Gaussian 09 GINC-KIMIK2028 CBGUSER 000274912 EM64L-G09RevD.01 9-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 280.19349999999986 0 1 AuxInfo=1/0/N:22,21,9,13,14,8,11,10,18,17,16,12,7,20,19,6,15,4,5,1,3,2/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,20.1/rA:44O1OONNCCCCCCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s7;s6;s5s8;s4;s7;s9;s11;s1s5s13;s12s14;s12;s16;s2s17;s3s18s19;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24479.inp" -scrdir="/scratch/" chk=000274912.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274912 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 16 17 17 18 18 19 21 21 21 22 22 22 15 19 21 20 22 6 7 11 6 10 15 9 23 8 12 24 10 25 26 13 27 28 29 30 14 31 32 16 17 15 33 34 16 35 36 18 19 37 20 38 20 39 40 41 42 43 44 1.2122 1.3914 1.4552 1.387 1.4549 1.51 1.5006 1.4923 1.4923 1.4793 1.4156 1.5601 1.1221 1.5412 1.5234 1.1296 1.5323 1.1062 1.1109 1.5353 1.106 1.1019 1.1153 1.1135 1.5386 1.1106 1.1141 1.4091 1.4007 1.5187 1.1063 1.1054 1.5033 1.111 1.1103 1.4032 1.3971 1.0918 1.3975 1.0894 1.4121 1.0932 1.0957 1.0951 1.0933 1.0963 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 19 20 6 6 7 6 6 10 4 4 4 5 5 9 4 4 4 8 8 12 7 7 7 10 10 25 6 6 6 13 13 27 5 5 5 8 8 29 4 4 4 14 14 31 7 7 16 9 9 9 15 15 33 11 11 11 16 16 35 1 1 5 12 12 14 12 12 19 16 16 20 2 2 17 3 3 18 2 2 2 39 39 40 3 3 3 42 42 43 2 3 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 7 11 11 10 15 15 5 9 23 9 23 23 8 12 24 12 24 24 10 25 26 25 26 26 13 27 28 27 28 28 8 29 30 29 30 30 14 31 32 31 32 32 16 17 17 15 33 34 33 34 34 16 35 36 35 36 36 5 13 13 14 18 18 19 37 37 20 38 38 17 20 20 18 19 19 39 40 41 40 41 41 42 43 44 43 44 44 113.4692 114.4845 114.5815 111.4466 109.3862 118.1079 112.404 121.5152 112.4671 109.4136 111.7257 104.2947 107.2413 111.4671 109.2807 113.4556 105.519 113.8957 107.6126 106.5327 111.2835 110.5176 108.7654 110.5676 109.696 105.8481 106.9378 111.1575 110.2629 110.3421 111.3504 106.8403 110.0226 108.9377 108.148 111.178 110.9294 107.5299 114.1804 109.0627 107.1252 110.1788 109.9907 105.9387 120.2892 120.1591 119.5003 106.313 112.1039 112.4412 109.6833 110.2306 106.1004 113.3356 110.1583 109.1522 108.7871 109.9168 105.172 123.8018 127.6091 108.4399 121.9087 120.1665 117.9241 120.4468 121.1064 118.4468 120.1403 121.1466 118.7131 117.0318 122.8248 119.9982 116.3914 123.7084 119.7369 109.3314 110.5772 102.2159 111.3068 111.3231 111.7212 108.888 111.0569 102.1678 111.2275 111.4147 111.7213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 21 21 19 19 19 22 22 20 20 20 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 10 10 10 15 15 15 6 6 6 15 15 15 6 6 10 10 4 4 4 5 5 5 23 23 23 4 4 4 12 12 12 24 24 24 4 4 8 8 24 24 7 7 7 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 7 7 17 17 7 7 16 16 9 9 33 33 34 34 11 11 35 35 36 36 12 12 14 14 12 12 37 37 16 16 38 38 2 2 17 17 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 20 20 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 17 20 39 40 41 18 19 42 43 44 5 9 23 5 9 23 8 12 24 8 12 24 14 31 32 14 31 32 4 9 23 4 9 23 8 29 30 8 29 30 1 13 1 13 13 27 28 13 27 28 13 27 28 10 25 26 10 25 26 10 25 26 16 17 16 17 16 17 5 29 30 5 29 30 5 29 30 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 14 18 14 18 19 37 19 37 1 5 1 5 1 5 12 18 12 18 12 18 20 38 20 38 2 20 2 20 3 19 3 19 3 18 3 18 -115.4799 68.9075 67.1633 -55.7259 -174.7873 -124.1288 60.5387 70.5647 -52.2406 -171.496 -45.6559 -161.0623 75.0112 -170.5366 74.057 -49.8695 53.8798 -74.4056 169.3363 179.839 51.5535 -64.7045 67.9823 -55.7437 -169.9796 -59.754 176.52 62.2841 43.2545 161.7146 -79.9584 -106.1964 12.2637 130.5907 -48.1312 -170.2411 73.1708 98.4184 -23.6915 -140.2796 170.7473 -13.3975 22.4762 -161.6686 114.2887 -6.21 -124.5053 -6.2375 -126.7362 114.9685 -121.6331 117.8682 -0.4271 -58.4222 178.324 62.5322 69.6177 -53.6361 -169.4279 -172.5297 64.2166 -51.5753 -24.7614 157.8599 -150.6293 31.992 90.8985 -86.4801 54.8634 175.6353 -64.7601 178.0886 -61.1395 58.4651 -65.5439 55.2281 174.8326 -1.105 -120.9498 119.6055 119.9128 0.0681 -119.3767 -121.6194 118.5359 -0.9088 38.4017 -83.739 161.2605 161.5249 39.3842 -75.6163 -82.0505 155.8088 40.8082 3.3698 -176.9417 -179.2343 0.4542 177.5541 -2.3935 0.1548 -179.7929 -175.7508 8.5973 -54.345 130.003 62.1249 -113.527 -9.6742 170.6306 113.2269 -66.4682 -132.1096 48.1953 -0.2086 179.7225 179.4921 -0.5768 -176.7463 -1.0032 3.2028 178.9459 -176.1669 -0.6381 3.9003 179.4292 -8.0843 176.7311 176.4285 1.2439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13740 LenP2D= 43832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.58D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00362 0.00409 0.00561 0.00705 0.00865 0.00935 0.01111 0.01182 0.01222 0.01567 0.01734 0.01952 0.01981 0.02033 0.02082 0.02103 0.02106 0.02187 0.02424 0.02956 0.03090 0.03390 0.03633 0.03731 0.03978 0.04139 0.04575 0.04713 0.04875 0.05019 0.05307 0.05458 0.05524 0.05693 0.05974 0.06027 0.06514 0.07037 0.07199 0.07810 0.08164 0.08321 0.08433 0.08533 0.08861 0.08927 0.09411 0.09501 0.10043 0.10111 0.10601 0.10670 0.10809 0.11398 0.12071 0.14336 0.15104 0.15962 0.15989 0.16001 0.16023 0.16032 0.16067 0.16203 0.17079 0.18398 0.19561 0.20491 0.22985 0.23309 0.23627 0.24171 0.24434 0.24692 0.24993 0.25181 0.25580 0.26119 0.26770 0.27847 0.28148 0.28199 0.28236 0.29032 0.30024 0.30412 0.30839 0.31076 0.31400 0.31916 0.32086 0.32162 0.32215 0.32438 0.32484 0.32515 0.32571 0.32634 0.32984 0.33043 0.33114 0.33250 0.33482 0.33548 0.34058 0.34171 0.34238 0.34287 0.34424 0.34443 0.34660 0.34904 0.36063 0.37710 0.38498 0.40169 0.40923 0.41907 0.44590 0.45345 0.45732 0.46420 0.47618 0.49913 0.87178 RFO step: Lambda=-1.69588692D-08. 