 41 42 43 42 43 43 22 44 44 18 22 22 21 45 45 114.1626 116.438 111.7457 110.2676 120.8147 118.1659 120.8568 106.576 114.1578 109.8276 109.892 109.204 107.1278 110.7799 111.3659 109.1886 108.7642 109.0762 107.5863 111.6385 109.4016 110.4895 109.0652 109.1616 106.9613 111.1916 108.5575 109.0393 109.5793 110.7262 107.6535 110.6244 109.3041 108.7047 110.7955 109.5832 107.7581 109.7164 109.4361 110.666 109.3635 110.6179 106.9891 114.6416 108.1502 107.0707 110.8341 107.7354 108.1717 111.3788 111.8847 109.309 109.3122 107.2999 107.4747 119.2587 122.1573 118.4915 123.1291 120.5638 116.225 112.0996 110.8417 104.2229 111.5727 107.1326 110.6639 120.8009 118.0541 121.0531 119.3742 121.1088 119.5166 111.4839 109.644 109.7507 108.565 108.6892 108.6508 120.4549 118.5029 121.041 118.2009 119.2435 122.5556 118.0616 120.9298 121.0077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 16 16 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 14 14 14 15 15 15 12 12 15 15 12 12 14 14 4 4 4 13 13 13 23 23 23 4 4 4 12 12 12 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 5 5 18 18 5 5 17 17 3 3 3 5 5 5 2 2 2 15 15 15 39 39 39 2 2 14 14 14 14 40 40 17 17 44 44 1 1 18 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 16 16 16 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 15 19 39 14 20 12 13 23 12 13 23 9 24 25 9 24 25 10 26 27 10 26 27 6 34 35 6 34 35 17 18 17 18 3 16 3 16 5 34 35 5 34 35 5 34 35 36 37 38 36 37 38 36 37 38 11 28 29 11 28 29 11 28 29 11 30 31 11 30 31 11 30 31 10 32 33 10 32 33 10 32 33 9 32 33 9 32 33 9 32 33 2 20 2 20 21 40 21 40 2 19 39 2 19 39 41 42 43 41 42 43 41 42 43 22 44 22 44 1 22 1 22 21 45 21 45 20 45 20 -47.0297 78.3648 -162.5555 29.178 -154.2712 -151.1821 -29.6763 90.6442 80.878 -157.6163 -37.2958 171.849 -66.9598 51.7042 -59.4923 61.6989 -179.6371 -169.1303 -48.3145 69.1876 59.7017 -179.4824 -61.9803 84.3758 -39.8296 -156.1883 -100.2185 135.576 19.2174 163.6413 -12.8071 -11.6403 171.9113 -0.5592 176.1574 174.8445 -8.439 -170.2741 -47.5048 70.6621 65.5461 -171.6846 -53.5177 -51.6912 71.078 -170.7551 -57.2851 65.3973 -175.6798 62.3717 -174.9459 -56.0229 -179.1032 -56.4208 62.5022 57.4214 -63.195 179.7878 -65.2936 174.0901 57.0729 177.6332 57.0169 -60.0004 -56.9232 -179.1841 63.4429 -177.9351 59.8041 -57.5689 65.5231 -56.7377 -174.1108 -53.9239 66.0728 -176.2654 66.0884 -173.915 -56.2531 -175.3092 -55.3125 62.3493 53.3114 -66.7296 175.6815 174.6952 54.6542 -62.9347 -66.5287 173.4303 55.8414 0.9113 -175.5354 177.4904 1.0437 175.6031 -4.1594 -0.8715 179.366 -145.9877 89.02 -32.243 37.2056 -87.7868 150.9502 -63.7065 56.5443 175.8158 61.9835 -177.7656 -58.4941 -178.8289 -58.578 60.6934 -176.9531 2.6584 -0.4114 179.2001 -179.8947 0.0818 -0.1284 179.8482 -0.3869 179.9382 -179.9884 0.3367 -179.4669 0.2077 0.5567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.6470999999998 AuxInfo=1/0/N:13,19,11,9,10,22,20,7,8,18,12,6,16,21,14,17,15,1,4,5,3,2/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,14.3,15.3,16.3,17.3,21.1/rA:45ClOO1NNCCCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s7;s8;s9s10;s5s6;s6;s5;s3s5;s2s15;s2s14;s14;s16;s17;s1s18;s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s18;s19;s19;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.867494 0.000000 7.504672 3.582898 0.000000 6.186978 6.533779 4.661148 0.000000 5.179950 2.842837 2.328317 3.743267 0.000000 5.508804 5.161899 3.669074 1.462668 2.481322 0.000000 6.751305 7.534463 5.746250 1.469616 4.888290 2.408890 0.000000 5.599773 6.919223 5.451754 1.469640 4.162558 2.408815 2.425107 0.000000 7.784399 8.934356 6.906715 2.474198 6.193598 3.773125 1.529578 2.900744 0.000000 6.775350 8.404552 6.655486 2.473923 5.619175 3.772840 2.900305 1.529445 2.504481 0.000000 7.383458 9.282977 7.508971 2.922637 6.511020 4.291448 2.521728 2.522025 1.524431 1.524571 0.000000 5.371153 4.293947 2.836091 2.436950 1.458199 1.530540 3.754846 2.806362 4.910227 4.204964 5.149493 0.000000 6.645292 5.262366 3.348555 2.432952 2.989617 1.528241 2.825916 3.751124 4.216481 4.905231 5.157338 2.538175 0.000000 4.016352 2.430753 3.595986 4.538551 1.423189 3.262517 5.556772 4.693582 6.903190 6.205958 7.067370 2.492775 3.940720 0.000000 6.428267 2.507724 1.232118 4.611858 1.391404 3.381231 5.701316 5.258985 6.995100 6.627423 7.491788 2.465898 3.313922 2.441926 0.000000 6.646310 1.414232 2.391580 5.943948 2.455825 