Gaussian 09 GINC-KIMIK2131 CBGUSER 000073450 EM64L-G09RevD.01 7-Jun-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 273.6329999999998 0 1 AuxInfo=1/0/N:13,14,12,10,11,6,7,17,19,8,18,9,16,20,15,1,5,4,3,2/E:(1,2)(4,5)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,17.2,20.1/rA:44ClO1NNN2CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s6;s4s7;s3;s3;s9;s10;s11;s2s4;s15;s16;s5s16;s17;s1s5s19;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s4;s13;s13;s13;s14;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7300.inp" -scrdir="/scratch/" chk=000073450.chk nprocshared=8 mem=31GB #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 000073450 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 35 16 14 14 14 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 1 34.9688527 15.9949146 14.0030740 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 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 1.0078250 3 0 2 2 2 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 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 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 19 20 15 8 10 11 9 15 35 18 20 7 8 21 22 9 23 24 25 26 12 27 13 28 29 14 30 31 32 33 34 36 37 38 39 40 41 16 17 18 19 42 43 20 44 1.7158 1.2283 1.4583 1.4639 1.4639 1.4441 1.3864 1.0147 1.352 1.3519 1.5335 1.5283 1.0987 1.094 1.5353 1.0975 1.0968 1.0953 1.0977 1.5253 1.0971 1.5192 1.0974 1.0948 1.5193 1.0974 1.0932 1.0959 1.0949 1.0955 1.0944 1.0955 1.0961 1.0943 1.0955 1.0961 1.4856 1.3736 1.3687 1.3906 1.0849 1.0847 1.3856 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 9 9 15 18 7 7 7 8 8 21 6 6 6 9 9 23 3 3 3 6 6 25 4 4 4 7 7 12 3 3 3 13 13 28 3 3 3 14 14 30 9 9 9 32 32 33 10 10 10 36 36 37 11 11 11 39 39 40 2 2 4 15 15 17 16 16 19 5 5 16 17 17 20 1 1 5 3 3 3 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 11 15 35 35 20 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 12 27 12 27 27 13 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 4 16 16 17 18 18 19 42 42 16 43 43 20 44 44 5 19 19 110.609 110.6122 110.2932 122.4504 116.8308 120.3217 116.3703 111.097 107.9755 112.5794 107.3937 112.7739 104.5606 112.5769 109.2348 110.3932 109.1116 108.5228 106.8293 110.3299 111.6712 111.5855 106.4331 109.2226 107.4124 111.4 109.6862 108.2075 110.8057 108.6344 108.0024 111.1828 111.9397 110.6076 109.5713 105.655 107.6346 111.181 111.9609 111.7343 109.808 104.3103 107.5152 111.2439 110.9432 111.0339 108.1671 107.4413 107.8581 112.5231 111.8332 109.4821 109.0908 106.404 107.2308 112.5204 111.7627 109.5636 109.0196 106.4387 107.2666 124.8596 119.241 115.8896 119.8448 119.8571 120.2981 118.5413 123.3477 118.0835 122.8397 114.4745 122.6852 117.9052 120.301 121.7925 114.8363 121.1183 124.0454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 15 15 15 35 35 35 9 9 35 35 20 20 18 18 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 4 7 7 7 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 2 2 4 4 15 15 18 18 15 15 17 17 16 16 42 42 17 17 44 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 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 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 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 15 15 15 15 18 18 20 20 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 12 12 12 12 12 12 12 12 12 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 18 18 18 18 19 19 19 19 20 20 20 20 6 25 26 6 25 26 13 28 29 13 28 29 14 30 31 14 30 31 7 12 27 7 12 27 2 16 2 16 16 43 1 19 9 23 24 9 23 24 9 23 24 3 25 26 3 25 26 3 25 26 4 12 27 4 12 27 4 12 27 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 17 18 17 18 19 42 19 42 5 43 5 43 20 44 20 44 1 5 1 5 -179.9937 -61.8386 58.3936 57.5049 175.66 -64.1078 57.3091 -65.6064 174.3678 179.9966 57.0811 -62.9447 -177.3139 59.4491 -61.2203 60.0005 -63.2365 176.0941 -149.3972 87.551 -30.0445 37.8221 -85.2297 157.1748 0.0003 -178.8449 172.5359 -6.3093 -0.0014 -179.7333 -179.9771 -0.0026 177.5824 56.2084 -60.9761 60.0642 -61.3098 -178.4943 -54.8438 -176.2178 66.5977 59.1499 -62.173 -177.8473 177.0214 55.6985 -59.9758 -68.3181 170.359 54.6847 59.6553 -177.9353 -59.4432 -178.9005 -56.4911 62.0009 -62.8449 59.5645 178.0566 60.8781 -178.6596 -58.7278 -62.5238 57.9385 177.8702 178.6016 -60.9361 58.9957 -75.2139 47.9869 166.6871 49.0531 172.254 -69.0459 164.7455 -72.0537 46.6464 -74.7111 48.3406 167.0943 49.7508 172.8025 -68.4438 164.7121 -72.2362 46.5175 154.0911 -25.9089 -26.9949 153.0051 179.9993 -1.948 -0.0007 178.052 -179.997 -0.2869 0.003 179.7131 -0.003 179.5834 -178.1592 1.4272 179.9777 0.0048 0.3979 -179.575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 264 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= 14878 NPrTT= 73644 LenC2= 12577 LenP2D= 39092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.18D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00217 0.00288 0.00403 0.00440 0.00507 0.00651 0.00734 0.00851 0.00959 0.01026 0.01428 0.01914 0.01982 0.02244 0.02279 0.02332 0.02345 0.02405 0.02455 0.02493 0.02633 0.03461 0.03814 0.04137 0.04244 0.04301 0.04486 0.04725 0.04858 0.04931 0.05354 0.05558 0.05577 0.05588 0.05635 0.05668 0.05683 0.05716 0.05769 0.05847 0.06408 0.08306 0.08445 0.09324 0.09603 0.09691 0.12010 0.12354 0.12923 0.13005 0.13164 0.14985 0.15795 0.15935 0.15944 0.15989 0.16000 0.16004 0.16006 0.16012 0.16037 0.16073 0.16219 0.16419 0.17220 0.17882 0.18353 0.20186 0.20620 0.21827 0.22196 0.22403 0.22524 0.23411 0.23724 0.24183 0.24919 0.25008 0.25510 0.27191 0.27892 0.29082 0.29467 0.29790 0.30105 0.30587 0.31478 0.33797 0.33806 0.33937 0.33968 0.33993 0.34018 0.34065 0.34110 0.34139 0.34159 0.34175 0.34193 0.34201 0.34247 0.34274 0.34312 0.34330 0.34416 0.34664 0.34847 0.34968 0.35191 0.35426 0.35522 0.36664 0.37754 0.38592 0.41690 0.44460 0.45233 0.45835 0.46391 0.48289 0.49619 0.50377 0.53973 0.55857 0.89100 RFO step: Lambda=-4.30855634D-08. 