Gaussian 09 GINC-KIMIK2024 CBGUSER 000292356 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 317.1079999999998 0 1 AuxInfo=1/0/N:11,10,8,7,22,14,15,12,13,21,6,19,20,16,9,18,17,2,1,4,5,3/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:41ClClNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s7;s3;s3;s8;s9;s9;s12;s13;s4s14s15;s5;s1s17;s17;s2s19;s18;s20s21;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3817.inp" -scrdir="/scratch/" chk=000292356.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292356 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 35 35 14 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 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 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 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 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 18 19 19 20 21 21 22 18 20 6 9 10 5 16 17 7 23 24 8 25 26 11 27 28 12 13 29 30 31 32 33 34 14 35 15 36 16 37 16 38 18 19 21 20 39 22 22 40 41 1.7159 1.725 1.4894 1.4078 1.4859 1.2545 1.4281 1.4418 1.5373 1.1131 1.1156 1.5338 1.1066 1.1087 1.5266 1.1083 1.108 1.4206 1.4222 1.1051 1.1023 1.1025 1.096 1.0963 1.0966 1.387 1.0868 1.3848 1.0888 1.4122 1.0933 1.4125 1.0941 1.4102 1.4058 1.3972 1.395 1.0917 1.3976 1.3977 1.0916 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 5 4 3 3 3 7 7 23 6 6 6 8 8 25 7 7 7 11 11 27 3 3 12 3 3 3 29 29 30 8 8 8 32 32 33 9 9 14 9 9 15 12 12 16 13 13 16 4 4 14 5 5 18 1 1 17 17 17 20 2 2 19 18 18 22 20 20 21 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 9 10 10 16 17 7 23 24 23 24 24 8 25 26 25 26 26 11 27 28 27 28 28 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 14 35 35 15 36 36 16 37 37 16 38 38 14 15 15 18 19 19 17 21 21 20 39 39 19 22 22 22 40 40 21 41 41 119.2515 113.7897 118.2531 118.4252 117.3763 113.5237 107.9195 108.2895 110.5278 110.4125 105.8389 111.0832 110.2493 110.0079 109.9706 109.9551 105.4259 111.5434 109.9672 110.0362 109.572 109.6505 105.9149 120.8996 120.2624 118.6191 109.5428 113.1958 110.0504 108.6634 106.9558 108.2288 111.7754 111.1708 111.6773 107.3596 107.3268 107.2856 120.5387 120.5524 118.905 120.5973 120.0906 119.3066 120.4195 120.177 119.4032 120.4163 120.1933 119.3903 114.7712 125.8259 119.4029 117.821 122.5324 119.3045 119.9464 118.9552 121.0956 118.6195 120.2767 121.1038 118.7466 118.8249 122.4282 119.715 120.0672 120.2178 118.8307 120.66 120.5092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 6 6 10 10 6 6 6 9 9 9 16 5 5 4 4 3 3 3 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 3 3 13 13 3 3 12 12 9 9 35 35 9 9 36 36 12 12 37 37 13 13 38 38 5 5 19 19 5 5 18 18 1 1 17 17 17 17 39 39 2 2 19 19 18 18 40 40 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 5 16 16 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 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 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 7 23 24 7 23 24 12 13 12 13 29 30 31 29 30 31 17 14 15 18 19 8 25 26 8 25 26 8 25 26 11 27 28 11 27 28 11 27 28 32 33 34 32 33 34 32 33 34 14 35 14 35 15 36 15 36 16 37 16 37 16 38 16 38 4 15 4 15 4 14 4 14 1 21 1 21 20 39 20 39 22 40 22 40 2 22 2 22 21 41 21 41 20 41 20 41 72.2588 -164.8732 -50.7319 -74.8632 48.0048 162.1461 -163.2015 22.2482 -17.5281 167.9217 -152.9837 85.5808 -35.6626 59.5426 -61.8929 176.8638 -178.6801 -179.3342 0.597 -131.0757 55.6945 -178.8742 58.9595 -56.8928 59.7054 -62.461 -178.3133 -57.0583 -179.2247 64.9231 179.9285 58.1511 -58.1469 -57.7434 -179.5208 64.1812 57.9164 -63.861 179.841 60.3245 -179.7245 -59.9338 -177.6699 -57.7189 62.0718 -61.8226 58.1284 177.9191 -173.8693 5.4045 0.7687 -179.9575 173.9181 -5.2234 -0.7552 -179.8967 -0.645 179.5626 -179.9306 0.277 0.6168 -179.4553 179.7649 -0.3071 -179.5773 0.4867 0.2167 -179.7193 179.5991 -0.4727 -0.3294 179.5988 7.7875 -172.8277 -178.7571 0.6278 172.19 -7.9012 -0.9432 178.9656 179.4635 -0.5735 0.0726 -179.9644 -179.6088 0.5961 0.4832 -179.312 -179.6962 0.1749 0.0988 179.9699 -0.4341 179.6946 179.603 -0.2683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 246 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 41 41 41 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= 15931 NPrTT= 79123 LenC2= 12098 LenP2D= 36893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.23D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00269 0.00323 0.00354 0.00423 0.00510 0.00774 0.01326 0.01465 0.01796 0.01832 0.01872 0.01929 0.01978 0.01991 0.01995 0.02042 0.02083 0.02086 0.02103 0.02112 0.02121 0.02125 0.02135 0.02150 0.02156 0.02209 0.03520 0.03546 0.03886 0.04772 0.04830 0.05306 0.05506 0.05551 0.06981 0.07238 0.07271 0.08221 0.08350 0.09611 0.12082 0.12209 0.12981 0.15100 0.15606 0.15899 0.15999 0.16000 0.16000 0.16004 0.16008 0.16013 0.16035 0.16052 0.16117 0.16168 0.17924 0.19775 0.21966 0.22022 0.22151 0.22402 0.23011 0.23642 0.23894 0.24658 0.24940 0.25021 0.25070 0.25372 0.25861 0.28169 0.28871 0.29071 0.29543 0.30083 0.32032 0.32294 0.32745 0.32788 0.32821 0.32969 0.33059 0.33342 0.33361 0.33427 0.33455 0.34046 0.34083 0.34115 0.34247 0.34356 0.34434 0.34614 0.34645 0.34824 0.34827 0.35147 0.35509 0.39354 0.40017 0.40360 0.41451 0.42073 0.42844 0.43139 0.44755 0.45227 0.45643 0.45814 0.46790 0.47265 0.49551 0.50534 0.50825 0.80225 RFO step: Lambda=-5.35239171D-09. 