4.589350 6.911864 6.577193 8.296772 8.010739 8.823345 3.816487 4.375403 2.762285 1.523015 0.000000 4.504319 1.366021 4.035108 5.887335 2.434399 4.547822 6.858601 6.090546 8.248180 7.599899 8.458560 3.763059 4.962395 1.397917 2.813415 2.340034 0.000000 2.705677 3.682924 4.799130 4.408512 2.476400 3.365481 5.307498 4.234287 6.566965 5.704983 6.512151 2.902265 4.394473 1.403769 3.737186 4.152506 2.405980 0.000000 7.077078 2.406031 3.145152 6.215253 3.280246 4.807657 6.900080 7.072734 8.359850 8.507409 9.086897 4.506136 4.203821 3.511303 2.497148 1.527603 3.117483 4.741672 0.000000 3.991819 2.343539 5.431921 6.887716 3.723782 5.597629 7.772759 6.925716 9.151482 8.419538 9.246353 4.919769 6.115760 2.432788 4.211869 3.586695 1.398641 2.783147 4.152170 0.000000 1.721995 4.145793 6.020606 5.672257 3.750581 4.682943 6.439066 5.366113 7.665838 6.758770 7.504419 4.297076 5.657302 2.435183 4.876613 4.961000 2.782453 1.397594 5.471149 2.406250 0.000000 2.699434 3.629630 6.285493 6.796930 4.237215 5.653030 7.590155 6.620286 8.893864 8.053821 8.824784 5.135510 6.409380 2.814894 5.068574 4.737861 2.417958 2.417410 5.229199 1.391777 1.391161 0.000000 4.655833 5.116477 4.382523 2.107396 2.738283 1.096901 2.649770 2.697010 4.083020 4.114580 4.487923 2.164328 2.125510 3.026142 3.823784 4.776750 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2.262195 4.613907 4.079510 4.622078 4.556804 6.119207 5.623608 5.241713 6.199956 4.376724 3.744732 1.800403 0.000000 6.767684 4.755427 2.852587 3.483330 2.720054 2.171489 3.959897 4.620942 5.435676 5.955277 6.298620 2.733997 1.103632 3.676716 2.781421 3.722576 4.595955 4.316830 3.497396 5.801684 5.573296 6.237301 2.489673 4.140371 3.573007 4.748284 4.785159 5.623758 5.997038 6.788493 6.157928 6.497671 7.317782 3.783503 2.963188 1.778011 1.779441 0.000000 7.788551 2.057403 2.572712 6.866055 3.338718 5.569164 7.884906 7.659005 9.127743 8.931396 9.791802 4.586356 5.321885 3.796287 2.136380 1.100617 3.292564 5.211050 2.186442 4.456822 5.989949 5.714571 5.835309 8.318745 7.574579 7.158694 8.083542 8.959496 9.910698 9.592551 8.756838 10.216879 10.698199 5.247195 4.522491 5.381614 6.235460 4.468006 0.000000 2.883054 4.643106 5.025779 3.497599 2.755981 2.814598 4.772135 3.072609 5.796559 4.455789 5.591627 2.648842 4.114403 2.189697 4.141604 4.895364 3.444711 1.090966 5.327841 3.918761 2.163082 3.442348 2.186735 4.815692 5.356843 2.357088 3.042637 6.129189 6.732787 4.642578 4.817555 5.668877 6.551472 2.295306 3.732695 4.900272 4.647296 4.165760 5.877521 0.000000 6.297716 2.801508 3.719324 6.027601 3.120514 4.530150 6.837294 6.699243 8.314450 8.199969 8.881897 4.338620 4.183708 3.071532 2.830730 2.199678 2.916242 4.051205 1.104448 3.821762 4.721544 4.660174 4.261711 6.851295 6.652756 6.395983 6.693153 8.530151 8.973087 8.781921 8.420134 8.975833 9.937475 5.107848 4.840346 4.821461 4.696366 3.145437 3.110773 4.642775 0.000000 7.585624 2.716477 4.218169 7.565706 4.255931 6.083757 8.409749 8.290345 9.853756 9.751248 10.486611 5.617680 5.644727 4.216846 3.494482 2.175319 3.518626 5.387369 1.103132 4.275308 5.882794 5.443973 5.956392 8.521610 8.124178 7.900965 8.384765 9.951745 10.521738 10.348772 9.852422 10.660517 11.512161 6.360681 5.913235 6.061931 6.232797 4.569047 2.512448 6.137696 1.792346 0.000000 7.917541 3.445039 3.087942 6.481421 3.722477 5.049197 7.140896 7.452470 8.579303 8.852422 9.403984 4.787117 4.275168 4.237689 2.776308 2.177393 4.112069 5.427716 1.104076 5.222419 6.288950 6.236601 5.143709 7.318598 6.693713 7.252003 7.620158 8.637343 9.160780 9.591966 8.928915 9.627146 10.410112 5.733322 4.893855 4.539348 4.845522 3.198794 2.528070 5.905309 1.794509 1.793008 0.000000 4.983251 2.604911 6.090693 8.001880 4.616307 6.785157 9.273642 7.985779 10.486957 9.329328 10.519217 5.927590 7.323060 3.444399 4.874571 4.000631 2.154767 3.921448 4.417959 1.093633 3.420942 2.187193 6.346672 9.368785 9.481294 7.160519 8.030453 10.627456 11.402225 9.503936 9.434071 10.658832 11.462012 5.939647 6.613947 7.956144 8.035078 6.597989 4.586698 5.012189 4.247260 4.266134 5.517333 0.000000 2.935797 4.593921 7.446593 7.805143 5.377304 6.853452 9.056489 7.345697 10.131843 8.582567 9.818677 6.279589 7.749388 3.951000 6.199713 5.814285 3.441250 3.454397 6.119058 2.185256 2.180709 1.092717 6.144570 8.976891 9.535321 6.495031 7.161500 10.443337 11.049590 8.483435 8.873902 9.785121 10.720678 