Gaussian 09 GINC-KIMIK2065 CBGUSER 000232256 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 299.7132999999998 0 1 AuxInfo=1/0/N:21,19,20,16,14,17,18,13,12,5,6,7,8,9,15,11,10,1,3,4,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:40ClSNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s1s10;s10;s11;s12;s2;s13s14;s15;s15;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2713.inp" -scrdir="/scratch/" chk=000232256.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232256 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 11 9 15 5 6 9 7 8 10 7 22 23 8 24 25 26 27 28 29 30 31 11 12 13 14 32 16 33 16 34 17 18 35 19 36 20 37 21 38 21 39 40 1.7233 1.8311 1.7619 1.5006 1.5031 1.4797 1.4983 1.5011 1.4415 1.5423 1.1122 1.1131 1.5412 1.1108 1.1125 1.1124 1.1116 1.1108 1.1126 1.1119 1.1103 1.4121 1.4082 1.3955 1.3964 1.0885 1.3977 1.0907 1.398 1.0899 1.398 1.3954 1.0883 1.3986 1.0902 1.3991 1.0942 1.3995 1.0884 1.3989 1.0883 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 7 7 8 3 3 3 7 7 22 3 3 3 8 8 24 4 4 4 5 5 26 4 4 4 6 6 28 2 2 2 3 3 30 4 4 11 1 1 10 10 10 14 11 11 16 12 12 16 2 2 17 13 13 14 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 15 6 9 9 8 10 10 7 22 23 22 23 23 8 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 3 30 31 30 31 31 11 12 12 10 13 13 14 32 32 16 33 33 16 34 34 17 18 18 14 35 35 19 36 36 20 37 37 21 38 38 21 39 39 20 40 40 105.6111 109.9234 111.8939 111.1447 110.1637 114.9969 113.1998 109.2767 112.7172 108.5946 109.7052 108.931 107.5337 109.1379 108.5681 112.7819 109.1456 109.4969 107.6426 108.4692 112.9508 108.6226 109.5817 109.3217 107.8426 108.5385 109.5632 111.9102 109.4999 110.0057 107.2993 108.2144 105.173 109.422 115.4386 110.5275 107.8372 118.0279 123.9105 117.953 120.4096 117.9776 121.608 120.5325 120.1529 119.3137 119.4765 120.1073 120.4144 120.5945 119.5677 119.8371 116.7868 121.7027 121.4322 119.8329 119.901 120.266 119.052 120.8855 120.0624 119.0519 120.5342 120.4138 120.1388 119.8462 120.0146 120.1898 119.8019 120.0076 120.132 119.9005 119.9675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 9 9 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 12 12 4 4 11 11 1 1 10 10 10 10 32 32 11 11 33 33 12 12 34 34 2 2 18 18 2 2 17 17 15 15 36 36 15 15 37 37 17 17 38 38 18 18 39 39 2 2 2 2 2 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 15 15 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 30 31 17 18 7 22 23 7 22 23 8 24 25 8 24 25 2 30 31 2 30 31 5 26 27 5 26 27 6 28 29 6 28 29 11 12 11 12 4 26 27 4 26 27 4 26 27 4 28 29 4 28 29 4 28 29 1 13 1 13 14 32 14 32 16 33 16 33 16 34 16 34 14 35 14 35 13 35 13 35 19 36 19 36 20 37 20 37 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 40 74.6231 -161.475 -45.8712 131.6636 -51.5101 60.2298 -62.0241 178.9343 -175.7714 61.9746 -57.067 -60.1984 -179.0662 61.7341 175.3684 56.5007 -62.699 75.6149 -41.8785 -164.5827 -161.0735 81.4332 -41.2711 61.3005 -60.3786 -179.9708 -169.3358 68.985 -50.6072 -61.396 179.0785 60.1919 168.2771 48.7516 -70.135 152.6998 -23.4277 -79.4486 104.424 -60.0598 63.6621 -178.3459 63.9842 -172.2938 -54.3019 -178.5547 -54.8327 63.1592 60.0186 179.5838 -62.7291 178.5259 -61.9089 55.7782 -63.8766 55.6886 173.3757 2.5876 -176.601 178.9495 -0.239 175.8911 -4.4582 -0.239 179.4116 -178.7803 0.7257 0.4272 179.9332 0.5291 -179.7663 -179.1245 0.5802 -0.1353 179.7167 -179.6398 0.2123 -0.3383 179.8102 179.9578 0.1063 176.5954 -3.4494 -0.24 179.7151 -176.9765 3.1037 -0.297 179.7832 0.5244 -179.6939 -179.4311 0.3505 0.5521 -179.7685 -179.528 0.1514 -0.2732 179.764 179.9456 -0.0172 -0.2724 179.6904 -179.9511 0.0117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 240 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= 12444 LenP2D= 38405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00390 0.00498 0.00608 0.00716 0.00813 0.00905 0.01166 0.01459 0.01664 0.01791 0.01905 0.02008 0.02071 0.02094 0.02102 0.02102 0.02105 0.02108 0.02110 0.02113 0.02120 0.02125 0.02131 0.02137 0.02144 0.02459 0.02555 0.03152 0.04050 0.04508 0.04742 0.05321 0.05628 0.06038 0.06106 0.06195 0.06879 0.07657 0.08610 0.08712 0.08812 0.08915 0.08980 0.09709 0.11677 0.12660 0.14294 0.14824 0.15407 0.15851 0.15969 0.15998 0.15998 0.16000 0.16003 0.16030 0.16075 0.16306 0.17083 0.17821 0.20584 0.21421 0.21918 0.21975 0.22029 0.22637 0.22794 0.23620 0.24614 0.24893 0.25403 0.25966 0.27172 0.28215 0.29515 0.30318 0.31123 0.31579 0.32156 0.32248 0.32324 0.32333 0.32348 0.32385 0.32410 0.32425 0.32553 0.32697 0.33085 0.34138 0.34354 0.34732 0.34783 0.34830 0.34989 0.35000 0.35011 0.35024 0.35144 0.36246 0.36869 0.39488 0.41709 0.42277 0.42389 0.44392 0.45317 0.45589 0.45808 0.45964 0.46121 0.46220 0.49166 0.49525 RFO step: Lambda=-5.06189593D-08. 1 2 3 0.00192860 0.00000144 0.00000000 0.00000073 0.00000006 0.00000006 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 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 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 3.46993 3.61133 3.48346 2.79587 2.80845 2.75815 2.79538 2.80844 2.67907 2.90777 2.11258 2.08907 2.90401 2.09017 2.10970 2.10836 2.08609 2.07867 2.10707 2.10460 2.08309 2.69891 2.70104 2.65548 2.66348 2.06769 2.67210 2.06763 2.66894 2.07024 2.67719 2.67657 2.06806 2.67113 2.07019 2.67177 2.07020 2.67344 2.07092 2.67335 2.07170 2.07042 1.77731 1.95086 1.99188 1.99431 1.94760 2.06982 2.07877 1.93050 1.94139 1.88794 1.90187 1.90910 1.89243 1.91281 1.89803 1.95445 1.90890 1.89680 1.89239 1.91706 1.94983 1.90500 1.89621 1.90175 1.89331 1.92583 1.91729 1.91375 1.91355 1.89981 1.89322 1.98991 1.78223 1.86964 1.99326 1.91448 1.90662 2.14096 2.12037 2.02116 2.10487 2.03396 2.14286 2.12977 2.07136 2.08180 2.09196 2.08305 2.10776 2.10180 2.08430 2.09693 2.05049 2.13302 2.09915 2.07821 2.09244 2.11246 2.09003 2.09277 2.10033 2.08520 2.07947 2.11843 2.10031 2.08515 2.09765 2.10498 2.08359 2.09448 2.08641 2.09745 2.09932 1.34664 -2.77774 -0.77480 2.49877 -0.67723 0.99836 -1.11777 3.08886 -2.98810 1.17896 -0.89760 -0.99721 -3.08315 1.10912 2.99048 0.90454 -1.18637 1.23225 -0.80774 -2.95450 -2.77547 1.46773 -0.67902 0.99777 -1.10768 3.08175 -2.76801 1.40973 -0.68403 -1.01175 -3.12349 1.08067 2.75760 0.64586 -1.43318 2.75286 -0.34685 -1.05998 2.12349 -0.98070 1.15684 -3.06667 1.15865 -2.98699 -0.92731 -3.05844 -0.92090 1.13877 0.98946 3.10343 -1.11135 3.06872 -1.10050 0.96791 -1.15150 0.96247 3.03088 -0.05486 -3.13565 3.04706 -0.03372 3.11359 -0.05219 0.01116 3.12856 -3.05501 0.05589 0.02808 3.13899 0.01680 3.13966 -3.10046 0.02240 0.00153 3.13002 -3.10893 0.01956 -0.02331 3.13153 3.13715 0.00881 