Gaussian 09 GINC-KIMIK2028 CBGUSER 000044146 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 297.7172999999998 1 1 AuxInfo=1/0/N:9,10,19,21,15,17,20,16,7,6,14,18,11,5,8,13,12,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,17.3,20.4/rA:40ClSN4CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s3;s5;s2s8;s2s11;s8;s11;s12;s13;s1s14;s15;s16s18;s17s19;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1025.inp" -scrdir="/scratch/" chk=000044146.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000044146 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 35 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 19 20 21 18 12 13 4 6 9 10 5 8 22 7 11 23 7 24 25 26 27 12 14 28 29 30 31 32 33 13 15 16 17 18 34 19 35 20 36 21 37 20 21 38 39 40 1.7203 1.7936 1.7912 1.5998 1.5579 1.5231 1.5253 1.5432 1.5286 1.1015 1.5242 1.5087 1.0993 1.5158 1.0943 1.0957 1.0947 1.0965 1.4129 1.414 1.0933 1.0948 1.0904 1.0944 1.0933 1.0929 1.4102 1.4016 1.4117 1.4003 1.3953 1.0871 1.3966 1.0858 1.3914 1.0892 1.3929 1.0874 1.3838 1.3917 1.0862 1.0864 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 6 6 9 3 3 3 5 5 8 4 4 4 7 7 11 3 3 3 7 7 24 5 5 5 6 6 26 4 4 12 3 3 3 28 28 29 3 3 3 31 31 32 5 5 13 2 2 8 2 2 11 8 8 18 11 11 19 12 12 20 13 13 21 1 1 14 15 15 21 16 16 18 17 17 19 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 6 9 10 9 10 10 5 8 22 8 22 22 7 11 23 11 23 23 7 24 25 24 25 25 6 26 27 26 27 27 12 14 14 28 29 30 29 30 30 31 32 33 32 33 33 13 15 15 8 16 16 11 17 17 18 34 34 19 35 35 20 36 36 21 37 37 14 20 20 21 38 38 18 39 39 19 40 40 100.3839 105.1113 112.3786 112.1322 108.6749 109.1292 109.2531 100.9222 117.4481 104.5446 120.3976 106.616 105.5473 101.8305 113.1529 110.6662 118.0227 105.1069 107.6944 105.1802 109.904 108.0438 112.8631 111.159 109.5091 102.5009 112.7344 112.2789 111.8176 109.5668 107.9086 126.8195 116.1848 116.9439 108.6747 108.1882 109.2459 110.3524 111.3058 109.0124 108.1057 108.7023 108.9569 110.4673 109.7639 110.7819 118.4363 123.0139 118.5485 126.2953 113.8247 119.8391 120.6477 118.8959 120.4494 122.5315 119.4201 118.0406 120.7396 121.2567 118.0037 121.4402 120.7567 117.7909 120.099 120.9711 118.9296 120.1471 120.1677 119.6847 120.2222 119.8482 119.9295 119.3987 119.4138 121.1724 119.9375 120.0279 120.0345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 6 6 6 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 3 3 3 8 8 8 22 22 22 3 3 5 5 22 22 4 4 4 11 11 11 23 23 23 4 4 7 7 23 23 3 3 3 24 24 24 25 25 25 4 4 14 14 4 4 12 12 5 5 15 15 5 5 13 13 2 2 8 8 2 2 11 11 8 8 34 34 11 11 35 35 12 12 36 36 13 13 37 37 1 1 14 14 15 15 38 38 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 8 16 11 17 5 8 22 5 8 22 5 8 22 7 24 25 7 24 25 7 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 11 23 7 11 23 7 11 23 12 14 12 14 12 14 6 26 27 6 26 27 6 26 27 13 15 13 15 13 15 5 26 27 5 26 27 5 26 27 2 16 2 16 18 34 18 34 2 17 2 17 19 35 19 35 20 36 20 36 21 37 21 37 1 20 1 20 21 38 21 38 18 39 18 39 19 40 19 40 16 39 16 39 17 40 17 40 50.1523 -127.4994 -66.2889 114.6656 -22.2307 -155.1476 88.3141 -140.2559 86.8272 -29.7111 96.2108 -36.7061 -153.2444 -7.3117 -129.0737 111.4874 113.1889 -8.5731 -128.012 -127.7565 110.4815 -8.9574 51.0242 170.8574 -70.5932 -64.873 54.9602 173.5096 176.1502 -64.0166 54.5327 -172.5352 -52.5959 68.2247 -56.4984 63.4409 -175.7385 62.1959 -177.8648 -57.0442 43.6366 171.3448 -67.6848 174.744 -57.5479 63.4226 -65.2985 62.4096 -176.6199 115.5563 -67.1577 -7.9652 169.3208 -128.4516 48.8344 -49.742 -170.1162 67.7451 -174.2522 65.3736 -56.7651 65.7278 -54.6464 -176.7851 77.5347 -102.0379 -163.7681 16.6593 -45.103 135.3244 34.7246 155.7316 -84.6768 154.5419 -84.4511 35.1405 -81.9651 39.0419 158.6334 4.3366 -178.14 -172.9313 4.5921 178.3779 -2.6552 -4.0591 174.9078 0.6443 179.6749 -179.7636 -0.7331 179.9691 0.0301 0.3969 -179.5421 175.5348 -3.1617 -2.2833 179.0201 179.6853 -0.5213 0.6379 -179.5687 -179.2264 1.0215 1.7931 -177.959 0.0384 179.9677 179.9793 -0.0914 -0.8846 -179.4904 177.8493 -0.7565 -0.1919 179.793 -179.9895 -0.0047 -178.2331 0.3475 1.519 -179.9005 -0.1454 179.8697 179.9253 -0.0595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 73649 LenC2= 13337 LenP2D= 42299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.29D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00247 0.00352 0.00604 0.01227 0.01335 0.01496 0.01540 0.01710 0.01759 0.02036 0.02064 0.02074 0.02098 0.02126 0.02133 0.02151 0.02166 0.02172 0.02196 0.02215 0.02242 0.02259 0.02290 0.03415 0.03795 0.04188 0.04356 0.04563 0.04935 0.05123 0.05446 0.05584 0.05730 0.05763 0.05799 0.05816 0.06109 0.06419 0.06705 0.06953 0.07339 0.07544 0.09735 0.12126 0.12862 0.15295 0.15640 0.15949 0.15983 0.15991 0.15996 0.16000 0.16000 0.16005 0.16007 0.16034 0.16098 0.16131 0.16294 0.17540 0.18988 0.19604 0.20638 0.21396 0.22016 0.22146 0.22801 0.23302 0.24135 0.24707 0.24999 0.25387 0.25828 0.26583 0.27071 0.28833 0.29591 0.29894 0.30196 0.30777 0.31505 0.31677 0.33555 0.33801 0.34096 0.34175 0.34272 0.34294 0.34316 0.34392 0.34431 0.34508 0.34613 0.34914 0.34933 0.35144 0.35256 0.35272 0.35304 0.35511 0.35739 0.38564 0.40692 0.41034 0.41844 0.43665 0.45076 0.45773 0.46065 0.46154 0.47009 0.48826 0.49151 RFO step: Lambda=-1.95624488D-07. 