Gaussian 09 GINC-KIMIK2023 CBGUSER 000244364 EM64L-G09RevD.01 24-Jan-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 381.1501999999997 0 1 AuxInfo=1/0/N:17,27,25,26,23,24,14,13,15,16,8,9,10,18,22,11,12,19,21,7,20,1,2,6,5,4,3/E:(3,4)(5,6)(9,10)(11,12)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,24.1,27.1/rA:48ClClO1NNN1C3CCC3C3C3C3C3CCCC3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s10;s11;s7;s12s13;s1s8;s2s9;s11;s12;s18;s3s5s19;s5;s6s19;s21;s21;s23;s24;s25s26;s8;s8;s9;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s5;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27604.inp" -scrdir="/scratch/" chk=000244364.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 000244364 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 19 19 21 21 23 23 24 24 25 25 26 26 27 15 16 20 7 8 9 20 21 43 22 10 13 15 28 29 16 30 31 11 32 12 17 14 18 14 33 34 35 36 37 38 39 40 41 19 42 20 22 23 24 25 44 26 45 27 46 27 47 48 1.7867 1.7872 1.2191 1.4005 1.48 1.4806 1.4035 1.4358 1.0242 1.1576 1.413 1.4217 1.5334 1.1179 1.1149 1.5335 1.1175 1.1148 1.3989 1.0881 1.4134 1.4924 1.4105 1.4605 1.3844 1.0868 1.0932 1.1055 1.1082 1.1057 1.1074 1.1036 1.0985 1.0998 1.355 1.1059 1.5042 1.4233 1.4116 1.4042 1.3945 1.0872 1.3965 1.0951 1.3993 1.0899 1.3978 1.0903 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 7 7 8 20 20 21 4 4 10 4 4 4 15 15 28 4 4 4 16 16 30 7 7 11 10 10 12 11 11 14 7 7 14 12 12 13 1 1 1 8 8 35 2 2 2 9 9 37 11 11 11 39 39 40 12 12 19 18 18 20 3 3 5 5 5 23 21 21 25 21 21 26 23 23 27 24 24 27 25 25 26 4 4 4 5 5 5 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 8 9 9 21 43 43 10 13 13 15 28 29 28 29 29 16 30 31 30 31 31 11 32 32 12 17 17 14 18 18 14 33 33 13 34 34 8 35 36 35 36 36 9 37 38 37 38 38 39 40 41 40 41 41 19 42 42 20 22 22 5 19 19 23 24 24 25 44 44 26 45 45 27 46 46 27 47 47 26 48 48 121.7243 121.7509 116.3098 125.6581 119.3052 115.0367 120.6528 120.457 118.8799 110.7562 109.952 109.6817 110.1919 110.4126 105.7278 109.8556 110.561 110.122 110.2846 110.3168 105.6314 121.0285 120.3897 118.5815 119.8146 118.2448 121.929 118.8304 123.8466 117.3139 119.6644 120.8788 119.4563 121.7301 119.1471 119.1167 107.8378 108.147 108.2419 112.4843 112.1593 107.8229 107.8737 108.1719 108.2508 112.365 112.173 107.8631 110.8457 113.5523 111.9705 106.9458 106.6146 106.5094 126.2103 115.1594 118.6073 117.8274 122.8046 119.368 122.9537 120.9408 116.0991 116.7905 122.7725 120.437 119.3089 120.9392 119.7518 119.2157 120.6543 120.13 120.5673 119.5466 119.8861 120.7789 119.2953 119.9258 119.6923 120.1091 120.1986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A82 A83 6 6 22 22 19 19 2 2 -1 -2 179.9869 estimate D2E/DX2|estimate D2E/DX2 179.8034 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 21 21 43 43 20 20 43 43 4 4 13 13 4 4 10 10 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 7 7 32 32 10 10 17 17 10 10 10 12 12 12 11 11 18 18 11 11 14 14 7 7 33 33 12 12 42 42 18 18 22 22 5 5 24 24 5 5 23 23 21 21 44 44 21 21 45 45 23 23 46 46 24 24 47 47 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 20 20 20 20 21 21 21 21 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 12 12 12 12 17 17 17 17 17 17 14 14 14 14 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 10 13 10 13 15 28 29 15 28 29 16 30 31 16 30 31 3 19 3 19 23 24 23 24 11 32 11 32 14 33 14 33 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 12 17 12 17 14 18 14 18 39 40 41 39 40 41 13 34 13 34 19 42 19 42 12 34 12 34 20 22 20 22 3 5 3 5 25 44 25 44 26 45 26 45 27 46 27 46 27 47 27 47 26 48 26 48 25 48 25 48 3.1028 -178.0764 177.5769 -3.6022 83.2142 -38.8097 -154.6661 -91.5447 146.4313 30.5749 88.9832 -32.9633 -149.3174 -96.2593 141.7942 25.44 -1.5809 179.3373 178.3548 -0.7269 -179.8156 0.1772 0.2462 -179.761 -179.7932 0.3919 1.3676 -178.4472 -179.8606 0.3954 -1.0191 179.237 179.6589 60.4963 -61.2554 -58.4577 -177.6203 60.628 57.9676 -61.1949 177.0533 -179.581 61.2737 -60.453 -57.4699 -176.6152 61.6581 58.8361 -60.3092 177.9641 0.2035 -178.5846 -179.9784 1.2336 -2.0934 179.0341 176.6486 -2.2239 -77.9638 161.6249 40.9528 103.2752 -17.136 -137.8082 2.4733 -178.4414 -178.5807 0.5046 -58.3499 123.4318 122.7619 -55.4565 -0.9079 -179.9934 178.8397 -0.2458 179.5705 -0.3306 -2.2664 177.8325 -15.7736 163.328 164.1309 -16.7674 -179.9962 0.0755 0.0108 -179.9175 -179.9921 0.0036 0.0005 179.9961 -0.005 -179.9859 179.9242 -0.0567 -0.0178 179.9847 179.9865 -0.011 -0.0121 -179.9949 179.9688 -0.0141 0.0237 -179.9935 -179.9788 0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 288 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 48 48 48 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= 22578 NPrTT= 113203 LenC2= 16368 LenP2D= 49455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.09D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00326 0.00331 0.00623 0.00740 0.00783 0.00915 0.00986 0.01232 0.01437 0.01451 0.01601 0.01657 0.01719 0.01771 0.01809 0.01830 0.01921 0.01965 0.01992 0.02017 0.02044 0.02059 0.02085 0.02095 0.02108 0.02112 0.02123 0.02127 0.02135 0.02145 0.02303 0.02669 0.03830 0.04209 0.04637 0.05063 0.05396 0.05446 0.05472 0.05728 0.05752 0.06548 0.07141 0.07300 0.08557 0.09117 0.09243 0.12673 0.12932 0.15069 0.15816 0.15935 0.15993 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16009 0.16017 0.16072 0.16106 0.16358 0.21014 0.21563 0.21926 0.21998 0.22023 0.22281 0.22291 0.22403 0.22958 0.23476 0.23648 0.24051 0.24248 0.24598 0.24831 0.24979 0.24994 0.25021 0.25083 0.25797 0.27168 0.27996 0.29104 0.29191 0.31534 0.31803 0.32012 0.32094 0.32396 0.32564 0.32825 0.32920 0.33059 0.33075 0.33118 0.33230 0.33396 0.33707 0.33875 0.34114 0.34442 0.34528 0.34772 0.34835 0.34995 0.35115 0.35131 0.35166 0.35498 0.37011 0.37701 0.40867 0.40956 0.41530 0.41727 0.41977 0.43250 0.43649 0.43805 0.44474 0.44748 0.45393 0.45500 0.46006 0.46728 0.48111 0.49944 0.54247 0.60140 0.88921 1.25960 RFO step: Lambda=-6.56368323D-07. 1 2 3 0.00234623 0.00000200 0.00000000 0.00000117 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 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.56596 3.56641 2.40026 2.65610 2.78868 2.78911 2.62689 2.68973 1.93813 2.26993 2.69887 2.70568 2.91164 2.08617 2.08628 2.91155 2.08571 2.08644 2.66543 2.06859 2.72215 2.86941 2.70671 2.75237 2.63907 2.06559 2.07215 2.07886 2.07719 2.07901 2.07747 2.08783 2.08410 2.08636 2.61962 2.08355 2.87293 2.70083 2.68758 2.68574 2.66170 2.07461 2.66752 2.06189 2.67398 2.07012 2.67128 2.07079 2.06944 2.12351 2.11890 2.04078 2.24338 2.02773 2.01206 2.12021 2.11726 2.04537 1.93916 1.93783 1.90180 1.91958 1.90388 1.85952 1.93636 1.93463 1.90383 1.92072 1.90562 1.86087 2.15084 2.09306 2.03913 2.07782 2.05204 2.15072 2.04640 2.22446 2.01168 2.09395 2.11749 2.07166 2.14747 2.06516 2.07012 1.90195 1.85061 1.85193 1.95916 1.96492 1.92826 1.90576 1.84967 1.85143 1.96005 1.96245 1.92760 1.95489 1.95228 1.92444 1.86683 1.87671 1.88531 2.31937 2.01581 1.94648 2.03457 2.18399 2.05965 2.16920 2.11262 2.00137 2.04144 2.15184 2.08991 2.09935 2.09174 2.09210 2.08037 2.08456 2.11825 2.09904 2.08564 2.09851 2.11663 2.07469 2.09186 2.08107 2.09977 2.10234 3.19650 3.08693 -0.02129 3.09129 3.12121 -0.04940 1.44994 -0.69232 -2.73512 -1.69252 2.44841 0.40561 1.48486 -0.65465 -2.69847 -1.65587 2.48780 0.44399 -0.00887 3.13144 3.12864 -0.01424 -3.13621 0.00453 0.00943 -3.13301 -3.11343 0.04745 0.05603 -3.06628 3.12825 -0.02718 -0.04116 3.08660 -3.13867 1.09998 -1.08906 -0.98592 -3.03045 1.06370 1.04763 -0.99691 3.09724 -3.12465 1.11220 -1.07468 -0.97709 -3.02343 1.07287 1.05974 -0.98659 3.10971 0.00515 -3.06148 3.12800 0.06138 -0.07854 3.10369 2.98361 -0.11735 -1.57977 2.60770 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0.00003 0.00065 0.00071 0.00116 0.00122 -0.00301 -0.00294 -0.00293 -0.00352 -0.00344 -0.00344 -0.00053 -0.00046 -0.00059 -0.00052 -0.00051 -0.00062 -0.00045 -0.00056 -0.00015 -0.00021 -0.00047 -0.00053 -0.00078 -0.00068 -0.00068 -0.00057 -0.00120 0.00047 -0.00130 0.00037 