3.10575 -0.04671 -0.00213 3.12859 -3.12412 0.00410 -0.01788 3.11035 0.01667 -3.13864 -3.11400 0.01388 0.02365 -3.13562 -3.10427 0.01964 -0.01101 3.13289 -3.13879 0.00511 -0.00929 3.12999 -3.13309 0.00619 0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 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-0.00002 -0.00004 0.00011 0.00006 0.00006 0.00017 0.00012 0.00012 0.00006 0.00002 0.00002 0.00013 0.00016 0.00002 0.00005 -0.00014 -0.00015 -0.00003 -0.00004 0.00004 0.00003 0.00001 0.00000 -0.00005 0.00007 -0.00004 0.00008 -0.00009 0.00001 -0.00008 0.00002 0.00011 0.00001 -0.00001 -0.00010 0.00027 0.00020 0.00008 0.00000 -0.00016 -0.00053 0.00003 -0.00034 -0.00016 -0.00005 -0.00009 0.00002 -0.00005 -0.00011 0.00032 0.00026 0.00014 0.00001 0.00002 -0.00010 -0.00003 0.00010 0.00003 0.00015 -0.00002 -0.00008 0.00004 0.00000 -0.00006 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00002 0.00005 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00018 -0.00003 -0.00007 -0.00025 0.00007 0.00017 0.00011 0.00000 0.00001 0.00000 -0.00004 0.00008 -0.00006 -0.00005 0.00004 0.00008 -0.00001 -0.00002 -0.00005 0.00002 -0.00002 0.00003 0.00003 -0.00005 0.00000 -0.00002 0.00004 0.00001 -0.00009 0.00005 0.00002 0.00012 -0.00006 0.00003 -0.00007 0.00004 -0.00006 -0.00002 -0.00001 0.00003 0.00000 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00026 0.00026 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00003 -0.00003 -0.00004 0.00011 -0.00009 0.00003 -0.00004 0.00002 0.00006 -0.00007 0.00001 -0.00006 0.00003 0.00002 0.00031 0.00025 0.00017 0.00195 0.00216 0.00010 0.00014 0.00020 -0.00036 -0.00032 -0.00026 -0.00019 -0.00017 -0.00019 0.00019 0.00020 0.00018 -0.00099 -0.00095 -0.00085 -0.00135 -0.00131 -0.00121 -0.00016 -0.00019 -0.00020 0.00039 0.00036 0.00035 0.00007 0.00018 0.00012 -0.00050 -0.00040 -0.00045 -0.00029 -0.00020 0.00029 0.00038 0.00010 0.00010 0.00009 0.00010 0.00009 0.00008 0.00005 0.00005 0.00003 0.00009 0.00006 0.00006 0.00011 0.00008 0.00008 0.00003 0.00001 0.00001 0.00010 0.00016 0.00002 0.00008 -0.00014 -0.00016 -0.00006 -0.00008 0.00004 0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00000 0.00005 -0.00007 0.00000 -0.00006 0.00002 0.00009 0.00002 0.00004 -0.00004 0.00040 0.00024 0.00019 0.00002 -0.00026 -0.00077 -0.00005 -0.00056 -0.00022 -0.00010 -0.00006 0.00007 -0.00005 -0.00012 0.00047 0.00040 0.00012 0.00006 0.00000 -0.00007 0.00002 0.00008 0.00009 0.00015 3.46991 3.61126 3.48351 2.79587 2.80839 2.75813 2.79537 2.80843 2.67904 2.90780 2.11260 2.08909 2.90406 2.09022 2.10971 2.10835 2.08609 2.07867 2.10707 2.10458 2.08312 2.69893 2.70104 2.65549 2.66348 2.06769 2.67211 2.06762 2.66893 2.07022 2.67721 2.67655 2.06806 2.67111 2.07019 2.67177 2.07018 2.67345 2.07092 2.67333 2.07170 2.07040 1.77749 1.95083 1.99181 1.99406 1.94767 2.06999 2.07888 1.93050 1.94141 1.88795 1.90183 1.90917 1.89237 1.91276 1.89807 1.95453 1.90889 1.89678 1.89235 1.91707 1.94980 1.90503 1.89624 1.90170 1.89331 1.92581 1.91733 1.91376 1.91346 1.89985 1.89324 1.99003 1.78217 1.86967 1.99319 1.91451 1.90657 2.14094 2.12036 2.02119 2.10487 2.03400 2.14283 2.12977 2.07134 2.08182 2.09197 2.08306 2.10774 2.10179 2.08431 2.09693 2.05024 2.13329 2.09915 2.07822 2.09240 2.11249 2.09003 2.09280 2.10030 2.08517 2.07959 2.11834 2.10034 2.08511 2.09766 2.10504 2.08352 2.09449 2.08635 2.09749 2.09935 1.34695 -2.77749 -0.77463 2.50072 -0.67507 0.99846 -1.11763 3.08906 -2.98846 1.17863 -0.89787 -0.99740 -3.08332 1.10893 2.99067 0.90474 -1.18619 1.23126 -0.80869 -2.95534 -2.77682 1.46642 -0.68023 0.99761 -1.10787 3.08155 -2.76762 1.41009 -0.68367 -1.01168 -3.12331 1.08079 2.75709 0.64546 -1.43363 2.75258 -0.34705 -1.05969 2.12386 -0.98060 1.15694 -3.06658 1.15875 -2.98689 -0.92723 -3.05840 -0.92086 1.13881 0.98955 3.10349 -1.11128 3.06882 -1.10042 0.96799 -1.15146 0.96248 3.03089 -0.05476 -3.13549 3.04709 -0.03365 3.11345 -0.05235 0.01110 3.12848 -3.05497 0.05591 0.02807 3.13896 0.01678 3.13969 -3.10046 0.02245 0.00146 3.13002 -3.10898 0.01958 -0.02323 3.13155 3.13718 0.00877 3.10615 -0.04648 -0.00194 3.12861 -3.12439 0.00333 -0.01793 3.10979 0.01645 -3.13874 -3.11405 0.01394 0.02360 -3.13574 -3.10380 0.02004 -0.01089 3.13294 -3.13879 0.00504 -0.00928 3.13007 -3.13301 0.00634 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.008775 0.001929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.078113e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 11 9 15 5 6 9 7 8 10 7 22 23 8 24 25 26 27 28 29 30 31 11 12 13 14 32 16 33 16 34 17 18 35 19 36 20 37 21 38 21 39 40 1.8362 1.911 1.8434 1.4795 1.4862 1.4595 1.4792 1.4862 1.4177 1.5387 1.1179 1.1055 1.5367 1.1061 1.1164 1.1157 1.1039 1.1 1.115 1.1137 1.1023 1.4282 1.4293 1.4052 1.4095 1.0942 1.414 1.0941 1.4123 1.0955 1.4167 1.4164 1.0944 1.4135 1.0955 1.4138 1.0955 1.4147 1.0959 1.4147 1.0963 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 6 7 7 8 3 3 3 7 7 22 3 3 3 8 8 24 4 4 4 5 5 26 4 4 4 6 6 28 2 2 2 3 3 30 4 4 11 1 1 10 10 10 14 11 11 16 12 12 16 2 2 17 13 13 14 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 15 6 9 9 8 10 10 7 22 23 22 23 23 8 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 3 30 31 30 31 31 11 12 12 10 13 13 14 32 32 16 33 33 16 34 34 17 18 18 14 35 35 19 36 36 20 37 37 21 38 38 21 39 39 20 40 40 101.8324 111.7761 114.1265 114.2657 111.5895 118.5917 119.105 110.6097 111.2335 108.1713 108.9691 109.3832 108.4283 109.5958 108.7492 111.9818 109.3719 108.6786 108.4261 109.8392 111.7168 109.1482 108.6449 108.9622 108.4789 110.3419 109.8528 109.6497 109.6382 108.8509 108.4734 114.0133 102.1145 107.1226 114.2054 109.6914 109.2415 122.6677 121.4883 115.8039 120.5999 116.5374 122.7769 122.027 118.68 119.2786 119.8605 119.35 120.7657 120.4243 119.4216 120.1453 117.4846 122.2133 120.2726 119.0724 119.888 121.0352 119.7498 119.9071 120.3401 119.4733 119.1451 121.3771 120.3389 119.4703 120.1862 120.6064 119.3809 120.005 119.5424 120.1752 120.2823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 15 9 9 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 12 12 4 4 11 11 1 1 10 10 10 10 32 32 11 11 33 33 12 12 34 34 2 2 18 18 2 2 17 17 15 15 36 36 15 15 37 37 17 17 38 38 18 18 39 2 2 2 2 2 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 15 15 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 30 31 17 18 7 22 23 7 22 23 8 24 25 8 24 25 2 30 31 2 30 31 5 26 27 5 26 27 6 28 29 6 28 29 11 12 11 12 4 26 27 4 26 27 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-0.6309 179.5012 -179.8394 0.2928 -0.5323 179.3354 -179.513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.7132999999998 