1 2 0.00062467 0.00000028 0.00000197 0.00000197 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 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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3.41903 3.50273 3.51406 3.06534 2.96814 2.87165 2.87982 2.92605 2.86974 2.09361 2.90908 2.86527 2.09861 2.91590 2.07976 2.08073 2.08193 2.08784 2.69801 2.69293 2.08058 2.08209 2.07715 2.08177 2.07841 2.07805 2.68391 2.67359 2.67750 2.66113 2.65369 2.06906 2.67183 2.07019 2.66365 2.06790 2.67382 2.06743 2.66201 2.66975 2.06868 2.06626 2.06823 1.73681 1.80820 1.96455 1.93675 1.92266 1.92930 1.90127 1.75340 1.98197 1.78562 2.11766 1.88962 1.90380 1.77672 1.97926 1.88002 2.08160 1.89327 1.84502 1.86080 1.88885 1.86731 1.98841 1.95179 1.90145 1.79505 1.96315 1.94595 1.93952 1.93686 1.88361 2.19738 2.02746 2.05827 1.90859 1.90002 1.91387 1.91323 1.92152 1.90645 1.89524 1.91410 1.90697 1.91867 1.91981 1.90894 2.04802 2.16673 2.06830 2.18455 2.00728 2.09001 2.08152 2.07895 2.12232 2.11286 2.09543 2.07429 2.10140 2.09976 2.08184 2.12305 2.07778 2.08172 2.08009 2.09725 2.10583 2.07942 2.09165 2.11196 2.09944 2.09114 2.09260 2.06475 2.10644 2.11085 2.09470 2.08955 2.09892 0.86508 -2.22047 -1.16405 2.00719 -0.53184 -2.82001 1.41424 -2.60843 1.38659 -0.66235 1.53885 -0.74932 -2.79826 0.04218 -2.10364 2.13303 2.14738 0.00157 -2.04496 -2.03364 2.10373 0.05721 0.95367 3.04357 -1.15483 -1.05479 1.03512 3.11990 3.10945 -1.08383 1.00095 -3.02697 -0.93006 1.16214 -1.03092 1.06599 -3.12500 1.08397 -3.10230 -1.01010 0.83210 3.09040 -1.15743 3.03180 -0.99309 1.04228 -1.03213 1.22617 -3.02165 1.85676 -1.29936 -0.23461 2.89246 -2.44750 0.67957 -0.82330 -2.91132 1.25318 -3.01553 1.17963 -0.93906 1.15637 -0.93165 -3.05034 1.38902 -1.77026 -2.80213 0.32178 -0.66678 2.45712 0.47055 2.57488 -1.61225 2.55279 -1.62607 0.46999 -1.56478 0.53954 2.63560 0.14532 -3.05477 -2.98152 0.10158 3.05607 -0.12339 -0.09885 3.00488 -0.00154 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-0.00053 -0.00065 -0.00011 -0.00025 -0.00036 -0.00079 -0.00093 -0.00104 0.00084 0.00034 0.00045 -0.00005 0.00106 0.00057 0.00090 0.00072 0.00087 0.00064 0.00046 0.00061 0.00085 0.00067 0.00082 0.00046 0.00033 0.00054 0.00041 0.00056 0.00043 -0.00078 -0.00064 -0.00059 -0.00094 -0.00079 -0.00075 -0.00070 -0.00055 -0.00051 -0.00052 -0.00067 -0.00002 -0.00016 0.00036 0.00029 -0.00009 -0.00017 -0.00036 -0.00029 -0.00024 -0.00017 0.00028 0.00033 0.00015 0.00020 0.00021 0.00018 0.00032 0.00029 0.00011 0.00002 0.00003 -0.00005 0.00015 0.00021 0.00022 0.00028 0.00000 0.00001 -0.00005 -0.00004 -0.00019 -0.00011 -0.00017 -0.00009 0.00012 0.00010 0.00021 0.00019 0.00000 -0.00009 -0.00007 -0.00015 -0.00014 -0.00012 -0.00015 -0.00013 3.41922 3.50285 3.51414 3.06424 2.96851 2.87188 2.87999 2.92616 2.87001 2.09359 2.90920 2.86528 2.09853 2.91584 2.07974 2.08074 2.08191 2.08781 2.69797 2.69280 2.08056 2.08206 2.07715 2.08172 2.07841 2.07803 2.68394 2.67356 2.67760 2.66113 2.65371 2.06907 2.67183 2.07020 2.66359 2.06791 2.67380 2.06742 2.66202 2.66973 2.06867 2.06625 2.06824 1.73686 1.80828 1.96472 1.93705 1.92254 1.92912 1.90104 1.75379 1.98210 1.78586 2.11730 1.88956 1.90359 1.77673 1.97958 1.87988 2.08132 1.89353 1.84484 1.86076 1.88869 1.86720 1.98851 1.95192 1.90149 1.79527 1.96315 1.94568 1.93956 1.93684 1.88364 2.19734 2.02750 2.05825 1.90850 1.89998 1.91381 1.91331 1.92155 1.90652 1.89510 1.91417 1.90697 1.91863 1.91997 1.90891 2.04803 2.16680 2.06823 2.18492 2.00691 2.09002 2.08151 2.07888 2.12240 2.11285 2.09557 2.07416 2.10141 2.09981 2.08177 2.12311 2.07765 2.08180 2.08004 2.09722 2.10591 2.07933 2.09164 2.11207 2.09947 2.09110 2.09259 2.06461 2.10657 2.11085 2.09469 2.08954 2.09894 0.86525 -2.22017 -1.16348 2.00769 -0.53196 -2.82004 1.41425 -2.60853 1.38657 -0.66232 1.53870 -0.74938 -2.79827 0.04272 -2.10311 2.13365 2.14810 0.00227 -2.04416 -2.03341 2.10395 0.05752 0.95397 3.04390 -1.15447 -1.05460 1.03532 3.12014 3.11009 -1.08317 1.00164 -3.02772 -0.93090 1.16129 -1.03151 1.06530 -3.12568 1.08297 -3.10340 -1.01120 0.83171 3.08987 -1.15807 3.03169 -0.99333 1.04191 -1.03292 1.22524 -3.02270 1.85760 -1.29902 -0.23416 2.89241 -2.44643 0.68014 -0.82240 -2.91060 1.25405 -3.01490 1.18009 -0.93845 1.15722 -0.93098 -3.04951 1.38949 -1.76993 -2.80158 0.32219 -0.66622 2.45755 0.46977 2.57424 -1.61284 2.55185 -1.62686 0.46925 -1.56549 0.53899 2.63509 0.14480 -3.05544 -2.98154 0.10141 3.05643 -0.12311 -0.09894 3.00471 -0.00190 3.10935 -3.12671 -0.01546 -3.10984 0.01066 0.01374 3.13424 3.05823 -0.04501 -0.03049 -3.13373 3.11577 -0.03306 0.00447 3.13883 -3.13677 0.02360 0.04231 -3.08051 -0.00128 3.13406 -3.12200 0.01334 -0.04605 -3.13650 3.05710 -0.03335 0.00837 -3.13902 -3.12595 0.00984 -3.07304 0.01727 0.04965 3.13996 -0.00998 3.13744 3.13787 0.00211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000018 0.003259 0.000625 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.032757e-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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 19 20 21 18 12 13 4 6 9 10 5 8 22 7 11 23 7 24 25 26 27 12 14 28 29 30 31 32 33 13 15 16 17 18 34 19 35 20 36 21 37 20 21 38 39 40 1.8093 1.8536 1.8596 1.6221 1.5707 1.5196 1.5239 1.5484 1.5186 1.1079 1.5394 1.5162 1.1105 1.543 1.1006 1.1011 1.1017 1.1048 1.4277 1.425 1.101 1.1018 1.0992 1.1016 1.0998 1.0997 1.4203 1.4148 1.4169 1.4082 1.4043 1.0949 1.4139 1.0955 1.4095 1.0943 1.4149 1.094 1.4087 1.4128 1.0947 1.0934 1.0945 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 4 4 4 6 6 9 3 3 3 5 5 8 4 4 4 7 7 11 3 3 3 7 7 24 5 5 5 6 6 26 4 4 12 3 3 3 28 28 29 3 3 3 31 31 32 5 5 13 2 2 8 2 2 11 8 8 18 11 11 19 12 12 20 13 13 21 1 1 14 15 15 21 16 16 18 17 17 19 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 6 9 10 9 10 10 5 8 22 8 22 22 7 11 23 11 23 23 7 24 25 24 25 25 6 26 27 26 27 27 12 14 14 28 29 30 29 30 30 31 32 33 32 33 33 13 15 15 8 16 16 11 17 17 18 34 34 19 35 35 20 36 36 21 37 37 14 20 20 21 38 38 18 39 39 19 40 40 99.5117 103.6023 112.5604 110.9676 110.1604 110.541 108.935 100.4622 113.5585 102.3086 121.3332 108.2671 109.0797 101.7988 113.403 107.717 119.2669 108.4761 105.7119 106.6162 108.2229 106.9891 113.9275 111.8292 108.9448 102.8487 112.48 111.4946 111.1265 110.974 107.9227 125.9005 116.1646 117.9299 109.354 108.8634 109.6564 109.6203 110.0952 109.2313 108.5895 109.6698 109.2615 109.9318 109.9972 109.3743 117.3431 124.1445 118.5049 125.1654 115.0089 119.7489 119.2626 119.115 121.5999 121.0578 120.0593 118.8481 120.4014 120.3071 119.2806 121.6419 119.0483 119.2738 119.1801 120.1637 120.6549 119.142 119.8427 121.0066 120.2888 119.8133 119.8969 118.3014 120.6901 120.9426 120.0175 119.7225 120.2591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 12 12 6 6 6 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 3 3 3 8 8 8 22 22 22 3 3 5 5 22 22 4 4 4 11 11 11 23 23 23 4 4 7 7 23 23 3 3 