1 2 3 0.00195483 0.00000178 0.00000000 0.00000049 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 3.45329 2.40655 2.82078 2.81851 2.81595 2.80520 2.60972 1.93255 2.57808 2.53195 2.92095 2.92201 2.09431 2.09368 2.92089 2.09236 2.09801 2.08996 2.11216 2.92225 2.09153 2.91062 2.11555 2.08764 2.91209 2.11683 2.09038 2.09019 2.08901 2.08431 2.08827 2.08671 2.08983 2.08724 2.08936 2.09004 2.85210 2.68433 2.67948 2.66452 2.07024 2.06699 2.66934 2.06395 1.96519 1.94494 1.96443 2.13494 2.04029 2.10187 2.05137 1.95855 1.92145 1.91236 1.90610 1.90873 1.85366 1.99203 1.91935 1.89291 1.89103 1.90262 1.86149 1.96043 1.89097 1.93754 1.89653 1.91719 1.85765 1.89471 1.93452 1.85266 1.96241 1.92606 1.89049 1.97233 1.94016 1.88230 1.91686 1.89063 1.85691 1.98021 1.94302 1.87534 1.91058 1.89664 1.85278 1.93707 1.92443 1.92495 1.88797 1.89980 1.88846 1.95741 1.92281 1.92547 1.88447 1.87638 1.89546 1.96085 1.92495 1.92610 1.87384 1.87403 1.90205 2.13655 2.11433 2.03230 2.17314 2.05685 2.05273 2.09102 2.11772 2.07397 2.14878 2.04428 2.09009 2.04272 2.12743 2.11300 2.04415 2.05944 2.17957 -2.61610 -0.52099 1.51286 1.44057 -2.74751 -0.71366 1.32026 -0.84436 -2.87364 -2.74675 1.37182 -0.65747 -2.78846 1.33022 -0.69155 1.26779 -0.89671 -2.91848 -2.71191 1.40778 -0.64136 0.54774 -1.61575 2.61829 -0.00765 3.13507 3.01182 -0.12864 -0.00907 3.12377 -3.14112 -0.00707 -2.75932 1.39466 -0.63481 1.39697 -0.73223 -2.76170 -0.63549 -2.76469 1.48903 1.19736 -0.89451 -2.92025 -2.95020 1.24111 -0.78463 -0.92855 -3.02043 1.23702 1.17524 -2.96118 -0.84838 -2.96327 -0.81650 1.29630 -0.94392 1.20285 -2.96753 1.12376 -3.06770 -0.98312 -1.00050 1.09122 -3.10739 -3.13357 -1.04185 1.04273 -1.08510 1.01442 3.10698 1.09225 -3.09141 -0.99885 3.11360 -1.07006 1.02250 -1.16188 0.92793 3.03048 1.02016 3.10997 -1.07067 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0.00001 0.00005 -0.00006 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00075 0.00066 0.00059 0.00091 0.00082 0.00075 0.00000 0.00005 0.00004 -0.00022 -0.00017 -0.00018 -0.00063 -0.00074 -0.00070 -0.00039 -0.00050 -0.00046 -0.00010 -0.00012 -0.00006 -0.00109 -0.00111 -0.00104 -0.00033 -0.00022 0.00069 0.00080 -0.00002 0.00004 0.00006 -0.00007 0.00116 0.00098 0.00099 0.00110 0.00093 0.00094 0.00118 0.00100 0.00101 -0.00042 -0.00026 -0.00032 -0.00036 -0.00021 -0.00027 -0.00045 -0.00029 -0.00035 -0.00035 -0.00040 -0.00030 -0.00018 -0.00023 -0.00013 -0.00021 -0.00026 -0.00015 -0.00011 -0.00007 -0.00005 -0.00001 0.00002 0.00004 -0.00018 -0.00014 -0.00013 0.00087 0.00079 0.00088 0.00082 0.00074 0.00082 0.00084 0.00076 0.00084 -0.00057 -0.00048 -0.00054 -0.00047 -0.00038 -0.00043 -0.00053 -0.00044 -0.00050 0.00011 0.00012 0.00000 0.00002 -0.00002 0.00004 -0.00003 0.00002 0.00005 0.00000 0.00007 0.00001 -0.00004 -0.00003 -0.00010 -0.00008 -0.00004 0.00010 -0.00005 0.00008 -0.00003 0.00007 0.00021 0.00008 0.00011 -0.00005 -0.00006 0.00000 -0.00006 0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00004 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00004 0.00000 -0.00004 0.00000 0.00007 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00018 -0.00020 -0.00005 0.00006 0.00004 0.00006 -0.00003 0.00000 0.00001 0.00007 0.00010 -0.00012 -0.00007 0.00004 0.00008 0.00004 0.00008 -0.00023 -0.00002 -0.00002 -0.00011 -0.00004 0.00003 0.00015 -0.00001 -0.00012 -0.00001 0.00000 0.00002 0.00013 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00021 -0.00002 -0.00011 0.00002 -0.00011 0.00000 -0.00005 -0.00001 -0.00005 0.00006 -0.00001 0.00007 -0.00003 0.00007 -0.00003 -0.00003 0.00004 -0.00001 0.00018 0.00001 -0.00016 0.00004 -0.00005 -0.00003 -0.00003 -0.00001 0.00004 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00003 0.00005 -0.00008 0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00113 0.00108 0.00098 0.00150 0.00145 0.00135 -0.00048 -0.00046 -0.00049 -0.00094 -0.00092 -0.00095 -0.00158 -0.00175 -0.00167 -0.00114 -0.00130 -0.00123 -0.00021 -0.00015 -0.00013 -0.00171 -0.00164 -0.00162 -0.00047 -0.00059 0.00107 0.00095 -0.00004 0.00001 0.00004 -0.00001 0.00143 0.00124 0.00119 0.00129 0.00110 0.00106 0.00133 0.00114 0.00110 -0.00006 0.00007 -0.00002 0.00002 0.00015 0.00007 -0.00007 0.00006 -0.00003 -0.00066 -0.00075 -0.00066 -0.00048 -0.00057 -0.00047 -0.00057 -0.00066 -0.00057 -0.00031 -0.00028 -0.00023 -0.00016 -0.00013 -0.00008 -0.00033 -0.00029 -0.00025 0.00067 0.00065 0.00066 0.00064 0.00062 0.00063 0.00068 0.00066 0.00067 -0.00145 -0.00128 -0.00140 -0.00131 -0.00113 -0.00126 -0.00136 -0.00118 -0.00131 -0.00011 -0.00003 0.00001 0.00009 0.00004 0.00010 -0.00005 0.00002 0.00000 -0.00006 0.00007 0.00002 0.00000 0.00001 -0.00007 -0.00006 -0.00002 0.00003 -0.00003 0.00003 3.45326 2.40662 2.82099 2.81860 2.81606 2.80515 2.60966 1.93256 2.57802 2.53198 2.92092 2.92200 2.09430 2.09369 2.92090 2.09236 2.09802 2.08995 2.11215 2.92227 2.09154 2.91060 2.11557 2.08760 2.91209 2.11686 2.09038 2.09019 2.08900 2.08431 2.08826 2.08672 2.08983 2.08722 2.08939 2.09004 2.85206 2.68433 2.67955 2.66450 2.07023 2.06700 2.66932 2.06396 1.96501 1.94474 1.96438 2.13499 2.04033 2.10192 2.05135 1.95856 1.92146 1.91244 1.90621 1.90861 1.85358 1.99207 1.91943 1.89295 1.89111 1.90239 1.86147 1.96041 1.89086 1.93750 1.89657 1.91733 1.85763 1.89459 1.93451 1.85265 1.96243 1.92618 1.89048 1.97229 1.94016 1.88231 1.91687 1.89064 1.85693 1.98042 1.94300 1.87523 1.91060 1.89653 1.85278 1.93702 1.92442 1.92490 1.88803 1.89979 1.88853 1.95737 1.92288 1.92544 1.88443 1.87642 1.89545 1.96103 1.92497 1.92595 1.87388 1.87397 1.90202 2.13652 2.11432 2.03234 2.17317 2.05686 2.05269 2.09102 2.11772 2.07397 2.14882 2.04433 2.09001 2.04273 2.12745 2.11296 2.04414 2.05944 2.17958 -2.61497 -0.51991 1.51384 1.44207 -2.74606 -0.71231 1.31978 -0.84482 -2.87413 -2.74769 1.37090 -0.65842 -2.79004 1.32847 -0.69323 1.26666 -0.89801 -2.91971 -2.71212 1.40764 -0.64149 0.54603 -1.61739 2.61667 -0.00812 3.13448 3.01290 -0.12769 -0.00912 3.12378 -3.14108 -0.00708 -2.75789 1.39590 -0.63362 1.39826 -0.73113 -2.76064 -0.63415 -2.76354 1.49012 1.19730 -0.89444 -2.92026 -2.95018 1.24126 -0.78456 -0.92862 -3.02037 1.23699 1.17457 -2.96194 -0.84904 -2.96374 -0.81707 1.29583 -0.94449 1.20218 -2.96810 1.12345 -3.06798 -0.98335 -1.00066 1.09109 -3.10747 -3.13390 -1.04215 1.04248 -1.08443 1.01508 3.10764 1.09289 -3.09079 -0.99822 3.11428 -1.06940 1.02317 -1.16333 0.92665 3.02908 1.01886 3.10884 -1.07192 