0.00019 -0.00006 0.00007 -0.00018 -0.00008 -0.00030 0.00006 -0.00017 -0.00020 -0.00001 0.00005 0.00024 -0.00005 -0.00005 0.00018 0.00018 0.00020 0.00011 0.00001 -0.00009 -0.00008 0.00002 -0.00008 0.00002 0.00030 0.00028 0.00007 0.00006 -0.00006 0.00000 -0.00012 0.00017 0.00001 -0.00034 -0.00008 -0.00012 -0.00001 0.00005 0.00001 0.00006 0.00006 0.00002 0.00012 -0.00005 0.00001 -0.00010 -0.00002 0.00008 0.00007 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00006 -0.00007 -0.00012 -0.00006 -0.00011 -0.00005 -0.00003 0.00001 0.00003 -0.00006 -0.00004 0.00001 -0.00006 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00010 0.00008 -0.00012 0.00027 -0.00016 -0.00010 -0.00009 0.00021 0.00019 -0.00015 -0.00013 0.00001 0.00011 -0.00005 0.00022 -0.00007 -0.00024 0.00023 -0.00016 0.00002 -0.00010 -0.00005 0.00015 0.00000 -0.00014 0.00017 0.00002 -0.00027 0.00026 -0.00013 0.00008 0.00005 0.00007 0.00003 -0.00009 -0.00033 -0.00019 -0.00013 0.00024 0.00016 0.00019 -0.00044 -0.00012 -0.00014 0.00010 0.00039 0.00016 0.00000 0.00004 0.00006 -0.00008 0.00004 -0.00007 -0.00031 0.00017 0.00015 0.00019 -0.00003 -0.00015 -0.00012 0.00011 0.00000 0.00001 -0.00012 0.00012 -0.00011 0.00005 0.00006 -0.00004 -0.00009 0.00013 0.00002 0.00004 -0.00006 -0.00005 0.00007 -0.00002 0.00006 -0.00005 -0.00001 0.00223 -0.00147 -0.00072 -0.00006 -0.00113 -0.00047 0.00033 0.00029 0.00050 0.00072 0.00068 0.00090 0.00166 0.00127 0.00144 0.00127 0.00088 0.00105 0.00110 -0.00051 -0.00001 -0.00163 -0.00085 -0.00076 0.00025 0.00035 0.00012 -0.00047 -0.00051 -0.00110 -0.00005 0.00031 0.00058 0.00094 -0.00041 -0.00011 -0.00069 -0.00046 -0.00016 -0.00073 -0.00044 -0.00015 -0.00072 -0.00029 0.00009 -0.00051 -0.00007 0.00031 -0.00030 -0.00002 0.00036 -0.00024 -0.00008 -0.00052 0.00049 0.00005 0.00059 0.00059 0.00104 0.00105 -0.00286 -0.00279 -0.00276 -0.00332 -0.00324 -0.00322 -0.00051 -0.00041 -0.00053 -0.00043 -0.00010 -0.00034 -0.00009 -0.00033 -0.00009 -0.00019 -0.00043 -0.00053 -0.00082 -0.00076 -0.00059 -0.00053 -0.00099 0.00057 -0.00106 0.00050 0.00015 -0.00009 0.00006 -0.00017 -0.00004 -0.00025 0.00005 -0.00016 -0.00019 0.00001 0.00005 0.00024 -0.00004 -0.00004 0.00017 0.00017 0.00020 0.00010 0.00000 -0.00009 -0.00008 0.00001 -0.00008 0.00001 3.56626 3.56670 2.40033 2.65616 2.78862 2.78911 2.62677 2.68990 1.93815 2.26959 2.69878 2.70556 2.91163 2.08622 2.08629 2.91161 2.08577 2.08645 2.66555 2.06854 2.72216 2.86932 2.70669 2.75246 2.63914 2.06558 2.07213 2.07885 2.07719 2.07900 2.07743 2.08781 2.08416 2.08629 2.61950 2.08349 2.87283 2.70078 2.68755 2.68575 2.66173 2.07455 2.66748 2.06190 2.67392 2.07011 2.67131 2.07076 2.06943 2.12353 2.11880 2.04086 2.24327 2.02801 2.01190 2.12012 2.11716 2.04557 1.93935 1.93769 1.90167 1.91959 1.90399 1.85947 1.93658 1.93456 1.90359 1.92095 1.90546 1.86089 2.15074 2.09301 2.03929 2.07782 2.05190 2.15089 2.04641 2.22419 2.01194 2.09382 2.11758 2.07171 2.14754 2.06519 2.07003 1.90163 1.85043 1.85180 1.95940 1.96508 1.92845 1.90531 1.84955 1.85129 1.96015 1.96284 1.92776 1.95488 1.95233 1.92450 1.86675 1.87676 1.88523 2.31906 2.01599 1.94663 2.03475 2.18397 2.05950 2.16908 2.11273 2.00137 2.04144 2.15172 2.09002 2.09924 2.09179 2.09215 2.08033 2.08447 2.11838 2.09906 2.08568 2.09845 2.11658 2.07476 2.09184 2.08113 2.09972 2.10234 3.19873 3.08546 -0.02201 3.09123 3.12008 -0.04987 1.45027 -0.69203 -2.73461 -1.69180 2.44908 0.40650 1.48652 -0.65339 -2.69703 -1.65460 2.48868 0.44504 -0.00776 3.13093 3.12863 -0.01586 -3.13706 0.00377 0.00969 -3.13266 -3.11331 0.04698 0.05552 -3.06738 3.12820 -0.02687 -0.04058 3.08753 -3.13908 1.09986 -1.08974 -0.98637 -3.03062 1.06296 1.04718 -0.99706 3.09652 -3.12493 1.11230 -1.07519 -0.97716 -3.02312 1.07258 1.05973 -0.98623 3.10947 0.00507 -3.06201 3.12850 0.06142 -0.07795 3.10428 2.98466 -0.11630 -1.58263 2.60491 0.50663 1.63686 -0.45879 -2.55707 0.09475 -3.07895 -3.08252 0.02697 -0.59640 2.61050 2.58514 -0.49114 -0.03481 3.13897 3.11991 0.01050 3.12914 -0.12196 -0.07581 2.95627 -0.04673 3.09766 -3.08692 0.05746 3.14050 -0.00148 -0.00036 3.14084 -3.14008 0.00161 0.00073 -3.14076 -0.00025 3.14114 -3.14145 -0.00006 -0.00051 3.14146 3.14098 -0.00024 0.00048 3.14159 -3.14092 0.00019 -0.00010 -3.14120 3.14112 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000510 0.000044 0.009113 0.002346 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.873267e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 19 19 21 21 23 23 24 24 25 25 26 26 27 15 16 20 7 8 9 20 21 43 22 10 13 15 28 29 16 30 31 11 32 12 17 14 18 14 33 34 35 36 37 38 39 40 41 19 42 20 22 23 24 25 44 26 45 27 46 27 47 48 1.887 1.8873 1.2702 1.4055 1.4757 1.4759 1.3901 1.4233 1.0256 1.2012 1.4282 1.4318 1.5408 1.104 1.104 1.5407 1.1037 1.1041 1.4105 1.0947 1.4405 1.5184 1.4323 1.4565 1.3965 1.0931 1.0965 1.1001 1.0992 1.1002 1.0994 1.1048 1.1029 1.1041 1.3862 1.1026 1.5203 1.4292 1.4222 1.4212 1.4085 1.0978 1.4116 1.0911 1.415 1.0955 1.4136 1.0958 1.0951 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 7 7 8 20 20 21 4 4 10 4 4 4 15 15 28 4 4 4 16 16 30 7 7 11 10 10 12 11 11 14 7 7 14 12 12 13 1 1 1 8 8 35 2 2 2 9 9 37 11 11 11 39 39 40 12 12 19 18 18 20 3 3 5 5 5 23 21 21 25 21 21 26 23 23 27 24 24 27 25 25 26 4 4 4 5 5 5 7 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116.9657 123.2913 119.743 120.284 119.8477 119.8683 119.1964 119.4366 121.367 120.2659 119.4985 120.2356 121.2742 118.871 119.8548 119.2365 120.308 120.4555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 A82 6 22 19 2 -1 183.1462 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 21 21 43 43 20 20 43 43 4 4 13 13 4 4 10 10 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 7 7 32 32 10 10 17 17 10 10 10 12 12 12 11 11 18 18 11 11 14 14 7 7 33 33 12 12 42 42 18 18 22 22 5 5 24 24 5 5 23 23 21 21 44 44 21 21 45 45 23 23 46 46 24 24 47 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 20 20 20 20 21 21 21 21 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 12 12 12 12 17 17 17 17 17 17 14 14 14 14 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 10 13 10 13 15 28 29 15 28 29 16 30 31 16 30 31 3 19 3 19 23 24 23 24 11 32 11 32 14 33 14 33 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 12 17 12 17 14 18 14 18 39 40 41 39 40 41 13 34 13 34 19 42 19 42 12 34 12 34 20 22 20 22 3 5 3 5 25 44 25 44 26 45 26 45 27 46 27 46 27 47 27 47 26 48 26 48 25 48 25 -1.2198 177.1178 178.8321 -2.8302 83.0756 -39.6669 -156.7108 -96.9742 140.2834 23.2395 85.0763 -37.5089 -154.6109 -94.8741 142.5406 25.4387 -0.508 179.4183 179.258 -0.8156 -179.6917 0.2596 0.5405 -179.5083 -178.3866 2.7186 3.2101 -175.6847 179.2354 -1.5572 -2.3584 176.849 -179.8326 63.0241 -62.3983 -56.4888 -173.6322 60.9455 60.0246 -57.1188 177.4588 -179.0291 63.7245 -61.5748 -55.9831 -173.2296 61.4712 60.7189 -56.5276 178.1732 0.2949 -175.41 179.2215 3.5166 -4.4997 177.8281 170.9484 -6.7238 -90.5139 149.4102 29.1864 93.975 -26.1008 -146.3246 5.4579 -176.3872 -176.5853 1.5696 -34.1654 149.5901 148.1229 -28.1217 -1.9898 179.8603 178.7821 0.6322 179.3338 -6.9442 -4.3098 169.4121 -2.6208 177.4502 -176.8071 3.2639 179.929 -0.0799 -0.0241 179.967 -179.9109 0.107 0.039 -179.9431 -0.0038 179.9739 -179.9949 -0.0172 -0.0268 179.9946 179.9549 -0.0237 0.0163 179.9938 -179.9613 0.0162 -0.0008 -179.9783 179.9776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.1501999999997 AuxInfo=1/0/N:17,27,25,26,23,24,14,13,15,16,8,9,10,18,22,11,12,19,21,7,20,1,2,6,5,4,3/E:(3,4)(5,6)(9,10)(11,12)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,24.1,27.1/rA:48ClClO1NNN1C3CCC3C3C3C3C3CCCC3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s10;s11;s7;s12s13;s1s8;s2s9;s11;s12;s18;s3s5s19;s5;s6s19;s21;s21;s23;s24;s25s26;s8;s8;s9;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s5;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.092736 0.000000 11.007633 10.937410 0.000000 4.037741 4.031360 8.461846 0.000000 11.018552 11.810292 2.305914 9.000460 0.000000 7.804590 10.057065 4.713227 6.623878 3.561818 