5.985638 7.212414 8.561660 8.292238 7.275516 6.634843 4.337879 5.548581 6.211291 7.161958 2.537960 0.000000 0.3183488 0.1729699 0.1197671 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= 264 264 264 264 264 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 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= 16653 NPrTT= 83151 LenC2= 14465 LenP2D= 45198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.69D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 264 264 264 264 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1379.82432524678 -1379.79290953842 0.031415708361 -1380.10557575605 -0.312666217628 -1380.20293108027 -0.097355324227 -1380.29205602380 -0.089124943529 -1380.29414445387 -0.002088430068 -1380.29463694893 -0.000492495063 -1380.29476428840 -0.000127339470 -1380.29477470692 -0.000010418521 -1380.29500764404 -0.000232937115 -1380.29500806162 -0.000000417579 -1380.29500794840 0.000000113221 -1380.29500855869 -0.000000610288 -1380.29500861755 -0.000000058860 -1380.29500861966 -0.000000002112 -1380.29500862001 -0.000000000356 -1380.29500862001 0.000000000002 -1380.29500862003 -0.000000000024 -1380.29500862 18 1.375952050170e+03 -7.281508817749e+03 2.502525076661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.69323276e-01 4.36361802e-01 6.50672747e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 8 7 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 0.020301496 0.040769704 0.005010255 -0.021037373 0.005814530 -0.013602880 0.023194406 -0.033406295 -0.013182989 0.001236857 -0.002093167 -0.006166346 -0.006042174 -0.000884439 -0.000329551 0.002500523 -0.013176156 0.002023799 0.019764934 -0.008000628 -0.003355869 0.019495713 -0.001856350 -0.013091305 0.003496759 0.003388461 -0.000529298 0.005057008 0.003267861 0.001930466 0.005084495 0.001371914 -0.001188305 -0.006286864 -0.008459973 -0.009074256 -0.011381352 -0.007122106 0.005027029 0.012151340 -0.003637419 0.000119096 -0.019613599 0.031640031 0.009273394 0.002409116 -0.039662118 0.004597286 -0.016159297 0.019300895 0.004610142 0.009367625 0.004839779 -0.000231241 0.002478787 -0.000889501 0.009291780 -0.002769010 0.000883774 0.000740519 -0.010983729 -0.031899061 -0.004580474 -0.011511480 0.010591876 0.001997053 -0.005910651 0.014055011 0.007028041 -0.004062214 0.011918493 0.008490947 -0.007964116 -0.004528381 0.000933060 -0.009602142 -0.003888814 -0.001389060 -0.004455669 0.013356021 0.007234588 -0.000385942 -0.005796956 -0.002879156 0.002826801 -0.000359198 0.007174306 -0.000987506 0.006011696 -0.004735222 -0.000652786 -0.005739085 -0.002801816 -0.001008975 0.007118922 0.004023833 0.007278698 0.001322807 -0.001725916 0.005086706 0.007960079 0.000978143 0.000615378 -0.005739122 0.000832442 0.002913568 -0.002308790 -0.003813873 0.004368387 0.002319576 0.003383603 -0.007981370 -0.000958539 -0.001562623 -0.000976641 -0.002814993 -0.003315032 0.005007059 -0.001841247 -0.000279070 0.003833916 0.005298306 0.003212765 -0.005664015 -0.001582472 -0.000405602 0.002207807 -0.005318923 -0.000442057 -0.003622757 -0.004244338 -0.000254430 -0.001617716 0.004978336 0.001023823 0.040769704 0.010053822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1380.32080270453 -1380.32083193151 -0.000029226981 -1380.32083160189 0.000000329618 -1380.32083205283 -0.000000450942 -1380.32083211968 -0.000000066847 -1380.32083212672 -0.000000007035 -1380.32083212775 -0.000000001038 -1380.32083212786 -0.000000000105 -1380.32083212778 0.000000000073 -1380.32083213 9 1.374443504669e+03 -7.210716201045e+03 2.468174363041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706865 -18.806436 -18.754419 -14.065116 -13.991647 -10.016483 -9.981954 -9.980783 -9.974955 -9.973205 -9.940135 -9.938164 -9.931183 -9.927082 -9.925284 -9.920873 -9.916812 -9.907608 -9.892211 -9.891635 -9.890518 -9.888258 -9.185863 -7.011657 -6.997806 -6.997616 -0.992397 -0.964040 -0.887271 -0.843442 -0.815225 -0.768663 -0.735624 -0.721694 -0.704727 -0.691963 -0.681650 -0.667064 -0.643693 -0.600464 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10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74383 1.22402 0.97462 1.01026 1.08717 0.93041 1.79933 1.78578 1.80245 0.22760 0.22866 0.22793 0.87950 0.70703 0.91312 0.89892 0.64214 0.98145 1.13237 0.85930 0.94704 0.91846 1.19133 0.95871 1.26913 0.38559 0.15547 0.43370 1.13253 0.85915 0.97337 0.86766 1.24081 