3.03516 -1.15804 0.94438 2.74267 -0.36524 -0.39992 2.77536 -3.12273 -0.01455 -0.01474 3.09344 3.13009 -0.00259 0.01982 -3.11286 0.00040 3.13277 -3.10861 0.02375 -3.13794 0.01131 0.01280 -3.12113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.006080 0.001954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.361933e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 19 20 15 8 10 11 9 15 35 18 20 7 8 21 22 9 23 24 25 26 12 27 13 28 29 14 30 31 32 33 34 36 37 38 39 40 41 16 17 18 19 42 43 20 44 1.8274 1.2735 1.4927 1.4915 1.4901 1.4844 1.381 1.0227 1.3643 1.3399 1.5457 1.5463 1.1083 1.1079 1.5457 1.1072 1.1102 1.106 1.1177 1.5464 1.1068 1.5402 1.1195 1.1047 1.541 1.1202 1.1062 1.1061 1.1055 1.103 1.1051 1.1042 1.1059 1.1045 1.1056 1.106 1.5093 1.4205 1.4179 1.41 1.0955 1.0938 1.4126 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 10 9 9 15 18 7 7 7 8 8 21 6 6 6 9 9 23 3 3 3 6 6 25 4 4 4 7 7 12 3 3 3 13 13 28 3 3 3 14 14 30 9 9 9 32 32 33 10 10 10 36 36 37 11 11 11 39 39 40 2 2 4 15 15 17 16 16 19 5 5 16 17 17 20 1 1 5 3 3 3 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 11 15 35 35 20 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 12 27 12 27 27 13 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 4 16 16 17 18 18 19 42 42 16 43 43 20 44 44 5 19 19 112.597 111.4368 112.5536 122.3228 116.8999 120.4281 117.5351 112.2168 110.0909 109.5703 109.2117 109.362 106.2067 114.135 109.9709 108.4555 108.3481 109.0119 106.6553 112.3246 108.3447 111.0128 108.6634 109.8466 106.4353 108.559 110.8398 106.1494 112.4376 110.3549 108.3168 113.0061 111.1632 107.8478 109.8277 108.3254 106.3932 113.4577 111.327 107.4493 109.468 108.6695 106.1563 110.9858 110.2619 110.2916 108.1729 108.8505 108.2009 112.1511 110.169 110.3212 107.9719 107.5087 108.6018 112.3485 110.2917 110.3575 107.3631 107.3738 108.9794 122.4155 121.1421 116.4424 124.512 117.8488 117.6126 119.8064 121.3366 118.8298 123.1163 117.1283 119.7535 117.0392 121.8927 121.0659 117.1214 117.997 124.8802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 15 15 15 35 35 35 9 9 35 35 20 20 18 18 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 4 7 7 7 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 2 2 4 4 15 15 18 18 15 15 17 17 16 16 42 42 17 17 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 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 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 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 15 15 15 15 18 18 20 20 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 12 12 12 12 12 12 12 12 12 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 18 18 18 18 19 19 19 19 20 20 20 6 25 26 6 25 26 13 28 29 13 28 29 14 30 31 14 30 31 7 12 27 7 12 27 2 16 2 16 16 43 1 19 9 23 24 9 23 24 9 23 24 3 25 26 3 25 26 3 25 26 4 12 27 4 12 27 4 12 27 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 17 18 17 18 19 42 19 42 5 43 5 43 20 44 20 44 1 5 1 -149.8914 -29.8506 86.6805 82.5385 -157.4207 -40.8896 75.6454 -48.378 -164.6475 -157.3772 78.5994 -37.6701 -159.7673 76.216 -39.623 72.6392 -51.3775 -167.2166 -155.381 80.66 -36.7473 31.3832 -92.5758 150.0169 -0.4382 179.6265 172.5648 -7.3705 -0.5199 178.9791 -179.9732 -0.4053 -158.0977 79.9082 -36.372 80.0405 -41.9536 -158.2338 -36.4108 -158.4049 85.3149 68.6039 -51.2518 -167.318 -169.0341 71.1102 -44.9559 -53.2019 -173.0576 70.8762 67.336 -169.6634 -48.6086 -169.7827 -46.7821 74.2728 -54.0826 68.918 -170.0272 64.387 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.6329999999998 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4.028096 4.920674 4.896972 6.253743 6.191927 7.230720 3.068699 2.676620 1.778532 0.000000 10.655851 6.782397 2.119066 4.853646 9.307764 2.169924 2.727999 1.105960 4.247243 2.513452 3.377110 5.210100 2.729300 4.641112 6.111310 6.941746 6.673206 8.337068 7.871973 9.076241 2.571520 3.083246 2.741303 2.730607 0.000000 10.101264 6.758235 2.161919 5.047120 8.941129 2.194015 3.519832 1.117706 4.769361 2.983684 2.601672 6.070237 3.936398 4.126508 6.076059 6.710839 6.299297 8.080449 7.384866 8.612971 2.426793 2.595356 3.882193 3.716202 1.780984 0.000000 8.646423 2.552633 4.948685 2.083874 6.395332 2.774552 2.191844 4.282996 1.106790 6.208874 5.496667 2.166118 6.272584 6.216477 2.628371 4.083656 4.825655 5.089327 6.216423 6.823788 2.810015 2.779755 2.604758 3.094958 4.650219 4.935718 0.000000 10.822940 8.520083 2.164129 6.366756 10.089451 4.187292 4.813032 2.678601 6.233802 1.119499 2.915968 7.192316 2.189826 3.818630 7.583045 7.985791 7.271849 9.394526 8.158036 9.524415 4.820825 4.640857 5.086880 4.334983 2.577218 2.796759 6.809574 0.000000 9.618739 8.197380 2.110685 5.940471 9.136439 4.611305 4.959730 3.402551 6.150871 1.104732 2.544894 7.018450 2.159337 2.677346 7.097214 7.236307 6.348038 8.594660 7.065790 8.448339 5.520096 4.798166 5.480549 4.191279 3.592316 3.821012 6.908995 1.780954 0.000000 8.824963 7.471985 2.165517 5.608698 8.356375 3.894734 4.973082 2.880468 5.979165 2.700136 1.120177 7.287734 4.211929 2.186353 6.478782 6.530828 5.609451 7.852769 6.292279 7.660896 4.573389 3.659637 5.693737 4.705040 3.696530 2.607536 6.374031 2.712329 2.705797 0.000000 7.649861 5.731289 2.105400 4.024503 6.820998 2.788974 3.861000 2.527820 4.545775 3.402459 1.106181 5.955877 4.621193 2.165571 4.770458 4.876670 4.115499 6.204445 4.997485 6.289175 3.540300 2.162805 4.771376 3.788064 3.604839 2.557020 4.855286 3.789366 3.616663 1.779894 0.000000 8.957464 4.086248 5.294241 2.802935 6.901663 4.309328 2.815645 5.228924 2.199971 6.063991 6.212500 1.106083 5.497861 6.458113 3.709064 4.798193 5.364426 5.737296 6.623169 7.239133 4.873848 4.589242 2.971511 2.687521 5.239955 6.267590 3.096175 6.950889 6.592937 7.244091 6.058036 0.000000 10.072388 4.134315 5.889147 3.450827 7.786915 4.219037 2.845259 5.352344 2.190287 6.741568 6.871274 1.105454 6.209512 7.454013 4.210549 5.603853 6.364047 6.487676 7.717085 8.277000 4.368547 4.678090 2.522935 3.313094 5.243862 6.256925 2.502943 7.432302 7.480923 7.796608 6.562167 1.791131 0.000000 8.645069 2.830530 6.322297 2.727693 6.241956 4.770998 3.522793 6.046446 2.188805 7.349527 7.008390 1.102969 7.013251 