0.000000 4.849658 4.869103 7.062238 1.400513 7.641817 5.483817 0.000000 2.687445 4.883006 9.342972 1.480028 9.770800 7.075705 2.516309 0.000000 4.854149 2.688491 9.311328 1.480645 9.888387 7.672429 2.517177 2.515025 0.000000 4.728592 6.209777 6.480309 2.444566 6.977950 4.666201 1.413012 2.900258 3.812018 0.000000 5.953847 7.213463 5.123523 3.726788 5.660046 3.725853 2.447727 4.298629 4.964578 1.398910 0.000000 7.072015 7.127468 4.236750 4.230565 4.962434 3.749901 2.830063 5.163668 5.166122 2.433286 1.413424 0.000000 6.186922 4.736737 6.435897 2.449700 7.140127 5.512762 1.421655 3.817959 2.901539 2.440927 2.821254 2.441262 0.000000 7.148179 5.977448 5.074658 3.707146 5.867652 4.743375 2.426048 4.942199 4.285614 2.789556 2.431026 1.410470 1.384376 0.000000 1.786748 5.828710 9.720518 2.480002 9.787488 6.721077 3.269324 1.533411 3.331838 3.438201 4.718365 5.637446 4.513424 5.531800 0.000000 5.844568 1.787233 9.696681 2.467009 10.589621 8.718647 3.307076 3.364483 1.533452 4.555468 5.620992 5.723463 3.470558 4.764821 4.543167 0.000000 6.323614 8.587899 5.011598 4.925237 5.396276 3.469096 3.795531 5.159654 6.278916 2.481954 1.492375 2.540884 4.312613 3.816622 5.426848 6.927898 0.000000 8.394637 8.392323 2.784731 5.688652 3.674697 3.505461 4.288414 6.604950 6.571591 3.798531 2.535776 1.460458 3.743509 2.452106 7.012105 7.068711 3.016987 0.000000 8.857037 9.515442 2.373695 6.594748 2.467752 2.580919 5.217951 7.388968 7.536286 4.563424 3.243101 2.511384 4.794674 3.564542 7.558628 8.198651 3.277390 1.354998 0.000000 10.336805 10.754622 1.219079 8.033180 1.403467 3.567852 6.642190 8.858389 8.925156 6.005812 4.650057 3.849571 6.102902 4.782045 9.060882 9.494631 4.505289 2.449804 1.504203 0.000000 12.435304 13.106443 2.907316 10.407263 1.435823 4.888131 9.038642 11.193141 11.269542 8.379879 7.040584 6.311505 8.481297 7.171374 11.221828 11.922975 6.706595 4.951931 3.841896 2.526012 0.000000 8.192427 9.733701 3.623581 6.484664 2.843191 1.157598 5.210057 7.102193 7.502623 4.437651 3.273923 2.988948 5.042216 4.057196 6.991580 8.391618 3.129827 2.439592 1.423325 2.527532 4.260814 0.000000 13.072611 14.088639 4.299107 11.305414 2.425159 5.303891 9.975745 12.036832 12.164482 9.302155 8.011305 7.363330 9.465636 8.211416 11.908805 12.932876 7.624509 6.094245 4.873693 3.757062 1.411627 4.952503 0.000000 13.288254 13.529412 2.793302 11.027932 2.493207 6.024591 9.633098 11.869051 11.863482 9.003666 7.630701 6.819896 8.997595 7.634277 12.053689 12.360350 7.308778 5.375190 4.506699 3.014340 1.404195 5.242354 2.443927 0.000000 14.454762 15.367483 5.260757 12.664714 3.708644 6.685899 11.323352 13.411151 13.507394 10.652756 9.341179 8.664802 10.773354 9.490207 13.300878 14.236899 8.919077 7.344237 6.176336 4.940399 2.421702 6.334259 1.394518 2.805624 0.000000 14.649338 14.863184 4.135904 12.421483 3.752704 7.265678 11.027006 13.263613 13.241093 10.396955 9.021282 8.213779 10.369982 9.001765 13.430681 13.725668 8.654400 6.766520 5.894620 4.408078 2.415796 6.561630 2.800920 1.396455 2.418631 0.000000 15.197147 15.734214 5.202421 13.183087 4.231741 7.556620 11.806888 13.983626 14.010451 11.153497 9.796995 9.045401 11.188103 9.848452 14.012343 14.609602 9.383320 7.639575 6.612751 5.209337 2.797265 7.033081 2.426398 2.429378 1.399293 1.397847 0.000000 2.865440 5.642762 9.008938 2.137604 9.532361 6.919152 2.705858 1.117905 3.395452 2.601403 3.929055 4.985769 4.093368 5.019747 2.187334 3.979528 4.557005 6.368122 7.145730 8.577765 10.933445 6.902407 11.818019 11.556579 13.174978 12.944662 13.700116 0.000000 2.863265 4.483046 10.313535 2.131884 10.834358 8.188040 3.391142 1.114891 2.602586 3.924729 5.318582 6.126168 4.559578 5.781246 2.187889 3.130176 6.181546 7.577199 8.429643 9.884062 12.251485 8.196755 13.119916 12.889651 14.490459 14.285802 15.037538 1.779994 0.000000 5.583262 2.858742 8.949699 2.145522 9.435996 7.362687 2.689740 3.381238 1.117477 4.065244 5.013984 4.951772 2.584679 3.894345 3.916956 2.188237 6.421614 6.266502 7.187025 8.532722 10.791179 7.170714 11.648023 11.406755 12.974917 12.762290 13.494639 4.249876 3.644014 0.000000 4.428877 2.870899 10.283309 2.137947 10.719568 8.267062 3.379967 2.588210 1.114810 4.538697 5.780481 6.102212 3.917190 5.288296 3.083563 2.186640 7.009103 7.520507 8.400989 9.825944 12.118743 8.227854 12.945653 12.783391 14.305433 14.161626 14.876074 3.639230 2.395767 1.778455 0.000000 3.936651 6.634594 7.238302 2.690707 7.640530 5.070868 2.176281 2.542207 4.167794 1.088117 2.144153 3.411239 3.433605 3.877498 2.973288 4.928641 2.650287 4.675201 5.304794 6.732499 9.035605 5.014328 9.904223 9.694774 11.255971 11.075161 11.794901 1.956967 3.561690 4.627070 4.701340 0.000000 6.621786 3.921782 7.163194 2.703334 7.895201 6.398716 2.188215 4.179895 2.552632 3.434335 3.907956 3.418155 1.086836 2.139509 4.905021 2.975801 5.399354 4.591336 5.650053 6.880204 9.195083 5.937498 10.167636 9.678661 11.450057 11.023862 11.845757 4.653702 4.725418 1.971350 3.573661 4.346545 0.000000 8.163490 6.235291 4.857896 4.587598 5.752079 5.202001 3.414960 5.912824 4.912996 3.882758 3.420021 2.164858 2.141143 1.093228 6.499594 5.264513 4.700033 2.635494 3.710212 4.682515 6.950119 4.410794 8.012435 7.319317 9.227155 8.639447 9.512237 6.055215 6.689000 4.348662 5.927425 4.970644 2.450810 0.000000 2.375928 5.496188 10.250666 2.778530 10.233752 7.165093 3.705119 2.206828 3.151539 4.172251 5.415287 6.146356 4.732163 5.840139 1.105509 4.500253 6.263388 7.518381 8.056594 9.557500 11.666189 7.468191 12.305403 12.536388 13.698955 13.905970 14.449516 3.125869 2.570187 3.583071 2.627616 3.909615 4.913891 6.704609 0.000000 2.379109 6.478913 8.930359 2.780771 8.838962 5.668135 3.085607 2.204839 3.834110 2.953029 4.050628 5.004314 4.281961 5.083438 1.108183 5.126929 4.657581 6.291792 6.695903 8.193555 10.268485 6.014419 10.902765 11.155565 12.295076 12.518692 13.047176 2.561376 3.124716 4.200854 3.800117 2.524587 4.844208 6.069392 1.788903 0.000000 5.545339 2.376848 10.264815 2.766479 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12.050026 14.246024 14.289471 11.343216 9.952580 9.176331 11.416313 10.042096 14.357320 14.755091 9.553967 7.747152 6.659300 5.275276 2.838898 6.966838 2.448511 2.462226 1.415008 1.413580 0.000000 2.936919 5.703191 9.219783 2.136732 9.720663 7.455015 2.721389 1.103953 3.366357 2.672246 4.005099 5.069118 4.103010 5.046049 2.180667 3.934028 4.617710 6.473886 7.341970 8.785789 11.123551 7.241726 11.959226 11.831441 13.345904 13.232737 13.944669 0.000000 2.956211 4.578331 10.389496 2.110802 11.048384 8.827998 3.381256 1.104013 2.561516 3.958287 5.364796 6.184050 4.555916 5.791803 2.169139 3.139880 6.217153 7.638594 8.621284 10.045987 12.451327 8.593044 13.336571 13.099442 14.722692 14.510505 15.278414 1.769633 0.000000 5.731472 2.938253 8.789120 2.134469 9.833790 8.310651 2.702889 3.374294 1.103711 4.091963 5.080348 5.039681 2.644555 3.967497 3.975982 2.181282 6.500146 6.320730 7.481698 8.692232 11.138950 7.803743 12.181031 11.567958 13.491041 12.944863 13.852213 4.231092 3.581381 0.000000 4.592983 2.969252 10.192455 2.112553 11.080055 9.174977 3.375023 2.572215 1.104096 4.555709 5.825942 6.169732 3.946804 5.331162 3.171797 2.170448 7.053523 7.567127 8.668494 9.991972 12.439161 8.815402 13.413588 12.965555 14.765284 14.363269 15.215777 3.586159 2.301374 1.770396 0.000000 3.988899 6.762802 7.467091 2.720182 7.744671 5.421115 2.190364 2.574197 4.191923 1.094651 2.140481 3.432347 3.441031 3.876746 2.940724 4.948807 2.634419 4.728377 5.421213 6.898121 9.154166 5.214882 9.937916 9.941231 11.330264 11.333037 11.977976 2.052053 3.611132 4.654218 4.721423 0.000000 6.810857 3.963971 6.880976 2.743636 8.175642 7.214160 2.207263 4.214084 2.592786 3.448331 3.950067 3.459148 1.093064 2.147350 5.009727 2.931974 5.461014 4.585502 5.867237 6.934499 9.422492 6.475022 10.567633 9.724308 11.832416 11.091574 12.079563 4.661469 4.729339 2.075039 3.633080 4.370971 0.000000 8.311727 6.271846 4.484681 4.619167 5.984428 5.830789 3.436034 5.935422 4.941832 3.879618 