1.10703 1.02603 0.37558 0.27906 0.37519 1.15939 0.83087 0.82566 0.78382 0.89280 0.98920 1.12586 0.06108 0.12766 0.29905 1.15920 0.83098 0.81960 0.73710 0.97214 0.96302 1.14562 0.12378 0.01772 0.42287 1.17441 0.81408 0.73328 0.54715 0.79500 0.91086 0.86603 0.01231 0.08976 0.03435 1.17434 0.81422 0.73137 0.63484 0.82710 0.93692 0.86410 0.03941 0.19684 0.15381 1.17434 0.81416 0.73144 0.63391 0.91411 0.79618 0.91597 0.12525 0.07818 0.18155 1.17429 0.81422 0.72337 0.62704 0.87451 0.87730 0.90752 0.10373 0.12113 0.16968 1.17429 0.81422 0.72360 0.62610 0.85008 0.91972 0.89064 0.05179 0.18455 0.16410 1.17430 0.81428 0.72414 0.61353 0.88827 0.86918 0.89728 0.16377 0.09566 0.16213 1.17434 0.81408 0.73420 0.66716 0.73239 0.98924 0.90929 0.05688 0.28787 0.13225 1.17421 0.81427 0.72249 0.72321 0.92761 0.88611 0.90539 0.23889 0.16490 0.20548 1.17431 0.81406 0.75999 0.29658 0.89229 0.86314 0.84375 -0.09884 -0.07960 0.21456 1.17451 0.81405 0.78955 0.25832 0.90009 0.84000 0.75086 0.07077 0.08788 0.15986 1.17446 0.81391 0.74561 0.61055 0.84177 0.80778 0.89894 0.09386 0.09911 0.09472 1.17437 0.81394 0.76880 0.30279 0.90274 0.81562 0.84043 0.03086 -0.03976 0.20036 1.17429 0.81398 0.74661 0.53112 0.94920 0.89008 0.80647 0.14834 -0.07202 0.24606 1.17422 0.81433 0.72723 0.68571 0.93717 0.93547 0.84610 0.23575 0.21924 0.10965 1.17434 0.81410 0.75085 0.55149 0.94439 0.90209 0.78321 0.16668 0.01136 0.24500 1.17446 0.81393 0.74105 0.71071 0.91588 0.78289 0.84201 -0.01257 -0.05123 0.25173 1.17436 0.81412 0.75154 0.52849 0.90261 0.93595 0.78313 0.00391 0.11525 0.23309 0.51682 0.27716 0.51113 0.32126 0.51995 0.24667 0.52082 0.27964 0.50970 0.30979 0.51173 0.28306 0.51373 0.29294 0.51361 0.29207 0.51200 0.28076 0.51299 0.29689 0.51549 0.26733 0.51573 0.23810 0.50564 0.21170 0.50846 0.25676 0.51289 0.25700 0.51180 0.25756 0.51235 0.22655 0.51265 0.21054 0.50853 0.26130 0.50780 0.24546 0.50586 0.24802 0.50990 0.23025 0.51094 0.22879 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 Cl O O N 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 -0.064212 -0.251091 -0.236403 -0.095396 -0.192031 0.022776 -0.372941 -0.365089 -0.392778 -0.399084 -0.402543 -0.497698 -0.762554 0.319761 0.154098 -0.180703 0.189845 -0.234138 -0.684876 -0.343497 -0.168844 -0.242458 0.206014 0.167610 0.233381 0.199540 0.180508 0.205202 0.193328 0.194318 0.207249 0.190121 0.217177 0.246163 0.282655 0.234784 0.230116 0.230639 0.261102 0.276816 0.230166 0.246735 0.246111 0.259845 0.260274 0.00000 1.84360427e-01 2.38481167e-01 7.85850176e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4686 0.6062 1.9974 2.1393 -125.7689 -152.6639 -139.7273 2.1673 -2.0910 -6.3103 13.6178 -13.2772 -0.3406 2.1673 -2.0910 -6.3103 -30.6004 -68.6563 -5.3247 -17.9601 -14.6760 14.0922 0.7686 -32.2089 11.1350 6.1630 -7262.3709 -3912.1863 -603.0751 -45.7790 -75.3231 63.9964 107.6190 -54.6671 155.5760 -1733.3405 -1374.2705 -720.1070 2.6490 -25.2483 30.3691 0 -1380.3208321 5.521E-9 1.144E-5 10.1245097,-9.8712826,-0.2532272,1.6113469,-1.5545829,-4.6915249 C01 [X(C17H23Cl1N2O2)] 0.1843604 0.2384812 0.7858502 @ 0.000011001 0.000020308 -0.000006319 -0.000017126 0.000027847 0.000022485 0.000003285 -0.000007052 0.000003871 -0.000036877 -0.000035360 -0.000005415 0.000023211 -0.000011870 -0.000000641 0.000012478 0.000029506 0.000000988 0.000020619 -0.000002667 0.000028058 -0.000002142 0.000041901 -0.000001908 -0.000001704 0.000010575 -0.000004498 0.000017005 -0.000018159 -0.000002181 -0.000009818 0.000003338 0.000000503 -0.000007037 0.000002887 0.000024403 0.000002050 0.000009006 -0.000006778 -0.000025286 0.000016602 0.000003254 0.000016713 0.000010460 0.000001039 0.000001290 -0.000025721 0.000000589 0.000006895 -0.000026241 -0.000014817 0.000003949 -0.000010226 -0.000007125 -0.000002719 -0.000001955 -0.000006307 -0.000005370 0.000011757 -0.000009002 0.000000038 -0.000009971 -0.000004053 -0.000008677 0.000003546 -0.000009072 -0.000002332 -0.000001536 -0.000003066 -0.000006408 0.000000986 -0.000008884 -0.000004454 -0.000002274 0.000005235 -0.000018291 -0.000003052 0.000002577 -0.000004042 -0.000006279 -0.000004488 -0.000001957 -0.000006865 0.000006544 0.000007967 0.000004003 0.000007357 -0.000001565 0.000003933 -0.000001254 -0.000000138 -0.000003552 -0.000004373 0.000001297 0.000005034 0.000000687 0.000006263 -0.000002564 -0.000005826 0.000010961 -0.000000833 -0.000018486 