1 2 0.00086631 0.00000035 0.00000021 0.00000001 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 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 3.43419 3.45786 2.79404 2.62958 2.78141 2.49122 2.66518 2.69350 2.92757 2.09157 2.08955 2.92078 2.09506 2.09294 2.91758 2.09626 2.09694 2.71392 2.72458 2.09407 2.09276 2.08092 2.09015 2.08838 2.08986 2.64474 2.06500 2.63595 2.06635 2.68961 2.06974 2.70247 2.06856 2.68945 2.69898 2.66135 2.63967 2.06664 2.66882 2.66854 2.06647 2.06557 2.13078 2.05442 2.09616 2.00542 1.98820 1.99075 1.88272 1.90998 1.90472 1.91908 1.85108 1.95602 1.90663 1.91077 1.91321 1.91568 1.85899 1.96621 1.90812 1.91007 1.91056 1.91067 1.85489 2.10753 2.12327 2.05237 1.94876 1.95048 1.90519 1.88757 1.88578 1.88386 1.93791 1.94366 1.93803 1.88159 1.87881 1.88114 2.10748 2.10025 2.07540 2.11604 2.09734 2.06976 2.11652 2.10700 2.05966 2.10648 2.11231 2.06437 2.02842 2.18744 2.06732 2.06429 2.16203 2.05687 2.10131 2.05716 2.12472 2.08916 2.05319 2.14084 2.08031 2.06603 2.13684 2.09377 2.09195 2.09747 2.06502 2.11096 2.10721 1.50891 -2.65533 -0.64890 -1.56784 0.55111 2.55753 3.11321 -0.02312 -0.09474 3.05211 -2.06717 2.09918 0.01666 1.13792 -0.97891 -3.06143 3.13842 -3.13661 0.00810 3.14052 -0.00282 -3.13424 1.02510 -1.00439 1.04221 -1.08163 -3.11112 -0.98136 -3.10520 1.14850 -3.12408 1.03078 -0.99423 -1.00402 -3.13234 1.12583 1.03206 -1.09627 -3.12128 1.04593 -3.14027 -1.04378 -3.11031 -1.01333 1.08316 -1.08358 1.01341 3.10990 -3.12082 0.00914 0.01572 -3.13751 3.11764 -0.03448 -0.01886 3.11222 -0.00245 3.13417 -3.13257 0.00405 0.00862 -3.14014 -3.12262 0.01181 3.13624 -0.00824 -0.00051 3.13820 -3.13963 0.00514 0.00894 -3.12948 -0.00187 3.13927 3.14136 -0.00068 -3.13921 0.00218 0.00064 -3.14115 3.14132 0.00009 0.00017 -3.14106 -3.14158 -0.00010 0.00022 -3.14148 3.14106 -0.00073 -0.00043 3.14097 0.00039 -3.14101 -3.14157 0.00022 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00029 -0.00025 -0.00025 -0.00011 -0.00008 -0.00008 0.00019 0.00012 0.00001 -0.00006 -0.00023 -0.00024 -0.00026 -0.00006 -0.00008 -0.00009 0.00012 0.00006 0.00004 0.00024 0.00038 -0.00003 -0.00001 -0.00002 -0.00007 -0.00004 -0.00005 -0.00006 -0.00004 -0.00005 0.00013 0.00013 0.00012 0.00011 0.00011 0.00010 0.00013 0.00013 0.00012 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00006 -0.00008 0.00001 -0.00001 0.00009 0.00009 0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00005 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00016 0.00011 0.00004 -0.00001 -0.00011 -0.00015 0.00002 -0.00002 -0.00005 -0.00002 0.00000 0.00003 0.00002 -0.00001 0.00006 0.00002 -0.00004 0.00003 0.00000 0.00006 0.00001 -0.00006 -0.00002 -0.00008 -0.00009 -0.00005 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00007 0.00003 0.00000 0.00003 0.00003 -0.00001 0.00007 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 -0.00004 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00005 0.00003 -0.00003 0.00000 0.00004 0.00001 -0.00005 0.00003 -0.00004 0.00000 0.00002 -0.00003 0.00001 -0.00041 -0.00040 -0.00039 -0.00026 -0.00025 -0.00024 0.00007 0.00011 -0.00008 -0.00004 -0.00017 -0.00018 -0.00015 -0.00003 -0.00003 -0.00001 0.00025 0.00018 0.00015 0.00056 0.00077 0.00008 0.00008 0.00009 0.00007 0.00007 0.00008 0.00004 0.00005 0.00006 0.00019 0.00019 0.00018 0.00017 0.00018 0.00017 0.00016 0.00016 0.00016 -0.00009 -0.00009 -0.00008 -0.00011 -0.00011 -0.00009 -0.00009 -0.00009 -0.00008 -0.00003 -0.00007 -0.00006 -0.00011 0.00002 0.00002 0.00005 0.00006 0.00002 0.00003 0.00006 0.00007 0.00000 0.00003 0.00000 0.00002 0.00001 0.00004 0.00000 0.00003 -0.00002 -0.00005 -0.00004 -0.00007 0.00024 0.00015 0.00004 -0.00004 -0.00018 -0.00021 0.00002 0.00000 -0.00005 -0.00003 0.00004 0.00005 0.00005 0.00000 0.00008 0.00003 -0.00006 -0.00003 -0.00001 0.00003 -0.00001 -0.00004 -0.00002 -0.00006 3.43410 3.45781 2.79405 2.62958 2.78140 2.49123 2.66517 2.69350 2.92754 2.09157 2.08953 2.92079 2.09507 2.09294 2.91758 2.09626 2.09694 2.71393 2.72459 2.09407 2.09277 2.08092 2.09016 2.08838 2.08987 2.64474 2.06500 2.63595 2.06635 2.68960 2.06975 2.70248 2.06856 2.68944 2.69898 2.66138 2.63966 2.06664 2.66885 2.66851 2.06648 2.06558 2.13076 2.05442 2.09617 2.00542 1.98822 1.99068 1.88275 1.90998 1.90475 1.91910 1.85107 1.95609 1.90659 1.91076 1.91318 1.91566 1.85900 1.96617 1.90812 1.91008 1.91058 1.91068 1.85489 2.10754 2.12328 2.05236 1.94876 1.95049 1.90518 1.88757 1.88580 1.88384 1.93789 1.94367 1.93803 1.88160 1.87881 1.88114 2.10749 2.10025 2.07538 2.11604 2.09735 2.06975 2.11652 2.10701 2.05965 2.10649 2.11230 2.06437 2.02844 2.18743 2.06731 2.06428 2.16202 2.05689 2.10132 2.05719 2.12467 2.08919 2.05317 2.14083 2.08035 2.06605 2.13679 2.09380 2.09191 2.09748 2.06504 2.11093 2.10722 1.50850 -2.65572 -0.64929 -1.56811 0.55086 2.55729 3.11328 -0.02301 -0.09482 3.05207 -2.06734 2.09901 0.01651 1.13790 -0.97894 -3.06143 3.13867 -3.13642 0.00825 3.14108 -0.00205 -3.13417 1.02518 -1.00429 1.04227 -1.08156 -3.11104 -0.98131 -3.10515 1.14856 -3.12389 1.03097 -0.99405 -1.00384 -3.13216 1.12600 1.03222 -1.09610 -3.12112 1.04584 -3.14036 -1.04386 -3.11042 -1.01343 1.08307 -1.08367 1.01332 3.10982 -3.12084 0.00907 0.01566 -3.13761 3.11765 -0.03446 -0.01880 3.11227 -0.00243 3.13420 -3.13251 0.00412 0.00862 -3.14011 -3.12262 0.01183 3.13625 -0.00820 -0.00051 3.13823 -3.13965 0.00509 0.00889 -3.12955 -0.00163 3.13943 3.14141 -0.00072 -3.13940 0.00197 0.00066 -3.14116 3.14127 0.00006 0.00020 -3.14101 -3.14153 -0.00010 0.00031 -3.14145 3.14100 -0.00076 -0.00044 3.14099 0.00038 -3.14105 3.14159 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.005795 0.000866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.047609e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 