3.444195 2.178154 2.149240 1.096535 6.564740 5.230384 4.764671 2.598280 3.889913 4.680547 7.133737 4.847791 8.359755 7.324063 9.559440 8.674559 9.708085 6.073969 6.693685 4.428967 5.974780 4.972760 2.446493 0.000000 2.432631 5.741244 10.351069 2.802517 10.643404 8.030297 3.740621 2.206324 3.261553 4.176925 5.435093 6.220161 4.835846 5.936859 1.100085 4.615650 6.260950 7.587466 8.343561 9.816472 12.052998 8.032508 12.784846 12.854882 14.181556 14.244788 14.871855 3.108559 2.519199 3.687798 2.774305 3.884784 5.082303 6.825871 0.000000 2.433119 6.681130 9.115287 2.802131 9.189698 6.415505 3.112523 2.209735 3.917955 2.930508 4.037511 5.051899 4.366651 5.157848 1.099203 5.193312 4.619364 6.350614 6.946105 8.456823 10.608613 6.493940 11.272097 11.495655 12.678582 12.876479 13.431835 2.561252 3.103961 4.300351 3.910637 2.453894 4.983225 6.166958 1.806832 0.000000 5.689935 2.432125 10.144561 2.805944 11.353295 9.879820 3.767193 3.232475 2.206976 4.842080 6.016300 6.324220 4.202756 5.476593 4.599166 1.100163 7.169141 7.677724 8.925823 10.138870 12.665283 9.326057 13.761860 13.030263 15.075856 14.416930 15.388922 3.639045 2.734967 3.109151 2.517915 5.015254 3.881302 6.059217 4.722135 5.314459 0.000000 6.640269 2.433028 8.661979 2.790899 10.074643 9.027964 3.121327 3.881160 2.208055 4.346995 5.228574 5.156081 2.947962 4.091179 5.180796 1.099352 6.556514 6.381189 7.710858 8.791784 11.324642 8.315490 12.499677 11.572248 13.766120 12.936792 13.976228 4.238752 3.868922 2.563377 3.104045 4.897901 2.430004 4.476724 5.320894 5.592298 1.806602 0.000000 6.319957 9.339925 5.784530 5.440796 5.279668 2.605336 4.386931 5.556562 6.801194 3.052754 2.187127 3.174957 4.946777 4.457040 5.468851 7.610458 1.104832 3.582542 3.439460 4.841141 6.650822 2.670434 7.199331 7.675268 8.591638 8.990122 9.408376 5.082098 6.632394 6.910198 7.433443 3.057624 6.030631 5.322234 6.274383 4.538625 7.865917 7.313525 0.000000 7.412485 9.343899 4.764781 5.832738 4.687092 3.264546 4.620611 6.149288 7.119630 3.388291 2.183766 2.770186 4.894552 4.139746 6.472895 7.605543 1.102858 2.848974 2.844387 4.038385 5.992076 2.744781 6.747909 6.805752 8.082417 8.128959 8.705219 5.548122 7.152123 7.244821 7.927116 3.640132 5.958251 4.858675 7.320015 5.709424 7.847406 7.082048 1.774223 0.000000 5.841347 8.735738 6.448981 4.929771 6.390988 4.279742 4.022339 4.868354 6.354246 2.626040 2.164648 3.440737 4.797874 4.546700 5.168026 6.892721 1.104055 4.149997 4.412042 5.745872 7.723669 4.091269 8.399984 8.579837 9.752188 9.905627 10.445458 4.115682 5.832646 6.709772 7.008136 2.350474 5.863633 5.507334 6.140024 4.496981 6.942391 6.571853 1.781662 1.785656 0.000000 9.365548 8.459904 2.282826 6.240452 3.870092 4.585583 4.863203 7.297992 6.923862 4.602630 3.484370 2.172468 4.007306 2.618786 7.823151 7.215616 4.150992 1.102570 2.063714 2.494907 4.976067 3.406503 6.252265 5.170558 7.430330 6.551362 7.567567 7.143365 8.196418 6.564705 7.944227 5.557638 4.643962 2.337629 8.295688 7.198928 7.877182 6.409487 4.660747 3.736709 5.062673 0.000000 10.875221 12.239474 3.228628 9.121467 1.025615 2.638893 7.776594 9.752536 10.138708 6.902374 5.547186 5.078192 7.453233 6.222829 9.720842 10.820079 5.065842 3.894982 2.519758 2.059678 2.079594 2.270228 2.529280 3.384093 3.935106 4.522895 4.755804 9.458194 10.826970 9.821906 10.966299 7.432648 8.310222 6.290854 10.277511 8.753706 11.379115 10.217661 4.745566 4.434659 6.030387 4.327637 0.000000 12.836908 14.504871 4.895892 11.360131 2.633096 4.394484 10.033667 11.930072 12.389393 9.115963 7.774649 7.361904 9.724401 8.488174 11.795696 13.100656 7.134535 6.154525 4.793247 4.020157 2.186793 4.430652 1.097836 3.453703 2.174696 3.913219 3.442009 11.611703 13.016834 12.050410 13.189355 9.565830 10.562479 8.491550 12.344336 10.782756 13.657021 12.499086 6.695807 6.467737 8.007737 6.473477 2.283759 0.000000 13.385909 12.788003 2.199099 10.659340 2.749189 6.105775 9.263248 11.623651 11.366654 8.771508 7.438074 6.407889 8.448066 7.051712 11.976377 11.655591 7.406040 4.959529 4.292427 2.783609 2.175921 5.222118 3.444758 1.091106 3.928692 2.187807 3.455604 11.373011 12.579002 10.924637 12.366666 9.566873 9.010945 6.579508 12.467692 11.187734 12.317643 10.799449 7.568176 6.568393 8.333163 4.469771 3.755566 4.350577 0.000000 15.329168 16.671932 6.423047 13.727926 4.593756 6.887932 12.373918 14.359773 14.699483 11.508802 10.140270 9.607046 11.946462 10.644093 14.268347 15.338302 9.523894 8.289149 7.001443 5.912844 3.444142 6.856874 2.168744 3.933076 1.095459 3.436867 2.182519 14.034632 15.437455 14.309844 15.537493 11.997556 12.717746 10.496556 14.801236 13.263293 15.925649 14.667751 9.151939 8.767723 10.372290 8.393434 4.614780 2.494648 5.024102 0.000000 15.801427 15.213655 4.707870 13.164449 4.661675 8.091816 11.767946 14.116603 13.859503 11.247215 9.893061 8.905757 10.942911 9.547637 14.427983 14.135507 9.736201 7.452619 6.674302 5.156359 3.432063 7.397828 3.911186 2.164982 3.434872 1.095812 2.177436 13.847857 15.080893 13.386599 14.856693 12.007481 11.472411 9.029638 14.914408 13.603914 14.804607 13.260609 9.814782 8.848787 10.632996 6.973661 5.494618 5.009022 2.508789 4.345955 0.000000 16.677150 17.002949 6.367230 14.531049 5.355509 8.417143 13.134961 15.339376 15.361008 12.435435 11.043784 10.258360 12.480879 11.101907 15.451030 15.809654 10.633029 8.823695 7.751584 6.355128 3.933998 8.054213 3.441419 3.452890 2.182998 2.183286 1.095102 15.034592 16.369821 14.910729 16.292127 13.069027 13.124057 10.735878 15.961192 14.522748 16.449238 15.016453 10.484160 9.771013 11.510719 8.608140 5.829985 4.346788 4.360700 2.519276 2.514160 0.000000 0.3085148 0.0477380 0.0420199 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= 292 292 292 292 292 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 22578 NPrTT= 113203 LenC2= 16146 LenP2D= 48771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.40D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 288 291 291 291 292 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1970.41252064346 -1970.54492656461 -0.132405921157 -1970.62600532820 -0.081078763591 -1969.99875461519 0.627250713018 -1970.78207296753 -0.783318352343 -1970.82933867033 -0.047265702800 -1970.83571597394 -0.006377303613 -1970.83651012222 -0.000794148281 -1970.83657225383 -0.000062131606 -1970.83659230366 -0.000020049833 -1970.83659861639 -0.000006312726 -1970.83660580138 -0.000007184987 -1970.83660106412 0.000004737258 -1970.83660669342 -0.000005629305 -1970.83660687651 -0.000000183085 -1970.83660687800 -0.000000001492 -1970.83660687817 -0.000000000172 -1970.83660687818 -0.000000000014 -1970.83660688 18 1.964049955752e+03 -9.512275400294e+03 3.136321079255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 939524096 MDV= 939303315 LenX= 939303315 LenY= 939195290 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. 