0.000008799 -0.000017097 -0.000001158 0.000009155 -0.000005478 0.000003033 0.000001988 0.000001614 0.000008436 -0.000014099 -0.000000868 0.000005335 0.000006903 -0.000007994 0.000002614 0.000003649 -0.000001076 -0.000003242 0.000000502 0.000006703 0.000006629 -0.000004861 0.000003937 0.000000228 0.000001762 0.000002904 0.000008853 -0.000000939 -0.000006917 -0.000005116 -0.000001941 -0.000001238 -0.000008710 299.6470999999998 AuxInfo=1/0/N:13,19,11,9,10,22,20,7,8,18,12,6,16,21,14,17,15,1,4,5,3,2/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,14.3,15.3,16.3,17.3,21.1/rA:45ClOO1NNCCCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s7;s8;s9s10;s5s6;s6;s5;s3s5;s2s15;s2s14;s14;s16;s17;s1s18;s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s18;s19;s19;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000042349 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H23ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.6470999999998 0 1 AuxInfo=1/0/N:13,19,11,9,10,22,20,7,8,18,12,6,16,21,14,17,15,1,4,5,3,2/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,14.3,15.3,16.3,17.3,21.1/rA:45ClOO1NNCCCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s7;s8;s9s10;s5s6;s6;s5;s3s5;s2s15;s2s14;s14;s16;s17;s1s18;s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s18;s19;s19;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29719.inp" -scrdir="/scratch/" chk=000042349-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000042349 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 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 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| 0.000266 0.000059 0.088001 0.025573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.437416e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1987.7775296068 274 632 274 86 86 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 0 299.6470999999998 AuxInfo=1/0/N:13,19,11,9,10,22,20,7,8,18,12,6,16,21,14,17,15,1,4,5,3,2/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,14.3,15.3,16.3,17.3,21.1/rA:45ClOO1NNCCCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s7;s8;s9s10;s5s6;s6;s5;s3s5;s2s15;s2s14;s14;s16;s17;s1s18;s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s18;s19;s19;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.016933 0.000000 7.614351 3.616714 0.000000 6.131225 6.643850 4.752604 0.000000 5.268972 2.844663 2.346253 3.812213 0.000000 5.624586 5.330986 3.680360 1.497826 2.568380 0.000000 7.253029 7.851770 5.645672 1.487251 5.053213 2.537523 0.000000 5.258720 7.063762 5.806623 1.489241 4.373277 2.472681 2.442180 0.000000 8.105618 9.100804 6.781876 2.494920 6.259007 3.874912 1.543856 2.914564 0.000000 6.317713 8.410610 6.927430 2.507875 5.710879 3.838443 2.933246 1.542056 2.525865 0.000000 7.495260 9.461431 7.610090 2.960790 6.665882 4.408135 2.547981 2.538001 1.544334 1.544540 0.000000 5.485799 4.304431 2.807093 2.454221 1.487765 1.563246 3.782288 3.119111 4.854082 4.347365 5.267534 0.000000 6.841370 5.552713 3.329606 2.550506 3.104322 1.540465 2.878016 3.829746 4.341731 5.050474 5.269543 2.540767 0.000000 4.107685 2.462036 3.633801 4.578818 1.429024 3.380730 5.872098 4.744375 7.072282 6.139305 7.228139 2.536484 4.127694 0.000000 6.534403 2.508668 1.265057 4.732188 1.402067 3.466620 5.799737 5.550976 7.028579 6.823358 7.657177 2.479612 3.425799 2.462348 0.000000 6.803525 1.488752 2.435740 6.118300 2.495085 4.748452 7.163252 6.834388 8.465608 8.184032 9.052856 3.868561 4.605347 2.823966 1.535314 0.000000 4.613079 1.405189 4.108775 5.983360 2.463533 4.729384 7.251351 6.161965 8.478182 7.538201 8.652731 3.817651 5.257187 1.426343 2.856363 2.429722 0.000000 2.781760 3.738000 4.834009 4.374919 2.490922 3.442002 5.670174 4.117340 6.770372 5.492129 6.649321 2.959196 4.527820 1.416811 3.764163 4.220914 2.443322 0.000000 7.097487 2.494157 3.274115 6.491823 3.301486 5.016124 7.326770 7.275790 8.762255 8.721383 9.423944 4.589556 4.560644 3.488024 2.543407 1.540344 3.129533 4.695040 0.000000 4.103908 2.410925 5.514451 6.966242 3.758582 5.789866 8.247258 6.904354 9.440833 8.254265 9.439363 4.981516 6.438779 2.466401 4.262838 3.685910 1.406678 2.828185 4.157785 0.000000 1.826013 4.190977 6.058162 5.650062 3.760523 4.794697 6.904681 5.173064 7.952412 6.453299 7.658601 4.352231 5.853402 2.436988 4.898467 5.024582 2.787140 1.406116 5.410258 2.416973 0.000000 2.796710 3.712539 