3 24 24 24 25 25 25 4 4 14 14 4 4 12 12 5 5 15 15 5 5 13 13 2 2 8 8 2 2 11 11 8 8 34 34 11 11 35 35 12 12 36 36 13 13 37 37 1 1 14 14 15 15 38 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 8 16 11 17 5 8 22 5 8 22 5 8 22 7 24 25 7 24 25 7 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 11 23 7 11 23 7 11 23 12 14 12 14 12 14 6 26 27 6 26 27 6 26 27 13 15 13 15 13 15 5 26 27 5 26 27 5 26 27 2 16 2 16 18 34 18 34 2 17 2 17 19 35 19 35 20 36 20 36 21 37 21 37 1 20 1 20 21 38 21 38 18 39 18 39 19 40 19 40 16 39 16 39 17 40 17 49.5654 -127.2238 -66.6951 115.0037 -30.4722 -161.5744 81.03 -149.4522 79.4456 -37.95 88.1693 -42.9329 -160.3285 2.4167 -120.5294 122.2136 123.0358 0.0897 -117.1673 -116.519 120.5348 3.2778 54.6411 174.3839 -66.1667 -60.4349 59.3078 178.7573 178.1581 -62.0991 57.3503 -173.4327 -53.2884 66.5857 -59.0676 61.0767 -179.0492 62.1071 -177.7486 -57.8745 47.6758 177.0667 -66.3157 173.7096 -56.8996 59.718 -59.1364 70.2544 -173.128 106.3847 -74.4476 -13.442 165.7257 -140.2312 38.9365 -47.1714 -166.8062 71.8018 -172.7774 67.5877 -53.8043 66.2553 -53.3795 -174.7715 79.5852 -101.4284 -160.55 18.4364 -38.2039 140.7825 26.9607 147.5295 -92.3751 146.2644 -93.1668 26.9286 -89.6555 30.9133 151.0087 8.326 -175.0256 -170.8285 5.8199 175.0997 -7.0699 -5.6635 172.167 -0.0882 178.1692 -179.1336 -0.8762 -178.1969 0.5919 0.7786 179.5673 175.2117 -2.5891 -1.7652 -179.5661 178.5143 -1.8954 0.2544 179.8447 -179.7321 1.3401 2.4117 -176.516 -0.0736 179.5677 -178.8747 0.7665 -2.6273 -179.7017 175.1687 -1.9057 0.4725 -179.8586 -179.1158 0.5531 -176.072 0.9947 2.8483 179.915 -0.564 179.7689 179.795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.7172999999998 AuxInfo=1/0/N:9,10,19,21,15,17,20,16,7,6,14,18,11,5,8,13,12,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,17.3,20.4/rA:40ClSN4CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s3;s5;s2s8;s2s11;s8;s11;s12;s13;s1s14;s15;s16s18;s17s19;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.305700 0.000000 5.680349 4.540906 0.000000 5.186803 3.399432 1.599770 0.000000 6.615245 3.049317 2.424112 1.543212 0.000000 7.207458 5.064008 1.557868 2.507118 2.370887 0.000000 7.518170 4.537324 2.441613 2.380981 1.524176 1.515845 0.000000 4.037221 2.865878 2.674034 1.528639 2.665625 3.892532 3.846280 0.000000 5.391879 5.837537 1.523130 2.595108 3.697654 2.503283 3.442463 3.454199 0.000000 5.683007 4.529436 1.525254 2.593111 3.292499 2.512104 3.581015 3.008659 2.485640 0.000000 7.003017 2.787898 3.827735 2.547290 1.508733 3.800727 2.600031 3.188653 4.945985 4.688027 0.000000 4.527093 1.793572 3.790726 2.630909 3.167159 4.815263 4.603712 1.412883 4.784692 3.781692 3.300111 0.000000 6.873444 1.791177 4.642178 3.249476 2.508259 4.870758 3.865362 3.247865 5.832344 5.175696 1.410239 2.753781 0.000000 2.705044 4.123148 3.252553 2.498756 3.912357 4.697703 4.863437 1.414012 3.431627 3.537671 4.427943 2.409601 4.507541 0.000000 7.842525 4.079650 4.711594 3.518473 2.558308 4.450207 3.015395 4.309546 5.598497 5.805304 1.401577 4.555955 2.417105 5.368781 0.000000 3.984784 2.693541 4.937987 3.896349 4.576481 6.111505 5.997230 2.444140 5.740689 4.716652 4.603680 1.411660 3.841850 2.758022 5.782985 0.000000 7.616633 2.755593 5.981484 4.520120 3.804816 6.170487 5.025187 4.396991 7.085147 6.563366 2.439519 3.769752 1.400328 5.501005 2.789857 4.551829 0.000000 1.720281 4.587941 4.546827 3.814591 5.118537 6.020986 6.195447 2.463398 4.685738 4.537447 5.462770 2.807119 5.238044 1.395313 6.433357 2.396117 6.055477 0.000000 8.492613 4.580545 6.030923 4.711808 3.835036 5.841982 4.404224 5.223259 6.888964 7.065332 2.432292 5.225830 2.789677 6.218426 1.396622 6.269223 2.410775 7.106208 0.000000 2.695713 4.021916 5.250277 4.363892 5.389118 6.624479 6.675931 2.841113 5.705261 5.039438 5.540316 2.444994 4.970828 2.402961 6.618029 1.391435 5.655141 1.383804 7.137760 0.000000 8.391208 4.059327 6.569731 5.121891 4.321552 6.576826 5.241093 5.261220 7.542103 7.389919 2.813565 4.905151 2.420171 6.277596 2.417500 5.742376 1.392850 6.940375 1.391750 6.713825 0.000000 5.148791 4.176038 2.158150 1.101491 2.137040 2.917930 2.595255 2.110129 2.558376 3.439577 2.773362 3.321195 3.651315 2.637315 3.342285 4.467370 4.730955 3.989835 4.491425 4.740912 5.077740 0.000000 6.982276 2.686612 2.700098 2.188030 1.099324 2.568985 2.098809 2.982981 4.174500 3.060155 2.119671 3.150247 2.668973 4.323965 3.320021 4.521639 4.020070 5.404168 4.476168 5.483697 4.754873 3.063475 0.000000 7.664239 6.128726 2.187523 3.310295 3.331320 1.094316 2.187308 4.714185 2.460059 3.174750 4.666358 5.770686 5.836114 5.311336 5.099007 7.028274 7.086533 6.658032 6.491182 7.410726 7.364066 3.445618 3.645107 0.000000 7.751735 5.088270 2.164446 3.163117 2.802941 1.095662 2.167316 4.355648 3.272121 2.437610 4.240253 5.055408 5.145573 5.264999 5.029849 6.322286 6.478177 6.492855 6.384731 6.945535 7.006317 3.812954 2.546083 1.788528 0.000000 8.559049 4.921859 3.392811 3.380756 2.193425 2.174763 1.094701 4.764924 4.433384 4.322811 2.954191 5.329739 4.171327 5.879469 3.182515 6.740089 5.219456 7.176707 4.470345 7.547067 5.341229 3.648384 2.428034 2.713652 2.416152 0.000000 7.544672 5.196289 2.878985 2.690882 2.189224 2.147902 1.096523 4.173465 3.447242 4.262423 2.887521 5.088018 4.266855 4.994299 2.869167 6.439235 5.270829 6.361193 4.219539 6.984633 5.250631 2.427846 3.043552 2.389227 3.044625 1.771710 0.000000 5.683239 6.134607 2.140446 2.737741 3.732435 2.753022 3.308149 3.758505 1.093262 3.430466 4.784634 5.136618 5.812318 3.725304 5.177316 6.145057 6.954078 5.033826 6.428372 6.109051 7.217774 2.266406 4.447599 2.542431 3.736079 4.313595 2.967879 0.000000 6.203097 6.646804 2.135268 3.525377 4.416200 2.661617 3.897387 4.427815 1.094754 2.729345 5.771030 5.691139 6.707357 4.420981 6.400521 6.640092 7.999524 5.601661 7.739678 6.605607 8.450285 3.577773 4.752827 2.284868 3.236921 4.742553 3.960213 1.796169 0.000000 4.431983 5.920187 2.145653 2.905906 4.270443 3.453712 4.324444 3.269325 1.090413 2.665253 5.414928 4.597808 6.105649 2.842234 6.162237 5.321538 7.326542 3.926907 