6.01600345e-01 2.83083081e-01 6.08956195e-03 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 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018933721 -0.033795252 -0.001744834 0.020749422 0.032317856 -0.007373652 -0.010932306 0.031555437 0.060998910 0.012894297 -0.000681396 -0.005228145 -0.003180691 0.000670115 0.003168497 0.015617600 -0.057672309 -0.068372820 0.011458244 0.000964060 -0.002131747 -0.004915880 0.006749141 0.010230186 -0.008317632 -0.006044075 -0.004375062 0.000783693 0.002186414 -0.000207041 -0.000217426 -0.004383518 -0.001149601 -0.004030268 0.002131450 0.000843847 0.006042433 0.001256309 -0.001678066 -0.004460733 0.008909201 0.003535599 -0.018225278 0.023148315 -0.006403685 -0.014904296 -0.021461241 0.013110138 -0.006935234 -0.015024702 0.002716666 0.014239690 0.012332117 0.012581950 -0.016507862 -0.007127580 -0.004153195 0.003102677 -0.027734483 -0.056722854 0.020520205 -0.004412442 -0.006872437 -0.013560757 0.053694329 0.059888050 0.002228528 -0.000051525 -0.000044475 0.005431340 0.006467081 0.015165183 -0.005991430 -0.003664501 -0.009047308 -0.004882721 0.002822403 0.005775588 -0.011166534 0.001356156 0.001251139 0.004156286 0.003795689 -0.006498815 -0.005637364 -0.000172814 -0.003510068 0.005181247 -0.004219269 0.004607295 -0.003676194 0.000304900 0.005369584 -0.000036891 -0.003626708 0.000758973 0.001034382 0.003645697 -0.000069837 -0.001072084 0.001720589 -0.000003977 0.000270096 0.000086227 0.003546633 0.003850630 0.001515311 0.003118129 -0.001394945 -0.000028491 -0.003364863 0.001601678 -0.001660402 -0.004106865 -0.001028341 -0.001378198 -0.001526562 -0.001777780 0.001612021 0.000248379 0.003809742 -0.000926439 0.001633267 -0.005897841 -0.001320615 -0.006276441 0.003106259 -0.000140321 0.001567193 0.003942824 -0.002550206 -0.004881998 -0.001270221 -0.001746978 -0.004307890 -0.002149163 -0.001276810 -0.003081610 -0.001212141 0.001424647 0.002972462 -0.005572981 0.000434812 0.000046181 0.068372820 0.014956163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1970.86266041902 -1970.86269109072 -0.000030671693 -1970.86284251367 -0.000151422958 -1970.86283127982 0.000011233850 -1970.86284751214 -0.000016232318 -1970.86285012227 -0.000002610130 -1970.86285125468 -0.000001132405 -1970.86285128625 -0.000000031575 -1970.86285128771 -0.000000001464 -1970.86285128787 -0.000000000151 -1970.86285128797 -0.000000000101 -1970.86285128795 0.000000000018 -1970.86285129 12 1.962891197033e+03 -9.432014046212e+03 3.096690580371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 939524096 MDV= 939303315 LenX= 939303315 LenY= 939195290 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. (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 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-0.051365 -0.048360 -0.040928 -0.039795 -0.032111 -0.024371 -0.008696 0.048450 0.049412 0.052697 0.068742 0.072180 0.076692 0.085288 0.090900 0.092963 0.096129 0.096900 0.100016 0.103750 0.106071 0.121086 0.130329 0.131025 0.135235 0.139311 0.140923 0.142154 0.146615 0.152444 0.155760 0.157428 0.164692 0.170547 0.176590 0.180101 0.185806 0.187536 0.197337 0.203947 0.209465 0.218158 0.220721 0.224490 0.231802 0.236598 0.239453 0.245013 0.248426 0.252182 0.258151 0.262573 0.266905 0.276392 0.281088 0.285060 0.286591 0.290653 0.298476 0.304544 0.306425 0.309629 0.311880 0.318876 0.328395 0.331011 0.332689 0.334492 0.343240 0.350536 0.354353 0.356957 0.358167 0.359458 0.361652 0.370342 0.378204 0.380267 0.383421 0.389354 0.389674 0.390263 0.399496 0.402420 0.404709 0.406839 0.412699 0.420840 0.422467 0.427225 0.434210 0.445225 0.448446 0.453824 0.460267 0.468905 0.474015 0.478475 0.481845 0.494628 0.506383 0.508384 0.521805 0.526716 0.539699 0.562344 0.563031 0.574576 0.578201 0.592548 0.595247 0.606605 0.615075 0.616410 0.623152 0.624840 0.634301 0.648315 0.651006 0.655185 0.664848 0.674753 0.694319 0.697214 0.702111 0.706830 0.711771 0.723329 0.738452 0.750283 0.772600 0.800455 0.806612 0.812478 0.832619 0.854663 0.862860 0.866924 0.878057 0.879446 0.896663 0.904215 0.912927 0.913863 0.929716 0.940298 0.944842 0.953314 0.958799 0.978059 0.988476 0.993066 1.006889 1.020272 1.030564 1.039944 1.057839 1.069711 1.075397 1.077213 1.095968 1.101278 1.110296 1.114568 1.122582 1.132712 1.144959 1.158675 1.167534 1.181648 1.197806 1.199794 1.212268 1.264475 1.285029 1.301820 1.320828 1.351829 1.375559 1.404123 1.420027 1.441828 1.459849 1.492338 1.528810 1.723959 5.887224 5.888572 5.889897 5.893018 5.906893 5.908169 8.644573 8.658239 22.265640 22.316265 22.452479 22.459781 22.469454 22.536844 22.550819 22.556431 22.559310 22.568428 22.587519 22.596130 22.613177 22.630271 22.652361 22.673999 22.677044 22.731971 22.744939 22.768605 22.783964 31.491158 31.502513 31.519332 41.556610 217.518455 217.534023 137.017141 137.017140 29.117357 22.047000 22.044285 22.047832 15.956795 15.956613 15.957644 15.957652 15.957928 15.957987 15.946737 15.957081 15.954056 15.955453 15.953473 15.953953 15.953992 15.953713 15.952873 15.954703 15.956114 15.955772 15.956189 15.954534 15.954954 21.398432 21.398427 20.479821 20.479817 20.497516 20.497889 20.497500 20.497888 2.431398 1.797293 2.117561 2.193351 1.561418 2.209259 2.358102 1.576551 1.689053 1.684034 1.865453 1.893917 1.711811 1.619673 1.934020 1.563571 1.717919 1.655571 1.655459 1.616461 1.381672 1.487189 1.505409 1.595022 1.173628 1.409038 1.348659 1.303916 1.272552 1.175331 1.154297 1.347957 1.469153 1.323279 1.259317 1.389282 1.280457 1.337245 1.235555 1.277983 1.329771 1.316539 1.627095 1.409382 1.655865 1.436674 1.287093 1.919435 1.420604 1.259024 1.159990 1.373815 1.348197 1.461086 1.532967 1.771239 1.561432 1.397923 1.389413 1.657385 2.322393 2.101014 2.294850 2.294699 1.565498 1.209141 1.138890 2.363080 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2.353318 2.522110 2.513851 2.160729 2.341308 2.583861 3.169854 3.262287 1.870168 2.932127 2.051919 1.944929 2.028309 2.623115 2.334911 3.084698 2.909569 2.263773 3.011245 3.117426 2.418883 2.279109 2.859172 2.475035 2.675437 2.564143 2.689818 3.652217 2.863978 2.839597 3.046866 2.689868 2.818893 3.027202 2.963294 2.887224 2.899606 3.003009 2.958905 2.967277 2.997760 2.962628 2.816585 3.043821 2.976451 2.880445 2.832375 2.939270 2.995799 2.792991 2.877592 2.743250 2.878087 2.791764 2.804187 2.926380 2.889433 2.909118 2.933541 2.784279 2.813783 2.794151 2.780037 2.753490 2.662581 2.735906 2.840735 2.741396 2.774315 2.762434 2.853589 3.893548 3.036967 3.613740 2.868963 3.060448 3.091304 4.116403 5.070794 16.531079 16.521104 16.521231 16.527677 16.558681 16.561618 34.762315 34.769487 57.412785 57.410495 57.410508 57.409216 57.407535 57.407579 57.406852 57.402017 57.387218 57.403705 57.403525 57.385965 57.401093 57.391772 57.396244 57.396054 57.397055 57.400696 57.396426 57.381601 57.384028 80.059133 80.071543 80.069982 105.844224 561.713064 561.730117 1.962891197033D+03 PT10392.100S 2018-01-24T16:24:36.000+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 41 42 43 44 45 46 47 48 Cl Cl O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.001114 -0.003261 -0.229301 -0.186295 -0.502458 -0.001020 0.495815 -0.390754 -0.383946 -0.544596 0.328276 0.234999 -0.399758 -0.400356 -0.624075 -0.624647 -0.856096 -0.352815 0.163795 0.131703 0.493587 -0.298854 -0.465846 -0.336680 -0.197560 -0.229099 -0.255952 0.245064 0.250939 0.245734 0.251124 0.242443 0.238148 0.246546 0.271040 0.298519 0.271397 0.292511 0.261703 0.241474 0.232553 0.274693 0.332951 0.234376 0.310304 0.230291 0.231301 0.233200 0.00000 -14.02594 -10.02022 -9.98052 -9.97764 -9.97652 -9.97390 -9.97373 -9.96167 -9.95889 -9.95594 -9.94323 -9.94274 -9.93378 -9.92972 -9.92518 -9.92192 -9.91282 -9.91114 -9.90751 -9.90560 -9.90174 -9.89933 -9.18425 -9.18342 -7.01004 -7.00921 -6.99642 -6.99615 -6.99559 -6.99531 -0.96062 -0.90892 -0.87327 -0.84805 -0.80529 -0.79494 -0.78567 -0.77539 -0.75542 -0.72422 -0.71628 -0.70801 -0.68427 -0.67875 -0.66092 -0.64218 -0.61526 -0.60150 -0.59076 -0.57429 -0.56401 -0.55970 -0.53879 -0.52408 -0.50687 -0.50384 -0.48713 -0.48069 -0.45176 -0.44866 -0.44737 -0.43690 -0.43270 -0.42609 -0.40886 -0.40051 -0.39828 -0.39544 -0.39148 -0.38947 -0.38667 -0.38089 -0.37901 -0.37672 -0.37143 -0.36552 -0.36146 -0.35825 -0.35197 -0.34811 -0.34376 -0.33205 -0.32268 -0.32185 -0.31802 -0.31559 -0.30940 -0.30572 -0.29391 -0.27691 -0.27377 -0.27209 -0.27002 -0.26916 -0.24670 -0.24059 -0.22875 -0.21847 -0.20358 -0.19445 -0.11129 -0.06084 -0.05137 -0.04836 -0.04093 -0.03979 -0.03211 -0.02437 -0.00870 0.04845 0.04941 0.05270 0.06874 0.07218 0.07669 0.08529 0.09090 0.09296 0.09613 0.09690 0.10002 0.10375 0.10607 0.12109 0.13033 0.13103 0.13523 0.13931 0.14092 0.14215 0.14661 0.15244 0.15576 0.15743 0.16469 0.17055 0.17659 0.18010 0.18581 0.18754 0.19734 0.20395 0.20947 0.21816 0.22072 0.22449 0.23180 0.23660 0.23945 0.24501 0.24843 0.25218 0.25815 0.26257 0.26691 0.27639 0.28109 0.28506 0.28659 0.29065 0.29848 0.30454 0.30643 0.30963 0.31188 0.31888 0.32840 0.33101 0.33269 0.33449 0.34324 0.35054 0.35435 0.35696 0.35817 0.35946 0.36165 0.37034 0.37820 0.38027 0.38342 0.38935 0.38967 0.39026 0.39950 0.40242 0.40471 0.40684 0.41270 0.42084 0.42247 