1 2 0.00050143 0.00000021 0.00000034 0.00000032 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 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 2.38814 2.67600 2.80101 2.67425 2.80138 2.82143 2.83694 2.81153 2.77631 2.76683 2.62253 2.94362 2.11505 2.92819 2.92508 2.09916 2.91351 2.08566 2.08721 2.93104 2.08618 2.08321 2.08552 2.09745 2.93477 2.08740 2.09103 2.69718 2.67671 2.90545 2.08227 2.09018 2.88665 2.09633 2.09227 2.67511 2.66233 2.06815 2.66007 2.07164 2.69073 2.09118 2.08811 2.07991 2.09114 2.08789 2.07989 1.99840 1.99996 1.97929 1.96473 1.91430 2.09084 2.00820 2.18361 1.92498 1.95789 1.93876 1.80405 1.89151 1.94120 1.90097 1.96509 1.83459 2.02144 1.86336 1.86577 1.95055 1.93405 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1.91432 2.09087 2.00823 2.18355 1.92492 1.95788 1.93880 1.80410 1.89155 1.94115 1.90095 1.96507 1.83451 2.02149 1.86337 1.86582 1.95059 1.93409 1.87497 1.92428 1.89976 1.87770 1.83495 1.87613 1.95881 1.92321 1.96908 1.89908 1.89585 1.87608 1.92116 1.95487 1.92847 1.88677 1.97608 1.90960 1.86284 1.92644 1.91520 1.86971 2.08976 2.12172 2.07008 1.83091 1.98360 1.96450 1.92086 1.88939 1.87285 1.96277 1.91724 1.91125 1.90231 1.91984 1.84684 2.18746 2.22442 1.87092 2.12553 2.08190 2.07572 2.12724 2.11989 2.03601 2.12588 2.10258 2.05462 2.06405 2.13481 2.08351 2.06842 2.13713 2.07694 1.92047 1.93765 1.84035 1.91612 1.91780 1.93031 1.91942 1.93793 1.83979 1.91610 1.91822 1.93121 -2.05554 1.12962 1.11922 -1.00559 -3.09673 -2.07244 1.10999 1.13213 -0.99215 -3.08418 -0.89967 -2.90048 1.19797 -3.08596 1.19642 -0.98832 0.99098 -1.27601 2.98240 -3.07911 0.93708 -1.08769 1.11650 -1.04016 -3.05764 -1.10474 3.02179 1.00431 0.86508 2.96123 -1.26077 -2.30996 -0.21381 1.84737 -0.86725 -2.98580 1.24630 2.31138 0.19283 -1.85826 -3.12370 -0.00990 -0.01759 3.09621 2.41418 0.36522 -1.72231 0.34072 -1.70824 2.48742 -1.68556 2.54866 0.46113 -0.98982 3.13960 1.09295 1.24584 -0.90793 -2.95457 -2.96233 1.16708 -0.87957 -0.44532 2.75841 -2.64893 0.55481 1.56060 -1.51885 0.89984 2.96935 -1.20920 3.05915 -1.15453 0.95011 -1.16822 0.90128 3.00592 -0.35201 -2.45103 1.69851 1.66469 -0.43433 -2.56797 -2.49210 1.69206 -0.44158 0.72148 -1.40046 2.86156 2.86886 0.74692 -1.27425 -1.35767 2.80358 0.78241 0.08429 -3.06640 -3.11761 0.01488 3.08376 -0.06807 0.00363 3.13499 -2.93847 0.23169 -0.79829 2.37186 1.24363 -1.86940 -0.21076 2.93991 1.91967 -1.21286 -2.34599 0.80467 -0.00272 3.12291 3.13003 -0.02752 -3.13346 -0.03412 0.01790 3.11724 -3.12986 -0.02767 0.02727 3.12946 -0.03960 -3.14016 -3.13716 0.04547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.002090 0.000501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.874418e-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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 16 17 17 18 18 19 21 21 21 22 22 22 15 19 21 20 22 6 7 11 6 10 15 9 23 8 12 24 10 25 26 13 27 28 29 30 14 31 32 16 17 15 33 34 16 35 36 18 19 37 20 38 20 39 40 41 42 43 44 1.2637 1.4161 1.4822 1.4152 1.4824 1.493 1.5012 1.4878 1.4692 1.4641 1.3878 1.5577 1.1192 1.5495 1.5479 1.1108 1.5418 1.1037 1.1045 1.551 1.104 1.1024 1.1036 1.1099 1.553 1.1046 1.1065 1.4273 1.4165 1.5375 1.1019 1.1061 1.5276 1.1093 1.1072 1.4156 1.4088 1.0944 1.4076 1.0963 1.4239 1.1066 1.105 1.1006 1.1066 1.1049 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 19 20 6 6 7 6 6 10 4 4 4 5 5 9 4 4 4 8 8 12 7 7 7 10 10 25 6 6 6 13 13 27 5 5 5 8 8 29 4 4 4 14 14 31 7 7 16 9 9 9 15 15 33 11 11 11 16 16 35 1 1 5 12 12 14 12 12 19 16 16 20 2 2 17 3 3 18 2 2 2 39 39 40 3 3 3 42 42 43 2 3 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 7 11 11 10 15 15 5 9 23 9 23 23 8 12 24 12 24 24 10 25 26 25 26 26 13 27 28 27 28 28 8 29 30 29 30 30 14 31 32 31 32 32 16 17 17 15 33 34 33 34 34 16 35 36 35 36 36 5 13 13 14 18 18 19 37 37 20 38 38 17 20 20 18 19 19 39 40 41 40 41 41 42 43 44 43 44 44 114.5 114.5893 113.4052 112.5707 109.6815 119.7962 115.0614 125.1114 110.2934 112.1789 111.083 103.3645 108.3753 111.2225 108.9176 112.5912 105.1142 115.8202 106.7626 106.9009 111.7585 110.8128 107.4308 110.253 108.8494 107.5854 105.1317 107.4928 112.2342 110.1899 112.822 108.8108 108.6235 107.492 110.074 112.0053 110.4913 108.1061 113.2161 109.412 106.7355 110.3781 109.7345 107.1268 119.7359 121.563 118.6076 104.8987 113.6553 112.5537 110.0634 108.2504 107.3085 112.4538 109.8465 109.5106 108.997 110.0002 105.8162 125.3319 127.4519 107.1942 121.7822 119.2836 118.9321 121.8814 121.4607 116.6554 121.8034 120.4683 117.7223 118.2618 122.3157 119.3763 118.5144 122.4441 119.0006 110.0339 111.0161 105.4434 109.7898 109.8822 110.5988 109.9756 111.0343 105.4114 109.7857 109.906 110.6503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 21 21 19 19 19 22 22 20 20 20 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 10 10 10 15 15 15 6 6 6 15 15 15 6 6 10 10 4 4 4 5 5 5 23 23 23 4 4 4 12 12 12 24 24 24 4 4 8 8 24 24 7 7 7 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 7 7 17 17 7 7 16 16 9 9 33 33 34 34 11 11 35 35 36 36 12 12 14 14 12 12 37 37 16 16 38 38 2 2 17 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 21 21 21 20 20 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 17 20 39 40 41 18 19 42 43 44 5 9 23 5 9 23 8 12 24 8 12 24 14 31 32 14 31 32 4 9 23 4 9 23 8 29 30 8 29 30 1 13 1 13 13 27 28 13 27 28 13 27 28 10 25 26 10 25 26 10 25 26 16 17 16 17 16 17 5 29 30 5 29 30 5 29 30 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 14 18 14 18 19 37 19 37 1 5 1 5 1 5 12 18 12 18 12 18 20 38 20 38 2 20 2 20 3 19 3 19 3 18 3 -117.8123 64.6787 64.1532 -57.5923 -177.4037 -118.7046 63.6452 64.8476 -56.8653 -176.729 -51.5353 -166.173 68.6485 -176.7993 68.563 -56.6155 56.7717 -73.1157 170.8736 -176.4293 53.6834 -62.3273 63.9568 -59.6083 -175.2034 -63.3114 173.1234 57.5284 49.5576 169.6594 -72.243 -132.364 -12.2622 105.8354 -49.6929 -171.0767 71.4015 132.4351 11.0513 -106.4705 -178.9778 -0.5769 -1.0163 177.3845 138.3539 20.961 -98.6474 19.5498 -97.8431 142.5484 -96.5443 146.0628 26.4544 -56.7166 179.885 62.6191 71.3773 -52.0211 -169.287 -169.7391 66.8625 -50.4034 -25.5029 158.0622 -151.7607 31.8044 89.4317 -87.0032 51.5663 170.1404 -69.2711 175.2808 -66.1451 54.4434 -66.9278 51.6462 172.2347 -20.2022 -140.4739 97.2751 95.3421 -24.9296 -147.1806 -142.8227 96.9056 -25.3454 41.3659 -80.21 163.9854 164.3987 42.8229 -72.9818 -77.7611 160.663 44.8583 4.8338 -175.6871 -178.6262 0.8529 176.6781 -3.9077 0.2042 179.6184 -168.3419 13.3015 -45.7137 135.9297 71.2837 -107.0729 -12.0999 168.4193 109.9588 -69.5221 -134.4432 46.076 -0.1543 178.9344 179.3396 -1.5716 -179.5336 -1.9494 1.0254 178.6097 -179.318 -1.5852 1.5693 179.302 -2.2773 -179.9165 -179.7595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19349999999986 AuxInfo=1/0/N:22,21,9,13,14,8,11,10,18,17,16,12,7,20,19,6,15,4,5,1,3,2/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,20.1/rA:44O1OONNCCCCCCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s7;s6;s5s8;s4;s7;s9;s11;s1s5s13;s12s14;s12;s16;s2s17;s3s18s19;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.277677 0.000000 9.393132 2.940727 0.000000 4.414433 6.150397 6.456657 0.000000 2.319989 6.470990 7.210945 2.495842 0.000000 3.567908 6.514397 6.718178 1.509960 1.492318 0.000000 4.798138 4.909595 5.719479 1.500644 2.906469 2.533197 0.000000 3.836978 5.106562 6.526305 2.480825 2.467531 2.933248 1.541180 0.000000 3.626303 8.066652 8.084997 2.505982 2.410534 1.560116 3.855257 4.197552 0.000000 2.907815 5.392123 6.658825 2.941090 1.479332 2.548649 2.537260 1.532324 3.789778 0.000000 5.789175 6.475368 6.174206 1.492346 3.808597 2.480907 2.442488 3.803713 3.098061 4.313944 0.000000 5.809490 3.672321 4.196721 2.528320 3.675167 3.207428 1.523360 2.568638 4.679338 3.156197 2.874108 0.000000 2.454132 8.757398 9.150097 3.493214 2.381268 2.487340 4.589932 4.415149 1.535331 3.773676 4.439812 5.590639 0.000000 6.612026 5.694635 4.853436 2.544672 4.382227 3.101613 2.973252 4.390828 3.980758 4.713654 1.538585 2.546509 5.385975 0.000000 1.212152 7.816156 8.623202 3.388917 1.415577 2.416849 4.018676 3.401031 2.444109 2.526176 4.681033 5.008486 1.518725 5.502270 0.000000 6.611949 4.191539 3.662749 2.889682 4.327876 3.445220 2.543917 3.824186 4.733507 4.191691 2.541544 1.409104 5.924814 1.503275 5.648417 0.000000 6.346836 2.377980 3.725398 3.798353 4.403135 4.314289 2.535052 2.947503 5.854249 3.462329 4.272069 1.400672 6.582177 3.820679 5.747625 2.427191 0.000000 7.757250 3.721555 2.366471 4.281501 5.462136 4.668750 3.833804 4.968426 5.942589 5.213866 3.828990 2.437542 7.142762 2.490850 6.830465 1.403168 2.803969 0.000000 7.521025 1.391398 2.468186 4.935243 5.511141 5.333981 3.822977 4.321837 6.860954 4.636248 5.141189 2.428366 7.687320 4.305224 6.901947 2.802599 1.397086 2.430026 0.000000 8.167350 2.461765 1.387022 5.133771 5.976984 5.488893 4.335393 5.173742 6.905617 5.405624 4.963854 2.813012 7.942478 3.784866 7.389543 2.427194 2.432847 1.397535 1.412136 0.000000 8.595545 1.455174 3.142576 6.973326 6.877988 7.050094 5.862453 5.907506 8.579116 5.836306 7.356384 4.611063 9.189543 6.466840 8.200619 5.004764 3.398556 4.380252 2.380386 3.088320 0.000000 10.456612 3.026997 1.454857 7.427839 8.325308 7.875321 6.519623 7.293383 9.279985 7.622201 7.129744 5.039019 10.331557 5.895122 9.739147 4.670707 4.364822 3.463884 3.048984 2.390205 3.383599 0.000000 4.307284 6.107868 5.963977 2.189393 2.116311 1.122101 2.951834 3.514665 2.230337 2.953526 2.693551 3.068756 3.271618 2.717358 3.205764 2.984081 4.114744 3.995461 4.889268 4.847482 6.501977 7.222849 0.000000 5.552385 5.246679 6.119037 2.105948 3.889891 3.452141 1.129602 2.169048 4.564704 3.492256 2.671868 2.139152 5.306321 3.369246 4.832160 3.037281 2.995529 4.267611 4.236424 4.752567 6.387269 6.723062 3.952633 0.000000 4.608249 4.502701 6.361186 3.448399 3.431428 3.969645 2.189545 1.106232 5.292560 2.182381 4.622594 2.790007 5.478013 5.027994 4.356090 4.184592 2.644729 5.135923 3.975059 5.057860 5.363208 6.954176 4.408189 2.533435 0.000000 3.558213 6.123973 7.573194 2.733112 2.765123 3.279821 2.170475 1.110927 4.213942 2.174770 4.105486 3.500716 4.208098 5.006664 3.258122 4.676115 3.977528 5.912302 5.369635 6.204726 6.970385 8.300365 4.113874 2.424278 1.768934 0.000000 4.310934 8.500992 8.461613 2.495779 3.218383 2.214220 3.964953 4.505295 1.106000 4.448003 2.791228 4.925180 2.181986 3.964000 3.195789 4.920404 6.203667 6.196358 7.251334 7.252959 9.160405 9.579334 2.962773 4.423450 5.597120 4.360553 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3.437186 2.222907 2.901651 2.735636 2.929700 3.048371 2.692910 3.040499 2.887178 3.972269 3.919988 4.773649 4.767591 6.415789 7.198405 0.000000 5.911482 5.358691 6.185519 2.087421 3.813664 3.407687 1.110828 2.151238 4.591577 3.484193 2.640115 2.151660 5.593108 3.378350 5.065694 3.047870 3.045654 4.284625 4.299487 4.802289 6.535356 6.744214 3.850121 0.000000 4.936377 4.666493 6.511900 3.450879 3.402882 3.946075 2.198745 1.103686 5.324670 2.184778 4.629917 2.842423 5.701342 5.081353 4.562433 4.250955 2.756880 5.215608 4.103041 5.180504 5.606523 7.094914 4.294606 2.539721 0.000000 4.120041 6.274426 7.698517 2.711817 2.734921 3.283440 2.155532 1.104503 4.303782 2.167328 4.058781 3.530315 4.658160 5.005265 3.665615 4.702373 4.070001 5.955427 5.476196 6.296420 7.202106 8.394019 4.058246 2.378299 1.781755 0.000000 4.129570 8.555671 8.637621 2.513821 2.920864 2.163086 3.942739 4.358219 1.103959 4.205805 2.974279 4.953476 2.192347 4.113527 2.997406 5.018684 6.221368 6.322795 7.311009 7.363902 9.223690 9.720584 3.047215 4.422532 5.458236 4.171333 0.000000 4.563249 8.359309 7.989069 3.133803 3.279744 2.222885 4.507331 5.107758 1.102388 4.633293 3.224087 5.007285 2.224270 3.703687 3.358776 4.697422 6.246989 5.760008 7.075075 6.874890 8.807699 9.231032 2.426482 5.213083 6.154202 5.276051 1.794103 0.000000 2.533651 6.233522 7.822386 3.890230 2.081595 3.430024 3.524052 2.206827 4.422585 1.103612 5.342545 4.280561 4.081445 5.878900 2.603912 5.392501 4.463551 6.410492 5.649545 6.546521 6.679179 8.739633 3.869930 4.320033 2.593322 2.481563 4.803804 5.358632 0.000000 3.583196 4.791547 6.115311 3.434269 2.119251 2.914772 2.892485 2.192503 4.270521 1.109925 4.646412 3.011821 4.317411 4.729933 3.167623 3.998657 3.093204 4.819964 4.100183 4.890850 5.148269 7.126497 2.843469 3.903778 2.499627 3.091639 4.886070 4.948467 1.791997 0.000000 6.064219 7.602806 7.134346 2.127465 4.092131 2.725424 3.402891 4.600392 2.728144 4.956421 1.104605 3.947474 4.270278 2.196973 4.834516 3.498141 5.363809 4.708504 6.224805 5.951642 8.430892 8.089689 3.070905 3.602725 5.525962 4.705356 2.451026 2.654036 