7.313749 3.003081 4.296116 5.281316 4.950283 6.537957 6.877218 5.082104 4.826278 3.734825 3.855758 6.225626 6.938622 2.502466 8.172588 7.903737 8.038939 6.579160 1.796750 1.788925 0.000000 6.631889 3.236983 3.650729 1.022663 4.947726 3.130509 2.578043 3.986109 2.150139 4.843046 3.913816 3.045532 5.064262 3.952319 2.093694 2.617306 2.644867 3.966546 3.983541 4.911517 4.025756 2.701026 3.608465 2.350634 4.609397 4.831837 2.954073 5.759893 5.120522 5.016371 3.565559 2.999053 4.014274 3.425216 0.000000 11.244770 7.840892 2.840967 5.668646 10.050982 3.885555 3.674091 2.933888 5.123624 2.208398 4.286834 5.606957 1.105066 5.038898 7.040439 7.768120 7.408761 9.148417 8.516702 9.745913 4.515002 4.709232 3.541180 3.065969 2.164528 3.725287 5.855622 2.573667 3.098831 4.674022 4.907673 5.218255 5.640113 6.681220 5.187504 0.000000 10.065143 7.495040 2.779492 5.193414 9.080426 4.338672 3.888324 3.597735 5.044248 2.182774 4.004629 5.421415 1.104240 4.198276 6.516468 6.987420 6.486354 8.317519 7.452781 8.676629 5.255567 4.852644 4.123517 2.892836 3.316443 4.524386 5.986748 3.107590 2.505138 4.625229 4.740032 4.779621 5.749749 6.384215 4.471914 1.787048 0.000000 11.509619 9.080342 3.477374 6.791834 10.691724 5.300117 5.174593 4.141322 6.529547 2.185954 4.626076 6.982716 1.105890 4.992612 8.126935 8.598004 7.997502 9.962319 8.901534 10.198233 6.051824 5.925357 5.219582 4.359430 3.618308 4.770868 7.358879 2.512127 2.490350 4.847126 5.526737 6.415709 7.151817 8.004741 6.104118 1.783113 1.794830 0.000000 7.787960 7.712092 2.885402 5.649423 7.723217 5.115833 5.561729 4.317130 6.351200 2.940332 2.211128 7.347520 4.047505 1.104522 6.501749 6.209510 5.041464 7.443583 5.432529 6.834577 6.105131 4.823085 6.392305 4.848076 4.951232 4.630230 7.068375 3.590031 2.129565 2.545402 3.103356 6.969755 8.058387 8.017445 4.737360 4.943135 3.967091 4.510519 0.000000 6.517366 6.019045 2.753699 4.027458 6.080489 4.262804 4.497658 4.012624 4.947135 3.502008 2.186075 5.938064 4.352093 1.105641 4.780654 4.452718 3.344493 5.705526 3.938763 5.323851 5.312569 3.770963 5.481785 3.850097 4.788178 4.549548 5.673860 4.383557 3.129712 3.108057 2.547785 5.624922 6.773354 6.476120 3.098365 5.042864 3.970403 5.120458 1.780811 0.000000 6.578384 7.009357 3.479423 5.302389 6.623989 5.054228 5.736481 4.610249 6.240930 4.145100 2.187186 7.432920 5.393239 1.106002 5.842158 5.327103 4.055529 6.462298 4.284639 5.675176 5.943629 4.409495 6.715983 5.282702 5.522682 4.728125 6.761313 4.676118 3.638719 2.534988 2.469705 7.263641 8.231358 7.940625 4.528565 6.102798 5.303297 6.040260 1.781225 1.800303 0.000000 4.947843 4.076572 4.135982 2.731885 3.918992 4.261834 4.382182 4.804592 4.092571 5.347887 3.576033 5.134474 6.051235 3.100010 2.862006 2.199222 1.095524 3.436797 2.162874 3.402399 5.132180 3.393241 5.485586 4.146185 5.712536 5.323428 4.577719 6.184590 5.282876 4.555101 3.108801 5.116329 6.116640 5.317922 2.161144 6.446664 5.566179 6.998482 4.048483 2.342396 3.154717 0.000000 4.815520 2.556062 7.910021 4.017072 2.102019 6.805872 6.417793 8.039704 5.083914 9.222788 7.676999 5.386393 9.551719 7.448471 2.693417 2.178588 3.425696 1.093803 3.872216 3.291561 7.224384 6.040867 7.243163 6.635275 8.782551 8.607196 5.038039 10.073008 9.376547 8.650577 6.945929 5.764777 6.313254 4.676556 4.489067 9.635971 8.903536 10.579089 8.372186 6.611623 7.439847 4.355572 0.000000 2.913995 5.836404 6.163709 5.073856 3.414690 6.706158 6.885939 7.060177 6.518876 7.140148 5.246580 7.396911 7.960473 4.214253 4.778247 3.452240 2.192777 3.870011 1.092197 2.186418 7.548629 5.780623 7.985456 6.551763 8.003358 7.432076 6.955775 7.942219 6.741857 5.974258 4.933178 7.280304 8.445016 7.391081 4.533656 8.561972 7.431082 8.749430 4.903402 3.665904 3.702394 2.515628 4.962945 0.000000 0.3938267 0.1424253 0.1118826 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= 245 245 245 245 245 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= 14878 NPrTT= 73644 LenC2= 12831 LenP2D= 39806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.23D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 248 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1283.83345277999 -1283.12414747582 0.709305304172 -1283.87967986647 -0.755532390656 -1284.22928405263 -0.349604186158 -1284.25746436052 -0.028180307889 -1284.30753904258 -0.050074682060 -1284.31123340723 -0.003694364654 -1284.31201365333 -0.000780246099 -1284.31209873800 -0.000085084661 -1284.31210251497 -0.000003776977 -1284.31227645588 -0.000173940906 -1284.31227634320 0.000000112683 -1284.31227681529 -0.000000472099 -1284.31227697111 -0.000000155819 -1284.31227700981 -0.000000038695 -1284.31227701375 -0.000000003946 -1284.31227701406 -0.000000000310 -1284.31227701403 0.000000000034 -1284.31227701407 -0.000000000043 -1284.31227701 19 1.280396884078e+03 -6.326397851553e+03 2.103935959940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795854. IVT= 218830 IEndB= 218830 NGot= 4160749568 MDV= 3619440883 LenX= 3619440883 LenY= 3619374906 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.40925869e+00 1.11498934e+00 3.50054310e-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 17 8 7 7 7 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 1 0.031909064 0.035911416 0.002131165 0.005178597 -0.057616396 -0.022579590 -0.000696426 0.002256394 0.003169317 0.010429721 0.006447553 -0.007947352 0.003703374 0.003577322 0.000456642 -0.003983425 -0.013288786 -0.006177634 0.010883482 0.005806869 -0.003255056 0.015058986 -0.010289951 -0.000708982 -0.014018510 -0.013891591 0.001784277 -0.011285379 -0.009318633 0.012848073 0.002279296 0.003306042 0.018691701 0.002128994 -0.007248390 0.005620790 -0.012581013 -0.000867316 -0.004139938 0.001717717 0.013171366 0.003925663 -0.008252438 0.037314927 0.019925409 -0.039692597 -0.018031404 0.003028365 -0.004157764 0.029532945 -0.000075026 0.036974865 -0.010257573 0.000935394 -0.010945776 0.018590247 -0.000223988 -0.002039970 -0.031333926 -0.000807346 0.001027411 -0.004629129 -0.005955805 0.004178488 0.004740133 0.001536768 -0.003449771 -0.003706207 0.000983226 -0.004233019 0.004688599 0.005458135 -0.006367793 -0.001354775 0.002327730 -0.002272238 0.007538446 -0.013568371 0.003957812 -0.002296654 -0.005653411 -0.000531034 0.009771975 -0.011674479 0.004309862 0.005053272 0.004455143 0.001167731 0.007552100 -0.012945021 0.004749994 -0.008683635 -0.004107983 -0.001959596 0.004474602 0.005401863 -0.005013554 -0.004593632 0.000614322 0.004892381 -0.002958642 -0.000725654 0.001239968 0.004264264 0.003473044 -0.000518441 -0.004446775 -0.004633345 0.003024838 -0.003573474 0.003795755 -0.006398022 0.002554403 0.000760732 -0.005163207 0.003423447 0.001561191 -0.002123207 -0.004693077 0.003241403 0.005392765 0.004775279 0.001289596 -0.006506379 -0.000384538 -0.001058057 -0.003128673 -0.007612699 -0.001130849 0.001112884 0.006325603 -0.000047815 0.057616396 0.011704483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1284.34227180574 -1284.34230304067 -0.000031234936 -1284.34230303374 0.000000006937 -1284.34230316350 -0.000000129762 -1284.34230317342 -0.000000009924 -1284.34230317981 -0.000000006388 -1284.34230318012 -0.000000000305 -1284.34230318017 -0.000000000056 -1284.34230318015 0.000000000025 -1284.34230318 9 1.278864382478e+03 -6.327263941166e+03 2.105371308301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795854. IVT= 218830 IEndB= 218830 NGot= 4160749568 MDV= 3619440883 LenX= 3619440883 LenY= 3619374906 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= 32896 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.706310 -18.737541 -14.033328 -14.025840 -13.996749 -10.010747 -10.007378 -9.959226 -9.952272 -9.946147 -9.946081 -9.945018 -9.930452 -9.926551 -9.925632 -9.900694 -9.900024 -9.899677 -9.891487 -9.887291 -9.185300 -7.011015 -6.997723 -6.996713 -0.951110 -0.904075 -0.852511 -0.842728 -0.783133 -0.765144 -0.729904 -0.706213 -0.697429 -0.689031 -0.656766 -0.614092 -0.606825 -0.594927 -0.571288 -0.563951 -0.545515 -0.540294 -0.508468 -0.499500 -0.467220 -0.451377 -0.440279 -0.434774 -0.432140 -0.417891 -0.412760 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3.507507 4.001575 5.160820 16.518979 16.519528 16.578341 34.857415 57.409119 57.408069 57.408038 57.411148 57.408392 57.403139 57.404553 57.408461 57.385684 57.386178 57.384306 57.389244 57.389748 57.377719 57.386743 80.071152 80.071325 80.072146 105.844255 561.919124 1.278864382478D+03 PT7134.700S Wed Jun 7 03:50:44 2017 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 Cl O N N N 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 H 0.042185 -0.234748 -0.050079 -0.397653 0.062757 -0.466166 -0.410879 -0.386606 -0.018570 -0.309103 -0.317385 -0.717056 -0.747648 -0.743413 0.160645 0.294025 -0.283838 -0.483665 -0.161724 -0.286421 0.217365 0.225090 0.207793 0.222020 0.224627 0.198694 0.244945 0.179002 0.227666 0.194539 0.194569 0.201228 0.217001 0.250763 0.296992 0.226969 0.232593 0.221024 0.228695 0.233506 0.212225 0.241518 0.295928 0.260588 0.00000 -10.01075 -10.00738 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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 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 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74385 1.22400 0.97483 1.01010 1.09288 0.91609 1.79517 1.79108 1.80100 0.22781 0.22815 0.22793 0.82774 0.77510 0.89561 0.80995 0.72749 0.95372 1.13252 0.85919 0.97215 0.86556 1.25027 1.09008 1.03421 0.41974 0.28357 0.36590 1.15944 0.83087 0.83072 0.76822 0.99157 0.94015 1.06411 0.16180 0.11832 0.25210 1.15919 0.83109 0.82485 0.72949 0.97363 1.00702 1.12259 0.10889 0.23212 0.41980 1.15972 0.83036 0.88756 0.73258 1.16240 0.92872 0.84676 0.26258 -0.15584 0.26966 1.17430 0.81417 0.72434 0.62279 0.89099 0.88430 0.88200 0.12457 0.14036 0.13436 1.17428 0.81416 0.72211 0.64448 0.86567 0.90724 0.89064 0.12000 0.15853 0.13959 1.17436 0.81419 0.73089 0.64735 0.90578 0.84827 0.86768 0.14746 0.09178 0.14397 1.17438 0.81414 0.73443 0.55128 0.83963 0.81241 0.92878 0.01627 0.00796 0.11389 1.17435 0.81426 0.73396 0.61520 0.82617 0.90314 0.89232 0.08583 0.14536 0.12120 1.17436 0.81425 0.73333 0.61679 0.88934 0.85004 0.88158 0.13827 0.08905 0.13847 1.17425 0.81429 0.72517 0.69691 0.93641 0.89072 0.88183 0.24703 0.17532 0.16484 1.17426 0.81434 0.72696 0.67854 0.91639 0.89664 0.89134 0.21464 0.17957 0.18180 1.17426 0.81433 0.72627 0.68410 0.90494 0.90558 0.89352 0.21474 0.18902 0.17343 1.17450 0.81402 0.78756 0.24901 0.85810 0.87641 0.76673 0.07468 0.06733 0.15871 1.17435 0.81388 0.75318 0.47753 0.91877 0.90443 0.78529 -0.12129 -0.19126 0.22546 1.17441 0.81395 0.75691 0.54397 0.94252 0.91565 0.74594 0.16782 -0.02648 0.22711 1.17443 0.81400 0.76727 0.56732 0.90311 0.93623 0.73545 0.16725 0.19816 0.19276 1.17438 0.81410 0.75572 0.49781 0.89053 0.95250 0.77545 -0.10637 0.17790 0.21679 1.17446 0.81413 0.75881 0.58616 0.87332 0.84283 0.80827 0.15662 0.01926 0.22144 0.51329 0.27653 0.51388 0.27914 0.51349 0.28032 0.50956 0.27266 0.51726 0.28369 0.51357 0.28299 0.51255 0.24684 0.51264 0.29709 0.51834 0.27915 0.51166 0.29675 0.51808 0.27312 0.50998 0.28820 0.50983 0.27621 0.50864 0.23506 0.49535 0.19687 0.51232 0.27883 0.50928 0.27032 0.50925 0.27861 0.51209 0.26854 0.51096 0.28672 0.50904 0.27765 0.51502 0.24560 0.50928 0.19748 0.50973 0.22862 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 Cl O N N N 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 H -0.022509 -0.273192 -0.117291 -0.408666 0.075508 -0.392167 -0.436707 -0.371715 0.006837 -0.311788 -0.325478 -0.706779 -0.674490 -0.680194 0.172939 0.259672 -0.261796 -0.455986 -0.148810 -0.255287 0.210186 0.206976 0.206182 0.217774 0.199047 0.203439 0.240612 0.190265 0.202508 0.191587 0.208803 0.201814 0.213954 0.256301 0.307779 0.208848 0.220400 0.212149 0.219369 0.202328 0.213309 0.239383 0.293240 0.261646 0.00000 -2.99992689e+00 6.89667639e-01 7.72195530e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6251 1.7530 0.0196 7.8240 -147.1819 -130.8160 -130.3278 -1.3722 -0.6662 -3.5714 -11.0733 5.2926 5.7807 -1.3722 -0.6662 -3.5714 -160.0888 -81.7745 -79.9857 -38.8264 -62.1873 -49.6875 -5.9312 -35.1297 -21.4987 -17.8513 -8973.2271 -3374.4633 -756.0764 -791.1696 -589.3324 -503.4139 -172.4471 -459.5017 -159.0123 -2023.2002 -1560.8827 -702.2882 -87.9804 -144.3322 -192.0742 0 -1284.3423032 3.745E-9 