Gaussian 09 GINC-KIMIK2070 CBGUSER 000262927 EM64L-G09RevD.01 7-Mar-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 317.6870999999998 0 1 AuxInfo=1/0/N:18,19,20,6,7,13,14,24,9,10,22,16,21,11,8,23,5,17,15,12,1,4,3,2/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:46ClNNN2C3CCC3C3C3C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;s5;s5;;s3s4s11;s8s9;s8s10;s3;s8s11;s4s15;s6;s7;s11;s15;s17;s1s21;s22s23;s6;s6;s7;s7;s9;s10;s13;s14;s16;s3;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17802.inp" -scrdir="/scratch/" chk=000262927.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262927 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 35 14 14 14 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 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 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 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 (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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 14 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 24 23 5 6 7 12 15 34 12 17 9 10 18 25 26 19 27 28 13 14 16 13 29 14 30 12 16 20 31 32 17 21 33 22 35 36 37 38 39 40 41 42 43 23 44 24 45 24 46 1.7303 1.4067 1.4856 1.4903 1.4288 1.4038 1.002 1.3485 1.4082 1.4182 1.4196 1.5294 1.1137 1.1154 1.5295 1.1144 1.1126 1.4039 1.4065 1.4669 1.3907 1.0866 1.389 1.087 1.4707 1.3473 1.4951 1.0903 1.0912 1.4428 1.4046 1.0998 1.4078 1.0956 1.0982 1.0954 1.0947 1.0981 1.0966 1.0971 1.1033 1.0984 1.3851 1.0855 1.3855 1.0898 1.4157 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 5 5 6 12 12 15 12 2 2 9 2 2 2 18 18 25 2 2 2 19 19 27 13 13 14 5 5 13 5 5 14 12 12 16 3 3 4 8 8 9 8 8 10 3 3 17 8 8 11 4 4 15 6 6 6 35 35 36 7 7 7 38 38 39 11 11 11 41 41 42 15 15 23 17 17 24 1 1 21 22 22 23 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 7 7 15 34 34 17 9 10 10 18 25 26 25 26 26 19 27 28 27 28 28 14 16 16 13 29 29 14 30 30 16 20 20 4 11 11 9 31 31 10 32 32 17 21 21 11 33 33 15 22 22 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 23 44 44 24 45 45 21 24 24 23 46 46 120.3477 120.1866 115.0623 106.8042 127.0684 126.1264 106.4773 120.8505 120.6068 118.4307 113.4356 107.9676 108.6236 110.3528 110.1326 106.0333 110.039 110.7934 109.928 110.1498 109.9843 105.8701 118.7656 121.6593 119.5576 120.3707 120.4243 119.2041 120.399 120.4143 119.1856 119.1862 116.2725 124.5308 111.4252 122.1569 126.4169 121.035 119.5003 119.4595 120.9909 119.4895 119.5177 105.756 132.4017 121.8423 125.5074 114.3783 120.1088 109.5373 130.3329 120.1298 112.0465 111.5454 111.1737 106.8497 107.5046 107.467 111.229 111.4697 111.5654 107.9051 107.972 106.4792 111.8417 111.2467 111.9743 106.8387 108.5976 106.0372 115.5636 122.0432 122.3932 118.1171 119.8487 122.0342 118.3513 117.6196 124.0291 120.3181 120.4507 119.2312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 15 15 34 34 12 12 34 34 17 17 12 12 2 2 10 10 2 2 9 9 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 14 14 16 16 13 13 16 16 13 13 14 14 5 5 29 29 5 5 30 30 16 