7.367684 5.053785 7.882827 2.885337 4.704494 3.529767 4.114600 5.355388 4.347006 1.802918 1.779118 0.000000 6.438667 5.530681 2.135772 3.525062 4.092039 2.683831 4.036462 4.081648 2.712893 1.094371 5.561225 4.869171 6.150068 4.490847 6.595885 5.763830 7.547376 5.461099 7.910291 6.022471 8.324648 4.256959 3.818230 3.056942 2.403025 4.658334 4.704016 3.718803 2.497089 3.000747 0.000000 6.176214 3.818042 2.142721 2.747228 3.017578 2.751439 3.542559 3.058139 3.430984 1.093344 4.325477 3.445535 4.641633 3.916939 5.558534 4.438855 6.029112 4.824429 6.755680 5.038603 6.954962 3.776739 2.447065 3.637576 2.384998 4.104052 4.417369 4.254373 3.724353 3.664671 1.797174 0.000000 4.752229 4.653873 2.145637 2.879781 3.914958 3.461890 4.420022 2.778998 2.682419 1.092866 5.159426 3.549191 5.471206 2.936945 6.315863 4.207133 6.805777 3.728358 7.495410 4.287003 7.707493 3.641006 3.768968 4.051614 3.519326 5.257382 4.983328 3.667512 3.054634 2.397260 1.789092 1.799353 0.000000 2.820461 5.016072 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4.967927 2.954601 2.263619 5.174734 6.382300 6.240647 6.626103 5.686173 6.477917 5.667152 0.000000 4.954206 2.826483 5.705704 4.786897 5.249207 6.868783 6.727568 3.446872 6.511927 5.233776 5.167063 2.170399 4.183331 3.894457 6.366145 1.094285 4.700444 3.410860 6.721618 2.166268 6.003198 5.524008 4.932115 7.786535 7.064932 7.349769 7.279243 7.059601 7.326137 6.016567 6.213726 4.881946 4.625414 4.985661 7.221373 0.000000 7.932499 2.942369 6.722926 5.310513 4.683147 7.076306 6.026584 4.940071 7.904680 6.921894 3.456585 4.069478 2.174447 5.977151 3.927702 4.582349 1.094035 6.321244 3.444439 5.738860 2.185735 5.762869 4.648246 8.027838 7.381510 6.219155 6.349715 8.020482 8.820428 7.949357 7.947191 6.255431 6.982128 6.737899 5.023078 4.376533 0.000000 9.325867 5.762310 6.943488 5.625276 4.762172 6.634363 5.142636 6.212105 7.840817 7.924255 3.443831 6.359098 3.902987 7.079445 2.176329 7.398815 3.440326 8.013167 1.094696 8.191108 2.176239 5.373439 5.454427 7.157429 7.273803 5.176224 4.753566 7.408217 8.709450 8.287181 8.782693 7.561860 8.354307 7.216545 2.493961 7.761770 4.349584 0.000000 2.939929 4.943722 6.212800 5.470425 6.495230 7.667027 7.797269 3.958671 6.447786 5.877972 6.619343 3.457833 5.972034 3.441632 7.685227 2.180741 6.537415 2.182630 8.136168 1.093420 7.624848 5.904447 6.448318 8.352908 8.043569 8.651730 8.148975 6.935283 7.258674 5.614310 6.756724 5.989263 4.955930 4.331087 8.364335 2.502943 6.367754 9.076145 0.000000 9.215544 5.002480 7.726329 6.241754 5.450350 7.755965 6.389572 6.290594 8.785475 8.341009 3.936839 5.891211 3.426913 7.213648 3.443960 6.602098 2.176103 7.789309 2.179930 7.547719 1.094462 6.308937 5.800302 8.521805 8.240672 6.463589 6.344935 8.595633 9.727948 9.004643 9.325367 7.793073 8.568943 7.681324 4.340749 6.630681 2.515402 2.509928 8.246527 0.000000 0.3469407 0.2104475 0.1632109 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= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 73649 LenC2= 13318 LenP2D= 42158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.78D-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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1608.39785372396 -1608.45482339490 -0.056969670946 -1608.70462909558 -0.249805700678 -1608.71688907885 -0.012259983274 -1608.73897684801 -0.022087769155 -1608.74190514227 -0.002928294255 -1608.74202884510 -0.000123702840 -1608.74205133896 -0.000022493857 -1608.74205372090 -0.000002381940 -1608.74226558199 -0.000211861089 -1608.74226673011 -0.000001148121 -1608.74226632322 0.000000406888 -1608.74226688103 -0.000000557809 -1608.74226689281 -0.000000011781 -1608.74226689377 -0.000000000954 -1608.74226689385 -0.000000000079 -1608.74226689393 -0.000000000082 -1608.74226689391 0.000000000022 -1608.74226689 18 1.603453414482e+03 -7.694347937798e+03 2.514881690877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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. -6.83997619e-01 -3.30660373e+00 -4.99160580e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033634411 0.002792896 -0.024516509 0.003355290 0.001321853 0.029331274 -0.009796823 -0.003553409 0.002009398 0.005820032 0.009982290 0.000712520 0.004395258 0.000188955 -0.000587343 0.002043771 -0.001574200 0.000914745 0.006490270 -0.002196635 -0.005277766 -0.003453993 -0.009486898 0.000181684 0.001873587 0.001850728 0.005643755 0.001619602 0.001038708 -0.006196351 -0.004809832 -0.003118088 0.001174983 -0.006569152 0.003395863 0.001089359 0.010413552 -0.001504913 -0.009564813 0.000121071 -0.008722982 -0.004183835 -0.000191037 -0.006664384 -0.004603808 0.001430665 0.000714134 0.002575452 -0.003550969 0.008202750 0.008028198 0.020620738 -0.011557273 0.008072683 0.007049506 -0.004174847 -0.008558875 -0.003921245 0.015162216 0.010841456 0.009023925 0.008140945 -0.002890811 -0.000204220 -0.005379903 -0.004106850 -0.004393929 0.006757263 0.007523656 -0.003906270 -0.003272299 -0.000848812 -0.001891911 -0.000818626 0.003535741 0.003606385 -0.001611199 0.002130657 0.003215714 0.001039078 -0.005932104 0.000981934 -0.000615417 -0.004641383 -0.001759339 -0.004081523 -0.000178327 -0.004140388 0.003451885 -0.002654704 -0.001188035 -0.004152290 0.002091124 0.000904720 0.002335230 0.003794779 -0.002897748 0.003998282 0.001033076 -0.001134654 -0.002961252 -0.004865370 -0.000499616 -0.006767235 -0.001457000 0.004583487 0.001023630 0.002226062 -0.003086991 0.003456714 0.003507434 0.004024273 -0.001063935 -0.004091243 -0.003878378 0.003767530 -0.000329377 0.003335160 0.004656359 -0.000932755 0.033634411 0.006891167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1608.75631475093 -1608.75634371931 -0.000028968382 -1608.75634313709 0.000000582224 -1608.75634389799 -0.000000760909 -1608.75634391274 -0.000000014740 -1608.75634391754 -0.000000004808 -1608.75634391781 -0.000000000264 -1608.75634391790 -0.000000000087 -1608.75634391788 0.000000000014 -1608.75634392 9 1.602434099641e+03 -7.661409147548e+03 