0.42722 0.43421 0.44522 0.44845 0.45382 0.46027 0.46891 0.47401 0.47848 0.48184 0.49463 0.50638 0.50838 0.52180 0.52672 0.53970 0.56234 0.56303 0.57458 0.57820 0.59255 0.59525 0.60661 0.61507 0.61641 0.62315 0.62484 0.63430 0.64831 0.65101 0.65518 0.66485 0.67475 0.69432 0.69721 0.70211 0.70683 0.71177 0.72333 0.73845 0.75028 0.77260 0.80046 0.80661 0.81248 0.83262 0.85466 0.86286 0.86692 0.87806 0.87945 0.89666 0.90421 0.91293 0.91386 0.92972 0.94030 0.94484 0.95331 0.95880 0.97806 0.98848 0.99307 1.00689 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0.77439 0.91182 0.75157 0.91878 0.24724 0.12474 0.13312 1.17448 0.81408 0.73568 0.77189 0.89924 0.76320 0.91916 0.23912 0.13489 0.13382 1.17417 0.81425 0.72034 0.76191 0.93211 0.87397 0.93521 0.21798 0.17268 0.23617 1.17444 0.81378 0.75669 0.63177 0.92265 0.89836 0.75968 -0.02964 0.17849 0.19535 1.17427 0.81394 0.74284 0.45732 0.91740 0.85686 0.86126 -0.04267 0.01639 0.11032 1.17450 0.81395 0.78440 0.24710 0.88417 0.82010 0.78934 0.11862 0.09944 0.13481 1.17440 0.81411 0.76690 0.30281 0.80688 0.90229 0.85997 -0.11411 -0.06071 0.06020 1.17459 0.81347 0.78296 0.38703 0.78125 0.88687 0.86015 0.24921 0.17414 0.18033 1.17434 0.81411 0.74762 0.55615 0.92046 0.87218 0.83360 0.11360 0.19782 0.22355 1.17436 0.81409 0.75283 0.54948 0.93665 0.86650 0.82052 0.04957 0.17483 0.20703 1.17442 0.81416 0.75702 0.51405 0.91795 0.86880 0.81665 0.02328 0.12624 0.18389 1.17442 0.81411 0.75598 0.53385 0.91673 0.87115 0.81375 -0.01733 0.15748 0.19457 1.17441 0.81418 0.75434 0.52972 0.93769 0.85572 0.81290 0.14759 0.07402 0.15328 0.51254 0.23579 0.51325 0.23444 0.51226 0.23318 0.51315 0.23363 0.51749 0.24292 0.51709 0.24235 0.51518 0.24162 0.51030 0.21928 0.51060 0.19087 0.51042 0.21929 0.51081 0.19598 0.50441 0.22472 0.50887 0.25113 0.51109 0.25907 0.50438 0.22896 0.49107 0.17378 0.51499 0.25608 0.50603 0.18572 0.51579 0.25639 0.51565 0.25749 0.51559 0.25491 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl Cl O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.046545 -0.046768 -0.270983 -0.168669 -0.481318 -0.047492 0.460237 -0.389625 -0.389546 -0.539037 0.324565 0.332190 -0.398312 -0.417172 -0.585666 -0.585566 -0.838771 -0.301564 0.092071 0.133579 0.487263 -0.290004 -0.453436 -0.345848 -0.196446 -0.214713 -0.253858 0.251666 0.252317 0.254559 0.253212 0.239594 0.240564 0.243196 0.270424 0.298527 0.270286 0.293204 0.270865 0.239997 0.229838 0.266660 0.335146 0.228933 0.308255 0.227819 0.226864 0.229507 0.00000 1.09129896e+00 -6.21171990e-03 2.16934027e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7738 -0.0158 0.5514 2.8281 -159.5569 -186.6475 -180.0299 3.8415 4.5543 -7.3815 15.8545 -11.2360 -4.6185 3.8415 4.5543 -7.3815 -552.7398 -6.0361 2.1318 -198.3619 -37.9771 -17.7721 -91.7623 3.9187 15.8862 -55.7391 -26294.3290 -3585.6318 -964.9145 -386.1964 154.9418 -338.1597 -686.8053 -0.4667 -614.7873 -5801.5886 -4785.0759 -776.7202 -275.8853 -1.0078 -69.2731 0 -1970.8628513 4.805E-9 7.576E-5 11.7874361,-8.3537121,-3.433724,2.8560875,3.3859822,-5.4879602 C01 [X(C21H21Cl2N3O1)] 1.091299 -0.0062117 0.216934 @ 0.000057798 -0.000088463 0.000020041 0.000049762 0.000083028 -0.000045387 -0.000059298 0.000004761 0.000008786 0.000052363 -0.000028886 0.000003701 0.000151289 -0.000053360 0.000053433 -0.000037029 0.000387200 0.000333197 -0.000118476 0.000003390 0.000026708 0.000015575 -0.000052334 -0.000053162 0.000010310 0.000086282 0.000010477 0.000119972 -0.000049219 0.000012414 -0.000120602 0.000010991 0.000024246 0.000004361 0.000001739 -0.000000316 0.000091575 0.000027892 0.000008001 0.000014120 -0.000027289 -0.000028036 -0.000095315 0.000185781 -0.000009236 -0.000108450 -0.000174251 0.000062315 0.000077602 0.000024803 -0.000028117 -0.000082935 0.000026384 -0.000011703 -0.000052106 0.000011305 0.000049836 0.000072875 0.000004765 -0.000032337 -0.000128096 0.000023105 -0.000009311 0.000085382 -0.000378782 -0.000338552 0.000065644 -0.000049937 -0.000011717 0.000006014 0.000020933 0.000002106 -0.000030563 0.000037452 0.000002708 0.000031449 0.000035501 0.000026625 -0.000001527 -0.000044431 -0.000020193 -0.000025811 -0.000015876 0.000028137 -0.000022814 0.000015495 0.000018321 -0.000031434 0.000008230 -0.000022727 -0.000014740 -0.000022394 -0.000000326 0.000012866 0.000016040 -0.000017781 0.000005000 -0.000001050 -0.000025687 0.000006356 0.000002699 0.000001293 0.000016795 -0.000034864 -0.000013730 0.000015606 -0.000031320 -0.000004540 0.000018560 0.000019207 0.000000366 0.000041247 0.000031510 0.000010162 -0.000027004 -0.000001427 -0.000000523 -0.000010983 -0.000012815 0.000019606 -0.000009006 0.000005429 -0.000002588 0.000006851 -0.000018175 -0.000024967 -0.000049260 0.000008891 -0.000025128 -0.000009713 0.000014604 0.000003115 0.000022832 -0.000006700 0.000003746 -0.000010142 -0.000001159 0.000006992 -0.000004999 -0.000003117 -0.000008316 -0.000001901 -0.000001570 -0.000001954 381.1501999999997 AuxInfo=1/0/N:17,27,25,26,23,24,14,13,15,16,8,9,10,18,22,11,12,19,21,7,20,1,2,6,5,4,3/E:(3,4)(5,6)(9,10)(11,12)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,24.1,27.1/rA:48ClClO1NNN1C3CCC3C3C3C3C3CCCC3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s10;s11;s7;s12s13;s1s8;s2s9;s11;s12;s18;s3s5s19;s5;s6s19;s21;s21;s23;s24;s25s26;s8;s8;s9;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s5;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000244364 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H21Cl2N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 381.1501999999997 0 1 AuxInfo=1/0/N:17,27,25,26,23,24,14,13,15,16,8,9,10,18,22,11,12,19,21,7,20,1,2,6,5,4,3/E:(3,4)(5,6)(9,10)(11,12)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,24.1,27.1/rA:48ClClO1NNN1C3CCC3C3C3C3C3CCCC3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s10;s11;s7;s12s13;s1s8;s2s9;s11;s12;s18;s3s5s19;s5;s6s19;s21;s21;s23;s24;s25s26;s8;s8;s9;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s5;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28530.inp" -scrdir="/scratch/" chk=000244364-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 000244364 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000406 0.000083 0.111215 0.024677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.035297e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2401.5693740890 328 756 328 105 105 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.1501999999997 AuxInfo=1/0/N:17,27,25,26,23,24,14,13,15,16,8,9,10,18,22,11,12,19,21,7,20,1,2,6,5,4,3/E:(3,4)(5,6)(9,10)(11,12)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,24.1,27.1/rA:48ClClO1NNN1C3CCC3C3C3C3C3CCCC3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s10;s11;s7;s12s13;s1s8;s2s9;s11;s12;s18;s3s5s19;s5;s6s19;s21;s21;s23;s24;s25s26;s8;s8;s9;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s5;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.364286 0.000000 11.305480 10.691322 0.000000 4.148036 4.149606 8.466204 0.000000 11.354139 12.111183 2.352637 9.255464 0.000000 8.456781 10.948388 4.796748 7.342305 3.445767 0.000000 4.955263 4.956775 7.071194 1.405547 7.872630 6.151820 0.000000 2.797412 5.001488 9.446782 1.475703 10.002670 7.725421 2.516171 0.000000 5.007035 2.801315 9.188961 1.475935 10.189389 8.504832 2.513139 2.515716 0.000000 4.810018 6.320457 6.623877 2.472188 7.110353 5.111082 1.428178 2.926428 3.829774 0.000000 6.024823 7.340521 5.329987 3.777734 5.729670 3.975550 2.497443 4.335908 5.010222 1.410487 0.000000 7.193745 7.245588 4.230830 4.298610 5.043781 4.089676 2.893420 5.220881 5.227339 2.457177 1.440502 0.000000 6.330067 4.800064 6.270561 2.473291 7.387676 6.238739 1.431783 3.833344 2.919538 2.441006 2.857840 2.486598 0.000000 7.281099 6.042932 4.875024 3.740315 6.071836 5.350410 2.449146 4.964977 4.315505 2.783258 2.452763 1.432329 1.396538 0.000000 1.887026 6.021038 9.854401 2.487805 10.102223 7.450347 3.278229 1.540774 3.397254 3.427609 4.716396 5.679964 4.569006 5.580989 0.000000 5.993018 1.887266 9.492615 2.485568 10.758541 9.411592 