16 20 20 12 12 20 20 12 12 12 16 16 16 3 3 21 21 3 3 17 17 4 4 15 15 15 15 44 44 17 17 45 45 1 1 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 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 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 15 15 15 15 12 12 17 17 9 9 9 9 10 10 10 10 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 14 14 14 14 16 16 16 16 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 20 20 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 10 9 10 18 25 26 18 25 26 19 27 28 19 27 28 4 11 4 11 17 21 17 21 3 11 15 22 13 29 13 29 14 30 14 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 9 31 9 31 10 32 10 32 11 33 11 33 8 31 8 31 8 32 8 32 3 4 3 4 8 33 8 33 41 42 43 41 42 43 4 22 4 22 23 44 23 44 24 45 24 45 1 24 1 24 23 46 23 46 22 46 22 46 -12.5366 171.3713 -167.8272 16.0806 -76.6106 160.7683 46.2058 79.8808 -42.7402 -157.3028 -97.6293 24.4252 141.0926 105.8384 -132.1071 -15.4397 0.0254 179.6624 -179.6227 0.0143 -0.0099 179.9891 179.6424 -0.3585 -0.0296 -179.6478 0.0228 -179.914 -175.367 4.2927 0.8084 -179.5319 175.986 -3.6125 -0.199 -179.7976 -62.3385 57.4048 177.3388 58.9538 178.6972 -61.3688 175.6815 -64.5752 55.3589 178.7104 58.2332 -60.6618 56.2751 -64.2021 176.9029 -60.0452 179.4777 60.5827 -0.1969 178.9715 -178.6663 0.5021 0.8151 -179.6972 179.3173 -1.1949 -54.9717 125.8855 126.5708 -52.5721 -0.6156 -179.7843 179.7206 0.5519 -0.6152 179.8971 178.9882 -0.4994 -155.2082 24.372 25.9141 -154.5057 179.5827 -1.3198 -1.6388 177.4587 -79.8551 160.7594 42.3012 101.3342 -18.0513 -136.5095 -0.0075 179.9368 179.9933 -0.0624 -179.9701 0.0295 0.0288 -179.9716 179.9829 -0.008 0.0518 -179.9392 -179.9936 0.0128 0.0068 -179.9867 -0.0118 179.9941 179.9789 -0.0152 179.9845 -0.0213 -0.0219 179.9722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 276 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 46 46 46 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= 18528 NPrTT= 93234 LenC2= 13827 LenP2D= 42762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.01D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00365 0.00378 0.00531 0.00662 0.00729 0.00930 0.01278 0.01425 0.01491 0.01549 0.01623 0.01734 0.01783 0.01804 0.01859 0.01896 0.01986 0.02006 0.02009 0.02047 0.02055 0.02087 0.02092 0.02133 0.02142 0.02146 0.02159 0.02187 0.02193 0.02427 0.02681 0.03438 0.04045 0.04279 0.05357 0.05374 0.05541 0.05550 0.05593 0.05604 0.07026 0.07394 0.09545 0.09576 0.12988 0.13154 0.14872 0.15800 0.15983 0.15995 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16006 0.16017 0.16028 0.16061 0.16092 0.16112 0.16141 0.16403 0.19630 0.21858 0.22090 0.22460 0.22539 0.22982 0.23045 0.23838 0.24040 0.24445 0.24712 0.24944 0.24989 0.25037 0.25134 0.25709 0.26222 0.27433 0.28477 0.29574 0.29848 0.32183 0.32287 0.32491 0.32561 0.33031 0.33140 0.33594 0.33712 0.33831 0.33927 0.33950 0.34000 0.34080 0.34095 0.34189 0.34248 0.34364 0.34475 0.34684 0.34803 0.34842 0.35064 0.35243 0.35286 0.35366 0.35830 0.36082 0.39444 0.40001 0.40912 0.41716 0.41883 0.42292 0.43599 0.43771 0.44320 0.44496 0.45582 0.45941 0.47096 0.47393 0.47467 0.49500 0.49759 0.53399 0.59609 RFO step: Lambda=-6.74593101D-07. 