18 19 19 20 21 21 22 18 20 6 9 10 5 16 17 7 23 24 8 25 26 11 27 28 12 13 29 30 31 32 33 34 14 35 15 36 16 37 16 38 18 19 21 20 39 22 22 40 41 1.8173 1.8298 1.4785 1.3915 1.4719 1.3183 1.4104 1.4253 1.5492 1.1068 1.1057 1.5456 1.1087 1.1075 1.5439 1.1093 1.1097 1.4361 1.4418 1.1081 1.1074 1.1012 1.1061 1.1051 1.1059 1.3995 1.0928 1.3949 1.0935 1.4233 1.0953 1.4301 1.0946 1.4232 1.4282 1.4083 1.3969 1.0936 1.4123 1.4121 1.0935 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 5 4 3 3 3 7 7 23 6 6 6 8 8 25 7 7 7 11 11 27 3 3 12 3 3 3 29 29 30 8 8 8 32 32 33 9 9 14 9 9 15 12 12 16 13 13 16 4 4 14 5 5 18 1 1 17 17 17 20 2 2 19 18 18 22 20 20 21 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 9 10 10 16 17 7 23 24 23 24 24 8 25 26 25 26 26 11 27 28 27 28 28 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 14 35 35 15 36 36 16 37 37 16 38 38 14 15 15 18 19 19 17 21 21 20 39 39 19 22 22 22 40 40 21 41 41 122.0849 117.7094 120.1012 114.9023 113.9155 114.0614 107.872 109.4338 109.1322 109.955 106.0589 112.0715 109.2416 109.479 109.6186 109.7602 106.5124 112.6553 109.3273 109.4387 109.4669 109.4735 106.2774 120.7528 121.6542 117.5924 111.6558 111.7544 109.1592 108.1499 108.0472 107.9373 111.0341 111.3634 111.0408 107.8073 107.6478 107.7812 120.7496 120.3356 118.9116 121.2399 120.1688 118.5885 121.2675 120.7222 118.0097 120.6925 121.0263 118.28 116.22 125.3308 118.449 118.275 123.875 117.8499 120.3963 117.8663 121.7374 119.6999 117.6393 122.6608 119.1931 118.3751 122.4318 119.964 119.8596 120.1763 118.3169 120.9488 120.7343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 6 6 10 10 6 6 6 9 9 9 16 5 5 4 4 3 3 3 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 3 3 13 13 3 3 12 12 9 9 35 35 9 9 36 36 12 12 37 37 13 13 38 38 5 5 19 19 5 5 18 18 1 1 17 17 17 17 39 39 2 2 19 19 18 18 40 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 5 16 16 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 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 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 7 23 24 7 23 24 12 13 12 13 29 30 31 29 30 31 17 14 15 18 19 8 25 26 8 25 26 8 25 26 11 27 28 11 27 28 11 27 28 32 33 34 32 33 34 32 33 34 14 35 14 35 15 36 15 36 16 37 16 37 16 38 16 38 4 15 4 15 4 14 4 14 1 21 1 21 20 39 20 39 22 40 22 40 2 22 2 22 21 41 21 41 20 41 20 86.4539 -152.139 -37.1795 -89.8308 31.5763 146.5358 178.374 -1.3247 -5.428 174.8733 -118.4401 120.2743 0.9547 65.1983 -56.0874 -175.4069 179.8183 -179.7143 0.4641 179.9386 -0.1615 -179.579 58.734 -57.5473 59.7142 -61.9729 -178.2541 -56.2275 -177.9146 65.8042 -178.9966 59.0596 -56.9652 -57.5259 -179.4697 64.5055 59.1324 -62.8114 -178.8361 59.9274 -179.9242 -59.8043 -178.2078 -58.0594 62.0605 -62.0844 58.064 178.1839 -178.8097 0.5235 0.9009 -179.7658 178.6274 -1.9753 -1.0805 178.3168 -0.1404 179.5744 -179.483 0.2319 0.4936 -179.9168 -178.913 0.6767 179.6934 -0.4721 -0.029 179.8055 -179.8873 0.2947 0.512 -179.306 -0.1071 179.867 179.9869 -0.039 -179.8636 0.1249 0.0367 -179.9748 179.9842 0.0052 0.0095 -179.9695 -179.9993 -0.0056 0.0128 -179.9935 179.9693 -0.042 -0.0245 179.9642 0.0223 -179.9664 180.0013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.1079999999998 AuxInfo=1/0/N:11,10,8,7,22,14,15,12,13,21,6,19,20,16,9,18,17,2,1,4,5,3/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:41ClClNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s7;s3;s3;s8;s9;s9;s12;s13;s4s14s15;s5;s1s17;s17;s2s19;s18;s20s21;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.205010 0.000000 8.358557 10.946887 0.000000 3.908805 5.546819 5.651049 0.000000 2.953170 5.183198 6.412210 1.254515 0.000000 8.924716 11.764298 1.489355 6.553702 7.116318 0.000000 9.474227 11.695640 2.531644 6.889449 7.398639 1.537319 0.000000 10.275432 12.740752 3.875850 8.063432 8.407528 2.532274 1.533826 0.000000 7.114099 9.558743 1.407791 4.247574 5.027832 2.499826 3.198316 4.575284 0.000000 9.511752 11.587045 1.485905 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2.189049 2.786313 2.683938 3.384889 4.237717 4.076909 2.630751 5.026957 3.950530 5.004362 8.118412 8.836873 9.028070 10.386580 10.239274 10.962506 1.767706 0.000000 9.929301 12.841207 2.790822 7.655403 8.189757 2.182017 1.108660 2.183738 3.761606 3.165673 2.799232 4.838142 4.238504 5.988740 5.518017 6.305520 9.577374 10.400009 10.343496 11.711277 11.777219 12.396462 2.519254 3.098912 0.000000 8.262181 11.684859 2.785184 6.457802 6.786769 2.184253 1.107535 2.184723 3.149109 3.820839 2.813633 4.386950 3.028388 5.241338 4.177997 5.184191 8.167321 8.861831 9.071503 10.407658 10.243844 10.966601 3.093632 2.559693 1.775879 0.000000 9.116465 13.402534 4.179636 8.104160 8.207439 2.799278 2.180445 1.109295 4.800905 5.241960 2.180769 6.224592 4.428152 7.095771 5.593553 6.856703 9.589498 10.066647 10.669192 11.973474 11.460325 12.364397 3.143745 2.561355 3.097367 2.533046 0.000000 10.647535 14.418622 4.174326 9.082974 9.396718 2.784480 2.182152 1.109651 5.215945 4.777674 2.181118 6.544284 5.322759 7.659126 6.648982 7.734396 10.812110 11.440769 11.766233 13.119214 12.846376 13.645607 2.561035 3.083316 2.544765 3.098929 1.775356 0.000000 10.057678 11.229921 2.144322 6.522538 7.518108 3.264106 4.373295 5.644336 2.849453 1.108133 6.849161 2.883203 4.228294 4.216283 5.224737 5.243548 8.784798 9.950580 9.125795 10.493377 11.228922 11.488848 3.192899 3.922580 4.239865 4.800081 6.051650 5.606559 0.000000 9.956194 11.164034 2.145006 6.440008 7.427388 3.276104 3.763143 5.212016 2.789788 