2.499061506915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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. (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 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 -100.811845 -88.212790 -14.268494 -10.112049 -10.100006 -10.092797 -10.087640 -10.086832 -10.072301 -10.067309 -10.059299 -10.051159 -10.049994 -10.048919 -10.041612 -10.041480 -10.039793 -10.022469 -10.019772 -10.016057 -10.015018 -9.290712 -7.813833 -7.116786 -7.102653 -7.102106 -5.837125 -5.832196 -5.822805 -1.068608 -0.939100 -0.918973 -0.888943 -0.887596 -0.851952 -0.837215 -0.825020 -0.813546 -0.795508 -0.788831 -0.766115 -0.740835 -0.710893 -0.705102 -0.680550 -0.661334 -0.646101 -0.641572 -0.621708 -0.608224 -0.593786 -0.577424 -0.570805 -0.563776 -0.554503 -0.548967 -0.535207 -0.530129 -0.515821 -0.512955 -0.508670 -0.505311 -0.501087 -0.497471 -0.496398 -0.480758 -0.479163 -0.470644 -0.466487 -0.456764 -0.453514 -0.446628 -0.444517 -0.420774 -0.418227 -0.416249 -0.394699 -0.375150 -0.365102 -0.354156 -0.339796 -0.335452 -0.314134 -0.194446 -0.174543 -0.160584 -0.152066 -0.122789 -0.119227 -0.103115 -0.098028 -0.090478 -0.082469 -0.080627 -0.067160 -0.058831 -0.048200 -0.037788 -0.030812 -0.023161 -0.012994 -0.006973 0.000310 0.005726 0.009651 0.019633 0.024142 0.026861 0.034167 0.035559 0.041880 0.045380 0.050311 0.053829 0.064104 0.068034 0.073056 0.081223 0.089171 0.094180 0.097853 0.102461 0.113208 0.115501 0.131577 0.132847 0.144298 0.148905 0.156722 0.163952 0.170121 0.177849 0.181071 0.182475 0.187330 0.189382 0.194072 0.199781 0.206040 0.215382 0.220117 0.221763 0.229432 0.233585 0.240883 0.253607 0.255147 0.257188 0.266052 0.267954 0.276500 0.278479 0.284941 0.288748 0.297123 0.303914 0.307675 0.314100 0.321671 0.327588 0.336649 0.345519 0.353907 0.372520 0.375719 0.377274 0.387172 0.396937 0.404185 0.407852 0.422058 0.429121 0.443842 0.463064 0.469007 0.479703 0.494723 0.501112 0.507624 0.516126 0.527724 0.542807 0.565719 0.569511 0.586546 0.592490 0.605572 0.622843 0.635250 0.652562 0.655442 0.690064 0.691537 0.715067 0.727044 0.749368 0.757931 0.786853 0.800635 0.810343 0.815379 0.822137 0.833316 0.836752 0.860094 0.864077 0.877433 0.893221 0.895871 0.904625 0.916558 0.937410 0.957313 0.974605 0.992477 0.997981 1.006148 1.016568 1.048839 1.052764 1.059999 1.080357 1.083456 1.086075 1.115596 1.141726 1.149767 1.197232 1.207669 1.216110 1.313281 1.335081 1.371515 1.400607 1.502687 5.036718 5.091619 5.131518 5.769677 5.801724 5.804962 7.464543 8.724210 22.177034 22.255801 22.359554 22.402911 22.410150 22.424208 22.440241 22.447384 22.471174 22.497328 22.526775 22.549371 22.562005 22.579578 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6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 0.74385 1.22399 0.97501 1.00972 1.09487 0.92845 1.78964 1.80304 1.79443 0.22827 0.22714 0.22791 0.75724 0.92864 0.81799 0.70099 0.95082 0.79068 0.74107 1.22729 0.97882 1.00594 1.07897 0.90717 1.78778 1.81175 1.79524 0.21233 0.20863 0.21152 0.56657 0.87242 0.65715 0.23833 0.90503 0.55009 1.15956 0.83071 0.83333 0.79312 0.98506 0.98499 0.98558 0.18326 0.21811 0.13190 1.17452 0.81371 0.73543 0.66734 0.84641 0.76785 0.92439 0.03939 0.02269 0.21227 1.17425 0.81391 0.71553 0.64349 0.84683 0.87335 0.92972 0.07571 0.03313 0.19688 1.17440 0.81407 0.73657 0.65645 0.78244 0.84127 0.97985 0.04680 0.09840 0.22935 1.17423 0.81419 0.72088 0.66864 0.88480 0.85724 0.93970 0.13866 0.09503 0.21282 1.17432 0.81387 0.74654 0.41471 0.86783 0.86165 0.87517 -0.06519 -0.07814 -0.19883 1.17429 0.81418 0.73788 0.71963 0.85721 0.95066 0.86819 0.13656 0.20922 0.13902 1.17429 0.81419 0.73742 0.72714 0.93749 0.97733 0.75996 0.19158 0.20752 0.07498 1.17435 0.81382 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0.50867 0.20336 0.50763 0.22916 0.50811 0.21179 0.50655 0.20942 0.51343 0.21259 0.51600 0.24731 0.50952 0.21178 0.51128 0.21833 0.51278 0.23728 0.50718 0.20926 0.51218 0.23175 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 Cl S N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.007321 0.243898 -0.105621 -0.204000 -0.302787 -0.359591 -0.506189 0.588075 -0.606832 -0.601895 0.522078 -0.471567 -0.381709 -0.321861 -0.404806 -0.180205 -0.223147 -0.172826 -0.231185 -0.218269 -0.220628 0.291194 0.289922 0.270057 0.278309 0.290838 0.229405 0.265254 0.272127 0.287972 0.263215 0.280098 0.284027 0.273974 0.236690 0.278698 0.270397 0.249949 0.283558 0.256066 1.00000 -5.76315663e-01 -3.18446237e+00 6.95867051e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4648 -8.0941 0.1769 8.2275 -110.0011 -88.6661 -129.1369 9.6699 -8.7126 3.4211 -0.7330 20.6019 -19.8689 9.6699 -8.7126 3.4211 128.3218 -95.7894 4.6253 4.8696 8.6826 -19.6028 27.5199 -27.9685 22.4489 -10.3848 -4849.4278 -2472.7514 -1163.3412 216.5705 -386.4847 163.4179 54.1031 -237.2887 21.8336 -1090.3336 -985.6678 -639.0252 12.0611 -103.6236 41.9199 0 -1608.7563439 4.021E-9 4.812E-5 -0.5450029,15.3170364,-14.7720334,7.1893358,-6.4775981,2.5434858 C01 [X(C18H19Cl1N1S1)] -0.0955269 -3.2314747 0.1283767 @ -0.000050972 0.000000804 -0.000056711 -0.000020959 0.000041355 0.000030937 0.000052240 0.000244130 -0.000076722 -0.000097984 -0.000288678 0.000067619 0.000017810 0.000111004 -0.000034086 0.000122890 -0.000079063 0.000002751 -0.000016073 -0.000023959 0.000024879 -0.000016295 0.000069454 0.000024450 -0.000046513 -0.000039150 -0.000030817 -0.000034603 -0.000020393 0.000033847 -0.000008690 -0.000043466 0.000046660 -0.000003820 -0.000103720 -0.000063016 0.000052913 -0.000016556 -0.000044383 0.000002459 -0.000012413 -0.000022786 0.000007280 0.000014415 0.000015123 0.000001268 0.000038777 0.000010373 -0.000007671 0.000015966 0.000024347 0.000105014 0.000001629 0.000082447 -0.000000617 0.000000487 0.000012773 -0.000035617 0.000020900 -0.000025702 -0.000002808 -0.000011231 -0.000010915 -0.000003658 0.000026466 0.000011127 -0.000000788 0.000008859 -0.000014917 -0.000020688 0.000017562 0.000005408 -0.000017253 0.000008611 0.000004512 -0.000008191 0.000002917 -0.000002095 0.000002995 0.000012351 0.000019095 0.000003548 -0.000001979 0.000012830 0.000003100 0.000012786 -0.000004405 0.000009080 0.000006681 -0.000002622 0.000008301 0.000013807 -0.000009763 -0.000012671 -0.000002935 0.000000879 0.000003165 0.000000372 -0.000008049 -0.000000902 0.000004483 -0.000009282 0.000006534 0.000004693 -0.000002339 0.000005594 -0.000002146 -0.000010003 -0.000001275 -0.000007011 -0.000004653 -0.000003968 -0.000002529 0.000010658 0.000003295 -0.000014987 -0.000018096 0.000004530 -0.000008295 0.000010646 297.7172999999998 AuxInfo=1/0/N:9,10,19,21,15,17,20,16,7,6,14,18,11,5,8,13,12,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,17.3,20.4/rA:40ClSN4CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s3;s5;s2s8;s2s11;s8;s11;s12;s13;s1s14;s15;s16s18;s17s19;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000044146 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H19ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.7172999999998 1 1 AuxInfo=1/0/N:9,10,19,21,15,17,20,16,7,6,14,18,11,5,8,13,12,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,17.3,20.4/rA:40ClSN4CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s3;s5;s2s8;s2s11;s8;s11;s12;s13;s1s14;s15;s16s18;s17s19;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1739.inp" -scrdir="/scratch/" chk=000044146-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 000044146 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 35 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000529 0.000107 0.038215 0.012399 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.149930e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1951.1571869628 264 604 264 83 83 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 40 40 40 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 0 297.7172999999998 AuxInfo=1/0/N:9,10,19,21,15,17,20,16,7,6,14,18,11,5,8,13,12,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,17.3,20.4/rA:40ClSN4CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s3;s5;s2s8;s2s11;s8;s11;s12;s13;s1s14;s15;s16s18;s17s19;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.468769 0.000000 5.755984 4.423314 0.000000 5.260899 3.403501 1.622106 0.000000 6.698014 3.038183 2.437406 1.548401 0.000000 7.258800 5.032454 1.570673 2.509309 2.409811 0.000000 7.599176 4.522511 2.496806 2.396278 1.539419 1.543026 0.000000 4.119364 2.919314 2.628019 1.518598 2.673801 3.879768 3.857029 0.000000 5.301646 5.707448 1.519614 2.613783 3.761630 2.534062 3.598671 3.331549 0.000000 5.904634 4.202718 1.523936 2.592828 3.193853 2.543446 3.548556 2.959624 2.476800 0.000000 7.075131 2.838501 3.859168 2.561550 1.516234 3.852941 2.636470 3.208270 5.054009 4.575403 0.000000 4.629740 1.853563 3.680123 2.624355 3.178547 4.788743 4.615782 1.427724 4.605304 3.550914 3.356345 0.000000 6.988614 1.859561 4.633661 3.272794 2.508853 4.906133 3.888866 3.293668 5.873590 4.991147 1.420262 2.834226 0.000000 2.778488 4.201310 3.262007 2.499072 3.921619 4.689858 4.874411 1.425037 3.315623 3.650682 4.429492 2.444395 4.547776 0.000000 7.888575 4.151813 4.805342 3.550699 2.590121 4.540568 3.093946 4.331938 5.816846 5.759465 1.414802 4.626246 2.436536 5.356591 0.000000 4.093096 2.768354 4.818491 3.894796 4.593158 6.077043 6.013172 2.460376 5.511838 4.490746 4.667452 1.416873 3.934229 2.801251 5.862810 0.000000 7.732352 2.826537 6.002018 4.563672 3.824957 6.231312 5.079698 4.451770 7.177247 6.387529 2.469043 3.858130 1.408211 5.547691 2.833735 4.660133 0.000000 1.809274 4.663995 4.509176 3.810468 5.126332 5.996101 6.206260 2.463231 4.501422 4.571147 5.477787 2.821472 5.289134 1.404275 6.442646 2.419489 6.116893 0.000000 8.555595 4.667643 6.134936 4.764222 3.874169 5.945375 4.494166 5.266275 7.129955 7.006765 2.454641 5.317311 2.808291 6.227817 1.413871 6.376015 2.449072 7.139335 0.000000 2.791841 4.113675 5.170228 4.377767 5.420384 6.602473 6.707203 2.865286 5.480712 4.932740 5.604570 2.467745 5.066307 2.448345 6.691088 1.409540 5.766330 1.408673 7.238634 0.000000 8.490082 4.146705 6.642558 5.180065 4.356180 6.667058 5.319974 5.320384 7.726820 7.275696 2.842383 5.006646 2.434746 6.315900 2.451499 5.864930 1.414923 7.000545 1.412772 6.835611 0.000000 5.213184 4.297178 2.150547 1.107890 2.168035 2.819476 2.576247 2.152552 2.589455 3.445984 2.879840 3.417956 3.800659 2.635245 3.461340 4.570023 4.926203 4.020739 4.663861 4.834028 5.283922 0.000000 7.022053 2.535303 2.657861 2.162731 1.110533 2.662607 2.164869 2.928988 4.150805 2.853451 2.108131 3.049532 2.590818 4.293782 3.357263 4.424155 3.958012 5.347039 4.496192 5.417583 4.734878 3.069988 0.000000 7.584485 6.081231 2.181599 3.244382 3.348541 1.100559 2.229274 4.620911 2.468176 3.262724 4.698413 5.688023 5.854061 5.192980 5.175670 6.927306 7.136100 6.526367 6.587783 7.299545 7.447062 3.234906 3.742315 0.000000 7.894078 5.141675 2.165645 3.245788 2.923170 1.101074 2.203815 4.442806 3.217639 2.456760 4.370365 5.124697 5.266223 5.354325 5.175548 6.379776 6.612755 6.560389 6.540230 7.013127 7.157922 3.784911 2.752533 1.791768 0.000000 8.644099 4.884559 3.411710 3.394713 2.209193 2.195478 1.101709 4.775102 4.568491 4.215195 3.009893 5.334747 4.194491 5.893436 3.305957 6.747889 5.278601 7.187157 4.597898 7.573230 5.438945 3.653210 2.492925 2.806701 2.412216 0.000000 7.647087 5.211697 3.026399 2.737213 2.199290 2.195914 1.104838 4.210696 3.760576 4.333788 2.900386 5.135046 4.288954 5.026856 2.906655 6.496307 5.326698 6.405272 4.283035 7.058317 5.319290 2.442131 3.097616 2.431722 3.076750 1.784260 0.000000 5.519853 6.150011 2.151826 2.793952 3.881756 2.761557 3.526839 3.687653 1.100996 3.436528 5.013014 5.068868 5.992166 3.581533 5.524520 6.025694 7.205072 4.852533 6.817926 5.952880 7.563397 2.320930 4.523667 2.442049 3.677149 4.537182 3.355586 0.000000 6.092518 6.483840 2.146118 3.560967 4.502772 2.744886 4.097355 4.311781 1.101794 2.716045 5.900578 5.488462 6.749681 4.316216 6.659238 6.367865 8.093079 5.400532 8.017634 6.337529 8.653432 3.612925 4.752323 2.421940 3.168865 4.920483 4.328369 1.800223 0.000000 4.309584 5.707563 2.154333 2.893246 4.281744 3.493630 4.443466 3.081246 1.099180 2.687408 5.450302 4.324463 6.065220 2.678044 6.304998 