1 2 3 0.00220413 0.00000287 0.00000000 0.00000197 0.00000039 0.00000039 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.45729 2.64218 2.79091 2.79165 2.67427 2.64159 1.92252 2.56530 2.65176 2.71067 2.71124 2.92405 2.09105 2.08950 2.92386 2.08969 2.09082 2.70123 2.70151 2.76125 2.65129 2.06676 2.64706 2.06634 2.77011 2.61301 2.87484 2.06668 2.07344 2.72388 2.66199 2.07854 2.67405 2.08825 2.08594 2.09012 2.08995 2.08573 2.08825 2.09529 2.08196 2.09214 2.65947 2.06581 2.66545 2.06659 2.68220 2.06664 2.12318 2.12288 2.03712 1.88740 2.19189 2.20363 1.84677 2.12340 2.12380 2.03588 1.98364 1.88123 1.91080 1.90784 1.92419 1.85095 1.98319 1.91163 1.88020 1.92366 1.90925 1.85074 2.02273 2.19796 2.06165 2.12113 2.09877 2.06281 2.11264 2.10272 2.06780 2.04734 2.05172 2.18374 1.93687 2.13739 2.20888 2.13147 2.09324 2.05666 2.14154 2.06897 2.07247 1.82555 2.31303 2.14460 2.28288 2.00867 1.99150 1.92818 2.26899 2.08601 1.93313 1.94018 1.92935 1.88093 1.88668 1.89178 1.92874 1.93944 1.93350 1.89147 1.88700 1.88196 1.96576 1.93187 1.94425 1.87900 1.87967 1.85862 2.01446 2.15272 2.11600 2.06974 2.10159 2.11186 2.06210 2.06276 2.15832 2.09323 2.10432 2.08564 0.09933 -3.05838 -3.04835 0.07712 -1.52311 2.64281 0.63691 1.62428 -0.49298 -2.49888 -1.50071 0.65892 2.66444 1.63508 -2.48847 -0.48296 -0.00018 3.13212 -3.11791 0.01439 0.00165 -3.13842 3.11918 -0.02090 -0.00142 -3.13326 0.00250 -3.13991 -3.12700 0.04816 0.02994 -3.07809 -3.13806 0.01154 -0.01182 3.13778 -1.03466 1.05598 -3.12542 1.06767 -3.12487 -1.02309 3.09580 -1.09675 1.00503 -3.12699 1.05569 -1.03599 1.00311 -1.09739 3.09411 -1.02527 -3.12577 1.06573 -0.02648 3.04882 -3.12296 -0.04766 0.04508 -3.11869 -3.13793 -0.01851 -0.38364 2.77652 2.80397 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0.00020 0.00044 -0.00018 -0.00021 0.00003 0.00006 0.00003 0.00027 -0.00001 0.00012 -0.00009 0.00004 -0.00001 0.00008 0.00007 0.00016 0.00192 0.00146 0.00184 0.00138 0.00007 -0.00006 0.00017 0.00004 -0.00001 -0.00010 0.00031 0.00022 0.00004 0.00013 -0.00043 -0.00034 -0.00029 0.00016 0.00021 0.00066 -0.00289 -0.00305 -0.00252 -0.00340 -0.00356 -0.00303 0.00000 -0.00015 0.00029 0.00015 0.00025 0.00023 -0.00014 -0.00016 -0.00025 -0.00011 -0.00007 0.00008 -0.00006 0.00006 -0.00004 0.00008 -0.00001 0.00001 -0.00015 -0.00014 0.00013 0.00012 0.00001 0.00000 0.00140 0.00027 -0.00016 0.00004 0.00012 0.00002 -0.00013 0.00011 -0.00007 -0.00016 0.00000 0.00007 0.00007 0.00006 0.00000 -0.00004 0.00003 0.00004 -0.00005 -0.00020 -0.00012 -0.00004 -0.00006 -0.00012 0.00003 -0.00009 -0.00014 -0.00012 -0.00003 0.00013 0.00015 0.00003 -0.00012 -0.00010 -0.00005 -0.00012 -0.00004 -0.00006 -0.00007 -0.00019 0.00009 -0.00015 -0.00019 -0.00019 0.00019 0.00000 -0.00041 -0.00014 -0.00037 0.00034 0.00004 0.00007 0.00018 -0.00029 0.00015 -0.00046 0.00043 0.00003 0.00007 0.00017 -0.00003 0.00016 -0.00037 0.00000 -0.00022 