1.107443 6.100636 2.834938 4.140324 4.153202 5.130833 5.160741 8.696286 9.856395 9.047031 10.415551 11.136826 11.404081 3.505776 4.186465 3.321606 3.999804 5.820799 5.374822 1.794140 0.000000 10.690568 12.510317 2.107798 7.544507 8.402394 2.535129 3.246808 4.374199 3.381469 1.101175 5.457473 3.950730 4.577716 5.348761 5.824420 6.172028 9.752523 10.814870 10.251778 11.643056 12.154238 12.547971 2.201802 3.517408 2.851019 3.947138 5.017112 4.201089 1.787906 1.786102 0.000000 11.063516 14.763118 5.280326 9.611374 9.895974 4.270897 2.838502 2.198385 6.116713 5.752972 1.106061 7.293221 6.176765 8.300758 7.343549 8.352508 11.246920 11.841306 12.176095 13.486325 13.202732 13.989608 4.443390 4.800519 2.613777 3.180151 3.107553 2.547337 6.803363 5.882659 5.266939 0.000000 10.900355 15.268266 6.039543 10.067392 10.155638 4.763173 3.534206 2.201834 6.783495 6.782563 1.105123 8.113516 6.537491 9.028405 7.649383 8.852665 11.495512 11.915999 12.570896 13.847461 13.275763 14.203141 4.919721 4.914436 3.816840 3.827248 2.525642 2.525947 7.750419 7.117487 6.327151 1.786697 0.000000 9.590228 13.766976 5.284846 8.687090 8.768122 4.280811 2.837576 2.198354 5.765145 6.146473 1.105907 7.006491 5.420572 7.781312 6.398181 7.542549 10.070441 10.511880 11.113587 12.368326 11.850563 12.735868 4.804985 4.481365 3.157624 2.628901 2.546920 3.107844 7.176916 6.295433 5.942146 1.785516 1.786276 0.000000 8.511323 9.050902 2.711402 4.557962 5.705514 4.187399 5.033504 6.514419 2.200425 2.514046 7.546929 1.092753 3.462100 2.152109 3.924222 3.439903 6.858250 8.128588 7.042249 8.391013 9.331539 9.461138 4.680009 4.631523 5.018536 4.938988 6.793646 6.845580 2.313568 2.315241 3.602771 7.582752 8.559859 7.536014 0.000000 6.314246 9.977970 2.732289 4.662753 4.844061 2.594157 3.011433 3.839887 2.204312 4.194220 4.881828 3.460660 1.093465 3.913772 2.145014 3.436221 6.258152 6.917138 7.262511 8.594329 8.325204 9.093283 3.621046 2.046368 3.919222 2.518838 3.466653 4.579099 4.731345 4.635710 4.737752 5.524243 5.656131 4.638736 4.381911 0.000000 6.909890 6.563606 4.628125 2.578069 3.887945 5.955534 6.683189 8.109922 3.462394 4.909956 9.045633 2.173593 3.915572 1.095261 3.436044 2.165520 4.748913 6.129004 4.672231 5.975116 7.181341 7.128322 6.680266 6.064736 6.876717 6.241009 8.165051 8.655746 4.716913 4.668253 6.010770 9.236691 10.049639 8.776243 2.487431 5.008602 0.000000 3.959214 7.786157 4.642329 2.770613 2.494652 4.980810 5.354231 6.203106 3.469745 5.937554 7.016020 3.926002 2.172080 3.436193 1.094633 2.174097 3.856731 4.434813 5.004261 6.263128 5.842989 6.647906 5.993656 4.440781 6.137982 4.607111 5.743895 7.026635 6.249014 6.146485 6.744290 7.668429 7.767421 6.506416 5.018455 2.482456 4.327059 0.000000 4.982655 2.957987 7.901411 2.424680 2.738451 8.951874 9.511224 10.739094 6.533585 8.532294 11.520595 5.666518 6.189196 4.267182 4.945403 3.758134 2.164498 3.423816 1.093619 2.189978 3.925310 3.463444 9.837030 8.734374 9.924516 8.794682 10.523864 11.481096 8.405748 8.334766 9.615396 11.909268 12.432813 10.984289 6.256070 7.087123 3.805896 5.052823 0.000000 2.878455 4.970262 10.927649 5.735454 4.615678 11.441535 11.736408 12.492321 9.592920 12.021122 13.043860 9.368883 8.554406 8.135290 7.193447 6.915191 3.458001 2.170875 3.925462 3.422863 1.093529 2.177694 12.434585 10.861029 12.451634 10.853136 11.923352 13.391991 12.114731 12.019367 12.973072 13.726743 13.686212 12.289752 10.283086 8.935626 8.203104 6.468291 5.018712 0.000000 4.954100 2.922450 11.711880 6.076793 5.379155 12.493452 12.897942 13.871583 10.323116 12.581315 14.491052 9.751555 9.564169 8.382642 8.171663 7.459990 3.955314 3.437293 3.449178 2.185646 2.183242 1.093052 13.454677 12.051405 13.477734 12.044120 13.435631 14.731648 12.537473 12.453973 13.621091 15.049940 15.254235 13.776623 10.487708 10.180926 8.115769 7.728913 4.366726 2.520426 0.000000 0.4354898 0.0748936 0.0652870 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= 251 251 251 251 251 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 79123 LenC2= 11991 LenP2D= 36514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.85D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 250 250 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1741.85671152838 -1741.92703277391 -0.070321245531 -1742.06631303605 -0.139280262136 -1740.85723865132 1.209074384726 -1742.07489212724 -1.217653475916 -1741.86541085664 0.209481270595 -1742.22405192961 -0.358641072965 -1742.22727890495 -0.003226975343 -1742.23126849792 -0.003989592970 -1742.23130152210 -0.000033024176 -1742.23135847731 -0.000056955219 -1742.23136239478 -0.000003917464 -1742.23176311257 -0.000400717788 -1742.23176348246 -0.000000369893 -1742.23176304837 0.000000434090 -1742.23176361796 -0.000000569591 -1742.23176365605 -0.000000038094 -1742.23176365765 -0.000000001592 -1742.23176365774 -0.000000000095 -1742.23176365775 -0.000000000010 -1742.23176365775 -0.000000000002 -1742.23176366 21 1.736348756590e+03 -7.785492506671e+03 2.462905316804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.64195062e+00 -2.15023497e-01 -9.14793333e-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 41 17 17 7 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 -0.020421436 0.010933343 0.042370185 0.020383575 -0.011084266 -0.040953445 -0.007192731 -0.001469084 -0.013510810 -0.021631471 -0.052134657 -0.016042592 0.025091162 0.048936578 0.015520274 0.005125102 -0.002330356 0.011352278 0.001637730 -0.000007999 0.000230240 -0.000854055 0.000644164 0.001571394 -0.016074217 -0.004941325 