4.983772 7.327266 3.666964 7.527087 4.724103 7.979377 2.921060 4.609709 3.557019 4.097925 5.451772 4.618034 1.803327 1.794425 0.000000 6.626568 5.202326 2.146232 3.543551 4.036183 2.749782 4.049990 4.029438 2.713036 1.101623 5.492508 4.635529 5.993060 4.579323 6.606654 5.504767 7.397644 5.459472 7.905771 5.869023 8.249881 4.269020 3.666956 3.226905 2.385053 4.589758 4.833400 3.723205 2.485051 3.041605 0.000000 6.485338 3.469607 2.158796 2.759533 2.874038 2.782402 3.443367 3.086886 3.436958 1.099850 4.144731 3.286152 4.397298 4.100938 5.421746 4.313116 5.778866 4.957271 6.594961 5.050095 6.746397 3.783904 2.185812 3.724499 2.469980 3.908480 4.394992 4.279833 3.728134 3.691345 1.802590 0.000000 5.014193 4.227258 2.153431 2.865151 3.794160 3.498161 4.398132 2.671673 2.687042 1.099659 5.008554 3.193126 5.222344 3.066366 6.243284 3.840238 6.560423 3.742371 7.402259 4.080706 7.541009 3.679363 3.505069 4.136783 3.544071 5.160350 5.080743 3.691340 3.047121 2.427538 1.803155 1.794817 0.000000 2.881855 5.089790 3.225456 2.679200 4.194142 4.573502 4.845352 2.189202 2.845291 3.936093 4.795669 3.440770 5.184346 1.094899 5.527409 3.893692 6.187022 2.157425 6.475595 3.428575 6.771768 2.410463 4.750050 4.852733 5.374595 5.928205 4.805527 2.865272 3.862469 2.212154 4.726342 4.577536 3.477618 0.000000 8.234865 5.021368 4.752475 3.726599 2.835584 4.245159 2.771865 4.779955 5.616711 5.894233 2.183132 5.328538 3.436756 5.694533 1.095499 6.616139 3.929068 6.903975 2.171229 7.333829 3.437951 3.418739 3.737550 4.681536 4.967927 2.954602 2.263620 5.174734 6.382300 6.240647 6.626103 5.686173 6.477917 5.667152 0.000000 4.954206 2.826483 5.705705 4.786896 5.249207 6.868783 6.727568 3.446872 6.511926 5.233777 5.167063 2.170399 4.183331 3.894457 6.366145 1.094285 4.700444 3.410859 6.721618 2.166268 6.003198 5.524008 4.932116 7.786535 7.064932 7.349770 7.279244 7.059601 7.326136 6.016567 6.213726 4.881947 4.625415 4.985661 7.221373 0.000000 7.932500 2.942368 6.722926 5.310513 4.683147 7.076306 6.026584 4.940071 7.904680 6.921895 3.456585 4.069478 2.174447 5.977151 3.927701 4.582349 1.094035 6.321244 3.444439 5.738860 2.185734 5.762869 4.648247 8.027838 7.381510 6.219156 6.349715 8.020483 8.820428 7.949357 7.947191 6.255432 6.982129 6.737899 5.023078 4.376534 0.000000 9.325868 5.762310 6.943489 5.625277 4.762173 6.634363 5.142636 6.212105 7.840817 7.924255 3.443831 6.359098 3.902987 7.079445 2.176329 7.398815 3.440326 8.013167 1.094696 8.191108 2.176239 5.373439 5.454427 7.157429 7.273803 5.176224 4.753566 7.408218 8.709450 8.287181 8.782693 7.561861 8.354307 7.216546 2.493961 7.761770 4.349584 0.000000 2.939930 4.943721 6.212800 5.470424 6.495229 7.667026 7.797269 3.958670 6.447786 5.877972 6.619342 3.457832 5.972033 3.441631 7.685227 2.180740 6.537415 2.182630 8.136168 1.093419 7.624847 5.904447 6.448318 8.352908 8.043568 8.651730 8.148975 6.935283 7.258674 5.614310 6.756724 5.989263 4.955929 4.331087 8.364334 2.502942 6.367754 9.076145 0.000000 9.215544 5.002479 7.726329 6.241753 5.450351 7.755965 6.389572 6.290593 8.785475 8.341009 3.936839 5.891210 3.426913 7.213648 3.443959 6.602097 2.176103 7.789309 2.179930 7.547718 1.094462 6.308936 5.800302 8.521805 8.240672 6.463589 6.344934 8.595632 9.727947 9.004643 9.325366 7.793073 8.568943 7.681324 4.340749 6.630681 2.515402 2.509929 8.246526 0.000000 C18H19ClNS(1+) 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 0 297.7172999999998 AuxInfo=1/0/N:9,10,19,21,15,17,20,16,7,6,14,18,11,5,8,13,12,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,17.3,20.4/rA:40ClSN4CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s3;s5;s2s8;s2s11;s8;s11;s12;s13;s1s14;s15;s16s18;s17s19;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3469407 0.2104475 0.1632109 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= 73649 LenC2= 13318 LenP2D= 42158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.78D-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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1608.43710712876 -1608.47945007462 -0.042342945862 -1608.71870080383 -0.239250729202 -1608.73021739573 -0.011516591905 -1608.75283247372 -0.022615077990 -1608.75599269203 -0.003160218306 -1608.75611855160 -0.000125859572 -1608.75614641950 -0.000027867904 -1608.75614907184 -0.000002652338 -1608.75637867004 -0.000229598199 -1608.75637928680 -0.000000616759 -1608.75637897100 0.000000315792 -1608.75637945818 -0.000000487174 -1608.75637947318 -0.000000015000 -1608.75637947404 -0.000000000863 -1608.75637947411 -0.000000000067 -1608.75637947410 0.000000000010 -1608.75637947413 -0.000000000034 -1608.75637947 18 1.602433788329e+03 -7.661408353644e+03 2.499060998878e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134197. 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.42D+02 7.70D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 7.72D+01 1.49D+00. 120 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 4.72D-01 9.20D-02. 120 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 4.43D-04 2.36D-03. 83 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 6.04D-08 1.76D-05. 9 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 5.04D-12 2.04D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.06D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 575 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.854 2.954 218.732 7.573 -17.466 171.612 453.242 0.529 396.286 2.182 -67.682 360.