1.731E-5 -8.2327569,3.9349137,4.2978433,-1.0201843,-0.4952789,-2.6552693 C01 [X(C15H24Cl1N3O1)] -2.9999269 0.6896676 0.007722 @ -0.000006013 -0.000011745 -0.000006789 0.000018607 -0.000034801 -0.000035245 0.000024787 0.000017825 0.000027181 0.000012145 -0.000046866 0.000027387 -0.000018673 -0.000051138 -0.000015073 -0.000014962 -0.000005874 0.000044936 0.000004534 -0.000009441 -0.000030148 0.000003332 -0.000017809 -0.000036541 -0.000020425 0.000024007 -0.000015726 -0.000000954 0.000005274 -0.000005387 -0.000019302 -0.000008346 0.000002200 0.000002478 -0.000014781 -0.000001254 0.000005715 0.000003402 0.000010133 -0.000032640 -0.000002315 0.000002161 -0.000029166 0.000065904 0.000024596 -0.000042459 -0.000004464 -0.000011262 -0.000001240 -0.000008483 -0.000010437 0.000068970 0.000044085 0.000007112 0.000007510 -0.000012899 -0.000000857 -0.000012048 0.000039471 0.000000901 0.000000334 0.000000819 -0.000004446 -0.000000475 -0.000006293 -0.000017021 -0.000004110 0.000003068 0.000005383 -0.000001175 0.000002775 0.000009730 0.000000485 0.000006062 0.000007664 -0.000006736 0.000008023 0.000001626 0.000016026 -0.000001200 0.000003651 -0.000005086 0.000005148 0.000009479 0.000003688 -0.000004345 0.000002002 -0.000003813 -0.000000861 0.000002608 0.000000532 0.000013450 0.000014359 0.000008618 0.000000809 -0.000000731 0.000001545 0.000004757 -0.000005314 0.000006485 0.000004784 -0.000004611 0.000001158 0.000010627 -0.000020951 0.000016556 -0.000004065 -0.000000349 -0.000004827 -0.000009546 0.000009909 -0.000002948 -0.000005323 0.000004796 0.000013020 0.000003341 0.000005802 0.000008894 -0.000007852 0.000016129 0.000002442 0.000003695 -0.000007726 0.000003759 0.000001474 0.000002647 -0.000005925 -0.000004097 -0.000009994 0.000001358 0.000003744 -0.000002529 273.6329999999998 AuxInfo=1/0/N:13,14,12,10,11,6,7,17,19,8,18,9,16,20,15,1,5,4,3,2/E:(1,2)(4,5)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,17.2,20.1/rA:44ClO1NNN2CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s6;s4s7;s3;s3;s9;s10;s11;s2s4;s15;s16;s5s16;s17;s1s5s19;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s4;s13;s13;s13;s14;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000073450 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H24ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.6329999999998 0 1 AuxInfo=1/0/N:13,14,12,10,11,6,7,17,19,8,18,9,16,20,15,1,5,4,3,2/E:(1,2)(4,5)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,17.2,20.1/rA:44ClO1NNN2CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s6;s4s7;s3;s3;s9;s10;s11;s2s4;s15;s16;s5s16;s17;s1s5s19;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s4;s13;s13;s13;s14;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30920.inp" -scrdir="/scratch/" chk=000073450-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 000073450 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 35 16 14 14 14 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 1 34.9688527 15.9949146 14.0030740 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 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 1.0078250 3 0 2 2 2 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 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| 0.000292 0.000062 0.082078 0.025808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.090158e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1658.6859671353 256 588 256 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 273.6329999999998 AuxInfo=1/0/N:13,14,12,10,11,6,7,17,19,8,18,9,16,20,15,1,5,4,3,2/E:(1,2)(4,5)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,17.2,20.1/rA:44ClO1NNN2CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s6;s4s7;s3;s3;s9;s10;s11;s2s4;s15;s16;s5s16;s17;s1s5s19;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s4;s13;s13;s13;s14;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.766211 0.000000 8.955703 6.412842 0.000000 6.893071 2.326903 4.260020 0.000000 2.714218 4.220981 7.995723 4.879308 0.000000 9.101979 4.741223 2.524388 3.076306 7.486579 0.000000 9.121686 4.292540 3.128939 2.460337 7.302517 1.545699 0.000000 9.717389 6.167246 1.492693 4.259410 8.444747 1.546263 2.566618 0.000000 8.365367 2.863023 4.338211 1.484449 6.247363 2.594620 1.545670 3.926355 0.000000 9.991421 7.772715 1.491492 5.534788 9.222569 3.793277 4.174620 2.482662 5.509402 0.000000 8.097162 6.507669 1.490138 4.556384 7.453066 3.216114 4.107974 2.464652 5.012664 2.479910 0.000000 8.992288 3.365245 5.447581 2.495636 6.750780 3.957385 2.570016 5.128859 1.546388 6.397503 6.287235 0.000000 10.700363 7.995473 2.528347 5.717719 9.741563 4.231762 4.095176 3.170704 5.452866 1.540235 3.822026 5.994680 0.000000 7.127146 6.755246 2.534451 4.798133 6.869106 4.381386 4.928801 3.825272 5.586435 3.145263 1.541013 6.704884 4.312707 0.000000 6.089802 1.273493 5.434909 1.381005 3.789872 4.160246 3.740102 5.426025 2.510581 6.772128 5.463775 3.254633 7.058137 5.566645 0.000000 4.585714 2.426456 5.833585 2.457913 2.446506 5.092589 4.861504 6.131663 3.859325 7.132727 5.536835 4.575314 7.581999 5.276282 1.509267 0.000000 4.087745 3.707599 5.201570 2.968514 2.824136 5.058555 5.048203 5.781138 4.439203 6.419906 4.657109 5.325906 7.045835 4.130524 2.593267 1.420485 0.000000 3.988009 2.866581 7.246709 3.709528 1.364262 6.435515 6.156822 7.531101 4.993313 8.533865 6.890447 5.480771 8.959830 6.532662 2.507539 1.417918 2.428031 0.000000 2.785345 4.854480 6.212004 4.364186 2.440315 6.363136 6.421206 6.945829 5.841709 7.318573 5.454405 6.656097 8.029955 4.631574 3.865950 2.448887 1.410005 2.778805 0.000000 1.827400 4.985993 7.528629 5.092659 1.339853 7.420821 7.374947 8.164471 6.555609 8.670754 6.820632 7.207625 9.308778 6.043302 4.263417 2.758351 2.407129 2.312243 1.412551 0.000000 9.824737 4.975367 3.461141 3.746982 8.083129 1.108259 2.189592 2.178752 3.018370 4.625258 4.075282 4.322897 5.032853 5.355563 4.654955 5.716710 5.838277 6.973806 7.150170 8.123064 0.000000 8.128732 4.189143 2.724596 2.647106 6.577137 1.107925 2.182646 2.180449 2.684363 4.179514 2.899148 4.200603 4.851046 3.919905 3.512884 4.259022 4.155787 5.593782 5.424208 6.471292 1.772326 0.000000 10.186986 4.975715 3.779996 