0.009654476 0.003884521 -0.001624367 0.010786973 -0.002937773 0.005260330 -0.002078238 -0.005362102 -0.005065795 -0.001367568 -0.002504760 0.004584813 0.000883921 0.005729292 -0.002704094 -0.002428874 0.006167396 0.010325198 0.001568287 0.014939639 -0.000449666 -0.002856487 -0.015024023 -0.000955089 0.001637341 0.013184641 -0.004113255 -0.027805911 -0.005441255 -0.003388053 -0.000849984 -0.011159550 0.005088222 0.021180024 0.003900018 0.002172230 0.004934394 0.007942487 0.001689836 0.000316965 0.003451561 0.000700704 -0.002630950 -0.004897231 -0.003505891 -0.004202966 -0.002219713 -0.000951597 0.000451175 0.000125888 0.000932121 0.001927016 0.001096256 -0.000159434 0.000417603 -0.000632704 -0.001010525 0.000319286 -0.001415047 -0.000140208 -0.001019216 0.001359037 0.000049563 -0.004626095 0.000362328 0.002522409 0.000929791 -0.002815780 -0.004956605 -0.003478576 -0.003762525 0.005053022 -0.000012741 0.005794732 0.001344440 -0.001855947 -0.001461052 -0.003021510 -0.001013508 0.000152348 0.002386437 0.000573222 0.002603027 0.000975743 -0.000161434 0.001995049 0.000041975 -0.000273574 -0.001818866 -0.000338670 -0.000159525 0.000457119 0.000267629 0.001582883 0.002243384 0.000443688 -0.000879286 0.052134657 0.011024506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1742.25529175648 -1742.25529633586 -0.000004579382 -1742.25529632420 0.000000011668 -1742.25529634283 -0.000000018635 -1742.25529635489 -0.000000012055 -1742.25529635715 -0.000000002268 -1742.25529635729 -0.000000000139 -1742.25529635734 -0.000000000050 -1742.25529635737 -0.000000000022 -1742.25529636 9 1.735496357307e+03 -7.734811338566e+03 2.438177565978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.697162 -100.696036 -14.045795 -14.031680 -14.024552 -9.967374 -9.966246 -9.964978 -9.950029 -9.948364 -9.946069 -9.928088 -9.924849 -9.924476 -9.916824 -9.913317 -9.913267 -9.910327 -9.910106 -9.908812 -9.908124 -9.893112 -9.176151 -9.174909 -7.001916 -7.000898 -6.988202 -6.987862 -6.987111 -6.986206 -0.931729 -0.888802 -0.819079 -0.787382 -0.780112 -0.744134 -0.736350 -0.725651 -0.692321 -0.685306 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22402 0.97465 1.01011 1.09099 0.92196 1.79822 1.78871 1.80050 0.22756 0.22845 0.22795 0.86683 0.74443 0.88962 0.86122 0.69257 0.93844 0.74383 1.22402 0.97459 1.01043 1.08712 0.92903 1.79662 1.79007 1.80083 0.22782 0.22839 0.22802 0.84493 0.76079 0.89279 0.84591 0.72946 0.95166 1.15911 0.83115 0.81091 0.72055 0.95074 0.97269 1.16226 0.04065 0.10221 0.37433 1.15993 0.83000 0.90052 0.84117 0.99791 1.02456 0.82553 0.14923 0.10899 0.27055 1.15993 0.83000 0.89949 0.84843 0.96594 1.02012 0.86235 0.13884 0.11130 0.27476 1.17433 0.81420 0.73178 0.66005 0.87662 0.85153 0.90223 0.17270 0.12826 0.14264 1.17431 0.81423 0.72636 0.60976 0.90453 0.87584 0.87533 0.16259 0.07916 0.11679 1.17430 0.81431 0.72367 0.60952 0.89377 0.87465 0.88377 0.14060 0.09217 0.12762 1.17443 0.81408 0.76995 0.32536 0.83708 0.93154 0.79218 -0.08815 -0.14000 0.16001 1.17424 0.81437 0.73380 0.71498 0.92374 0.82966 0.93826 0.21213 0.11830 0.20653 1.17426 0.81437 0.72471 0.68772 0.91571 0.89900 0.88667 0.22218 0.19259 0.17400 1.17430 0.81412 0.74479 0.53781 0.91592 0.90670 0.81874 0.02549 0.14116 0.26927 1.17432 0.81407 0.74756 0.53110 0.93000 0.89550 0.80805 0.05448 0.09558 0.26145 1.17442 0.81397 0.75601 0.56775 0.93473 0.91617 0.74922 0.08636 0.14395 0.21984 1.17439 0.81399 0.75378 0.57123 0.92293 0.93566 0.74906 0.01937 0.16468 0.20930 1.17434 0.81405 0.76596 0.34857 0.84482 0.92021 0.83310 0.02825 -0.07013 0.19830 1.17439 0.81396 0.77039 0.31823 0.86061 0.90457 0.81614 0.03824 -0.17593 0.17759 1.17449 0.81389 0.74451 0.71459 0.90146 0.81036 0.82230 0.07605 0.01054 0.22645 1.17434 0.81404 0.75294 0.53406 0.90557 0.93648 0.78423 -0.06065 0.19917 0.20720 1.17450 0.81395 0.74920 0.65515 0.89590 0.81379 0.82401 -0.05054 -0.02306 0.22608 1.17438 0.81410 0.75570 0.50909 0.90006 0.92871 0.78789 -0.03738 0.14180 0.22094 1.17438 0.81411 0.75514 0.52585 0.94965 0.87994 0.78365 0.17370 -0.02264 0.20660 0.51497 0.26298 0.51535 0.25626 0.51306 0.28930 0.51291 0.26298 0.51354 0.28842 0.51364 0.29424 0.51016 0.24902 0.51023 0.24826 0.51321 0.25373 0.51067 0.27756 0.51091 0.26864 0.51041 0.27343 0.51778 0.23951 0.51740 0.25127 0.51228 0.23939 0.50860 0.20925 0.50329 0.19462 0.51076 0.23070 0.51076 0.22905 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl Cl N 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 -0.030076 -0.066312 -0.124603 -0.108386 -0.111154 -0.454340 -0.338914 -0.334389 0.423519 -0.666026 -0.691210 -0.348320 -0.312097 -0.362420 -0.314388 0.142529 0.301819 -0.294637 -0.247385 -0.078984 -0.195299 -0.240390 0.222050 0.228389 0.197644 0.224112 0.198040 0.192122 0.240815 0.241505 0.233059 0.211769 0.220447 0.216162 0.242719 0.231332 0.248326 0.282148 0.302090 0.258544 0.260190 0.00000 -3.11723176e+00 -3.50456064e-01 -2.96430344e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9232 -0.8908 -0.0753 7.9735 -113.6923 -139.0067 -148.9738 13.5844 1.6709 2.0049 20.1987 -5.1158 -15.0828 13.5844 1.6709 2.0049 -301.2104 -63.4176 -8.2933 -86.9913 35.5066 21.1992 -56.9149 -11.9164 -8.5840 -8.9979 -16299.1046 -2703.3031 -478.2689 755.3988 -39.1813 103.9795 -162.2339 -183.0519 -195.9103 -3264.5129 -3102.8255 -551.9334 -29.6871 -48.3681 4.7211 0 -1742.2552964 2.773E-9 6.863E-6 15.0172098,-3.8034904,-11.2137195,10.0997023,1.2422905,1.4906305 C01 [X(C17H19Cl2N3)] -3.1172318 -0.3504561 -0.029643 @ 0.000007890 -0.000017036 -0.000007874 -0.000003280 0.000001320 -0.000004030 0.000000822 -0.000004793 -0.000001338 -0.000005453 -0.000017294 -0.000003887 -0.000002683 0.000012293 0.000002010 -0.000000532 0.000003873 0.000004140 0.000008100 -0.000001396 0.000005856 -0.000002211 0.000003809 0.000002780 -0.000010652 0.000006805 -0.000004957 0.000000647 0.000008446 0.000008738 0.000000257 0.000003694 0.000001184 0.000001791 0.000001421 0.000000093 0.000002925 -0.000002174 0.000000727 -0.000000252 0.000001006 0.000003041 -0.000001853 0.000005549 -0.000000359 0.000003028 -0.000005565 -0.000006093 0.000008512 -0.000000706 0.000000231 -0.000018610 0.000024035 0.000002822 0.000006107 0.000006703 -0.000005484 0.000004353 -0.000029064 -0.000011428 0.000015727 -0.000025440 -0.000014715 -0.000011435 0.000019908 0.000005204 -0.000002282 0.000002116 0.000005826 -0.000004081 -0.000004652 -0.000003042 -0.000003373 -0.000000619 0.000003320 0.000001717 0.000002440 0.000003636 0.000002233 0.000001616 0.000001884 0.000000800 0.000002936 0.000004653 0.000000735 0.000000425 0.000002247 -0.000003187 0.000000194 0.000001149 -0.000001647 0.000002777 0.000001450 -0.000000724 -0.000000579 0.000001900 0.000000277 0.000002326 0.000003437 0.000001261 0.000001682 0.000001853 -0.000000103 -0.000001441 0.000005394 0.000003371 0.000002653 0.000001640 0.000000056 -0.000000663 -0.000001206 0.000001354 -0.000001143 -0.000000067 -0.000003754 -0.000002210 -0.000000323 0.000001221 -0.000000214 -0.000003704 0.000002928 -0.000003042 -0.000006707 317.1079999999998 AuxInfo=1/0/N:11,10,8,7,22,14,15,12,13,21,6,19,20,16,9,18,17,2,1,4,5,3/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:41ClClNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s7;s3;s3;s8;s9;s9;s12;s13;s4s14s15;s5;s1s17;s17;s2s19;s18;s20s21;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000292356 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H19Cl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.1079999999998 0 1 AuxInfo=1/0/N:11,10,8,7,22,14,15,12,13,21,6,19,20,16,9,18,17,2,1,4,5,3/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:41ClClNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s7;s3;s3;s8;s9;s9;s12;s13;s4s14s15;s5;s1s17;s17;s2s19;s18;s20s21;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4655.inp" -scrdir="/scratch/" chk=000292356-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 000292356 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 35 35 14 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 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 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 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| 0.000251 0.000057 0.088992 0.026896 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.274676e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1818.8821326300 274 628 274 88 88 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.1079999999998 AuxInfo=1/0/N:11,10,8,7,22,14,15,12,13,21,6,19,20,16,9,18,17,2,1,4,5,3/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:41ClClNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s7;s3;s3;s8;s9;s9;s12;s13;s4s14s15;s5;s1s17;s17;s2s19;s18;s20s21;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.431986 0.000000 8.592746 10.849330 0.000000 4.351963 5.344013 5.670525 0.000000 3.034000 5.308257 6.405447 1.318300 0.000000 8.889545 11.908806 1.478542 6.602578 7.116166 0.000000 9.123593 12.441835 2.540455 7.156926 7.567471 1.549203 0.000000 9.747008 13.649882 3.899993 8.340710 8.584024 2.566794 1.545609 0.000000 7.358781 9.487764 1.391512 4.279769 5.035938 2.511590 3.362042 4.725021 0.000000 9.839253 11.417354 1.471860 6.507586 7.422727 2.525130 3.390840 4.732438 2.481341 0.000000 10.311184 14.370863 5.110680 9.173494 9.344223 3.948830 2.571172 1.543918 5.834442 5.840465 0.000000 7.476917 8.564187 2.458158 3.707745 4.758654 3.828672 4.644552 6.084834 1.436146 2.866772 7.119763 0.000000 6.129683 9.121668 2.474022 3.777669 4.185189 2.933762 3.534166 4.639766 1.441785 3.817287 5.672850 2.461581 0.000000 6.485666 7.172916 3.735088 2.405945 3.583832 4.976281 5.698928 7.085609 2.465062 4.265970 8.046816 1.399538 2.820580 0.000000 4.887047 7.834090 3.746144 2.523293 2.792634 4.328209 4.841262 5.896395 2.471938 4.952246 6.805897 2.831627 1.394884 2.451556 0.000000 5.087941 6.709605 4.263971 1.410352 2.300604 5.206311 5.810219 7.035409 2.872608 5.158399 7.939162 2.460122 2.455049 1.423281 1.430088 0.000000 2.818743 4.127497 7.790797 2.300647 1.425338 8.538467 8.975353 9.983508 6.409673 8.745505 10.695902 5.993054 5.609137 4.706203 4.217612 3.587156 0.000000 1.817293 4.615327 8.783285 3.603031 2.445182 9.363147 9.713937 10.568531 7.436532 9.854160 11.203515 7.201293 6.448376 5.987064 5.068822 4.745397 1.423193 0.000000 4.131615 2.791563 8.421307 2.755909 2.518096 9.345431 9.845459 10.974568 7.032063 9.191873 11.710947 6.339226 6.474501 4.954850 5.134113 4.166204 1.428238 2.442229 0.000000 4.602390 1.829820 9.817944 4.150749 3.773633 10.729119 11.207226 12.308344 8.428496 10.579149 13.006536 7.720975 7.842704 6.330131 6.484783 5.561017 2.442943 2.785536 1.396851 0.000000 2.771005 4.105244 10.144969 4.773759 3.752107 10.761403 11.109467 11.966758 8.784207 11.171556 12.570864 8.455588 7.840192 7.179514 6.453991 6.024489 2.473362 1.408328 2.831971 2.425004 0.000000 4.097345 2.792672 10.626608 5.007231 4.286144 11.400522 11.811396 12.791972 9.238995 11.514791 13.431697 8.697399 8.471124 7.339945 7.078698 6.380802 2.862293 2.442147 2.462045 1.412277 1.412132 0.000000 9.888392 