AuxInfo=1/0/N:21,19,20,16,14,17,18,13,12,5,6,7,8,9,15,11,10,1,3,4,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:40ClSNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s1s10;s10;s11;s12;s2;s13s14;s15;s15;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.869886 0.000000 5.231160 2.690105 0.000000 2.970115 5.426331 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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 0.74381 1.22405 0.97436 1.00968 1.08798 0.91875 1.80369 1.78779 1.79758 0.22679 0.22815 0.22768 0.94033 0.73739 0.85844 0.94242 0.63244 0.85496 0.74100 1.22742 0.97699 1.00792 1.06902 0.84056 1.80072 1.79843 1.79896 0.21014 0.21069 0.21118 0.73459 0.70423 0.70313 0.59135 0.52731 0.61477 1.15954 0.83072 0.84038 0.76136 0.92396 1.15255 0.89834 0.09467 0.36271 0.05950 1.15939 0.83077 0.82631 0.81335 0.92282 1.18481 0.90501 0.08302 0.38932 0.05986 1.17433 0.81413 0.72865 0.65050 0.88032 0.91266 0.83547 0.07301 0.17223 0.11505 1.17435 0.81416 0.73243 0.63144 0.86828 0.91400 0.84199 0.11463 0.16057 0.12371 1.17434 0.81415 0.73172 0.65120 0.87048 0.91375 0.84312 0.11192 0.16442 0.12819 1.17434 0.81410 0.73078 0.65270 0.88076 0.91591 0.82665 0.11677 0.17067 0.11987 1.17435 0.81416 0.72369 0.79214 0.81273 0.88535 0.93065 0.11168 0.18727 0.24684 1.17436 0.81394 0.76274 0.29145 0.85117 0.87837 0.85263 -0.14960 -0.08348 0.07662 1.17435 0.81383 0.74666 0.67022 0.95284 0.80049 0.85012 0.10739 0.03866 0.19789 1.17432 0.81406 0.75159 0.52080 0.93335 0.87030 0.83761 0.09090 0.10098 0.23091 1.17436 0.81405 0.75353 0.50532 0.91277 0.88834 0.82817 0.08008 0.07428 0.19377 1.17437 0.81410 0.75353 0.52500 0.90823 0.89835 0.81819 -0.01225 0.17537 0.19531 1.17434 0.81399 0.74812 0.59203 0.93309 0.86591 0.82372 0.01415 0.08345 0.14854 1.17437 0.81415 0.75433 0.52069 0.93216 0.88143 0.81323 0.12596 0.06359 0.15692 1.17438 0.81405 0.75535 0.51819 0.91672 0.90130 0.80592 0.03721 0.15484 0.21586 1.17437 0.81401 0.75598 0.51327 0.96509 0.86252 0.79924 0.21732 -0.04570 0.13742 1.17440 0.81415 0.75758 0.49914 0.94430 0.87677 0.79779 0.15767 0.02177 0.16831 1.17439 0.81411 0.75649 0.50872 0.92733 0.89104 0.80101 0.00211 0.14299 0.21493 1.17439 0.81416 0.75617 0.51065 0.92250 0.89287 0.80578 0.00434 0.14695 0.21378 0.51134 0.28394 0.50808 0.26124 0.51308 0.27701 0.51088 0.27477 0.51253 0.29136 0.51110 0.26003 0.51036 0.25832 0.51152 0.27595 0.50841 0.23549 0.50784 0.21788 0.51866 0.23700 0.51437 0.23207 0.51847 0.25131 0.51840 0.24568 0.51631 0.22496 0.50853 0.19923 0.51939 0.24815 0.51981 0.24951 0.51944 0.24942 0.5800 -1.2111 0.7428 1.5346 -134.5511 -132.9134 -138.6805 -5.1920 -6.1626 1.0380 0.8306 2.4682 -3.2988 -5.1920 -6.1626 1.0380 -2.7470 -70.9148 -30.1167 -7.6578 -79.4892 13.4948 6.3952 -22.6062 -6.7664 15.2818 -10557.7923 -1667.3998 -875.3340 -146.5082 -97.3833 -79.1033 1.7748 -82.6738 9.4002 -2205.2419 -2213.9975 -416.6927 -17.7614 -122.8582 -6.2344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.7132999999998 AuxInfo=1/0/N:21,19,20,16,14,17,18,13,12,5,6,7,8,9,15,11,10,1,3,4,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:40ClSNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s1s10;s10;s11;s12;s2;s13s14;s15;s15;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.017997 0.000000 5.209590 2.837694 0.000000 3.152887 5.546067 2.875924 0.000000 5.141898 3.373687 1.479510 2.469985 0.000000 4.039254 4.172622 1.486168 2.481545 2.455417 0.000000 4.561249 4.640187 2.481799 1.479249 1.538726 2.905730 0.000000 3.272870 5.237566 2.470259 1.486164 2.886102 1.536736 2.452486 0.000000 6.320215 1.911036 1.459549 4.286771 2.466692 2.474242 3.806976 3.800322 0.000000 2.842763 6.915385 4.288941 1.417702 3.765832 3.776780 2.491042 2.503645 5.704442 0.000000 1.836207 8.005478 5.243110 2.497085 4.868487 4.400104 3.796375 3.175195 6.583872 1.428200 0.000000 4.136911 7.483417 5.136751 2.483890 4.407442 4.917480 2.905935 3.628941 6.567058 1.429331 2.420729 0.000000 2.766215 9.335344 6.608237 3.790432 6.151669 5.791348 4.953130 4.500877 7.970320 2.487446 1.405220 2.813400 0.000000 4.631377 8.890404 6.525239 3.779955 5.787524 6.199305 4.300603 4.839110 7.957542 2.483199 2.799984 1.409452 2.436178 0.000000 8.547811 1.843370 3.503547 6.058460 4.401339 4.577507 5.305276 5.437989 2.914574 7.360232 8.459271 7.863568 9.749274 9.240596 0.000000 4.098661 9.738773 7.168516 4.300287 6.548672 6.576407 5.164685 5.201282 8.586686 2.882743 2.439815 2.448955 1.414014 1.412343 10.108303 0.000000 9.937111 2.795633 4.898822 7.471174 5.759436 5.941466 6.681767 6.825727 4.145825 8.760500 9.866631 9.215424 11.148015 10.579848 1.416709 11.480784 0.000000 7.858303 2.861425 3.279804 5.418583 4.313691 4.062595 4.869841 4.632809 3.222214 6.617600 7.682391 7.103773 8.916840 8.430014 1.416379 9.258540 2.456888 0.000000 10.633445 4.123770 5.845890 8.218279 6.795225 6.720645 7.527956 7.446755 5.267933 9.427699 10.513957 9.827122 11.743166 11.138971 2.447940 12.037610 1.413503 2.832129 0.000000 8.727176 4.166913 4.578466 6.420328 5.630274 5.136212 5.991381 5.514130 4.572949 7.491493 8.508383 7.898248 9.662843 9.139811 2.444510 9.956271 2.826290 1.413838 2.444667 0.000000 10.092383 4.673201 5.720217 7.767300 6.747591 6.384395 7.238510 6.886610 5.446730 8.869685 9.907677 9.242346 11.070579 10.488570 2.831178 11.344182 2.453489 2.457017 1.414726 1.414678 0.000000 4.886186 3.936933 2.153317 2.766810 1.117931 2.768472 2.176182 3.332453 2.820520 3.950697 4.840809 4.726589 6.118121 6.019910 5.216204 6.632557 6.533229 5.259969 7.654529 6.606464 7.692144 0.000000 6.221368 2.863693 2.105040 3.422350 1.105487 3.398038 2.172298 3.867397 2.644523 4.620573 5.824075 5.015262 7.043044 6.381866 4.046404 7.290712 5.298614 4.205663 6.407924 5.547584 6.519907 1.803670 0.000000 4.616409 4.312626 2.118682 3.433434 3.401852 1.106070 3.888890 2.170841 2.665675 4.630966 5.140196 5.765987 6.492165 7.007660 4.375249 7.327068 5.639314 3.757567 6.277390 4.657404 5.863854 3.777343 4.209836 0.000000 3.604272 4.695259 2.167288 2.769973 2.776522 1.116403 3.346502 2.169516 2.842260 3.951034 4.323601 5.225688 5.717562 6.430945 5.385171 6.648984 6.715029 5.048588 7.592499 6.166785 7.360145 2.622283 3.783367 1.802874 0.000000 5.298536 4.579071 2.774098 2.157383 2.170287 3.346906 1.115694 2.766321 4.072238 2.969470 4.361250 3.045128 5.413114 4.416185 4.915943 5.443282 6.240359 4.333246 6.948060 5.318951 6.561056 3.089672 2.447229 4.135632 4.055692 0.000000 4.874966 5.305204 3.426205 2.116142 2.165688 3.886020 1.103911 3.402589 4.619196 2.640891 3.914341 2.709801 4.891369 3.976543 6.145463 4.924390 7.478680 5.825837 8.379873 