3.405435 8.283361 2.187280 1.107227 2.983737 2.166220 4.574546 4.938572 2.694920 4.224734 5.856597 4.618201 5.850586 6.128241 7.087165 7.507985 8.425320 2.422034 3.075685 0.000000 8.906448 4.807019 2.663929 2.648134 7.293358 2.169854 1.110217 2.624869 2.177090 3.517036 3.771176 2.881529 3.287297 4.360969 4.028097 4.920674 4.896973 6.253744 6.191927 7.230720 3.068699 2.676619 1.778532 0.000000 10.655850 6.782397 2.119066 4.853646 9.307764 2.169924 2.727999 1.105960 4.247242 2.513452 3.377109 5.210099 2.729300 4.641113 6.111310 6.941746 6.673205 8.337068 7.871972 9.076241 2.571520 3.083245 2.741303 2.730606 0.000000 10.101263 6.758234 2.161919 5.047120 8.941130 2.194015 3.519832 1.117706 4.769361 2.983684 2.601672 6.070237 3.936398 4.126508 6.076058 6.710839 6.299297 8.080449 7.384866 8.612971 2.426793 2.595356 3.882193 3.716201 1.780983 0.000000 8.646422 2.552633 4.948685 2.083874 6.395332 2.774551 2.191844 4.282996 1.106789 6.208874 5.496667 2.166118 6.272584 6.216478 2.628370 4.083656 4.825655 5.089327 6.216422 6.823788 2.810015 2.779755 2.604758 3.094958 4.650219 4.935718 0.000000 10.822940 8.520083 2.164130 6.366756 10.089452 4.187293 4.813032 2.678601 6.233802 1.119499 2.915968 7.192316 2.189826 3.818630 7.583045 7.985791 7.271849 9.394526 8.158036 9.524415 4.820825 4.640857 5.086881 4.334982 2.577218 2.796759 6.809574 0.000000 9.618739 8.197381 2.110685 5.940472 9.136440 4.611306 4.959730 3.402551 6.150872 1.104732 2.544895 7.018450 2.159336 2.677346 7.097215 7.236308 6.348039 8.594660 7.065791 8.448339 5.520097 4.798166 5.480549 4.191280 3.592317 3.821012 6.908995 1.780955 0.000000 8.824963 7.471985 2.165517 5.608699 8.356376 3.894735 4.973082 2.880468 5.979166 2.700136 1.120177 7.287735 4.211929 2.186354 6.478782 6.530829 5.609451 7.852769 6.292279 7.660896 4.573389 3.659637 5.693738 4.705040 3.696530 2.607536 6.374031 2.712329 2.705797 0.000000 7.649860 5.731288 2.105400 4.024503 6.820998 2.788974 3.861000 2.527820 4.545775 3.402459 1.106181 5.955876 4.621193 2.165572 4.770458 4.876670 4.115499 6.204445 4.997485 6.289175 3.540299 2.162804 4.771376 3.788064 3.604839 2.557020 4.855286 3.789366 3.616664 1.779894 0.000000 8.957463 4.086248 5.294241 2.802935 6.901663 4.309327 2.815645 5.228924 2.199971 6.063990 6.212500 1.106083 5.497862 6.458113 3.709064 4.798193 5.364426 5.737296 6.623168 7.239132 4.873848 4.589242 2.971510 2.687521 5.239954 6.267589 3.096175 6.950889 6.592938 7.244091 6.058036 0.000000 10.072387 4.134315 5.889147 3.450827 7.786915 4.219037 2.845259 5.352343 2.190287 6.741567 6.871274 1.105454 6.209512 7.454013 4.210549 5.603853 6.364047 6.487675 7.717084 8.277000 4.368547 4.678090 2.522935 3.313094 5.243861 6.256924 2.502943 7.432302 7.480924 7.796608 6.562167 1.791131 0.000000 8.645068 2.830530 6.322298 2.727693 6.241957 4.770998 3.522793 6.046446 2.188806 7.349527 7.008391 1.102970 7.013251 7.313750 3.003081 4.296116 5.281317 4.950282 6.537957 6.877218 5.082104 4.826279 3.734826 3.855759 6.225626 6.938622 2.502466 8.172588 7.903738 8.038939 6.579160 1.796750 1.788925 0.000000 6.631888 3.236984 3.650729 1.022664 4.947726 3.130509 2.578043 3.986109 2.150140 4.843046 3.913817 3.045532 5.064263 3.952319 2.093694 2.617306 2.644867 3.966546 3.983540 4.911517 4.025756 2.701026 3.608466 2.350635 4.609397 4.831837 2.954073 5.759893 5.120522 5.016371 3.565559 2.999053 4.014274 3.425217 0.000000 11.244770 7.840892 2.840968 5.668647 10.050982 3.885556 3.674091 2.933889 5.123624 2.208398 4.286835 5.606957 1.105066 5.038899 7.040439 7.768121 7.408761 9.148418 8.516702 9.745914 4.515002 4.709233 3.541180 3.065969 2.164529 3.725288 5.855623 2.573668 3.098832 4.674023 4.907674 5.218255 5.640113 6.681220 5.187504 0.000000 10.065142 7.495040 2.779492 5.193415 9.080426 4.338673 3.888324 3.597735 5.044248 2.182774 4.004629 5.421415 1.104241 4.198276 6.516468 6.987420 6.486354 8.317519 7.452781 8.676629 5.255567 4.852644 4.123518 2.892836 3.316443 4.524386 5.986748 3.107590 2.505138 4.625229 4.740032 4.779621 5.749749 6.384215 4.471914 1.787048 0.000000 11.509619 9.080342 3.477375 6.791835 10.691725 5.300118 5.174593 4.141322 6.529547 2.185954 4.626076 6.982716 1.105890 4.992612 8.126935 8.598005 7.997503 9.962319 8.901534 10.198233 6.051824 5.925357 5.219582 4.359430 3.618308 4.770868 7.358880 2.512127 2.490350 4.847126 5.526737 6.415709 7.151817 8.004742 6.104118 1.783113 1.794831 0.000000 7.787959 7.712092 2.885402 5.649423 7.723217 5.115832 5.561729 4.317129 6.351200 2.940331 2.211127 7.347519 4.047504 1.104521 6.501749 6.209510 5.041463 7.443583 5.432528 6.834576 6.105131 4.823084 6.392305 4.848075 4.951231 4.630230 7.068374 3.590031 2.129565 2.545402 3.103356 6.969754 8.058387 8.017445 4.737360 4.943136 3.967091 4.510519 0.000000 6.517365 6.019046 2.753699 4.027459 6.080490 4.262805 4.497658 4.012624 4.947135 3.502007 2.186075 5.938064 4.352093 1.105641 4.780654 4.452719 3.344494 5.705527 3.938763 5.323851 5.312569 3.770963 5.481786 3.850097 4.788178 4.549548 5.673860 4.383557 3.129712 3.108057 2.547785 5.624922 6.773354 6.476121 3.098366 5.042864 3.970403 5.120458 1.780810 0.000000 6.578383 7.009357 3.479423 5.302390 6.623989 5.054228 5.736481 4.610249 6.240931 4.145100 2.187186 7.432920 5.393239 1.106002 5.842158 5.327104 4.055529 6.462298 4.284639 5.675176 5.943629 4.409495 6.715984 5.282702 5.522683 4.728125 6.761313 4.676118 3.638719 2.534989 2.469706 7.263641 8.231358 7.940626 4.528566 6.102798 5.303297 6.040261 1.781224 1.800303 0.000000 4.947842 4.076572 4.135981 2.731885 3.918993 4.261834 4.382182 4.804591 4.092571 5.347886 3.576033 5.134474 6.051234 3.100010 2.862007 2.199223 1.095525 3.436798 2.162874 3.402399 5.132179 3.393240 5.485586 4.146185 5.712535 5.323427 4.577719 6.184589 5.282876 4.555101 3.108801 5.116329 6.116640 5.317923 2.161144 6.446665 5.566178 6.998482 4.048482 2.342397 3.154717 0.000000 4.815519 2.556063 7.910021 4.017072 2.102020 6.805871 6.417793 8.039703 5.083915 9.222787 7.676999 5.386393 9.551719 7.448471 2.693417 2.178588 3.425696 1.093803 3.872216 3.291561 7.224384 6.040867 7.243163 6.635275 8.782550 8.607195 5.038038 10.073008 9.376548 8.650578 6.945929 5.764776 6.313253 4.676556 