12.789680 2.101320 7.528239 8.091586 1.106809 2.179225 2.801447 3.351956 2.594580 4.232154 4.523844 3.941725 5.767035 5.323104 6.127603 9.507187 10.353488 10.273487 11.660636 11.747162 12.363510 0.000000 8.236116 11.666467 2.120533 6.343971 6.701434 1.105741 2.189049 2.786314 2.683937 3.384888 4.237718 4.076908 2.630750 5.026957 3.950529 5.004362 8.118411 8.836873 9.028069 10.386580 10.239274 10.962506 1.767706 0.000000 9.929300 12.841207 2.790822 7.655403 8.189756 2.182017 1.108660 2.183738 3.761605 3.165673 2.799233 4.838142 4.238503 5.988740 5.518016 6.305520 9.577374 10.400008 10.343496 11.711277 11.777219 12.396461 2.519254 3.098912 0.000000 8.262180 11.684859 2.785183 6.457802 6.786769 2.184253 1.107535 2.184724 3.149108 3.820839 2.813634 4.386949 3.028387 5.241338 4.177997 5.184191 8.167320 8.861830 9.071503 10.407658 10.243844 10.966600 3.093631 2.559692 1.775878 0.000000 9.116465 13.402535 4.179636 8.104160 8.207439 2.799278 2.180444 1.109295 4.800905 5.241960 2.180769 6.224593 4.428152 7.095771 5.593553 6.856703 9.589497 10.066647 10.669192 11.973475 11.460326 12.364397 3.143746 2.561355 3.097367 2.533046 0.000000 10.647535 14.418622 4.174326 9.082973 9.396718 2.784479 2.182151 1.109650 5.215945 4.777674 2.181118 6.544284 5.322759 7.659126 6.648982 7.734397 10.812110 11.440769 11.766233 13.119214 12.846376 13.645607 2.561035 3.083316 2.544764 3.098929 1.775356 0.000000 10.057677 11.229922 2.144323 6.522538 7.518108 3.264107 4.373296 5.644337 2.849452 1.108133 6.849161 2.883204 4.228293 4.216283 5.224737 5.243548 8.784798 9.950579 9.125795 10.493377 11.228922 11.488848 3.192898 3.922580 4.239866 4.800081 6.051650 5.606559 0.000000 9.956194 11.164035 2.145006 6.440008 7.427388 3.276104 3.763143 5.212016 2.789788 1.107443 6.100636 2.834939 4.140324 4.153202 5.130833 5.160741 8.696286 9.856395 9.047031 10.415551 11.136826 11.404080 3.505775 4.186465 3.321606 3.999803 5.820798 5.374821 1.794140 0.000000 10.690568 12.510317 2.107799 7.544507 8.402395 2.535129 3.246809 4.374199 3.381469 1.101174 5.457474 3.950731 4.577716 5.348761 5.824420 6.172029 9.752523 10.814870 10.251778 11.643056 12.154238 12.547971 2.201801 3.517408 2.851019 3.947138 5.017112 4.201089 1.787906 1.786102 0.000000 11.063516 14.763119 5.280326 9.611374 9.895975 4.270898 2.838503 2.198386 6.116714 5.752972 1.106061 7.293222 6.176765 8.300759 7.343549 8.352509 11.246920 11.841306 12.176096 13.486326 13.202732 13.989608 4.443391 4.800520 2.613778 3.180152 3.107554 2.547337 6.803363 5.882659 5.266940 0.000000 10.900355 15.268266 6.039543 10.067392 10.155638 4.763172 3.534206 2.201833 6.783495 6.782563 1.105123 8.113516 6.537491 9.028405 7.649383 8.852666 11.495511 11.915999 12.570896 13.847461 13.275763 14.203141 4.919721 4.914436 3.816840 3.827249 2.525641 2.525947 7.750419 7.117486 6.327151 1.786697 0.000000 9.590227 13.766976 5.284845 8.687090 8.768122 4.280811 2.837575 2.198354 5.765145 6.146473 1.105908 7.006491 5.420572 7.781312 6.398180 7.542549 10.070440 10.511880 11.113587 12.368326 11.850563 12.735867 4.804985 4.481365 3.157624 2.628901 2.546920 3.107843 7.176916 6.295433 5.942147 1.785516 1.786277 0.000000 8.511323 9.050903 2.711403 4.557962 5.705514 4.187399 5.033504 6.514420 2.200425 2.514046 7.546930 1.092754 3.462100 2.152109 3.924223 3.439904 6.858251 8.128588 7.042250 8.391014 9.331540 9.461138 4.680008 4.631523 5.018536 4.938988 6.793647 6.845580 2.313568 2.315241 3.602771 7.582752 8.559859 7.536014 0.000000 6.314246 9.977970 2.732288 4.662753 4.844061 2.594157 3.011433 3.839888 2.204312 4.194219 4.881829 3.460660 1.093465 3.913772 2.145014 3.436222 6.258152 6.917137 7.262511 8.594330 8.325205 9.093283 3.621046 2.046368 3.919222 2.518837 3.466653 4.579099 4.731345 4.635710 4.737752 5.524243 5.656131 4.638736 4.381911 0.000000 6.909889 6.563607 4.628125 2.578069 3.887945 5.955534 6.683189 8.109922 3.462394 4.909956 9.045633 2.173592 3.915571 1.095260 3.436044 2.165519 4.748913 6.129003 4.672231 5.975116 7.181342 7.128321 6.680265 6.064734 6.876716 6.241008 8.165051 8.655745 4.716912 4.668253 6.010770 9.236691 10.049638 8.776242 2.487431 5.008601 0.000000 3.959214 7.786157 4.642329 2.770613 2.494652 4.980809 5.354231 6.203106 3.469745 5.937554 7.016020 3.926002 2.172080 3.436194 1.094633 2.174098 3.856730 4.434813 5.004261 6.263128 5.842990 6.647906 5.993655 4.440781 6.137982 4.607111 5.743896 7.026634 6.249014 6.146485 6.744291 7.668430 7.767421 6.506415 5.018456 2.482456 4.327059 0.000000 4.982655 2.957987 7.901412 2.424681 2.738452 8.951874 9.511224 10.739094 6.533585 8.532295 11.520596 5.666518 6.189197 4.267182 4.945403 3.758134 2.164499 3.423816 1.093620 2.189979 3.925311 3.463443 9.837030 8.734374 9.924516 8.794681 10.523864 11.481096 8.405748 8.334766 9.615396 11.909268 12.432814 10.984289 6.256071 7.087124 3.805896 5.052824 0.000000 2.878455 4.970261 10.927649 5.735454 4.615677 11.441535 11.736408 12.492321 9.592920 12.021122 13.043860 9.368882 8.554406 8.135290 7.193446 6.915190 3.458001 2.170875 3.925462 3.422862 1.093529 2.177694 12.434585 10.861029 12.451633 10.853135 11.923352 13.391991 12.114731 12.019367 12.973072 13.726743 13.686212 12.289752 10.283086 8.935626 8.203104 6.468291 5.018713 0.000000 4.954100 2.922450 11.711880 6.076793 5.379154 12.493451 12.897941 13.871583 10.323116 12.581315 14.491052 9.751555 9.564169 8.382642 8.171663 7.459989 3.955314 3.437293 3.449177 2.185646 2.183241 1.093052 13.454677 12.051404 13.477733 12.044120 13.435631 14.731648 12.537473 12.453973 13.621091 15.049940 15.254235 