6.959196 8.160388 2.448375 2.528421 4.921710 4.132108 1.801147 0.000000 2.550583 6.196920 3.422829 2.128141 3.880341 2.169730 3.404016 1.099983 4.625302 2.656479 2.806296 3.921130 4.066077 4.913757 6.338691 4.979480 7.695007 5.471338 8.243516 6.224411 7.601104 4.142029 4.910583 2.519971 2.462717 3.768075 4.227855 0.000000 4.174070 5.194626 2.738895 2.136914 3.289454 2.170736 2.724101 1.115015 4.047819 2.964150 3.794903 3.757974 4.975136 4.956844 5.049259 5.472942 6.387560 4.032964 6.842724 4.731353 6.137912 4.010806 4.070259 2.465520 3.087599 2.565815 3.737751 1.797355 0.000000 6.424315 2.405352 2.168770 4.659274 2.704487 2.994955 4.190151 4.374987 1.113704 6.044946 6.831075 6.959777 8.215124 8.321155 3.804872 8.888748 4.898140 4.299513 6.124251 5.652082 6.445471 2.615955 2.862545 3.329976 2.950867 4.676753 4.822394 5.120779 4.835713 0.000000 6.510555 2.471358 2.104673 4.815546 3.403977 2.585817 4.586024 4.005082 1.102324 6.209246 6.961621 7.171016 8.357080 8.537120 2.911933 9.071324 4.016865 3.095228 4.987557 4.271016 5.095430 3.744930 3.696133 2.305191 2.980878 4.783127 5.498161 4.665684 4.184187 1.806823 0.000000 5.015277 6.953304 4.906091 2.707010 4.086722 4.991973 2.561366 3.837259 6.296845 2.177460 3.417533 1.094176 3.907256 2.166152 7.299216 3.433825 8.600933 6.591890 9.207595 7.385184 8.670951 4.579085 4.483049 5.842466 5.444744 2.408982 2.301223 4.383927 3.774170 6.749433 6.978236 0.000000 2.847407 10.159889 7.377760 4.659059 7.003624 6.421829 5.909539 5.211779 8.684768 3.465754 2.163098 3.907217 1.094142 3.435540 10.582944 2.186181 11.983159 9.742462 12.571508 10.468274 11.880358 6.877224 7.946524 7.047757 6.228751 6.424242 5.874178 4.598326 5.751703 8.877110 8.998051 5.001198 0.000000 5.726361 9.430225 7.252929 4.651267 6.438236 7.074865 4.924449 5.729656 8.673285 3.465825 3.895435 2.168810 3.433189 1.095523 9.738777 2.179204 11.029425 8.936384 11.549140 9.590525 10.894631 6.736277 6.891101 7.883041 7.375096 4.882864 4.490437 5.893518 5.721758 9.064008 9.302058 2.482815 4.349612 0.000000 4.940508 10.820214 8.262436 5.394636 7.625850 7.653987 6.230665 6.267366 9.680962 3.977085 3.430462 3.445781 2.176993 2.187716 11.170669 1.094371 12.534038 10.296206 13.059978 10.946587 12.331353 7.689523 8.343767 8.381228 7.706171 6.474421 5.932589 5.987242 6.506470 9.974018 10.160179 4.342794 2.519114 2.526760 0.000000 10.566717 2.896588 5.423597 8.107842 6.165800 6.553984 7.234752 7.555717 4.467978 9.434751 10.547802 9.899158 11.853426 11.282123 2.180556 12.197495 1.095499 3.447766 2.182314 3.921640 3.447158 6.823492 5.597998 6.316107 7.210695 6.885180 7.947685 8.446280 7.224335 5.010856 4.416427 9.266889 12.688192 11.727729 13.261355 0.000000 6.804028 2.993885 2.441738 4.340548 3.480566 3.125251 3.889670 3.557492 2.816849 5.530942 6.587143 6.065822 7.824121 7.396997 2.172009 8.188280 3.442392 1.095501 3.927187 2.193615 3.456535 4.457468 3.571397 2.958885 4.171909 3.394435 4.898994 4.430851 2.964459 3.921202 2.830223 5.620018 8.651021 7.953229 9.233428 4.342485 0.000000 11.714460 4.968141 6.893268 9.306100 7.817263 7.781505 8.584847 8.538802 6.224547 10.517799 11.609566 10.895352 12.837580 12.202008 3.438397 13.119106 2.173272 3.927995 1.095883 3.440478 2.182087 8.649588 7.373276 7.314006 8.624101 7.998495 9.408954 9.326322 7.934792 7.009021 5.922665 10.249949 13.666788 12.585400 14.136864 2.506067 5.022976 0.000000 8.463940 5.033958 4.903669 6.308541 5.947716 5.213728 6.061451 5.327524 5.160069 7.235463 8.181544 7.606568 9.251897 8.759685 3.435674 9.521494 3.922574 2.172943 3.439640 1.096294 2.180438 6.946828 6.005752 4.695074 6.288645 5.329479 7.053218 5.921024 4.416264 6.268642 4.831054 7.157216 10.030247 9.201873 10.467551 5.017919 2.522234 4.349316 0.000000 10.830262 5.768663 6.703250 8.589128 7.742975 7.261168 8.129022 7.657237 6.493144 9.615122 10.618594 9.942211 11.726063 11.128219 3.926799 11.968638 3.446074 3.449396 2.181752 2.182856 1.095621 8.708488 7.544877 6.676973 8.259020 7.392910 9.058020 8.299680 6.832729 7.504623 6.085203 9.378880 12.518684 11.498775 12.919599 4.352578 4.364233 2.516463 2.515395 0.000000 0.5758675 0.1017489 0.0983525 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= 245 246 246 246 246 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 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= 12347 LenP2D= 38004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.23D-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= 245 245 245 245 246 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1625.23690578555 -1625.32083031298 -0.083924527436 -1625.53390055557 -0.213070242589 -1625.53438543640 -0.000484880831 -1625.57118583791 -0.036800401509 -1625.57183051672 -0.000644678812 -1625.57189962578 -0.000069109062 -1625.57191754098 -0.000017915198 -1625.57220156160 -0.000284020621 -1625.57220780862 -0.000006247015 -1625.57220547009 0.000002338524 -1625.57220892227 -0.000003452175 -1625.57220896964 -0.000000047366 -1625.57220897084 -0.000000001209 -1625.57220897092 -0.000000000074 -1625.57220897091 0.000000000013 -1625.57220897 16 1.619979656021e+03 -7.507794195799e+03 2.419719856329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28195563e-01 -4.76496126e-01 2.92248568e-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 17 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003352250 0.040940867 0.022124294 -0.010674349 0.027969473 -0.037838914 0.014046018 0.017461027 0.006301363 -0.005844257 -0.018747597 -0.002449933 -0.004809035 -0.011684274 -0.002091563 -0.002606813 -0.009016843 0.002721729 0.004290602 0.010001334 -0.000274685 0.002205171 0.012065707 0.002921153 0.007775081 -0.005956115 0.011964948 -0.009456158 0.013240576 -0.001519024 0.005296853 -0.027588265 -0.011922423 -0.005731525 -0.000762941 -0.003085138 0.006554152 0.001049736 0.004086768 0.002071694 -0.010177909 -0.005576349 -0.000075498 -0.001761331 0.006194848 0.008820681 -0.005813908 -0.000796731 -0.010577264 0.000620972 -0.000605366 0.012317975 -0.009107082 0.004745075 -0.009452139 -0.001292931 -0.000217858 0.004638161 -0.005035148 0.004304578 -0.005624676 -0.009105003 0.005589121 0.001319710 0.001942478 0.002873455 0.000852119 0.000413966 0.004903577 0.000120857 -0.000404489 -0.002901196 0.001594053 0.000861565 -0.001968130 -0.002188417 -0.000439864 0.001778670 -0.001463326 -0.000128602 0.003988927 -0.001924724 0.000331994 -0.004729774 -0.001022400 -0.001043738 -0.002872969 0.002039944 -0.000372129 -0.001450301 0.003226839 -0.002683612 -0.003224064 -0.003541541 -0.000430237 -0.002054823 0.001464044 0.001869091 0.001294551 0.000385447 -0.003472381 -0.001844871 0.004228971 -0.001722555 -0.000044571 -0.000025745 0.003340492 -0.001307705 -0.000463269 0.002595800 -0.001620970 -0.005040421 -0.000087841 0.000335447 0.003007439 -0.003880323 0.001977822 -0.002382006 -0.003989962 0.002291033 0.040940867 0.008561813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1625.59061945130 -1625.59065081950 -0.000031368200 -1625.59065062011 0.000000199392 -1625.59065099478 -0.000000374665 -1625.59065102153 -0.000000026753 -1625.59065102637 -0.000000004844 -1625.59065102653 -0.000000000154 -1625.59065102655 -0.000000000023 -1625.59065102650 0.000000000049 -1625.59065103 9 1.619197760985e+03 -7.455802020723e+03 2.394034956908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.702293 -88.081134 -14.018175 -14.006994 -9.963444 -9.958230 -9.956712 -9.934521 -9.934510 -9.932418 -9.932082 -9.927594 -9.918114 -9.913331 -9.912186 -9.910629 -9.907885 -9.907331 -9.907209 -9.904979 -9.902221 -9.181321 -7.682320 -7.006927 -6.993540 -6.993032 -5.705572 -5.700597 -5.691631 -0.882367 -0.849667 -0.797596 -0.779314 -0.757259 -0.719122 -0.705237 -0.693532 -0.674633 -0.671073 -0.659533 -0.623229 -0.599007 -0.576561 -0.553735 -0.545414 -0.540187 -0.521156 -0.508035 -0.485433 -0.459585 -0.448300 -0.437255 -0.433147 -0.424450 -0.417529 -0.412130 -0.402563 -0.400765 -0.397393 -0.391307 -0.382548 -0.374593 -0.371206 -0.358577 -0.348800 -0.342485 -0.334524 -0.330900 -0.324491 -0.322683 -0.317135 -0.312509 -0.308770 -0.302181 -0.286954 -0.275553 -0.265443 -0.249865 -0.243454 -0.226033 -0.223196 -0.188133 -0.182033 -0.174767 -0.045912 -0.040667 -0.039823 -0.038010 -0.016907 0.009200 0.025384 0.071554 0.077605 0.082935 0.088290 0.094884 0.102728 0.105657 0.110276 0.124982 0.126162 0.128782 0.131528 0.133488 0.139671 0.141471 0.142707 0.145829 0.150769 0.157634 0.161171 0.168906 0.175559 0.184650 0.187532 0.192366 0.196433 0.200801 0.211959 0.217127 0.219958 0.226458 0.234832 0.242553 0.254178 0.260633 0.266445 0.271555 0.273411 0.281185 0.283880 0.305253 0.309398 0.312264 0.316546 0.324404 0.336362 0.337929 0.340085 0.349112 0.351293 0.356127 0.360337 0.364577 0.365322 0.369089 0.376380 0.381055 0.385193 0.390126 0.396611 0.397451 0.403388 0.407225 0.413756 0.414616 0.418245 0.424172 0.426654 0.429816 0.438424 0.441500 0.456001 0.458619 0.469956 0.475986 0.481655 0.485141 0.519591 0.532431 0.535675 0.548936 0.563398 0.580084 0.589214 0.595190 0.605889 0.612324 0.616342 0.625370 0.631053 0.644290 0.656523 0.675175 0.683129 0.688088 0.701622 0.717656 0.746435 0.750522 0.764809 0.790088 0.799000 0.825648 0.832822 0.865056 0.874826 0.900830 0.910673 0.916794 0.924680 0.937079 0.942631 0.951072 0.961479 0.985791 0.996414 1.007762 1.014626 1.016338 1.048670 1.049563 1.065471 1.076483 1.098322 1.119488 1.138345 1.141246 1.144396 1.156319 1.161453 1.175267 1.189798 1.209787 1.215136 1.251190 1.274031 1.285363 1.314750 1.367566 1.461675 1.476525 1.514415 1.551372 1.576735 5.152211 5.169690 5.267137 5.891414 5.914069 5.948178 7.484476 8.834631 22.280894 22.289881 22.495294 22.532460 22.540642 22.552831 22.556938 22.569349 22.571703 22.622562 22.641178 22.647362 22.664313 22.669240 22.671253 22.768727 22.777979 31.516499 31.571885 191.738378 217.738355 137.016876 121.096057 22.047328 22.048905 15.955850 15.956363 15.958305 15.957459 15.956235 15.957425 15.957614 15.957222 15.954921 15.955644 15.954706 15.956092 15.956215 15.955224 15.956272 15.956358 15.954732 21.398115 18.392561 20.479349 20.497128 20.497489 17.452550 17.460567 17.472523 1.706001 1.818071 2.025969 1.531136 2.185302 1.743422 1.487105 1.670359 1.613714 1.857268 1.790734 1.870346 1.444658 1.723132 1.491578 1.461179 1.610232 1.608344 1.361365 1.212017 1.122720 1.253080 1.344280 1.177135 1.202967 1.370494 1.310264 1.329829 1.389051 1.356110 1.277367 1.552460 1.257827 1.226777 1.288370 1.238652 1.234989 1.404989 1.208631 1.326293 1.324880 1.352934 1.455259 1.520003 1.379409 1.768425 1.802631 2.312058 1.315843 1.369778 1.131368 1.554180 1.730982 1.716378 1.664448 1.501626 1.446129 1.570669 1.400988 2.592023 2.041700 2.139442 1.698681 1.312930 1.336826 1.488498 1.441554 1.421099 1.405348 1.313300 1.267011 1.233981 1.406088 1.199724 1.365089 1.190506 1.360622 1.299047 1.249469 1.265008 1.354626 1.238218 1.398918 1.532904 1.486550 1.718097 1.146276 1.315825 1.347477 1.318930 1.221060 1.196209 1.228264 1.197574 1.278593 1.339059 1.521221 1.580223 1.487569 1.527350 1.503017 1.344020 1.686791 1.584845 1.759716 1.531305 1.619505 1.530032 1.391383 1.832592 2.007631 1.843360 1.777918 1.612016 1.697344 1.800839 1.911668 1.688096 1.886089 1.977636 1.832333 1.703996 1.722443 1.773026 1.642474 1.971812 1.735955 2.080036 1.760305 2.134404 2.121931 1.966899 2.130617 1.855497 2.110422 1.864819 2.273295 2.538437 1.807874 1.706171 2.124831 2.639145 2.267282 2.149007 2.332284 2.173094 2.209261 2.118193 3.212259 3.175801 2.174983 2.257335 2.236855 1.995136 2.211315 2.912774 2.622011 2.722123 2.632785 2.726156 2.635981 2.673112 2.840473 2.397306 2.748104 2.613508 2.609412 2.835898 2.848460 2.961263 2.894951 2.962992 2.917239 2.912399 2.893457 2.909054 2.990006 2.985955 3.008365 3.008207 3.026968 3.026161 2.910967 2.933492 2.801171 2.787826 2.619449 2.747070 2.663002 2.734554 3.031786 2.704597 2.875608 2.692571 2.657126 2.804710 3.008579 2.769663 2.781964 2.800854 2.849051 2.959896 3.129601 2.958489 3.752787 4.277053 13.862139 13.867924 13.870630 16.517164 16.580947 16.512505 29.775351 34.870703 57.408633 57.408578 57.397612 57.406686 57.407116 57.406397 57.402930 57.408212 57.408932 57.380271 57.392538 57.393326 57.393841 57.393449 57.394639 57.381857 57.381510 80.072895 80.069937 495.283922 561.951202 1.619197760985D+03 PT4970S 2017-12-20T11:12:28.000+01:00 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.003707 0.231588 -0.083734 -0.174656 -0.356354 -0.375555 -0.403280 -0.402544 -0.678873 0.531804 -0.352449 -0.324826 -0.224663 -0.250204 -0.197348 -0.236819 -0.293825 -0.193530 -0.211863 -0.233141 -0.241591 0.204722 0.230685 0.209906 0.214353 0.196109 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0.13153 0.13349 0.13967 0.14147 0.14271 0.14583 0.15077 0.15763 0.16117 0.16891 0.17556 0.18465 0.18753 0.19237 0.19643 0.20080 0.21196 0.21713 0.21996 0.22646 0.23483 0.24255 0.25418 0.26063 0.26645 0.27156 0.27341 0.28119 0.28388 0.30525 0.30940 0.31226 0.31655 0.32440 0.33636 0.33793 0.34008 0.34911 0.35129 0.35613 0.36034 0.36458 0.36532 0.36909 0.37638 0.38105 0.38519 0.39013 0.39661 0.39745 0.40339 0.40723 0.41376 0.41462 0.41824 0.42417 0.42665 0.42982 0.43842 0.44150 0.45600 0.45862 0.46996 0.47599 0.48166 