3.290286 3.374371 1.540727 4.562998 5.649020 5.755720 3.438734 4.745150 4.608676 0.000000 6.339811 8.715916 5.497726 4.973142 5.411833 3.357049 3.851142 5.183256 6.326015 2.505562 1.518427 2.603413 4.369590 3.873578 5.403935 6.948709 0.000000 8.530003 8.462956 2.800026 5.746285 3.696449 3.631737 4.342018 6.668091 6.607688 3.843614 2.597712 1.456494 3.756359 2.439970 7.060465 7.073453 3.163479 0.000000 9.130002 9.771513 2.432334 6.812963 2.451085 2.628667 5.425732 7.590735 7.771333 4.700850 3.339005 2.606021 5.002818 3.743155 7.788160 8.350660 3.353178 1.386244 0.000000 10.647625 10.842898 1.270164 8.187309 1.390088 3.572475 6.786591 9.039376 9.050904 6.151444 4.789539 3.903603 6.186385 4.829450 9.287026 9.524145 4.743123 2.473547 1.520292 0.000000 12.772126 13.349639 2.993057 10.637295 1.423346 4.710141 9.247184 11.412681 11.530337 8.514627 7.128758 6.390219 8.689497 7.340246 11.523629 12.052257 6.781299 4.991650 3.834136 2.534484 0.000000 8.630338 10.313087 3.690667 6.944809 2.772616 1.201198 5.644291 7.509063 8.037396 4.707527 3.415337 3.204487 5.524453 4.472513 7.452811 8.810529 3.041673 2.498939 1.429219 2.528780 4.168595 0.000000 13.383120 14.516381 4.391256 11.595925 2.425784 5.013861 10.231076 12.268792 12.556684 9.398141 8.022446 7.444033 9.787598 8.482319 12.246708 13.172720 7.498783 6.120467 4.838660 3.762407 1.422204 4.799199 0.000000 13.686233 13.575841 2.915173 11.216179 2.503305 5.944313 9.814595 12.103977 11.999947 9.213841 7.843035 6.930589 9.096067 7.705781 12.348012 12.383900 7.649125 5.476567 4.569185 3.071150 1.421230 5.233444 2.459291 0.000000 14.790253 15.775627 5.389446 12.961849 3.727140 6.405683 11.588228 13.659949 13.892634 10.779389 9.396465 8.770889 11.090007 9.759180 13.652014 14.472416 8.871982 7.407598 6.174457 4.977520 2.454981 6.205086 1.408512 2.837639 0.000000 15.063578 14.922163 4.278146 12.626190 3.771538 7.149798 11.225050 13.513688 13.395927 10.620076 9.244205 8.341877 10.489281 9.096945 13.742712 13.764433 8.997453 6.887410 5.964565 4.477484 2.443308 6.541787 2.815383 1.411592 2.440152 0.000000 15.588402 15.973356 5.352643 13.445089 4.260537 7.360968 12.050026 14.246024 14.289471 11.343217 9.952581 9.176332 11.416313 10.042097 14.357321 14.755092 9.553967 7.747152 6.659301 5.275276 2.838899 6.966839 2.448511 2.462226 1.415008 1.413580 0.000000 2.936919 5.703191 9.219784 2.136732 9.720663 7.455016 2.721390 1.103953 3.366358 2.672245 4.005099 5.069118 4.103011 5.046049 2.180667 3.934028 4.617710 6.473887 7.341970 8.785790 11.123551 7.241726 11.959226 11.831441 13.345904 13.232737 13.944669 0.000000 2.956212 4.578331 10.389496 2.110802 11.048383 8.827998 3.381255 1.104013 2.561515 3.958286 5.364796 6.184050 4.555917 5.791803 2.169140 3.139880 6.217153 7.638593 8.621283 10.045987 12.451326 8.593044 13.336570 13.099442 14.722692 14.510505 15.278414 1.769633 0.000000 5.731472 2.938254 8.789121 2.134470 9.833789 8.310652 2.702889 3.374294 1.103711 4.091963 5.080349 5.039681 2.644556 3.967498 3.975982 2.181282 6.500146 6.320730 7.481698 8.692233 11.138950 7.803743 12.181030 11.567958 13.491041 12.944864 13.852214 4.231092 3.581381 0.000000 4.592983 2.969252 10.192456 2.112553 11.080055 9.174978 3.375023 2.572215 1.104095 4.555709 5.825942 6.169731 3.946805 5.331162 3.171797 2.170449 7.053523 7.567127 8.668494 9.991972 12.439160 8.815401 13.413588 12.965555 14.765283 14.363270 15.215777 3.586160 2.301375 1.770395 0.000000 3.988899 6.762802 7.467092 2.720181 7.744671 5.421115 2.190364 2.574196 4.191923 1.094650 2.140481 3.432347 3.441032 3.876746 2.940724 4.948807 2.634420 4.728377 5.421213 6.898122 9.154166 5.214882 9.937916 9.941231 11.330264 11.333038 11.977977 2.052053 3.611132 4.654218 4.721423 0.000000 6.810857 3.963971 6.880976 2.743636 8.175641 7.214160 2.207263 4.214084 2.592787 3.448332 3.950068 3.459148 1.093063 2.147350 5.009728 2.931975 5.461014 4.585501 5.867236 6.934499 9.422491 6.475021 10.567632 9.724307 11.832415 11.091575 12.079563 4.661469 4.729339 2.075040 3.633081 4.370971 0.000000 8.311727 6.271846 4.484681 4.619168 5.984427 5.830789 3.436034 5.935422 4.941833 3.879619 3.444195 2.178153 2.149240 1.096535 6.564740 5.230384 4.764671 2.598279 3.889912 4.680547 7.133736 4.847790 8.359754 7.324062 9.559439 8.674559 9.708085 6.073969 6.693685 4.428968 5.974781 4.972761 2.446493 0.000000 2.432631 5.741244 10.351069 2.802516 10.643404 8.030297 3.740620 2.206324 3.261553 4.176924 5.435093 6.220160 4.835846 5.936858 1.100084 4.615649 6.260950 7.587466 8.343561 9.816472 12.052997 8.032508 12.784846 12.854882 14.181555 14.244788 14.871855 3.108558 2.519199 3.687797 2.774305 3.884783 5.082303 6.825871 0.000000 2.433119 6.681130 9.115287 2.802131 9.189697 6.415505 3.112523 2.209735 3.917955 2.930507 4.037511 5.051899 4.366652 5.157849 1.099203 5.193312 4.619364 6.350614 6.946105 8.456823 10.608612 6.493940 11.272096 11.495655 12.678581 12.876480 13.431836 2.561252 3.103962 4.300351 3.910637 2.453893 4.983226 6.166958 1.806833 0.000000 5.689934 2.432126 10.144562 2.805944 11.353295 9.879820 3.767193 3.232474 2.206977 4.842080 6.016300 6.324219 4.202756 5.476592 4.599166 1.100163 7.169141 7.677724 8.925822 10.138870 12.665283 9.326057 13.761860 13.030263 15.075856 14.416931 15.388922 3.639045 2.734967 3.109152 2.517915 5.015254 3.881302 6.059218 4.722135 5.314459 0.000000 6.640269 2.433028 8.661979 2.790900 10.074642 9.027965 3.121327 3.881160 2.208056 4.346996 5.228574 5.156081 2.947963 4.091179 5.180797 1.099351 6.556514 6.381189 7.710858 8.791784 11.324642 8.315490 12.499677 11.572249 13.766120 12.936792 13.976228 4.238753 3.868922 2.563377 3.104045 4.897901 2.430004 4.476725 5.320894 5.592299 1.806602 0.000000 6.319957 9.339926 5.784530 5.440797 5.279668 2.605337 4.386931 5.556562 6.801194 3.052754 2.187127 3.174958 4.946778 4.457040 5.468851 7.610458 1.104832 3.582543 3.439460 4.841142 6.650822 2.670434 7.199331 7.675268 8.591638 8.990122 9.408376 5.082098 6.632394 6.910199 7.433443 3.057625 6.030631 5.322234 6.274382 4.538624 7.865917 7.313526 0.000000 7.412485 9.343899 4.764782 5.832738 4.687092 3.264546 4.620612 6.149288 7.119630 3.388291 2.183766 2.770187 4.894552 4.139746 6.472895 7.605543 1.102858 2.848975 2.844387 4.038386 5.992076 2.744782 6.747909 6.805752 8.082417 8.128960 8.705220 5.548121 7.152123 7.244821 7.927116 3.640133 5.958251 4.858675 7.320014 5.709423 7.847406 7.082048 1.774223 0.000000 5.841347 8.735738 6.448981 4.929772 6.390987 4.279743 4.022340 4.868354 6.354246 2.626040 2.164648 3.440738 4.797875 4.546701 5.168026 6.892721 1.104055 4.149997 4.412042 5.745872 7.723669 4.091269 8.399984 8.579837 9.752188 9.905627 10.445458 4.115682 5.832646 6.709772 7.008136 2.350475 5.863633 5.507334 6.140023 4.496981 6.942390 6.571853 1.781662 1.785656 0.000000 9.365548 8.459903 2.282826 6.240452 3.870092 4.585584 4.863203 7.297992 6.923862 4.602630 3.484370 2.172469 4.007306 2.618786 7.823151 7.215615 4.150992 1.102570 2.063714 2.494908 4.976066 3.406503 6.252264 5.170558 7.430330 6.551362 7.567568 7.143366 8.196418 6.564705 7.944226 5.557638 4.643961 2.337628 8.295687 7.198928 7.877182 6.409487 4.660748 3.736710 5.062673 0.000000 10.875221 12.239474 3.228628 9.121466 1.025615 2.638892 7.776594 9.752535 10.138707 6.902374 5.547186 5.078192 7.453232 6.222829 9.720842 10.820079 5.065841 3.894982 2.519758 2.059677 2.079594 2.270228 2.529280 3.384093 3.935106 4.522895 4.755805 9.458194 10.826969 9.821906 10.966298 7.432648 8.310221 6.290853 10.277510 8.753706 11.379115 10.217661 4.745566 4.434659 6.030387 4.327637 0.000000 12.836908 14.504871 4.895892 11.360131 2.633097 4.394483 10.033667 11.930071 12.389393 9.115963 7.774649 7.361904 9.724401 8.488174 11.795696 13.100656 7.134534 6.154525 4.793248 4.020157 2.186793 4.430652 1.097837 3.453703 2.174696 3.913219 3.442009 11.611703 13.016834 12.050410 13.189355 9.565831 10.562479 8.491550 12.344336 10.782756 13.657021 12.499087 6.695807 6.467737 8.007737 6.473477 2.283760 0.000000 13.385909 12.788004 2.199098 10.659341 2.749189 6.105775 