13.776622 10.487708 10.180926 8.115769 7.728913 4.366726 2.520426 0.000000 C17H19Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.1079999999998 AuxInfo=1/0/N:11,10,8,7,22,14,15,12,13,21,6,19,20,16,9,18,17,2,1,4,5,3/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:41ClClNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s7;s3;s3;s8;s9;s9;s12;s13;s4s14s15;s5;s1s17;s17;s2s19;s18;s20s21;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4354899 0.0748936 0.0652870 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= 15931 NPrTT= 79123 LenC2= 11991 LenP2D= 36514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.85D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 250 250 250 250 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1741.90732467789 -1741.98567863467 -0.078353956781 -1742.19039624395 -0.204717609278 -1742.16011830696 0.030277936989 -1742.21750188804 -0.057383581079 -1742.25398700248 -0.036485114444 -1742.25455947327 -0.000572470783 -1742.25492940300 -0.000369929737 -1742.25499472813 -0.000065325125 -1742.25499758844 -0.000002860308 -1742.25529738729 -0.000299798852 -1742.25529766460 -0.000000277310 -1742.25529748180 0.000000182796 -1742.25529784432 -0.000000362513 -1742.25529791542 -0.000000071101 -1742.25529791883 -0.000000003412 -1742.25529791932 -0.000000000489 -1742.25529791942 -0.000000000102 -1742.25529791942 0.000000000003 -1742.25529792 19 1.735496363367e+03 -7.734811461889e+03 2.438177667973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132277. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.46D+03 5.56D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.08D+03 9.43D+00. 123 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 3.56D+00 1.95D-01. 123 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 3.37D-03 5.70D-03. 82 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.05D-06 7.86D-05. 11 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 1.25D-10 1.15D-06. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.16D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 587 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 577.036 -41.233 251.900 -19.618 -11.207 113.952 1224.527 -175.383 522.058 -61.261 -33.589 179.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3484.300S 2018-04-10T03:58:01.000+02:00 -100.69716 -100.69604 -14.04579 -14.03167 -14.02454 -9.96737 -9.96624 -9.96497 -9.95004 -9.94836 -9.94606 -9.92808 -9.92485 -9.92448 -9.91682 -9.91331 -9.91326 -9.91033 -9.91010 -9.90883 -9.90814 -9.89312 -9.17615 -9.17491 -7.00191 -7.00090 -6.98820 -6.98786 -6.98712 -6.98621 -0.93172 -0.88880 -0.81908 -0.78738 -0.78011 -0.74413 -0.73636 -0.72565 -0.69232 -0.68531 -0.67325 -0.66163 -0.64247 -0.61266 -0.58476 -0.56157 -0.55300 -0.53709 -0.52830 -0.51103 -0.49016 -0.46966 -0.45335 -0.44687 -0.43271 -0.42756 -0.42395 -0.40541 -0.40141 -0.39592 -0.38898 -0.38708 -0.38494 -0.38034 -0.37563 -0.36436 -0.36307 -0.35441 -0.35146 -0.34497 -0.33127 -0.32921 -0.32310 -0.31665 -0.31230 -0.30777 -0.30597 -0.29732 -0.29613 -0.27102 -0.26457 -0.26108 -0.25859 -0.23549 -0.23091 -0.21257 -0.17661 -0.17244 -0.11029 -0.04599 -0.04301 -0.02819 -0.01353 -0.00638 0.00254 0.05698 0.06098 0.06883 0.08198 0.09315 0.09693 0.10230 0.11008 0.11426 0.11651 0.12345 0.12857 0.14023 0.14224 0.14855 0.15042 0.15610 0.15632 0.16335 0.16711 0.17090 0.17316 0.17936 0.18505 0.19147 0.19628 0.19731 0.20275 0.20860 0.22162 0.22914 0.23401 0.24078 0.24855 0.25419 0.25665 0.26262 0.26909 0.27095 0.28288 0.29656 0.29830 0.30372 0.30599 0.31427 0.32315 0.32739 0.33183 0.33512 0.33975 0.34197 0.34691 0.35105 0.35519 0.36168 0.36595 0.37181 0.37433 0.37776 0.38737 0.38994 0.39567 0.39615 0.39831 0.40586 0.40923 0.41039 0.41201 0.41887 0.42510 0.42977 0.43890 0.44378 0.45125 0.45918 0.46892 0.47754 0.48131 0.49905 0.50856 0.51512 0.52368 0.53055 0.53989 0.56194 0.58323 0.60338 0.60536 0.61156 0.61359 0.62388 0.63500 0.64383 0.65424 0.66447 0.67310 0.69681 0.69713 0.71034 0.71733 0.72111 0.73640 0.75276 0.77944 0.78734 0.83448 0.83706 0.84949 0.86592 0.90036 0.90931 0.92609 0.93621 0.94331 0.95659 0.97124 0.97605 0.98061 1.00227 1.00619 1.00841 1.02853 1.03812 1.04537 1.05763 1.06719 1.07048 1.07168 1.08922 1.10582 1.12113 1.13505 1.13933 1.14204 1.16195 1.16621 1.19901 1.20845 1.22555 1.28742 1.30652 1.32071 1.36113 1.42061 1.43357 1.47934 1.48780 1.54762 1.59554 5.87985 5.88651 5.91231 5.91568 5.92165 5.93030 8.79210 8.85630 22.24654 22.28710 22.48347 22.51273 22.53243 22.56658 22.56864 22.57385 22.57997 22.62368 22.63033 22.65049 22.65433 22.66929 22.72498 22.76716 22.77477 31.49329 31.54455 31.60181 217.69115 217.76073 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl Cl N 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 -0.030109 -0.066329 -0.124551 -0.108374 -0.111124 -0.454535 -0.339053 -0.334345 0.423385 -0.665876 -0.691245 -0.348306 -0.311930 -0.362471 -0.314327 0.142541 0.301786 -0.294627 -0.247353 -0.078909 -0.195289 -0.240411 0.222085 0.228452 0.197679 0.224156 0.198042 0.192105 0.240784 0.241470 0.233036 0.211788 0.220457 0.216185 0.242706 0.231290 0.248341 0.282112 0.302057 0.258530 0.260175 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl N N N C C C C C C C C C C C C C C C C C -0.030109 -0.066329 -0.124551 -0.108374 -0.111124 -0.003998 0.082782 0.055802 0.423385 0.049415 -0.042815 -0.105600 -0.080639 -0.114129 -0.032215 0.142541 0.301786 -0.294627 0.054705 -0.078909 0.063241 0.019764 0.00000 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