5.890165 5.343166 0.000000 6.696162 6.704592 6.507154 2.094287 4.523906 3.405465 2.618797 4.026750 4.021481 4.892925 1.106523 3.159302 5.448204 2.190147 5.572291 2.958863 4.481290 4.195238 5.389901 5.266755 7.770427 7.200885 3.754839 2.328219 4.717012 4.145797 3.685504 4.232922 5.852544 5.268237 1.778886 0.000000 2.798478 9.679588 10.037172 4.378817 3.195285 3.373420 5.523120 5.335394 2.234135 4.557706 5.202698 6.491832 1.101889 6.089357 2.177255 6.743421 7.515312 7.941888 8.598282 8.805551 10.089645 11.240771 4.082438 6.213792 6.376602 5.113708 2.415009 2.856170 4.696377 5.228023 4.783262 5.997861 0.000000 2.910092 8.920111 9.053998 4.450397 2.990287 3.060546 5.491006 5.414832 2.223766 4.340015 5.182032 6.064800 1.106075 5.622495 2.156951 6.149976 6.987744 7.140646 7.863157 7.951314 9.114494 10.369990 3.278067 6.393143 6.390301 5.554096 3.073755 2.444087 4.626684 4.642890 4.879667 6.172489 1.778418 0.000000 6.433180 6.218566 5.188010 2.967156 4.295688 2.940133 3.663770 4.915800 3.519821 4.928072 2.193685 3.226880 4.833515 1.109333 5.224103 2.160381 4.425078 2.889418 4.826672 4.202600 6.765586 6.365804 2.318723 4.250091 5.639791 5.518462 3.992293 3.111188 5.992668 4.784171 2.435546 3.086995 5.715688 5.004014 0.000000 7.724179 6.251835 5.031977 3.463856 5.450570 4.112259 3.871210 5.378576 4.751370 5.857406 2.187746 3.374466 6.210141 1.107181 6.519825 2.171674 4.544269 2.746387 4.857018 4.111309 7.068176 5.890390 3.769111 4.006227 5.954949 5.895150 4.877503 4.458365 6.948176 5.794672 2.617823 2.430324 6.980991 6.561784 1.768045 0.000000 6.322835 2.584470 4.621234 4.224769 4.511037 4.676212 2.825295 2.746142 6.225805 3.374169 4.960381 2.195958 6.796493 4.771302 5.814238 3.451890 1.094417 3.891553 2.136826 3.416713 3.648484 5.108053 4.527220 3.204380 2.092595 3.714592 6.562486 6.788870 4.024134 2.941210 6.007130 5.069540 7.669749 7.264214 5.338202 5.502777 0.000000 8.481550 4.631698 2.607694 4.945457 6.250450 5.227368 4.756271 6.018023 6.239049 6.266901 4.242421 3.452755 7.410450 2.738841 7.422834 2.186212 3.893995 1.096264 3.422105 2.149183 5.132006 3.679668 4.435329 5.128780 6.264554 6.879593 6.714595 5.956282 7.338470 5.743373 4.909076 4.590104 8.387017 7.514507 2.894156 2.606006 4.987195 0.000000 7.801225 2.131992 3.785190 6.771034 6.395872 6.591670 5.771626 5.711402 8.034122 5.446085 7.312672 4.607776 8.348816 6.497938 7.444357 5.085851 3.470939 4.615040 2.751117 3.521025 1.106604 4.442437 5.909501 6.446020 5.246605 6.787799 8.749164 8.308072 5.930019 4.417382 8.231468 7.739324 9.385902 8.359474 6.594748 7.155020 3.523082 5.393656 0.000000 9.145425 2.143068 2.439478 7.361060 7.466618 7.331206 6.424617 6.755699 8.738324 6.689452 7.553887 5.000158 9.293273 6.460227 8.603594 5.056024 3.972193 4.126956 2.716542 2.844822 1.104981 2.952892 6.526227 6.972483 6.356236 7.844175 9.430499 8.833743 7.354138 5.701971 8.470247 7.906837 10.364862 9.276522 6.578977 6.865810 4.380067 4.651257 1.809294 0.000000 9.428009 2.068151 3.932804 8.028601 7.948104 8.085221 6.862695 6.870087 9.580202 6.893125 8.449131 5.635649 10.004197 7.590035 9.074548 6.090882 4.325404 5.415333 3.331497 4.068906 1.100639 3.967341 7.450487 7.317186 6.214339 7.900371 10.206396 9.857987 7.355883 5.956276 9.444428 8.693791 11.026322 10.084335 7.844874 8.077009 4.288754 6.128332 1.806768 1.813326 0.000000 10.859487 3.770528 2.131411 7.364295 8.658228 7.973588 6.517092 7.517692 9.264338 8.121675 6.887858 5.107063 10.355279 5.722580 9.989537 4.625683 4.619728 3.488356 3.518984 2.756635 4.442772 1.106581 7.337906 6.525289 7.234907 8.405245 9.622293 9.219118 9.049138 7.503819 7.794769 6.786693 11.332405 10.580160 6.256448 5.484741 5.375576 3.557365 5.341590 3.988370 4.921073 0.000000 10.434128 2.415973 2.143379 7.554059 8.417554 8.026593 6.483552 7.146468 9.458362 7.634360 7.429283 5.058239 10.339024 6.372176 9.734345 4.996358 4.117297 3.973251 2.833203 2.712734 2.943792 1.104865 7.390592 6.615580 6.663669 8.108571 9.903568 9.557356 8.424126 6.897348 8.426640 7.420352 11.347373 10.541350 6.855298 6.432422 4.615166 4.402881 3.977593 2.690030 3.206623 1.809136 0.000000 11.423092 3.915944 2.067887 8.455185 9.373513 8.805638 7.615667 8.447125 10.110151 8.791232 8.104310 6.102046 11.049836 6.811899 10.637364 5.642179 5.413127 4.334895 4.062370 3.330987 3.965361 1.100628 8.019417 7.820206 8.118762 9.437205 10.626638 10.016068 9.653470 7.993263 8.982563 8.185027 12.091328 11.120585 7.118048 6.694827 6.102179 4.324718 4.920764 3.211769 4.284518 1.807004 1.813786 0.000000 0.5683005 0.1596431 0.1406979 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= 255 255 255 255 255 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13715 LenP2D= 43606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.74D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 254 254 254 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -994.508337175692 -994.526733159450 -0.018395983758 -994.734767682397 -0.208034522947 -994.758957961358 -0.024190278961 -994.850145689835 -0.091187728477 -994.853549124794 -0.003403434959 -994.854434051139 -0.000884926344 -994.854572030857 -0.000137979718 -994.854576664079 -0.000004633222 -994.855163862550 -0.000587198472 -994.855164855132 -0.000000992582 -994.855164711532 0.000000143600 -994.855165052337 -0.000000340805 -994.855165083662 -0.000000031325 -994.855165085190 -0.000000001528 -994.855165085441 -0.000000000251 -994.855165085519 -0.000000000078 -994.855165085502 0.000000000017 -994.855165086 18 9.907187516193e+02 -6.096168829663e+03 2.222509619767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38306304e+00 -1.23834456e+00 -1.25568780e-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 8 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 -0.033716649 0.062925042 0.014340938 0.005595735 0.002242868 0.008689712 0.002141015 0.002282465 -0.010178766 0.001438610 0.002523999 -0.002901271 -0.003537011 -0.016572461 0.014892849 0.001527764 0.005486285 -0.000601654 -0.005747882 -0.005071392 0.012975668 -0.003587986 0.000689877 0.009533271 0.001688394 -0.008684103 -0.005465536 0.000336596 0.008744011 -0.012102148 -0.009108713 -0.004362720 0.007657959 -0.005983691 0.001413274 0.001305385 -0.008727999 -0.005952088 -0.000121438 -0.003912100 -0.010779469 -0.006029466 0.037492997 -0.047289533 -0.015976432 0.000942681 -0.005984693 -0.001487965 0.001403890 -0.000451775 0.000920563 -0.003016169 0.004138024 0.001958293 -0.005257120 -0.002732705 0.008469862 -0.007680191 -0.005047826 -0.005552406 0.008361658 0.005667087 0.005072948 0.008128420 0.001480915 -0.007651041 -0.001689446 -0.000615709 0.004613070 -0.003463182 0.003402219 -0.008701038 -0.001419888 -0.000382897 -0.001476533 0.001605666 -0.001176549 -0.003557240 0.004308207 0.003290221 0.000098406 0.000092159 0.000002182 -0.001814104 0.000148918 -0.007997991 -0.002065145 -0.002180319 0.000101432 0.003421099 0.002354726 0.002141124 0.001179594 -0.000078028 0.003175637 -0.003174097 0.001247778 0.002926311 -0.000304564 0.000743826 0.002574082 0.000513185 -0.000423984 0.000086504 0.000678550 -0.001046223 0.001080891 -0.000253367 0.003014453 0.001095331 -0.000112282 0.001609461 -0.002629550 -0.002117968 -0.004828575 0.005132377 -0.005748766 0.002492965 -0.000698842 -0.006610229 0.003286157 0.006358634 -0.006648608 0.003953460 -0.005164396 0.006443863 0.002605103 0.002660327 0.004173763 0.008884516 -0.000026423 0.003713088 0.062925042 0.009711433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -994.870570645709 -994.870612941777 -0.000042296069 -994.871057664817 -0.000444723040 -994.871041814510 0.000015850308 -994.871060081734 -0.000018267224 -994.871060395929 -0.000000314195 -994.871060567558 -0.000000171630 -994.871060577693 -0.000000010135 -994.871060578236 -0.000000000543 -994.871060578341 -0.000000000106 -994.871060578336 0.000000000005 -994.871060578 11 9.900417434883e+02 -6.061074695720e+03 2.205317845257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784453 -18.783956 -18.720352 -14.021796 -13.998892 -9.986171 -9.968258 -9.962926 -9.962243 -9.943187 -9.943000 -9.942070 -9.930266 -9.930112 -9.920681 -9.917870 -9.908799 -9.908722 -9.908127 -9.906702 -9.904200 -9.903359 -0.966167 -0.946433 -0.936302 -0.883658 -0.834094 -0.781785 -0.746212 -0.716021 -0.700611 -0.680268 -0.665194 -0.649049 -0.630421 -0.624473 -0.595890 -0.571917 -0.566481 -0.542648 -0.538164 -0.509081 -0.485298 -0.466515 -0.458625 -0.452909 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41.562803 41.572223 29.117543 29.117556 29.117800 22.044477 22.048122 15.957742 15.959494 15.955333 15.955237 15.958514 15.958509 15.958179 15.957895 15.957682 15.954807 15.953839 15.956261 15.952776 15.953033 15.956686 15.955994 15.956397 2.435275 2.618858 2.334938 1.925900 1.880279 1.599234 1.399614 1.542199 1.643732 1.635655 1.573884 1.650863 1.618816 1.628333 1.595555 1.471837 1.535454 1.493931 1.513346 1.585765 1.298444 1.551454 1.380456 1.153811 1.409876 1.232984 1.291001 1.276791 1.253505 1.303841 1.222229 1.255870 1.211315 1.513406 1.209948 1.277704 1.216707 1.382128 1.312585 1.326587 1.398806 1.287017 1.422598 1.720072 1.401256 1.485884 1.432275 1.751443 1.404122 1.492969 1.558166 1.761364 1.963221 1.665396 1.979057 1.870950 1.840604 2.332208 1.785477 1.430736 1.650401 2.106974 1.958506 1.927707 1.220895 1.366623 1.455835 1.367766 1.199256 1.436548 1.310955 1.506518 1.395164 1.247741 1.395909 1.511745 1.263659 1.309631 1.463813 1.356756 1.531874 1.263723 1.246901 1.529944 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2.662709 2.727454 2.735279 2.853080 2.729707 2.775008 2.733451 2.745079 2.683511 2.754921 2.774220 3.086385 2.877210 2.866348 2.876183 2.901852 3.010812 3.069880 3.109704 3.465212 3.637283 3.767866 5.115925 5.403028 5.388218 57.408037 57.405784 57.407988 57.391863 57.392828 57.413843 57.414130 57.405864 57.405146 57.400807 57.401519 57.382012 57.377236 57.393990 57.399774 57.394990 57.387122 80.074669 80.072137 105.842676 105.840040 105.844653 9.900417434883D+02 PT9374.200S Fri Mar 9 12:49:39 2018 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 O 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 -0.214093 -0.290868 -0.285271 -0.106730 -0.160005 -0.045355 -0.232570 -0.459098 -0.462362 -0.430867 -0.458136 0.335440 -0.540541 -0.580754 0.160209 0.347937 -0.554322 -0.541777 0.159463 0.192394 -0.538077 -0.541629 0.241968 0.242200 0.207262 0.248824 0.238025 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0.45147 0.88053 0.88666 0.82091 -0.01714 -0.11627 0.03123 1.17424 0.81419 0.72408 0.65631 0.91818 0.84406 0.92175 0.19509 0.08038 0.20431 1.17423 0.81417 0.71995 0.66034 0.88169 0.89416 0.90783 0.15577 0.19200 0.17908 1.17458 0.81415 0.79091 0.24219 0.82425 0.88903 0.76285 0.10300 0.06995 0.16729 1.17437 0.81388 0.74860 0.43470 0.88696 0.87561 0.82355 -0.08666 -0.07403 0.04932 1.17433 0.81391 0.74484 0.58775 0.88343 0.91592 0.83547 0.14532 0.21735 0.25710 1.17434 0.81394 0.74561 0.58626 0.89950 0.89740 0.83454 0.12542 0.23725 0.23280 1.17441 0.81388 0.76200 0.36188 0.85766 0.80731 0.87780 -0.00089 0.01503 0.14594 1.17441 0.81389 0.76257 0.36312 0.79676 0.91959 0.82618 0.00269 0.00690 0.13908 1.17438 0.81431 0.74651 0.69656 0.95464 0.89652 0.77454 0.20661 0.15981 0.10653 1.17438 0.81431 0.74655 0.69665 0.76961 0.97603 0.88030 0.10827 0.20189 0.16276 0.51645 0.24514 0.51457 0.23612 0.51506 0.27995 0.51118 0.24732 0.51061 0.24733 0.51534 0.26176 0.50819 0.23239 0.51294 0.25577 0.51784 0.25028 0.51556 0.25138 0.50964 0.24235 0.50887 0.25063 0.51285 0.25504 0.51112 0.25904 0.51343 0.23608 0.51185 0.22987 0.51268 0.26478 0.50977 0.23705 0.51402 0.25546 0.51280 0.26520 0.50949 0.23557 0.51405 0.25609 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 O 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 -0.264923 -0.299859 -0.299508 -0.094406 -0.160936 -0.013019 -0.248872 -0.441244 -0.475979 -0.401564 -0.454107 0.327499 -0.532589 -0.579210 0.161802 0.353701 -0.575422 -0.547070 0.184969 0.194813 -0.530403 -0.530760 0.238408 0.249303 0.204991 0.241491 0.242053 0.222907 0.259428 0.231288 0.231885 0.233056 0.248012 0.240497 0.232116 0.229846 0.250486 0.258280 0.222537 0.253183 0.230520 0.221996 0.254949 0.229856 0.00000 1.57814529e+00 -1.38405436e+00 -2.33390071e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0112 -3.5179 -0.0593 5.3357 -140.8098 -127.3499 -130.1085 19.7782 -0.6039 1.2357 -8.0537 5.4062 2.6475 19.7782 -0.6039 1.2357 202.3713 -13.4350 1.3443 54.7968 -82.3028 -8.6495 -15.8738 5.0596 -2.5331 -34.0854 -7424.8498 -1832.0571 -758.7211 414.2894 -17.0735 67.1306 -19.5150 72.4604 -18.1113 -1717.6979 -1435.8423 -435.6970 -3.3601 -55.4193 -20.1001 0 -994.8710606 7.527E-9 1.015E-5 -5.9877648,4.0193839,1.9683809,14.7046288,-0.4490019,0.9187221 C01 [X(C17H22N2O3)] 1.5781453 -1.3840544 -0.023339 @ -0.000012622 0.000020144 -0.000014090 0.000023849 0.000008795 0.000003205 -0.000015116 -0.000028624 0.000036376 -0.000015971 0.000001479 0.000009586 0.000000413 -0.000016277 0.000006469 0.000009174 0.000017649 0.000009323 0.000020323 0.000010575 -0.000009877 0.000005803 0.000011757 -0.000001659 -0.000003753 -0.000016598 -0.000016720 -0.000008596 -0.000001546 -0.000003211 -0.000010724 0.000003527 0.000003689 -0.000008219 0.000001375 0.000011420 0.000028242 0.000008575 -0.000024016 -0.000004486 -0.000002600 0.000001269 0.000009083 -0.000009697 -0.000012376 0.000011307 0.000001252 0.000000826 0.000003299 0.000003093 -0.000002908 -0.000017496 -0.000005354 0.000003129 -0.000018975 -0.000012054 -0.000005560 0.000026528 0.000013954 -0.000014798 0.000003362 -0.000003349 0.000009660 -0.000002235 0.000006289 -0.000009012 0.000000948 -0.000009158 -0.000006640 -0.000008680 0.000002607 -0.000001245 -0.000009531 0.000008919 -0.000006831 -0.000002687 0.000005853 -0.000002869 -0.000000637 -0.000004128 0.000005961 -0.000001628 0.000003602 0.000005972 0.000003500 0.000005714 -0.000016783 0.000000289 0.000003997 -0.000010275 -0.000001009 0.000001883 0.000003454 -0.000003503 0.000006189 0.000005210 -0.000006228 0.000002201 0.000005265 -0.000009037 -0.000005948 0.000003692 0.000008502 -0.000005584 0.000009073 -0.000002110 -0.000001526 0.000018001 0.000003021 0.000000566 -0.000004190 0.000002687 -0.000004436 0.000009692 0.000001570 -0.000007288 -0.000012385 -0.000001106 -0.000000827 -0.000006182 0.000000309 -0.000003696 -0.000008322 -0.000000653 -0.000002413 0.000011082 0.000000676 -0.000004746 0.000005743 0.000002114 -0.000004146 0.000011853 280.19349999999986 AuxInfo=1/0/N:22,21,9,13,14,8,11,10,18,17,16,12,7,20,19,6,15,4,5,1,3,2/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,20.1/rA:44O1OONNCCCCCCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s7;s6;s5s8;s4;s7;s9;s11;s1s5s13;s12s14;s12;s16;s2s17;s3s18s19;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000274912 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:22,21,9,13,14,8,11,10,18,17,16,12,7,20,19,6,15,4,5,1,3,2/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,20.1/rA:44O1OONNCCCCCCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s7;s6;s5s8;s4;s7;s9;s11;s1s5s13;s12s14;s12;s16;s2s17;s3s18s19;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25539.inp" -scrdir="/scratch/" chk=000274912-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000274912 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000167 0.000045 0.033260 0.008295 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.896885e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1870.8440085597 264 616 264 81 81 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 44 44 44 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 0 280.19349999999986 AuxInfo=1/0/N:22,21,9,13,14,8,11,10,18,17,16,12,7,20,19,6,15,4,5,1,3,2/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,20.1/rA:44O1OONNCCCCCCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s7;s6;s5s8;s4;s7;s9;s11;s1s5s13;s12s14;s12;s16;s2s17;s3s18s19;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.374437 0.000000 9.443445 2.940467 0.000000 4.644748 6.228990 6.544763 0.000000 2.356163 6.574281 7.376560 2.430868 0.000000 3.618091 6.526986 6.780336 1.493034 1.469160 0.000000 5.073357 5.009760 5.815839 1.501247 2.861730 2.502720 0.000000 4.186808 5.257741 6.682309 2.482567 2.441829 2.927066 1.549528 0.000000 3.676196 8.055076 8.073653 2.532087 2.375458 1.557696 3.873841 4.244811 0.000000 2.965511 5.580047 6.906375 2.938666 1.464144 2.537705 2.559154 1.541766 3.773175 0.000000 5.964839 6.562177 6.268783 1.487796 3.766978 2.479494 2.443718 3.805724 3.090837 4.339356 0.000000 5.948155 3.741290 4.270334 2.536742 3.677498 3.164300 1.547888 2.624180 4.638860 3.245138 2.894408 0.000000 2.514761 8.686280 8.989957 3.691710 2.356128 2.468504 4.781187 4.669997 1.551040 3.783208 4.552007 5.588919 0.000000 6.651374 5.786774 4.957944 2.539101 4.366602 3.058625 3.002006 4.435730 3.866554 4.787614 1.553011 2.582091 5.257423 0.000000 1.263748 7.842657 8.617272 3.541703 1.387784 2.410740 4.192539 3.640088 2.448651 2.531216 4.776405 5.055754 1.537495 5.463020 0.000000 6.671346 4.259679 3.740331 2.894742 4.345116 3.404681 2.573853 3.887995 4.647775 4.300890 2.560742 1.427286 5.808950 1.527550 5.625815 0.000000 6.502483 2.424751 3.758553 3.833443 4.455196 4.295578 2.587969 3.054074 5.835930 3.604584 4.307526 1.416455 6.582676 3.863856 5.812101 2.445300 0.000000 7.764508 3.754121 2.426119 4.300763 5.515224 4.646675 3.870152 5.047359 5.853210 5.355591 3.866522 2.453089 6.951902 2.535660 6.768157 1.415605 2.797991 0.000000 7.611407 1.416077 2.488388 4.986163 5.598761 5.332301 3.891850 4.444822 6.829980 4.814378 5.198364 2.469648 7.601936 4.371203 6.916466 2.844521 1.408845 2.439747 0.000000 8.207513 2.487664 1.415152 5.181321 6.073954 5.492323 4.401780 5.293942 6.849941 5.594758 5.020034 2.855993 7.782986 3.847890 7.361206 2.466925 2.445475 1.407650 1.423875 0.000000 8.649441 1.482229 3.130306 7.085276 7.058553 7.099823 6.006927 6.133647 8.575060 6.110366 7.462070 4.710701 9.049548 6.555575 8.204626 5.078300 3.492728 4.404069 2.437852 3.110265 0.000000 10.568889 3.114938 1.482426 7.475026 8.472498 7.912874 6.580061 7.426646 9.255972 7.863166 7.164547 5.090203 10.220894 5.955726 9.772827 4.716645 4.403161 3.501452 3.104802 2.438467 3.507169 0.000000 4.182582 5.991294 5.961531 2.164270 2.108992 1.119236 2.855001 3.437186 2.222907 2.901652 2.735636 2.929701 3.048371 2.692910 