0.48514 0.51959 0.53243 0.53567 0.54894 0.56340 0.58008 0.58921 0.59519 0.60589 0.61232 0.61634 0.62537 0.63105 0.64429 0.65652 0.67517 0.68313 0.68809 0.70162 0.71766 0.74643 0.75052 0.76481 0.79009 0.79900 0.82565 0.83282 0.86506 0.87483 0.90083 0.91067 0.91679 0.92468 0.93708 0.94263 0.95107 0.96148 0.98579 0.99641 1.00776 1.01463 1.01634 1.04867 1.04956 1.06547 1.07648 1.09832 1.11949 1.13835 1.14125 1.14440 1.15632 1.16145 1.17527 1.18980 1.20979 1.21514 1.25119 1.27403 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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 0.74383 1.22402 0.97463 1.01020 1.08660 0.92935 1.80302 1.78940 1.79513 0.22724 0.22865 0.22822 0.92674 0.75010 0.82286 0.96128 0.72478 0.83935 0.74105 1.22733 0.97809 1.00750 1.07596 0.86001 1.79805 1.79895 1.79817 0.21090 0.21092 0.21150 0.69502 0.70542 0.68913 0.57597 0.60061 0.63062 1.15936 0.83096 0.82773 0.71975 0.93512 1.18102 0.90940 0.07570 0.37453 0.04976 1.15919 0.83104 0.81276 0.75673 0.93015 1.21267 0.92374 0.06828 0.41632 0.05768 1.17431 0.81414 0.72969 0.64451 0.88729 0.91075 0.84025 0.07624 0.16716 0.10911 1.17433 0.81418 0.73324 0.62222 0.87541 0.91604 0.83988 0.12283 0.16005 0.11433 1.17431 0.81417 0.73137 0.65018 0.87976 0.91684 0.84334 0.10753 0.17279 0.11933 1.17431 0.81412 0.73162 0.64787 0.88806 0.91485 0.83304 0.11495 0.16164 0.11802 1.17439 0.81420 0.72308 0.79786 0.80267 0.88036 0.92075 0.11251 0.19793 0.24145 1.17438 0.81403 0.76367 0.29826 0.84523 0.85630 0.87192 -0.11712 -0.02697 -0.01386 1.17448 0.81387 0.74223 0.70404 0.93328 0.77824 0.82193 0.09687 0.08180 0.15094 1.17435 0.81409 0.75034 0.53739 0.92641 0.83449 0.86462 0.06606 0.15137 0.22088 1.17439 0.81408 0.75493 0.51755 0.90152 0.85499 0.85734 0.06175 0.11423 0.17026 1.17441 0.81412 0.75385 0.53466 0.89993 0.85693 0.84965 0.00478 0.18950 0.16397 1.17447 0.81402 0.74593 0.62290 0.91493 0.82935 0.81526 0.00794 0.11748 0.13155 1.17439 0.81419 0.75296 0.52932 0.92533 0.84898 0.83794 0.14225 0.11752 0.10294 1.17440 0.81410 0.75422 0.53254 0.90512 0.87469 0.82885 0.02901 0.14717 0.21718 1.17439 0.81406 0.75438 0.53391 0.95767 0.84052 0.81594 0.20382 -0.00659 0.10112 1.17443 0.81418 0.75740 0.51172 0.93656 0.84976 0.81374 0.15275 0.06658 0.13367 1.17442 0.81414 0.75568 0.52432 0.91869 0.86046 0.82183 0.00622 0.15142 0.20610 1.17442 0.81420 0.75536 0.52215 0.91193 0.86737 0.82478 0.01007 0.17191 0.18910 0.50983 0.29108 0.51087 0.25775 0.51428 0.27365 0.50985 0.27263 0.51064 0.28346 0.51390 0.25497 0.51201 0.25268 0.51108 0.27682 0.50885 0.23885 0.51047 0.21735 0.51733 0.23316 0.51194 0.23588 0.51562 0.25681 0.51497 0.25099 0.51423 0.23777 0.50874 0.20302 0.51579 0.25652 0.51607 0.25874 0.51580 0.25600 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.065412 0.184806 -0.063318 -0.168554 -0.353459 -0.372519 -0.409612 -0.398471 -0.665190 0.534157 -0.297685 -0.339996 -0.221046 -0.241803 -0.173817 -0.245827 -0.277282 -0.189217 -0.210787 -0.233275 -0.241279 0.199086 0.231374 0.212069 0.217516 0.205901 0.231138 0.235307 0.212099 0.252301 0.272179 0.249509 0.252174 0.227565 0.234038 0.248000 0.288241 0.227689 0.225198 0.228201 0.00000 1.76194692e-01 -4.35171152e-01 1.00407808e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4478 -1.1061 0.2552 1.2203 -135.9374 -135.7981 -137.5834 -4.5345 -6.9919 0.2486 0.5022 0.6415 -1.1437 -4.5345 -6.9919 0.2486 -1.2583 -59.2841 -43.4285 -5.6499 -88.1090 -4.6606 7.4279 -27.4783 -11.3934 19.7950 -10963.7868 -1538.8832 -1099.2529 -75.1749 -62.5618 -5.0910 -3.2175 -108.0331 6.3855 -2288.7171 -2298.8991 -413.4228 -24.7074 -135.1971 3.9318 0 -1625.590651 3.887E-9 1.729E-5 0.3733913,0.4769456,-0.8503369,-3.3712721,-5.1982898,0.1848205 C01 [X(C17H19Cl1N2S1)] 0.1761947 -0.4351712 0.1004078 @ -0.000014881 0.000014396 0.000019200 -0.000003471 0.000043976 -0.000009533 0.000010777 -0.000046601 0.000004622 0.000007856 -0.000001297 -0.000023729 0.000007744 0.000010468 -0.000002922 -0.000001913 0.000050036 -0.000029573 -0.000008559 -0.000001505 0.000016322 -0.000005980 -0.000031086 0.000010767 0.000004598 0.000002236 -0.000020233 0.000001457 -0.000006503 0.000004243 -0.000008852 -0.000022113 -0.000022562 -0.000004716 0.000003142 -0.000000703 0.000009919 0.000021741 0.000025541 0.000008223 -0.000005568 0.000009158 0.000007916 -0.000077452 0.000051657 0.000000024 -0.000014191 -0.000025740 0.000004132 0.000032654 -0.000051057 0.000018380 0.000061088 -0.000008971 -0.000002556 0.000001475 0.000018087 -0.000021863 -0.000004773 0.000010510 0.000000244 -0.000019500 -0.000004853 -0.000003956 -0.000008208 -0.000003500 -0.000009178 0.000008869 -0.000010656 -0.000009590 0.000004602 0.000022679 0.000000780 -0.000004162 0.000010278 0.000007193 0.000008798 -0.000003443 0.000001144 0.000000797 -0.000009499 0.000003738 0.000012184 0.000007397 0.000010673 0.000003997 -0.000003154 -0.000000338 -0.000009259 0.000016486 -0.000004398 0.000005227 0.000015533 -0.000001167 -0.000004246 -0.000001405 -0.000001159 -0.000008155 -0.000005644 -0.000000690 0.000004463 -0.000002391 0.000000212 0.000000330 0.000003201 -0.000000451 -0.000006876 0.000004113 -0.000005572 -0.000024300 -0.000004755 0.000000442 0.000001920 -0.000000417 0.000000711 -0.000001380 -0.000002729 0.000003126 0.000004777 -0.000002326 299.7132999999998 AuxInfo=1/0/N:21,19,20,16,14,17,18,13,12,5,6,7,8,9,15,11,10,1,3,4,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:40ClSNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s1s10;s10;s11;s12;s2;s13s14;s15;s15;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000232256 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H19ClN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.7132999999998 0 1 AuxInfo=1/0/N:21,19,20,16,14,17,18,13,12,5,6,7,8,9,15,11,10,1,3,4,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:40ClSNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s1s10;s10;s11;s12;s2;s13s14;s15;s15;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3412.inp" -scrdir="/scratch/" chk=000232256-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232256 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000099 0.000027 0.079071 0.027295 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.221354e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1816.9787069736 264 604 264 84 84 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 0 299.7132999999998 AuxInfo=1/0/N:21,19,20,16,14,17,18,13,12,5,6,7,8,9,15,11,10,1,3,4,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:40ClSNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s1s10;s10;s11;s12;s2;s13s14;s15;s15;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.017997 