4.489067 9.635971 8.903536 10.579089 8.372185 6.611623 7.439848 4.355572 0.000000 2.913995 5.836404 6.163708 5.073855 3.414690 6.706158 6.885938 7.060176 6.518876 7.140147 5.246579 7.396910 7.960473 4.214253 4.778247 3.452239 2.192777 3.870011 1.092197 2.186417 7.548628 5.780622 7.985456 6.551763 8.003357 7.432076 6.955775 7.942219 6.741857 5.974258 4.933178 7.280303 8.445016 7.391080 4.533655 8.561972 7.431081 8.749431 4.903401 3.665904 3.702394 2.515628 4.962944 0.000000 C15H24ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:13,14,12,10,11,6,7,17,19,8,18,9,16,20,15,1,5,4,3,2/E:(1,2)(4,5)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,17.2,20.1/rA:44ClO1NNN2CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s6;s4s7;s3;s3;s9;s10;s11;s2s4;s15;s16;s5s16;s17;s1s5s19;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s4;s13;s13;s13;s14;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3938267 0.1424253 0.1118826 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= 14878 NPrTT= 73644 LenC2= 12831 LenP2D= 39806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.23D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 248 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1283.89803953091 -1283.12531902322 0.772720507695 -1283.89738228899 -0.772063265773 -1284.26848036411 -0.371098075119 -1284.28737002510 -0.018889660986 -1284.33785909642 -0.050489071324 -1284.34150501929 -0.003645922872 -1284.34233723170 -0.000832212404 -1284.34241649564 -0.000079263941 -1284.34242199594 -0.000005500307 -1284.34233265865 0.000089337292 -1284.34232837935 0.000004279306 -1284.34233372006 -0.000005340714 -1284.34233363703 0.000000083028 -1284.34233381819 -0.000000181154 -1284.34233383237 -0.000000014182 -1284.34233383289 -0.000000000521 -1284.34233383287 0.000000000016 -1284.34233383293 -0.000000000056 -1284.34233383 19 1.278864396169e+03 -6.327264042128e+03 2.105371344991e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549796282. IVT= 219258 IEndB= 219258 NGot= 4160749568 MDV= 3619440455 LenX= 3619440455 LenY= 3619374478 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= 32896 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= 4160748868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589894. 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= 32896 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= 1.41D-14 1.00D-09 XBig12= 3.66D+02 9.16D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.33D+02 2.54D+00. 132 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 7.23D-01 1.40D-01. 132 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 8.95D-04 5.70D-03. 66 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.65D-07 3.33D-05. 7 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 1.30D-11 4.10D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.98D-15 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 603 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.811 25.520 216.262 2.840 -5.036 131.837 403.536 32.978 396.508 5.378 -28.950 216.516 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3047S Wed Jun 7 03:57:20 2017 -100.70630 -18.73754 -14.03331 -14.02584 -13.99675 -10.01075 -10.00738 -9.95923 -9.95228 -9.94616 -9.94608 -9.94502 -9.93045 -9.92656 -9.92563 -9.90069 -9.90002 -9.89967 -9.89149 -9.88729 -9.18529 -7.01101 -6.99772 -6.99671 -0.95111 -0.90408 -0.85251 -0.84273 -0.78313 -0.76515 -0.72990 -0.70621 -0.69743 -0.68903 -0.65677 -0.61409 -0.60682 -0.59493 -0.57128 -0.56395 -0.54551 -0.54029 -0.50847 -0.49950 -0.46722 -0.45138 -0.44028 -0.43477 -0.43214 -0.41789 -0.41276 -0.40241 -0.39889 -0.39572 -0.38675 -0.38412 -0.37529 -0.36994 -0.36261 -0.35647 -0.34975 -0.34455 -0.33695 -0.33557 -0.33024 -0.32191 -0.31803 -0.31214 -0.30378 -0.29765 -0.29472 -0.29004 -0.28842 -0.28235 -0.27282 -0.24200 -0.23270 -0.22330 -0.20817 -0.17282 -0.09225 -0.08179 -0.01964 -0.00837 0.02557 0.06611 0.06640 0.07242 0.07711 0.08329 0.08677 0.10059 0.10317 0.11008 0.11057 0.11776 0.12296 0.12518 0.12862 0.13712 0.14091 0.14254 0.14774 0.14953 0.15834 0.16166 0.16460 0.16628 0.17254 0.17564 0.17719 0.18034 0.18428 0.19235 0.19731 0.19865 0.20456 0.21073 0.22186 0.22672 0.22856 0.23765 0.24131 0.24478 0.25285 0.26174 0.26361 0.26776 0.27141 0.28744 0.29373 0.29913 0.30507 0.30897 0.31141 0.31506 0.32534 0.33073 0.33247 0.33712 0.34492 0.35872 0.36405 0.37080 0.37353 0.37411 0.38239 0.38687 0.39418 0.40015 0.41021 0.41592 0.42154 0.42314 0.43235 0.43700 0.44551 0.45437 0.45643 0.46742 0.47479 0.47854 0.49067 0.49772 0.50787 0.52627 0.53029 0.54509 0.56080 0.58256 0.59606 0.61436 0.62460 0.62602 0.64340 0.65527 0.68430 0.68649 0.70115 0.70959 0.73042 0.74730 0.78501 0.79093 0.79977 0.82652 0.84530 0.84882 0.86681 0.88526 0.88563 0.89836 0.91044 0.92112 0.93493 0.96131 0.96885 0.97709 0.98611 0.98714 1.00626 1.02026 1.02953 1.03863 1.05057 1.06389 1.06675 1.07994 1.09549 1.09728 1.10947 1.11040 1.12519 1.13266 1.15503 1.16614 1.18639 1.21917 1.23515 1.24070 1.25833 1.27013 1.28736 1.31673 1.33949 1.37635 1.39494 1.43058 1.46175 1.49394 1.51724 1.70342 5.87161 5.89537 5.90632 8.80420 22.28449 22.44673 22.47944 22.50843 22.54715 22.55760 22.57312 22.58101 22.62350 22.63373 22.63563 22.64286 22.65991 22.68308 22.72024 31.49614 31.50886 31.53335 41.56270 217.70502 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 Cl O N N N 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 H -0.022490 -0.273140 -0.117243 -0.408601 0.075440 -0.391964 -0.437057 -0.371579 0.006784 -0.311815 -0.325589 -0.706802 -0.674599 -0.680114 0.172898 0.259545 -0.261783 -0.455859 -0.148804 -0.255217 0.210152 0.206933 0.206235 0.217866 0.199013 0.203424 0.240643 0.190221 0.202533 0.191603 0.208815 0.201833 0.213972 0.256316 0.307745 0.208871 0.220432 0.212168 0.219365 0.202320 0.213289 0.239382 0.293197 0.261664 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 Cl O N N N C C C C C C C C C C C C C C C -0.022490 -0.273140 -0.117243 -0.100856 0.075440 0.025120 -0.012957 0.030858 0.247427 0.080939 0.074829 -0.034681 -0.033127 -0.045139 0.172898 0.259545 -0.022402 -0.162662 0.112860 -0.255217 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