9.263249 11.623651 11.366655 8.771509 7.438074 6.407890 8.448066 7.051713 11.976377 11.655591 7.406040 4.959529 4.292428 2.783609 2.175921 5.222118 3.444757 1.091106 3.928691 2.187807 3.455603 11.373012 12.579002 10.924638 12.366666 9.566873 9.010945 6.579508 12.467692 11.187734 12.317644 10.799449 7.568176 6.568393 8.333163 4.469772 3.755566 4.350576 0.000000 15.329168 16.671933 6.423047 13.727926 4.593757 6.887932 12.373918 14.359773 14.699484 11.508803 10.140271 9.607047 11.946462 10.644094 14.268348 15.338302 9.523894 8.289149 7.001444 5.912844 3.444143 6.856875 2.168745 3.933076 1.095459 3.436866 2.182519 14.034632 15.437455 14.309844 15.537493 11.997557 12.717746 10.496556 14.801236 13.263293 15.925649 14.667752 9.151940 8.767724 10.372291 8.393434 4.614781 2.494648 5.024102 0.000000 15.801428 15.213655 4.707870 13.164450 4.661676 8.091816 11.767947 14.116603 13.859504 11.247216 9.893062 8.905758 10.942911 9.547637 14.427984 14.135507 9.736201 7.452620 6.674303 5.156359 3.432064 7.397828 3.911187 2.164982 3.434872 1.095813 2.177436 13.847858 15.080894 13.386600 14.856693 12.007482 11.472411 9.029638 14.914408 13.603914 14.804607 13.260610 9.814783 8.848788 10.632997 6.973661 5.494618 5.009023 2.508789 4.345955 0.000000 16.677150 17.002949 6.367229 14.531049 5.355510 8.417142 13.134961 15.339376 15.361007 12.435436 11.043784 10.258360 12.480878 11.101907 15.451030 15.809654 10.633029 8.823695 7.751585 6.355128 3.933998 8.054213 3.441419 3.452889 2.182998 2.183286 1.095102 15.034592 16.369820 14.910730 16.292127 13.069027 13.124057 10.735877 15.961191 14.522748 16.449238 15.016453 10.484160 9.771014 11.510719 8.608140 5.829985 4.346788 4.360700 2.519275 2.514160 0.000000 C21H21Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.1501999999997 AuxInfo=1/0/N:17,27,25,26,23,24,14,13,15,16,8,9,10,18,22,11,12,19,21,7,20,1,2,6,5,4,3/E:(3,4)(5,6)(9,10)(11,12)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,24.1,27.1/rA:48ClClO1NNN1C3CCC3C3C3C3C3CCCC3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s10;s11;s7;s12s13;s1s8;s2s9;s11;s12;s18;s3s5s19;s5;s6s19;s21;s21;s23;s24;s25s26;s8;s8;s9;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s5;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3085148 0.0477380 0.0420199 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= 22578 NPrTT= 113203 LenC2= 16146 LenP2D= 48771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.40D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 291 291 291 291 291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1970.45834358832 -1970.34483065819 0.113512930126 -1970.66126772457 -0.316437066374 -1970.75137815855 -0.090110433983 -1970.85631063225 -0.104932473703 -1970.86084732298 -0.004536690725 -1970.86211374016 -0.001266417186 -1970.86270940546 -0.000595665291 -1970.86280439797 -0.000094992520 -1970.86281198261 -0.000007584636 -1970.86282265905 -0.000010676444 -1970.86282852766 -0.000005868601 -1970.86282242433 0.000006103322 -1970.86282997342 -0.000007549082 -1970.86283024744 -0.000000274023 -1970.86283025210 -0.000000004663 -1970.86283025246 -0.000000000357 -1970.86283025251 -0.000000000052 -1970.86283025250 0.000000000009 -1970.86283025 19 1.962891388684e+03 -9.432014472558e+03 3.096690879532e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345874 IEndB= 345874 NGot= 939524096 MDV= 939302775 LenX= 939302775 LenY= 939194750 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523284 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= 600000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 2.10D+03 4.06D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 4.14D+02 4.74D+00. 144 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 1.87D+00 1.05D-01. 144 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 1.80D-03 4.12D-03. 108 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 3.51D-07 4.60D-05. 15 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 3.14D-11 5.43D-07. 2 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 5.20D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 701 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 350.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 623.865 16.032 285.539 -5.456 -0.786 141.793 1028.808 65.251 612.520 -15.141 -19.629 241.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6913.500S 2018-01-24T16:53:43.000+01:00 -100.70567 -100.70483 -18.74610 -14.06401 -14.05143 -14.02593 -10.02022 -9.98052 -9.97764 -9.97652 -9.97390 -9.97373 -9.96167 -9.95888 -9.95594 -9.94322 -9.94273 -9.93377 -9.92971 -9.92517 -9.92192 -9.91282 -9.91114 -9.90751 -9.90559 -9.90173 -9.89933 -9.18426 -9.18342 -7.01004 -7.00921 -6.99642 -6.99615 -6.99559 -6.99531 -0.96061 -0.90892 -0.87327 -0.84804 -0.80529 -0.79495 -0.78567 -0.77539 -0.75541 -0.72422 -0.71628 -0.70801 -0.68427 -0.67874 -0.66092 -0.64218 -0.61526 -0.60150 -0.59076 -0.57429 -0.56401 -0.55970 -0.53879 -0.52408 -0.50687 -0.50383 -0.48713 -0.48068 -0.45175 -0.44866 -0.44737 -0.43690 -0.43269 -0.42609 -0.40886 -0.40050 -0.39828 -0.39545 -0.39147 -0.38947 -0.38667 -0.38089 -0.37901 -0.37672 -0.37143 -0.36552 -0.36146 -0.35825 -0.35197 -0.34810 -0.34375 -0.33205 -0.32268 -0.32185 -0.31801 -0.31559 -0.30940 -0.30572 -0.29390 -0.27691 -0.27378 -0.27209 -0.27002 -0.26916 -0.24669 -0.24059 -0.22875 -0.21846 -0.20357 -0.19444 -0.11128 -0.06083 -0.05137 -0.04836 -0.04093 -0.03979 -0.03212 -0.02437 -0.00870 0.04844 0.04941 0.05270 0.06873 0.07217 0.07666 0.08529 0.09091 0.09297 0.09614 0.09690 0.10002 0.10375 0.10607 0.12109 0.13034 0.13103 0.13524 0.13932 0.14093 0.14215 0.14662 0.15245 0.15577 0.15743 0.16469 0.17055 0.17661 0.18010 0.18582 0.18754 0.19734 0.20395 0.20947 0.21817 0.22070 0.22450 0.23181 0.23661 0.23945 0.24502 0.24843 0.25218 0.25817 0.26259 0.26692 0.27640 0.28113 0.28506 0.28660 0.29066 0.29848 0.30456 0.30647 0.30969 0.31190 0.31888 0.32841 0.33099 0.33271 0.33449 0.34325 0.35055 0.35436 0.35696 0.35816 0.35945 0.36165 0.37036 0.37821 0.38028 0.38345 0.38935 0.38970 0.39026 0.39952 0.40242 0.40476 0.40686 0.41269 0.42085 0.42248 0.42724 0.43421 0.44522 0.44842 0.45381 0.46029 0.46889 0.47403 0.47845 0.48183 0.49466 0.50639 0.50842 0.52181 0.52672 0.53970 0.56234 0.56303 0.57456 0.57819 0.59253 0.59525 0.60661 0.61506 0.61641 0.62315 0.62483 0.63429 0.64831 0.65101 0.65514 0.66484 0.67477 0.69432 0.69721 0.70210 0.70683 0.71176 0.72335 0.73845 0.75028 0.77260 0.80045 0.80661 0.81247 0.83264 0.85466 0.86285 0.86693 0.87802 0.87944 0.89665 0.90421 0.91292 0.91388 0.92972 0.94030 0.94488 0.95332 0.95881 0.97807 0.98849 0.99306 1.00686 1.02028 1.03059 1.03993 1.05785 1.06969 1.07539 1.07720 1.09596 1.10128 1.11030 1.11460 1.12255 1.13273 1.14494 1.15867 1.16752 1.18163 1.19783 1.19980 1.21226 1.26448 1.28503 1.30183 1.32084 1.35181 1.37555 1.40412 1.42002 1.44183 1.45985 1.49234 1.52881 1.72396 5.88721 5.88859 5.88991 5.89300 5.90689 5.90815 8.64457 8.65823 22.26564 22.31627 22.45248 22.45978 22.46945 22.53685 22.55082 22.55643 22.55931 22.56843 22.58752 22.59613 22.61318 22.63028 22.65236 22.67400 22.67705 22.73198 22.74494 22.76861 22.78397 31.49117 31.50252 31.51934 41.55662 217.51845 217.53402 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl Cl O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.046533 -0.046752 -0.271024 -0.168483 -0.481380 -0.047556 0.460083 -0.389722 -0.389664 -0.539071 0.324745 0.332271 -0.398247 -0.417252 -0.585753 -0.585586 -0.838769 -0.301537 0.091952 0.133719 0.487427 -0.289946 -0.453436 -0.345899 -0.196417 -0.214754 -0.253869 0.251713 0.252336 0.254574 0.253248 0.239637 0.240510 0.243226 0.270434 0.298549 0.270292 0.293209 0.270838 0.239989 0.229831 0.266625 0.335144 0.228928 0.308180 0.227810 0.226874 0.229507 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 23 24 25 26 27 Cl Cl O N N N C C C C C C C C C C C C C C C C C C C C C -0.046533 -0.046752 -0.271024 -0.168483 -0.146237 -0.047556 0.460083 0.114327 0.118158 -0.299434 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