0.000000 5.209590 2.837694 0.000000 3.152887 5.546067 2.875924 0.000000 5.141897 3.373687 1.479510 2.469985 0.000000 4.039254 4.172621 1.486168 2.481545 2.455417 0.000000 4.561249 4.640187 2.481798 1.479248 1.538726 2.905730 0.000000 3.272870 5.237565 2.470259 1.486164 2.886102 1.536736 2.452485 0.000000 6.320216 1.911035 1.459549 4.286771 2.466693 2.474242 3.806976 3.800322 0.000000 2.842763 6.915385 4.288941 1.417702 3.765831 3.776780 2.491041 2.503645 5.704442 0.000000 1.836207 8.005478 5.243111 2.497085 4.868487 4.400104 3.796376 3.175195 6.583872 1.428201 0.000000 4.136911 7.483418 5.136751 2.483890 4.407442 4.917480 2.905935 3.628941 6.567059 1.429331 2.420729 0.000000 2.766214 9.335344 6.608237 3.790432 6.151669 5.791347 4.953129 4.500877 7.970320 2.487446 1.405220 2.813400 0.000000 4.631376 8.890404 6.525239 3.779954 5.787524 6.199305 4.300603 4.839110 7.957542 2.483199 2.799984 1.409451 2.436179 0.000000 8.547810 1.843370 3.503548 6.058460 4.401339 4.577507 5.305275 5.437988 2.914574 7.360231 8.459271 7.863568 9.749273 9.240595 0.000000 4.098661 9.738773 7.168516 4.300287 6.548672 6.576407 5.164685 5.201282 8.586686 2.882743 2.439815 2.448954 1.414015 1.412343 10.108302 0.000000 9.937111 2.795633 4.898823 7.471174 5.759436 5.941466 6.681768 6.825727 4.145825 8.760500 9.866632 9.215424 11.148015 10.579848 1.416709 11.480784 0.000000 7.858303 2.861425 3.279805 5.418583 4.313692 4.062595 4.869841 4.632809 3.222214 6.617600 7.682392 7.103773 8.916840 8.430014 1.416378 9.258540 2.456889 0.000000 10.633444 4.123769 5.845890 8.218278 6.795225 6.720644 7.527956 7.446754 5.267933 9.427698 10.513957 9.827122 11.743165 11.138970 2.447940 12.037609 1.413503 2.832129 0.000000 8.727177 4.166912 4.578466 6.420328 5.630274 5.136212 5.991381 5.514130 4.572949 7.491493 8.508384 7.898249 9.662843 9.139811 2.444509 9.956271 2.826290 1.413838 2.444667 0.000000 10.092383 4.673201 5.720218 7.767299 6.747591 6.384394 7.238510 6.886609 5.446730 8.869685 9.907677 9.242346 11.070579 10.488569 2.831177 11.344182 2.453489 2.457017 1.414726 1.414678 0.000000 4.886186 3.936933 2.153316 2.766811 1.117931 2.768472 2.176182 3.332453 2.820521 3.950697 4.840809 4.726589 6.118121 6.019909 5.216204 6.632557 6.533229 5.259970 7.654529 6.606464 7.692144 0.000000 6.221368 2.863694 2.105039 3.422349 1.105487 3.398038 2.172298 3.867396 2.644523 4.620572 5.824075 5.015262 7.043043 6.381865 4.046404 7.290712 5.298615 4.205663 6.407924 5.547584 6.519907 1.803670 0.000000 4.616409 4.312626 2.118682 3.433434 3.401852 1.106070 3.888889 2.170840 2.665676 4.630966 5.140196 5.765987 6.492165 7.007660 4.375249 7.327068 5.639315 3.757568 6.277391 4.657405 5.863854 3.777343 4.209836 0.000000 3.604272 4.695258 2.167288 2.769973 2.776521 1.116403 3.346501 2.169517 2.842260 3.951035 4.323601 5.225688 5.717562 6.430945 5.385171 6.648984 6.715029 5.048588 7.592499 6.166785 7.360145 2.622283 3.783366 1.802874 0.000000 5.298535 4.579071 2.774098 2.157382 2.170287 3.346906 1.115694 2.766321 4.072238 2.969469 4.361250 3.045128 5.413114 4.416184 4.915942 5.443281 6.240359 4.333246 6.948060 5.318951 6.561056 3.089671 2.447229 4.135632 4.055692 0.000000 4.874965 5.305205 3.426205 2.116143 2.165688 3.886020 1.103911 3.402590 4.619197 2.640891 3.914341 2.709801 4.891369 3.976543 6.145463 4.924389 7.478681 5.825837 8.379873 6.959197 8.160388 2.448374 2.528421 4.921710 4.132108 1.801148 0.000000 2.550583 6.196919 3.422829 2.128141 3.880340 2.169730 3.404015 1.099983 4.625302 2.656479 2.806296 3.921130 4.066077 4.913757 6.338691 4.979480 7.695006 5.471337 8.243515 6.224410 7.601104 4.142029 4.910583 2.519970 2.462718 3.768075 4.227855 0.000000 4.174070 5.194626 2.738896 2.136913 3.289454 2.170736 2.724101 1.115015 4.047819 2.964149 3.794904 3.757974 4.975136 4.956844 5.049258 5.472942 6.387560 4.032964 6.842724 4.731353 6.137911 4.010806 4.070258 2.465520 3.087600 2.565814 3.737751 1.797355 0.000000 6.424315 2.405352 2.168770 4.659275 2.704487 2.994955 4.190150 4.374987 1.113704 6.044946 6.831076 6.959777 8.215124 8.321155 3.804873 8.888749 4.898140 4.299514 6.124251 5.652082 6.445471 2.615956 2.862545 3.329976 2.950866 4.676753 4.822394 5.120779 4.835713 0.000000 6.510556 2.471357 2.104674 4.815547 3.403977 2.585817 4.586024 4.005082 1.102324 6.209246 6.961621 7.171017 8.357080 8.537120 2.911933 9.071325 4.016865 3.095229 4.987556 4.271016 5.095430 3.744930 3.696133 2.305192 2.980878 4.783127 5.498162 4.665684 4.184188 1.806823 0.000000 5.015276 6.953303 4.906091 2.707009 4.086721 4.991972 2.561366 3.837258 6.296844 2.177460 3.417534 1.094177 3.907257 2.166152 7.299215 3.433825 8.600932 6.591889 9.207594 7.385184 8.670950 4.579085 4.483049 5.842465 5.444744 2.408981 2.301223 4.383926 3.774169 6.749433 6.978236 0.000000 2.847407 10.159889 7.377760 4.659059 7.003624 6.421829 5.909539 5.211780 8.684768 3.465754 2.163097 3.907218 1.094142 3.435541 10.582943 2.186182 11.983160 9.742463 12.571508 10.468274 11.880358 6.877224 7.946524 7.047757 6.228752 6.424242 5.874178 4.598326 5.751704 8.877111 8.998051 5.001198 0.000000 5.726361 9.430225 7.252928 4.651266 6.438235 7.074865 4.924449 5.729655 8.673285 3.465825 3.895435 2.168809 3.433189 1.095522 9.738776 2.179203 11.029424 8.936383 11.549140 9.590525 10.894630 6.736277 6.891100 7.883040 7.375096 4.882864 4.490437 5.893518 5.721757 9.064008 9.302058 2.482815 4.349613 0.000000 4.940508 10.820214 8.262437 5.394636 7.625850 7.653988 6.230665 6.267367 9.680962 3.977085 3.430463 3.445780 2.176994 2.187717 11.170670 1.094372 12.534038 10.296207 13.059978 10.946588 12.331353 7.689523 8.343767 8.381228 7.706172 6.474421 5.932589 5.987242 6.506470 9.974019 10.160180 4.342794 2.519115 2.526760 0.000000 10.566718 2.896589 5.423598 8.107842 6.165801 6.553985 7.234753 7.555717 4.467978 9.434751 10.547803 9.899159 11.853426 11.282123 2.180557 12.197495 1.095500 3.447766 2.182314 3.921640 3.447158 6.823492 5.597999 6.316109 7.210695 6.885181 7.947685 8.446280 7.224336 5.010856 4.416427 9.266889 12.688193 11.727729 13.261355 0.000000 6.804027 2.993885 2.441739 4.340548 3.480567 3.125250 3.889670 3.557492 2.816849 5.530942 6.587143 6.065823 7.824120 7.396997 2.172009 8.188280 3.442393 1.095501 3.927187 2.193615 3.456535 4.457468 3.571398 2.958885 4.171909 3.394435 4.898995 4.430850 2.964458 3.921202 2.830224 5.620017 8.651021 7.953228 9.233428 4.342486 0.000000 11.714460 4.968141 6.893268 9.306100 7.817263 7.781504 8.584847 8.538802 6.224546 10.517799 11.609566 10.895352 12.837579 12.202008 3.438397 13.119106 2.173271 3.927995 1.095883 3.440478 2.182087 