6.373724 6.840981 4.284870 5.834903 8.112210 6.496703 9.222528 7.789852 9.009435 5.215833 6.711553 2.858327 5.132285 4.847415 2.446952 2.466492 5.222732 1.412377 1.406431 0.000000 4.782082 5.268107 4.351679 2.153483 2.772651 1.120485 3.060706 2.570555 4.419237 4.088443 4.701826 2.202620 2.155269 3.114140 3.848323 4.879284 4.449976 2.859227 4.962122 5.319545 4.082512 5.186667 0.000000 7.045497 8.147010 6.260128 2.165473 5.452508 2.892103 1.122777 2.734693 2.181584 3.350509 2.826951 4.346996 3.158387 6.085413 6.268821 7.505562 7.446014 5.735042 7.477723 8.334600 6.857087 8.091723 3.022871 0.000000 7.987600 7.817606 5.237458 2.121772 5.093613 2.735444 1.101440 3.396207 2.169833 3.929373 3.494853 3.924745 2.484553 6.093900 5.585116 6.943115 7.398001 6.131276 7.035465 8.508223 7.436472 8.542217 3.439587 1.794742 0.000000 4.525879 6.378523 5.534218 2.129264 3.849286 2.628335 3.401174 1.105498 3.918820 2.171116 3.491276 2.735260 4.148300 4.042545 5.126285 6.338318 5.416874 3.347332 6.936087 6.086152 4.357244 5.654978 2.647144 3.739756 4.231272 0.000000 4.862078 7.346513 6.399187 2.156448 4.789777 2.818292 2.724452 1.123149 3.333619 2.185491 2.823151 3.748079 4.061751 4.945763 6.017213 7.166336 6.332258 4.122433 7.411327 6.939580 5.018025 6.388656 2.486418 2.534469 3.727094 1.791097 0.000000 8.574215 9.078815 6.516169 2.755753 6.252377 4.114048 2.167391 3.329625 1.107252 2.812315 2.181063 4.798474 4.548106 7.197012 6.906644 8.405894 8.570536 7.039691 8.850962 9.609680 8.281512 9.496432 4.865232 3.089970 2.467042 4.152757 4.023840 0.000000 8.984848 9.979123 7.532679 3.443510 7.155960 4.694288 2.173641 3.912550 1.107229 3.496562 2.195728 5.800802 4.900244 7.993082 7.846979 9.258363 9.387424 7.704746 9.433909 10.361513 8.875648 10.146874 5.187389 2.480276 2.493981 4.961456 4.142334 1.787610 0.000000 6.013280 8.867931 7.754130 3.455104 6.310759 4.636177 3.926756 2.175331 3.496462 1.107010 2.196626 5.056111 5.951580 6.522965 7.523399 8.805445 7.877908 5.678820 9.361606 8.428416 6.437145 7.798311 4.688283 4.153518 4.969059 2.496812 2.486855 3.838782 4.354912 0.000000 6.820968 8.358659 6.682281 2.775201 5.682961 4.085286 3.354672 2.167533 2.816090 1.106980 2.181091 4.266380 5.266715 6.241475 6.694837 8.115502 7.600510 5.761047 8.815732 8.392262 6.782893 8.044244 4.558361 4.044912 4.169347 2.472922 3.093771 2.650202 3.839303 1.788405 0.000000 7.315409 9.772703 8.145140 3.398370 7.034413 4.686001 2.838144 2.831236 2.181216 2.180456 1.109941 5.739101 5.508080 7.458869 8.086627 9.399003 8.875507 6.750294 9.624819 9.569331 7.654794 9.035158 4.743461 2.659817 3.834814 3.830599 2.658216 3.094419 2.499938 2.495871 3.093371 0.000000 8.338769 10.401179 8.460827 3.953019 7.608605 5.433476 3.511564 3.503113 2.194215 2.193784 1.106235 6.174158 6.270898 8.190627 8.574339 10.004234 9.607728 7.605292 10.443314 10.385168 8.581201 9.934439 5.781055 3.842737 4.338497 4.337318 3.842383 2.505327 2.561627 2.565807 2.502132 1.781363 0.000000 4.959574 4.662917 3.695039 2.608139 2.110179 2.210727 4.082432 2.750702 4.912806 3.846726 5.021265 1.103136 3.502270 2.683343 3.270080 4.541276 3.980128 2.729145 5.399595 4.952100 4.013512 4.982159 2.622361 4.654829 4.463757 2.044729 3.484367 4.837500 5.954060 4.394872 3.696527 5.531825 5.854219 0.000000 6.544833 4.683940 2.327713 2.752413 2.095236 2.169627 3.905724 3.679670 4.835446 4.657540 5.458412 1.101871 2.695010 3.383677 2.508859 4.033245 4.490140 4.000193 4.873078 5.752750 5.372274 6.139569 3.091064 4.676942 3.830061 3.425185 4.471991 4.551811 5.748804 5.487019 4.360715 6.085205 6.267077 1.785829 0.000000 7.723333 5.942005 3.066245 2.817520 3.517484 2.198087 3.004623 4.260841 4.260335 5.259058 5.392063 2.817912 1.103951 4.758261 3.560767 4.858469 5.836611 5.301915 4.974210 7.113692 6.676723 7.495237 3.093636 3.572400 2.320972 4.604614 4.704982 4.225240 4.778633 6.259178 5.281597 5.803429 6.286185 3.786575 2.515434 0.000000 7.191705 6.425008 4.362873 2.885896 4.080832 2.203895 2.704595 4.083166 4.207561 5.236724 5.183194 3.517831 1.103251 4.933644 4.438384 5.485788 6.057075 5.151808 5.199113 7.142501 6.390289 7.305366 2.487587 2.650772 2.262195 4.613908 4.079510 4.622078 4.556804 6.119208 5.623608 5.241713 6.199956 4.376724 3.744733 1.800402 0.000000 6.767683 4.755427 2.852588 3.483330 2.720054 2.171489 3.959897 4.620941 5.435676 5.955277 6.298620 2.733997 1.103632 3.676716 