3.040498 2.887178 3.972270 3.919988 4.773650 4.767592 6.415790 7.198405 0.000000 5.911481 5.358691 6.185519 2.087421 3.813664 3.407687 1.110828 2.151238 4.591577 3.484193 2.640114 2.151659 5.593108 3.378350 5.065693 3.047870 3.045653 4.284625 4.299487 4.802289 6.535356 6.744214 3.850121 0.000000 4.936376 4.666493 6.511901 3.450880 3.402882 3.946075 2.198745 1.103686 5.324670 2.184778 4.629917 2.842423 5.701342 5.081353 4.562433 4.250956 2.756880 5.215608 4.103041 5.180504 5.606523 7.094914 4.294607 2.539722 0.000000 4.120041 6.274427 7.698518 2.711818 2.734922 3.283440 2.155532 1.104504 4.303782 2.167329 4.058782 3.530315 4.658161 5.005266 3.665615 4.702374 4.070001 5.955428 5.476196 6.296420 7.202106 8.394020 4.058246 2.378300 1.781755 0.000000 4.129571 8.555671 8.637621 2.513820 2.920864 2.163085 3.942738 4.358218 1.103959 4.205805 2.974279 4.953476 2.192347 4.113527 2.997406 5.018683 6.221368 6.322794 7.311009 7.363902 9.223690 9.720583 3.047214 4.422531 5.458236 4.171333 0.000000 4.563249 8.359309 7.989070 3.133803 3.279745 2.222886 4.507332 5.107758 1.102388 4.633294 3.224088 5.007286 2.224270 3.703687 3.358776 4.697422 6.246990 5.760008 7.075076 6.874890 8.807699 9.231032 2.426481 5.213083 6.154202 5.276052 1.794104 0.000000 2.533651 6.233521 7.822386 3.890231 2.081595 3.430023 3.524052 2.206828 4.422585 1.103612 5.342545 4.280560 4.081445 5.878900 2.603912 5.392501 4.463551 6.410492 5.649545 6.546521 6.679179 8.739633 3.869930 4.320034 2.593322 2.481564 4.803804 5.358633 0.000000 3.583196 4.791546 6.115311 3.434270 2.119251 2.914772 2.892485 2.192503 4.270521 1.109926 4.646412 3.011821 4.317412 4.729934 3.167623 3.998657 3.093204 4.819964 4.100184 4.890850 5.148268 7.126498 2.843470 3.903778 2.499627 3.091640 4.886070 4.948467 1.791997 0.000000 6.064219 7.602806 7.134346 2.127464 4.092131 2.725424 3.402891 4.600391 2.728144 4.956421 1.104605 3.947474 4.270278 2.196973 4.834516 3.498141 5.363808 4.708504 6.224805 5.951642 8.430891 8.089689 3.070905 3.602724 5.525962 4.705357 2.451026 2.654036 5.890165 5.343166 0.000000 6.696161 6.704591 6.507154 2.094287 4.523906 3.405465 2.618797 4.026750 4.021481 4.892925 1.106523 3.159302 5.448204 2.190147 5.572290 2.958862 4.481289 4.195238 5.389900 5.266755 7.770427 7.200885 3.754838 2.328219 4.717012 4.145797 3.685504 4.232923 5.852544 5.268237 1.778886 0.000000 2.798479 9.679588 10.037173 4.378817 3.195285 3.373420 5.523121 5.335395 2.234136 4.557706 5.202698 6.491832 1.101889 6.089358 2.177256 6.743421 7.515312 7.941889 8.598282 8.805552 10.089646 11.240772 4.082438 6.213792 6.376603 5.113708 2.415010 2.856170 4.696378 5.228024 4.783263 5.997861 0.000000 2.910092 8.920111 9.053999 4.450397 2.990287 3.060546 5.491007 5.414832 2.223767 4.340016 5.182032 6.064800 1.106076 5.622496 2.156951 6.149976 6.987744 7.140646 7.863157 7.951314 9.114494 10.369990 3.278067 6.393143 6.390301 5.554096 3.073756 2.444087 4.626684 4.642890 4.879668 6.172490 1.778418 0.000000 6.433180 6.218566 5.188010 2.967156 4.295688 2.940134 3.663770 4.915799 3.519821 4.928072 2.193686 3.226880 4.833515 1.109333 5.224103 2.160381 4.425078 2.889418 4.826672 4.202600 6.765586 6.365804 2.318723 4.250091 5.639791 5.518463 3.992293 3.111189 5.992668 4.784171 2.435546 3.086995 5.715688 5.004015 0.000000 7.724179 6.251835 5.031978 3.463856 5.450570 4.112260 3.871211 5.378576 4.751370 5.857407 2.187747 3.374467 6.210142 1.107181 6.519825 2.171674 4.544269 2.746387 4.857017 4.111309 7.068176 5.890390 3.769111 4.006226 5.954949 5.895151 4.877503 4.458366 6.948177 5.794673 2.617823 2.430324 6.980992 6.561784 1.768045 0.000000 6.322834 2.584470 4.621234 4.224769 4.511037 4.676211 2.825295 2.746142 6.225804 3.374169 4.960380 2.195957 6.796494 4.771302 5.814238 3.451890 1.094417 3.891553 2.136826 3.416713 3.648484 5.108053 4.527220 3.204379 2.092595 3.714593 6.562485 6.788870 4.024134 2.941210 6.007130 5.069539 7.669749 7.264214 5.338202 5.502777 0.000000 8.481550 4.631698 2.607694 4.945457 6.250450 5.227368 4.756271 6.018022 6.239048 6.266901 4.242420 3.452755 7.410450 2.738840 7.422833 2.186212 3.893995 1.096264 3.422105 2.149183 5.132006 3.679668 4.435329 5.128779 6.264554 6.879593 6.714594 5.956282 7.338469 5.743372 4.909075 4.590104 8.387017 7.514507 2.894156 2.606005 4.987194 0.000000 7.801225 2.131991 3.785190 6.771034 6.395872 6.591670 5.771626 5.711402 8.034122 5.446085 7.312671 4.607776 8.348817 6.497938 7.444357 5.085851 3.470939 4.615040 2.751118 3.521025 1.106604 4.442437 5.909501 6.446020 5.246605 6.787799 8.749163 8.308072 5.930018 4.417382 8.231468 7.739323 9.385902 8.359474 6.594747 7.155020 3.523082 5.393656 0.000000 9.145425 2.143068 2.439478 7.361061 7.466618 7.331206 6.424617 6.755699 8.738324 6.689453 7.553887 5.000158 9.293273 6.460226 8.603594 5.056024 3.972194 4.126956 2.716542 2.844821 1.104981 2.952891 6.526228 6.972483 6.356236 7.844175 9.430499 8.833744 7.354138 5.701971 8.470247 7.906836 10.364862 9.276522 6.578977 6.865810 4.380067 4.651256 1.809295 0.000000 9.428009 2.068151 3.932804 8.028602 7.948104 8.085221 6.862695 6.870088 9.580202 6.893125 8.449131 5.635650 10.004198 7.590035 9.074549 6.090882 4.325404 5.415333 3.331498 4.068906 1.100639 3.967341 7.450487 7.317187 6.214339 7.900372 10.206396 9.857988 7.355884 5.956276 9.444428 8.693791 11.026322 10.084336 7.844874 8.077009 4.288755 6.128332 1.806768 1.813326 0.000000 10.859486 3.770528 2.131410 7.364295 8.658228 7.973588 6.517091 7.517691 9.264337 8.121675 6.887858 5.107063 10.355279 5.722579 9.989536 4.625683 4.619727 3.488356 3.518983 2.756634 4.442772 1.106581 7.337906 6.525289 7.234907 8.405245 9.622292 9.219118 9.049138 7.503819 7.794768 6.786693 11.332405 10.580159 6.256448 5.484740 5.375576 3.557365 5.341590 3.988369 4.921073 0.000000 10.434128 2.415973 2.143379 7.554059 8.417554 8.026593 6.483552 7.146467 9.458362 7.634361 7.429283 5.058239 10.339025 6.372175 9.734345 4.996358 4.117298 3.973252 2.833202 2.712734 2.943792 1.104866 7.390593 6.615580 6.663669 8.108571 9.903568 9.557357 8.424126 6.897348 8.426640 7.420352 11.347373 10.541350 6.855298 6.432422 4.615166 4.402881 3.977593 