8.649588 7.373276 7.314006 8.624101 7.998495 9.408954 9.326321 7.934792 7.009021 5.922665 10.249948 13.666788 12.585399 14.136865 2.506067 5.022976 0.000000 8.463940 5.033957 4.903669 6.308541 5.947716 5.213727 6.061451 5.327524 5.160068 7.235463 8.181545 7.606569 9.251897 8.759684 3.435674 9.521494 3.922574 2.172943 3.439639 1.096294 2.180438 6.946828 6.005752 4.695074 6.288645 5.329479 7.053219 5.921024 4.416264 6.268642 4.831054 7.157216 10.030248 9.201872 10.467552 5.017919 2.522234 4.349316 0.000000 10.830261 5.768662 6.703250 8.589127 7.742975 7.261167 8.129022 7.657236 6.493143 9.615121 10.618594 9.942211 11.726063 11.128218 3.926798 11.968637 3.446073 3.449396 2.181751 2.182855 1.095620 8.708487 7.544876 6.676972 8.259019 7.392909 9.058020 8.299679 6.832728 7.504622 6.085203 9.378879 12.518684 11.498774 12.919599 4.352577 4.364233 2.516462 2.515395 0.000000 C17H19ClN2S 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 0 299.7132999999998 AuxInfo=1/0/N:21,19,20,16,14,17,18,13,12,5,6,7,8,9,15,11,10,1,3,4,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:40ClSNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s1s10;s10;s11;s12;s2;s13s14;s15;s15;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5758676 0.1017489 0.0983525 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= 12347 LenP2D= 38004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.23D-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= 247 247 247 247 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1625.26325674818 -1625.32540220313 -0.062145454950 -1625.54690173602 -0.221499532895 -1625.55064208872 -0.003740352691 -1625.58906797930 -0.038425890584 -1625.59031202036 -0.001244041065 -1625.59041427337 -0.000102253009 -1625.59043976535 -0.000025491978 -1625.59044269945 -0.000002934098 -1625.59064137710 -0.000198677652 -1625.59064789560 -0.000006518498 -1625.59064749990 0.000000395697 -1625.59064801669 -0.000000516790 -1625.59064802609 -0.000000009395 -1625.59064802698 -0.000000000888 -1625.59064802708 -0.000000000102 -1625.59064802710 -0.000000000021 -1625.59064803 17 1.619197794871e+03 -7.455802208120e+03 2.394035058249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231322 IEndB= 231322 NGot= 402653184 MDV= 402508463 LenX= 402508463 LenY= 402438326 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 5.12D+02 1.03D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.15D+02 1.68D+00. 120 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 4.92D-01 7.11D-02. 120 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.49D-04 8.50D-04. 85 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 4.08D-08 2.22D-05. 8 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 4.67D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.56D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 576 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.285 2.585 197.384 -1.272 -0.432 170.370 497.670 8.676 377.833 -22.102 0.274 326.779 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4734.900S 2017-12-20T11:32:27.000+01:00 -100.70230 -88.08113 -14.01818 -14.00699 -9.96344 -9.95823 -9.95671 -9.93452 -9.93451 -9.93242 -9.93208 -9.92760 -9.91811 -9.91333 -9.91218 -9.91063 -9.90788 -9.90733 -9.90721 -9.90498 -9.90222 -9.18133 -7.68231 -7.00693 -6.99355 -6.99304 -5.70557 -5.70059 -5.69162 -0.88237 -0.84967 -0.79760 -0.77931 -0.75726 -0.71912 -0.70524 -0.69353 -0.67463 -0.67107 -0.65953 -0.62323 -0.59901 -0.57656 -0.55373 -0.54541 -0.54019 -0.52116 -0.50803 -0.48543 -0.45958 -0.44830 -0.43726 -0.43315 -0.42445 -0.41753 -0.41213 -0.40256 -0.40076 -0.39739 -0.39131 -0.38255 -0.37459 -0.37121 -0.35858 -0.34880 -0.34249 -0.33452 -0.33090 -0.32449 -0.32268 -0.31714 -0.31251 -0.30877 -0.30218 -0.28696 -0.27555 -0.26545 -0.24986 -0.24345 -0.22603 -0.22320 -0.18813 -0.18203 -0.17477 -0.04591 -0.04066 -0.03982 -0.03801 -0.01691 0.00920 0.02539 0.07155 0.07761 0.08293 0.08829 0.09489 0.10273 0.10566 0.11028 0.12498 0.12616 0.12878 0.13153 0.13349 0.13967 0.14147 0.14271 0.14583 0.15077 0.15763 0.16117 0.16891 0.17556 0.18465 0.18753 0.19237 0.19644 0.20080 0.21196 0.21712 0.21996 0.22646 0.23484 0.24255 0.25418 0.26063 0.26644 0.27156 0.27341 0.28120 0.28389 0.30525 0.30940 0.31227 0.31655 0.32440 0.33637 0.33794 0.34008 0.34911 0.35129 0.35612 0.36034 0.36458 0.36532 0.36909 0.37638 0.38105 0.38520 0.39013 0.39661 0.39746 0.40339 0.40723 0.41376 0.41462 0.41825 0.42417 0.42666 0.42982 0.43843 0.44150 0.45601 0.45862 0.46996 0.47599 0.48166 0.48514 0.51960 0.53244 0.53568 0.54894 0.56340 0.58009 0.58922 0.59520 0.60589 0.61233 0.61635 0.62537 0.63106 0.64429 0.65651 0.67518 0.68313 0.68810 0.70162 0.71766 0.74644 0.75052 0.76481 0.79008 0.79900 0.82565 0.83282 0.86506 0.87483 0.90083 0.91067 0.91680 0.92468 0.93708 0.94263 0.95108 0.96148 0.98579 0.99642 1.00776 1.01463 1.01633 1.04868 1.04957 1.06547 1.07648 1.09832 1.11949 1.13835 1.14124 1.14439 1.15632 1.16145 1.17527 1.18980 1.20979 1.21514 1.25119 1.27403 1.28536 1.31475 1.36757 1.46168 1.47653 1.51442 1.55137 1.57673 5.15221 5.16969 5.26714 5.89141 5.91406 5.94818 7.48448 8.83463 22.28089 22.28988 22.49529 22.53246 22.54064 22.55283 22.55694 22.56935 22.57170 22.62256 22.64118 22.64736 22.66431 22.66924 22.67125 22.76873 22.77798 31.51650 31.57188 191.73839 217.73835 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.065421 0.184833 -0.063296 -0.168550 -0.353483 -0.372488 -0.409591 -0.398494 -0.665249 0.534144 -0.297677 -0.339995 -0.221061 -0.241804 -0.173824 -0.245815 -0.277336 -0.189147 -0.210774 -0.233298 -0.241274 0.199100 0.231371 0.212061 0.217509 0.205902 0.231135 0.235316 0.212100 0.252306 0.272189 0.249513 0.252177 0.227569 0.234032 0.248009 0.288220 0.227681 0.225211 0.228200 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S N N C C C C C C C C C C C C C C C C C -0.065421 0.184833 -0.063296 -0.168550 0.076988 0.057082 0.027446 0.048922 -0.140754 0.534144 -0.297677 -0.090482 0.031116 -0.014235 -0.173824 -0.011782 -0.029327 0.099072 0.016906 -0.008086 -0.013075 0.00000 1.76403148e-01 4.34296858e-01 -1.03989887e-01 3.12284670e+02 2.58497803e+00 1.97383826e+02 -1.27206827e+00 -4.32056737e-01 1.70369530e+02 -11.9491 -3.1446 -0.0025 -0.0024 -0.0015 2.1143 16.4952 17.4640 29.0875 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 9.0223 16.7599 28.6404 45.9931 67.9290 83.0265 114.5078 118.4782 165.6365 178.6348 210.9491 226.4752 242.7452 266.3186 275.0390 306.5362 325.7010 365.4660 383.9563 393.5357 401.6890 405.8925 446.3163 469.9903 479.5888 486.5851 524.3476 549.0047 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