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4724.100S 2017-05-11T12:37:33.000+02:00 -100.81185 -88.21281 -14.26849 -10.11205 -10.10000 -10.09281 -10.08764 -10.08685 -10.07231 -10.06731 -10.05930 -10.05118 -10.04999 -10.04893 -10.04162 -10.04149 -10.03979 -10.02247 -10.01978 -10.01606 -10.01502 -9.29071 -7.81385 -7.11679 -7.10265 -7.10211 -5.83714 -5.83221 -5.82282 -1.06861 -0.93910 -0.91897 -0.88894 -0.88760 -0.85195 -0.83722 -0.82503 -0.81355 -0.79551 -0.78883 -0.76612 -0.74084 -0.71089 -0.70510 -0.68055 -0.66134 -0.64610 -0.64157 -0.62171 -0.60822 -0.59379 -0.57742 -0.57081 -0.56378 -0.55450 -0.54897 -0.53521 -0.53013 -0.51583 -0.51296 -0.50867 -0.50531 -0.50109 -0.49748 -0.49640 -0.48076 -0.47917 -0.47065 -0.46649 -0.45676 -0.45352 -0.44663 -0.44452 -0.42078 -0.41823 -0.41625 -0.39470 -0.37515 -0.36510 -0.35417 -0.33980 -0.33545 -0.31415 -0.19445 -0.17455 -0.16059 -0.15207 -0.12279 -0.11922 -0.10311 -0.09803 -0.09048 -0.08246 -0.08062 -0.06716 -0.05883 -0.04821 -0.03780 -0.03082 -0.02316 -0.01300 -0.00698 0.00031 0.00572 0.00964 0.01963 0.02414 0.02686 0.03416 0.03555 0.04188 0.04537 0.05031 0.05383 0.06409 0.06802 0.07305 0.08120 0.08917 0.09418 0.09781 0.10245 0.11321 0.11547 0.13155 0.13284 0.14427 0.14889 0.15671 0.16395 0.17010 0.17784 0.18104 0.18245 0.18728 0.18937 0.19407 0.19977 0.20603 0.21539 0.22008 0.22171 0.22945 0.23356 0.24087 0.25360 0.25514 0.25719 0.26605 0.26793 0.27648 0.27847 0.28491 0.28871 0.29713 0.30392 0.30767 0.31409 0.32165 0.32759 0.33665 0.34555 0.35392 0.37254 0.37574 0.37730 0.38714 0.39692 0.40418 0.40786 0.42205 0.42911 0.44381 0.46305 0.46898 0.47967 0.49472 0.50112 0.50763 0.51612 0.52770 0.54281 0.56572 0.56953 0.58654 0.59251 0.60557 0.62285 0.63524 0.65256 0.65543 0.69006 0.69151 0.71506 0.72703 0.74936 0.75789 0.78684 0.80063 0.81033 0.81539 0.82214 0.83330 0.83675 0.86007 0.86406 0.87742 0.89320 0.89586 0.90460 0.91654 0.93739 0.95731 0.97461 0.99246 0.99796 1.00615 1.01656 1.04883 1.05276 1.06000 1.08036 1.08346 1.08606 1.11558 1.14172 1.14975 1.19724 1.20767 1.21611 1.31329 1.33507 1.37152 1.40060 1.50267 5.03671 5.09162 5.13151 5.76963 5.80174 5.80496 7.46454 8.72420 22.17703 22.25579 22.35955 22.40291 22.41015 22.42421 22.44024 22.44738 22.47117 22.49733 22.52677 22.54937 22.56200 22.57957 22.58088 22.59504 22.65868 22.68073 31.32635 191.73732 217.62954 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 Cl S N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.007341 0.244135 -0.105573 -0.204229 -0.302695 -0.359559 -0.506053 0.588108 -0.606961 -0.602017 0.521996 -0.471646 -0.381862 -0.322024 -0.404666 -0.180030 -0.223127 -0.172846 -0.231170 -0.218272 -0.220643 0.291237 0.289910 0.270021 0.278292 0.290814 0.229369 0.265293 0.272149 0.288002 0.263229 0.280122 0.284070 0.273988 0.236655 0.278652 0.270396 0.249958 0.283553 0.256083 1.00000 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 Cl S N C C C C C C C C C C C C C C C C C C 0.007341 0.244135 -0.105573 0.087008 -0.012784 0.188753 0.014130 0.588108 0.218483 0.225404 0.521996 -0.471646 -0.381862 -0.048036 -0.168011 0.098622 0.047269 -0.172846 0.018788 0.065281 0.035440 1.00000 -2.05857452e-01 3.22819074e+00 7.42841675e-02 2.67853655e+02 2.95373470e+00 2.18731865e+02 7.57309326e+00 -1.74655709e+01 1.71611687e+02 -13.5476 -0.0029 -0.0028 -0.0027 3.2504 6.1190 37.1527 51.1444 78.8546 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1398 51.1258 78.8371 89.1492 102.6081 124.7652 142.6929 209.6661 231.3166 233.5314 239.7766 257.6650 278.3716 287.4941 311.2593 314.1992 339.3782 350.0787 383.9713 394.1336 402.7894 418.9204 433.3848 467.0823 477.0752 508.4880 531.2076 545.5193 554.5930 568.6708 616.3936 641.2038 669.9382 691.1761 708.0345 741.0068 751.2079 757.0407 774.7541 826.1647 839.2142 845.0237 884.2283 897.2238 910.4620 930.2612 960.8060 962.9690 972.1796 975.5707 1004.8732 1011.5864 1014.3171 1032.8009 1042.8930 1066.8879 1078.0237 1096.0961 1100.9390 1113.0619 1134.3912 1138.1759 1176.7042 1181.8323 1201.9808 1207.0720 1222.2861 1225.6166 1238.2146 1250.8799 1269.3984 1289.8297 1296.6373 1312.5835 1338.4116 1346.6893 1352.5959 1364.8669 1383.7406 1389.2241 1420.7115 1432.9986 1444.2337 1456.3724 1463.2584 1464.3169 1468.4917 1476.5228 1481.5602 1487.5099 1494.9132 1555.7836 1581.7452 1584.2146 1599.2717 2954.2017 3006.0591 3019.9901 3022.2268 3024.9263 3051.6390 3096.0651 3126.5404 3130.0794 3136.9994 3137.4939 3144.9708 3149.4527 3152.0113 3152.8565 3158.3141 3162.9725 3178.7975 3182.3260 6.4918 3.4793 3.5654 4.3599 4.4497 4.4088 3.8702 3.9040 4.8446 3.5178 2.5152 1.4538 5.0463 4.0392 4.5701 1.2828 5.5930 3.4989 4.5684 3.0584 4.2998 3.1912 3.2688 3.8664 4.1985 3.9461 4.2897 4.3210 3.5333 3.7404 6.0740 6.3295 6.0997 5.1193 5.8368 4.2391 3.2266 2.5194 1.4956 1.9656 1.3853 2.9220 1.4293 1.7845 2.1982 3.1800 1.5736 2.0517 1.3906 2.0107 1.3482 3.1678 4.9459 5.1660 2.2371 1.8637 2.2423 1.6151 1.6621 1.9787 1.7062 1.6126 1.4587 1.0716 1.6984 1.5121 1.7855 1.8108 1.3611 1.4039 1.3974 1.5877 1.3065 1.3483 1.3666 1.5369 1.9574 5.8632 3.8389 2.3979 1.1492 2.0648 1.1532 2.1725 1.0664 2.4178 1.0858 1.0863 1.0765 1.0611 1.0548 6.9707 6.0679 6.6788 6.6478 1.0808 1.0852 1.0326 1.0632 1.0331 1.0606 1.1020 1.1085 1.1048 1.0882 1.1046 1.1034 1.1029 1.0891 1.0945 1.0901 1.0945 1.1007 1.0972 0.0053 0.0054 0.0131 0.0204 0.0276 0.0404 0.0464 0.1011 0.1527 0.1130 0.0852 0.0569 0.2304 0.1967 0.2609 0.0746 0.3795 0.2526 0.3968 0.2799 0.4110 0.3300 0.3617 0.4970 0.5630 0.6011 0.7132 0.7576 0.6403 0.7127 1.3597 1.5332 1.6130 1.4409 1.7240 1.3714 1.0728 0.8507 0.5289 0.7905 0.5748 1.2293 0.6584 0.8464 1.0736 1.6214 0.8559 1.1210 0.7743 1.1275 0.8021 1.9099 2.9981 3.2467 1.4336 1.2499 1.5353 1.1433 1.1869 1.4443 1.2936 1.2308 1.1900 0.8819 1.4457 1.2981 1.5716 1.6026 1.2295 1.2943 1.3266 1.5563 1.2942 1.3686 1.4424 1.6422 2.1099 6.4352 4.3307 2.7266 1.3666 2.4981 1.4172 2.7149 1.3452 3.0545 1.3796 1.3954 1.3922 1.3834 1.3888 9.9408 8.9447 9.8759 10.0177 5.5575 5.7777 5.5490 5.7216 5.5696 5.8193 6.2235 6.3846 6.3775 6.3092 6.4064 6.4300 6.4455 6.3753 6.4102 6.4067 6.4515 6.5534 6.5466 0.2714 0.2430 0.1110 2.2370 2.5249 0.1610 0.3383 0.4611 1.5697 2.4945 0.9090 0.0725 1.2189 0.2930 1.7019 1.2652 1.7124 1.2700 0.9211 1.7056 1.6427 1.0520 0.7906 17.3686 6.0265 11.6698 3.3612 22.2605 4.2981 3.5387 5.9704 1.3104 10.9833 2.9920 11.6618 3.7769 22.6180 26.6742 51.4736 7.8017 37.9039 20.1649 0.8884 36.3055 4.9965 8.7905 2.6207 14.6447 0.0273 1.2178 0.0931 22.5871 13.9602 10.5220 4.0575 9.6697 7.9731 23.6015 6.9629 11.2348 1.8729 1.9032 5.2116 1.0975 13.7727 8.3740 10.0772 14.5765 2.3464 5.3013 8.9311 2.1893 8.7087 0.5615 1.2066 3.1366 5.7828 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