2.690030 3.206623 1.809135 0.000000 11.423092 3.915945 2.067887 8.455185 9.373514 8.805639 7.615667 8.447125 10.110151 8.791233 8.104310 6.102046 11.049836 6.811899 10.637364 5.642179 5.413127 4.334895 4.062370 3.330987 3.965361 1.100628 8.019417 7.820206 8.118763 9.437206 10.626638 10.016068 9.653470 7.993263 8.982563 8.185027 12.091329 11.120586 7.118048 6.694827 6.102179 4.324718 4.920765 3.211768 4.284519 1.807003 1.813785 0.000000 C17H22N2O3 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 0 280.19349999999986 AuxInfo=1/0/N:22,21,9,13,14,8,11,10,18,17,16,12,7,20,19,6,15,4,5,1,3,2/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,20.1/rA:44O1OONNCCCCCCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s7;s6;s5s8;s4;s7;s9;s11;s1s5s13;s12s14;s12;s16;s2s17;s3s18s19;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5683004 0.1596431 0.1406979 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= 15576 NPrTT= 79134 LenC2= 13715 LenP2D= 43606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.74D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 254 254 254 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -994.532866012857 -994.504679395077 0.028186617781 -994.729302800727 -0.224623405651 -994.782489450874 -0.053186650146 -994.864195196246 -0.081705745372 -994.869587273847 -0.005392077601 -994.870438594181 -0.000851320334 -994.870626454738 -0.000187860557 -994.870633968954 -0.000007514216 -994.871095878280 -0.000461909326 -994.871096604686 -0.000000726406 -994.871096563782 0.000000040904 -994.871096843751 -0.000000279969 -994.871096908417 -0.000000064666 -994.871096910506 -0.000000002090 -994.871096910616 -0.000000000110 -994.871096910659 -0.000000000043 -994.871096910657 0.000000000002 -994.871096911 18 9.900414915528e+02 -6.061074109465e+03 2.205317512441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135298. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 3.52D+02 6.73D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.03D+02 1.56D+00. 132 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 3.09D-01 4.16D-02. 132 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.89D-04 1.22D-03. 78 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 2.01D-08 1.02D-05. 5 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.89D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.32D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 614 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.186 6.442 199.943 4.754 -8.879 146.127 401.903 8.277 368.949 22.597 -34.531 268.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4964.300S Fri Mar 9 13:10:31 2018 -18.78446 -18.78396 -18.72035 -14.02181 -13.99890 -9.98618 -9.96826 -9.96293 -9.96225 -9.94319 -9.94300 -9.94207 -9.93027 -9.93012 -9.92069 -9.91788 -9.90880 -9.90873 -9.90813 -9.90670 -9.90420 -9.90335 -0.96617 -0.94644 -0.93630 -0.88366 -0.83410 -0.78179 -0.74621 -0.71602 -0.70061 -0.68027 -0.66519 -0.64905 -0.63042 -0.62447 -0.59589 -0.57192 -0.56648 -0.54265 -0.53817 -0.50908 -0.48530 -0.46652 -0.45863 -0.45291 -0.44688 -0.42376 -0.41935 -0.41676 -0.41266 -0.40540 -0.40319 -0.39665 -0.38960 -0.38780 -0.38537 -0.38024 -0.37945 -0.36108 -0.35745 -0.34604 -0.34429 -0.33916 -0.33269 -0.32681 -0.32555 -0.31857 -0.30983 -0.30359 -0.29981 -0.28745 -0.28720 -0.28124 -0.25159 -0.23096 -0.21195 -0.20260 -0.19729 -0.19101 -0.17558 -0.04434 -0.03854 -0.00815 0.02808 0.05297 0.06429 0.07177 0.07498 0.07899 0.09259 0.09611 0.10151 0.10330 0.11102 0.11386 0.11659 0.12566 0.12851 0.12923 0.13485 0.13557 0.14845 0.15341 0.15485 0.15993 0.16131 0.16543 0.16715 0.17480 0.17607 0.18035 0.18568 0.18828 0.19017 0.19343 0.19919 0.21050 0.21286 0.21352 0.21828 0.22370 0.22798 0.23232 0.23753 0.24677 0.25265 0.25998 0.26186 0.26474 0.27637 0.27776 0.28828 0.28996 0.30359 0.30629 0.31137 0.31705 0.32366 0.32973 0.33364 0.33443 0.34050 0.35503 0.36014 0.36473 0.37138 0.37839 0.38228 0.38786 0.38861 0.40002 0.40641 0.41255 0.41720 0.42845 0.44007 0.44313 0.45415 0.45829 0.46097 0.46844 0.47555 0.48196 0.48463 0.50323 0.51076 0.51625 0.52754 0.53848 0.55278 0.56036 0.57484 0.58330 0.59219 0.59782 0.60954 0.62931 0.63577 0.65615 0.68994 0.71531 0.72329 0.72802 0.74435 0.75969 0.79097 0.79843 0.81838 0.83234 0.83574 0.84569 0.86501 0.87440 0.88223 0.89831 0.90830 0.91687 0.92089 0.93351 0.94179 0.95205 0.95589 0.96601 0.98001 0.99202 1.00645 1.02028 1.03062 1.04888 1.06163 1.06756 1.08362 1.09050 1.09632 1.10630 1.11830 1.12857 1.13787 1.14013 1.15104 1.15209 1.16731 1.17715 1.18502 1.19163 1.20741 1.21663 1.22621 1.24188 1.26104 1.32409 1.35963 1.40997 1.45510 1.48508 1.50048 1.55293 1.60181 1.69159 1.72566 1.75993 22.30798 22.42531 22.50967 22.51085 22.53343 22.55765 22.57113 22.58307 22.60375 22.61900 22.63117 22.66638 22.67452 22.69482 22.71883 22.72977 22.80909 31.53263 31.55750 41.54958 41.56280 41.57222 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 O 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 -0.264906 -0.299875 -0.299498 -0.094318 -0.160804 -0.013278 -0.248920 -0.441133 -0.475916 -0.401554 -0.454140 0.327322 -0.532596 -0.579190 0.161725 0.353726 -0.575373 -0.547092 0.185058 0.194786 -0.530369 -0.530770 0.238406 0.249338 0.204974 0.241467 0.242052 0.222910 0.259429 0.231276 0.231911 0.233072 0.248017 0.240502 0.232113 0.229850 0.250503 0.258275 0.222529 0.253162 0.230514 0.222005 0.254955 0.229856 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 O N N C C C C C C C C C C C C C C C C C -0.264906 -0.299875 -0.299498 -0.094318 -0.160804 0.225128 0.000419 0.005307 -0.010954 0.089152 0.010843 0.327322 -0.044077 -0.117228 0.161725 0.353726 -0.324870 -0.288818 0.185058 0.194786 0.175835 0.176046 0.00000 -1.53829560e+00 1.42799437e+00 4.67692499e-02 2.62186068e+02 6.44209564e+00 1.99943127e+02 4.75360890e+00 -8.87902723e+00 1.46126548e+02 -5.3357 -0.0006 -0.0003 0.0004 7.8907 14.1201 28.9845 47.3394 65.6486 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8601 47.3239 65.6251 73.0366 88.5266 112.2705 137.2986 144.1443 151.0053 163.7702 164.7796 197.7056 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