2.781421 3.722576 4.595955 4.316830 3.497396 5.801684 5.573296 6.237301 2.489673 4.140371 3.573007 4.748285 4.785159 5.623758 5.997038 6.788493 6.157928 6.497671 7.317782 3.783503 2.963188 1.778011 1.779441 0.000000 7.788551 2.057403 2.572713 6.866055 3.338718 5.569164 7.884906 7.659004 9.127743 8.931396 9.791802 4.586356 5.321884 3.796287 2.136380 1.100617 3.292564 5.211049 2.186442 4.456822 5.989949 5.714571 5.835309 8.318745 7.574579 7.158695 8.083541 8.959496 9.910698 9.592551 8.756838 10.216880 10.698199 5.247195 4.522491 5.381614 6.235459 4.468006 0.000000 2.883054 4.643106 5.025779 3.497599 2.755981 2.814599 4.772135 3.072609 5.796559 4.455789 5.591627 2.648842 4.114403 2.189697 4.141604 4.895364 3.444711 1.090966 5.327842 3.918761 2.163082 3.442347 2.186736 4.815692 5.356843 2.357088 3.042638 6.129189 6.732787 4.642577 4.817555 5.668877 6.551471 2.295306 3.732695 4.900272 4.647297 4.165760 5.877521 0.000000 6.297716 2.801508 3.719325 6.027601 3.120514 4.530150 6.837294 6.699243 8.314449 8.199969 8.881896 4.338620 4.183708 3.071531 2.830730 2.199678 2.916241 4.051204 1.104448 3.821762 4.721545 4.660174 4.261711 6.851295 6.652756 6.395983 6.693153 8.530151 8.973087 8.781921 8.420134 8.975834 9.937475 5.107848 4.840346 4.821461 4.696366 3.145437 3.110773 4.642775 0.000000 7.585623 2.716477 4.218169 7.565705 4.255930 6.083757 8.409749 8.290344 9.853756 9.751248 10.486610 5.617680 5.644727 4.216845 3.494483 2.175320 3.518626 5.387369 1.103132 4.275308 5.882795 5.443973 5.956392 8.521610 8.124178 7.900965 8.384764 9.951745 10.521738 10.348772 9.852422 10.660517 11.512161 6.360681 5.913235 6.061931 6.232797 4.569047 2.512448 6.137696 1.792345 0.000000 7.917541 3.445038 3.087943 6.481421 3.722476 5.049197 7.140896 7.452469 8.579302 8.852422 9.403983 4.787116 4.275168 4.237688 2.776308 2.177393 4.112068 5.427715 1.104076 5.222419 6.288949 6.236600 5.143708 7.318598 6.693713 7.252003 7.620157 8.637343 9.160779 9.591966 8.928915 9.627146 10.410112 5.733322 4.893855 4.539347 4.845521 3.198794 2.528069 5.905308 1.794508 1.793008 0.000000 4.983251 2.604911 6.090693 8.001880 4.616307 6.785158 9.273642 7.985779 10.486957 9.329328 10.519217 5.927590 7.323061 3.444399 4.874572 4.000632 2.154768 3.921448 4.417960 1.093633 3.420942 2.187193 6.346672 9.368786 9.481294 7.160519 8.030453 10.627457 11.402225 9.503936 9.434071 10.658833 11.462013 5.939647 6.613947 7.956144 8.035079 6.597990 4.586698 5.012189 4.247260 4.266134 5.517333 0.000000 2.935797 4.593921 7.446594 7.805144 5.377303 6.853453 9.056490 7.345697 10.131842 8.582567 9.818677 6.279589 7.749388 3.951000 6.199714 5.814286 3.441251 3.454397 6.119058 2.185256 2.180709 1.092718 6.144571 8.976892 9.535321 6.495031 7.161500 10.443337 11.049591 8.483435 8.873902 9.785122 10.720678 5.985639 7.212414 8.561660 8.292238 7.275516 6.634844 4.337879 5.548581 6.211291 7.161958 2.537960 0.000000 C17H23ClN2O2 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 0 299.6470999999998 AuxInfo=1/0/N:13,19,11,9,10,22,20,7,8,18,12,6,16,21,14,17,15,1,4,5,3,2/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,14.3,15.3,16.3,17.3,21.1/rA:45ClOO1NNCCCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s7;s8;s9s10;s5s6;s6;s5;s3s5;s2s15;s2s14;s14;s16;s17;s1s18;s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s18;s19;s19;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3183488 0.1729700 0.1197671 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= 16653 NPrTT= 83151 LenC2= 14465 LenP2D= 45198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.69D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 263 264 264 264 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1379.87805442924 -1379.78246682258 0.095587606658 -1380.11516825622 -0.332701433636 -1380.22121319880 -0.106044942584 -1380.31677977579 -0.095566576985 -1380.31988435596 -0.003104580167 -1380.32064963006 -0.000765274104 -1380.32081644180 -0.000166811738 -1380.32083005099 -0.000013609190 -1380.32078392495 0.000046126034 -1380.32078330242 0.000000622539 -1380.32078436490 -0.000001062484 -1380.32078456593 -0.000000201029 -1380.32078466888 -0.000000102949 -1380.32078467179 -0.000000002914 -1380.32078467238 -0.000000000583 -1380.32078467234 0.000000000036 -1380.32078467238 -0.000000000035 -1380.32078467 18 1.374443740528e+03 -7.210716891079e+03 2.468174836271e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720368110. IVT= 248160 IEndB= 248160 NGot= 4160749568 MDV= 3450779759 LenX= 3450779759 LenY= 3450704242 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= 37675 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= 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= 4160748840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133189. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 5.20D+02 9.31D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.31D+02 2.18D+00. 135 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 7.33D-01 1.26D-01. 135 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 4.02D-04 1.26D-03. 80 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 5.52D-08 2.46D-05. 8 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 5.93D-12 3.02D-07. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.46D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.85D-15 Solved reduced A of dimension 630 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.946 2.122 259.046 -0.740 5.148 135.633 392.914 -6.676 503.116 2.941 40.640 230.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3713.600S 2017-05-15T01:34:09.000+02:00 -100.70685 -18.80644 -18.75441 -14.06512 -13.99164 -10.01648 -9.98195 -9.98078 -9.97495 -9.97320 -9.94013 -9.93816 -9.93118 -9.92708 -9.92528 -9.92087 -9.91681 -9.90761 -9.89221 -9.89163 -9.89051 -9.88826 -9.18585 -7.01165 -6.99780 -6.99761 -0.99239 -0.96404 -0.88727 -0.84344 -0.81522 -0.76866 -0.73562 -0.72169 -0.70472 -0.69196 -0.68165 -0.66706 -0.64369 -0.60046 -0.59685 -0.58514 -0.56545 -0.55853 -0.52872 -0.51302 -0.49558 -0.49153 -0.47163 -0.45467 -0.44162 -0.43571 -0.42937 -0.42389 -0.41309 -0.40769 -0.40331 -0.39472 -0.38275 -0.38118 -0.37386 -0.37317 -0.36806 -0.36675 -0.35918 -0.35391 -0.34950 -0.34479 -0.34230 -0.33314 -0.32479 -0.32398 -0.31545 -0.30813 -0.30106 -0.30014 -0.28373 -0.28147 -0.27393 -0.27294 -0.26948 -0.26471 -0.22793 -0.21694 -0.19626 -0.16746 -0.07008 -0.05149 -0.02668 -0.02143 0.03691 0.06885 0.07021 0.07686 0.08501 0.08728 0.09428 0.09954 0.10547 0.10615 0.10795 0.11476 0.12112 0.12676 0.12762 0.13499 0.13757 0.13905 0.14591 0.15001 0.15401 0.15726 0.15995 0.16431 0.17015 0.17332 0.17512 0.17876 0.18592 0.19362 0.19609 0.20029 0.20488 0.20700 0.21170 0.22076 0.22260 0.22572 0.23613 0.23870 0.24456 0.25073 0.25480 0.25893 0.27100 0.27630 0.27951 0.29080 0.29366 0.29693 0.30659 0.31444 0.32004 0.32844 0.33097 0.33953 0.34361 0.34685 0.35086 0.35420 0.36249 0.36813 0.36969 0.37204 0.37904 0.38582 0.38717 0.39105 0.39427 0.40770 0.41021 0.41321 0.42310 0.42884 0.43676 0.44053 0.44780 0.46124 0.46678 0.47439 0.48301 0.48890 0.49084 0.49800 0.51416 0.51576 0.53038 0.53243 0.54199 0.56236 0.57716 0.60175 0.60613 0.61061 0.61812 0.62973 0.64649 0.65319 0.68455 0.69150 0.71636 0.73942 0.75353 0.77452 0.78016 0.79364 0.83088 0.83585 0.85305 0.86576 0.87753 0.88774 0.90047 0.90751 0.91746 0.93623 0.94176 0.95011 0.95828 0.96864 0.99056 0.99223 1.00831 1.01469 1.03376 1.04656 1.05255 1.06669 1.07517 1.08649 1.08987 1.10132 1.10717 1.11521 1.12978 1.14434 1.15259 1.16076 1.16702 1.17080 1.18312 1.19669 1.19908 1.22131 1.24989 1.25305 1.26149 1.31285 1.33680 1.37188 1.38752 1.39671 1.44639 1.48722 1.56624 1.62337 1.73612 1.77430 5.87190 5.90495 5.90980 8.82127 22.25713 22.41669 22.47165 22.51402 22.53602 22.56956 22.58081 22.58858 22.60240 22.61385 22.63784 22.64770 22.65680 22.67306 22.67632 22.68614 22.77517 31.52536 31.55993 41.55300 41.56641 217.72472 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 Cl O O N 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 -0.064252 -0.251189 -0.236397 -0.095320 -0.192039 0.022898 -0.373079 -0.365127 -0.392627 -0.399088 -0.402447 -0.497539 -0.762711 0.319521 0.154069 -0.180762 0.190218 -0.234106 -0.684826 -0.343652 -0.168746 -0.242510 0.205968 0.167615 0.233428 0.199549 0.180490 0.205137 0.193304 0.194317 0.207239 0.190075 0.217147 0.246097 0.282621 0.234815 0.230152 0.230684 0.261118 0.276831 0.230157 0.246725 0.246116 0.259844 0.260283 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 Cl O O N N C C C C C C C C C C C C C C C C C -0.064252 -0.251189 -0.236397 -0.095320 -0.192039 0.228866 0.027964 0.014912 0.005814 0.002468 0.004775 0.031179 -0.067059 0.319521 0.154069 0.080356 0.190218 0.042725 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