0.00041 0.00024 0.00001 -0.00031 -0.00012 -0.00005 0.00020 -0.00013 0.00003 -0.00011 0.00009 -0.00006 0.00008 -0.00003 0.00004 -0.00008 0.00005 -0.00016 0.00040 -0.00024 0.00001 0.00006 -0.00006 0.00006 -0.00005 0.00000 0.00000 0.00007 -0.00007 0.00030 -0.00034 0.00005 -0.00006 -0.00004 0.00010 0.00009 -0.00013 -0.00010 0.00009 0.00005 0.00000 0.00005 0.00012 -0.00006 -0.00004 0.00008 -0.00016 0.00013 0.00019 0.00018 -0.00005 0.00015 -0.00065 -0.00044 0.00030 0.00014 0.00010 -0.00012 0.00002 -0.00059 -0.00024 0.00083 -0.00053 0.00008 0.00045 -0.00182 -0.00111 0.00059 0.00130 0.00275 0.00239 0.00230 0.00045 0.00009 0.00000 0.00094 0.00110 0.00130 0.00324 0.00340 0.00360 -0.00036 -0.00028 0.00165 0.00172 0.00024 -0.00020 -0.00178 -0.00222 0.00032 0.00023 -0.00016 -0.00001 0.00034 -0.00009 -0.00033 -0.00077 -0.00049 -0.00040 0.00018 0.00026 -0.00081 -0.00072 -0.00087 -0.00043 -0.00034 -0.00049 -0.00054 -0.00045 -0.00060 -0.00020 -0.00026 -0.00010 -0.00058 -0.00064 -0.00048 -0.00026 -0.00032 -0.00016 0.00033 0.00050 -0.00028 -0.00011 -0.00048 -0.00025 0.00009 0.00032 0.00252 0.00156 0.00189 0.00093 0.00008 -0.00010 0.00050 0.00032 0.00024 0.00000 0.00015 -0.00008 -0.00053 -0.00044 -0.00060 -0.00052 -0.00079 0.00016 -0.00070 0.00024 -0.00311 -0.00328 -0.00270 -0.00320 -0.00336 -0.00278 -0.00005 -0.00018 0.00033 0.00020 0.00030 0.00028 -0.00020 -0.00023 -0.00023 -0.00007 -0.00007 0.00009 -0.00003 0.00008 -0.00001 0.00011 -0.00004 0.00004 -0.00020 -0.00013 0.00015 0.00007 0.00004 -0.00004 3.45869 2.64244 2.79075 2.79169 2.67439 2.64161 1.92239 2.56541 2.65169 2.71052 2.71124 2.92413 2.09111 2.08957 2.92386 2.08964 2.09085 2.70127 2.70146 2.76105 2.65117 2.06672 2.64700 2.06622 2.77014 2.61292 2.87470 2.06655 2.07341 2.72401 2.66214 2.07857 2.67393 2.08814 2.08588 2.09000 2.08991 2.08567 2.08818 2.09510 2.08206 2.09199 2.65928 2.06562 2.66563 2.06659 2.68179 2.06650 2.12281 2.12322 2.03716 1.88747 2.19206 2.20333 1.84693 2.12295 2.12424 2.03591 1.98371 1.88140 1.91077 1.90800 1.92382 1.85096 1.98297 1.91203 1.88044 1.92367 1.90894 1.85062 2.02268 2.19817 2.06152 2.12116 2.09866 2.06291 2.11259 2.10280 2.06777 2.04738 2.05164 2.18379 1.93671 2.13779 2.20864 2.13148 2.09329 2.05660 2.14160 2.06891 2.07247 1.82555 2.31310 2.14453 2.28318 2.00834 1.99155 1.92812 2.26895 2.08612 1.93322 1.94005 1.92925 1.88103 1.88673 1.89179 1.92879 1.93956 1.93344 1.89143 1.88708 1.88180 1.96589 1.93206 1.94443 1.87895 1.87981 1.85797 2.01402 2.15302 2.11614 2.06984 2.10147 2.11188 2.06151 2.06252 2.15915 2.09270 2.10440 2.08608 0.09751 -3.05949 -3.04775 0.07842 -1.52036 2.64519 0.63921 1.62474 -0.49290 -2.49888 -1.49978 0.66003 2.66574 1.63831 -2.48507 -0.47936 -0.00054 3.13184 -3.11626 0.01612 0.00189 -3.13862 3.11740 -0.02311 -0.00111 -3.13303 0.00234 -3.13992 -3.12665 0.04807 0.02961 -3.07885 -3.13855 0.01113 -0.01164 3.13804 -1.03548 1.05526 -3.12629 1.06724 -3.12521 -1.02358 3.09525 -1.09720 1.00443 -3.12719 1.05543 -1.03610 1.00253 -1.09803 3.09363 -1.02553 -3.12609 1.06557 -0.02615 3.04932 -3.12324 -0.04777 0.04460 -3.11894 -3.13784 -0.01819 -0.38112 2.77809 2.80586 -0.31812 -0.01050 -3.08729 3.09863 0.02183 -0.02639 3.13719 3.10727 -0.01233 -3.08753 0.04335 0.08231 -3.07000 3.09062 -0.06845 -0.08159 3.04252 -1.50469 2.67384 0.60994 1.66759 -0.43706 -2.50096 -0.00264 3.13954 3.13800 -0.00300 3.14156 -0.00096 0.00121 -3.14131 -3.13832 0.00204 0.00256 -3.14026 -3.14050 0.00094 0.00200 -3.13974 -0.00053 3.14080 -3.14089 0.00044 3.14014 -0.00119 -0.00130 3.14055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000037 0.009537 0.002204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.009490e-06 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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 14 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 24 23 5 6 7 12 15 34 12 17 9 10 18 25 26 19 27 28 13 14 16 13 29 14 30 12 16 20 31 32 17 21 33 22 35 36 37 38 39 40 41 42 43 23 44 24 45 24 46 1.8295 1.3982 1.4769 1.4773 1.4152 1.3979 1.0174 1.3575 1.4033 1.4344 1.4347 1.5473 1.1065 1.1057 1.5472 1.1058 1.1064 1.4294 1.4296 1.4612 1.403 1.0937 1.4008 1.0935 1.4659 1.3827 1.5213 1.0936 1.0972 1.4414 1.4087 1.0999 1.415 1.1051 1.1038 1.106 1.106 1.1037 1.1051 1.1088 1.1017 1.1071 1.4073 1.0932 1.4105 1.0936 1.4194 1.0936 -DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A82 5 5 6 12 12 15 12 2 2 9 2 2 2 18 18 25 2 2 2 19 19 27 13 13 14 5 5 13 5 5 14 12 12 16 3 3 4 8 8 9 8 8 10 3 3 17 8 8 11 4 4 15 6 6 6 35 35 36 7 7 7 38 38 39 11 11 11 41 41 42 15 15 23 17 17 24 1 1 21 22 22 23 2 2 2 3 3 3 4 5 5 5 6 6 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107.8281 112.6296 110.6878 111.3974 107.6587 107.6969 106.4914 115.4199 123.3419 121.2381 118.5873 120.4121 121.0005 118.1499 118.1873 123.6628 119.9333 120.5686 119.4982 -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 = -0.0001|-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 = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 D108 D109 D110 D111 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 15 15 34 34 12 12 34 34 17 17 12 12 2 2 10 10 2 2 9 9 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 14 14 16 16 13 13 16 16 13 13 14 14 5 5 29 29 5 5 30 30 16 16 20 20 12 12 20 20 12 12 12 16 16 16 3 3 21 21 3 3 17 17 4 4 15 15 15 15 44 44 17 17 45 45 1 1 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 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 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 15 15 15 15 12 12 17 17 9 9 9 9 10 10 10 10 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 14 14 14 14 16 16 16 16 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 20 20 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 10 9 10 18 25 26 18 25 26 19 27 28 19 27 28 4 11 4 11 17 21 17 21 3 11 15 22 13 29 13 29 14 30 14 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 9 31 9 31 10 32 10 32 11 33 11 33 8 31 8 31 8 32 8 32 3 4 3 4 8 33 8 33 41 42 43 41 42 43 4 22 4 22 23 44 23 44 24 45 24 45 1 24 1 24 23 46 23 46 22 46 22 5.6914 -175.2323 -174.6575 4.4188 -87.268 151.4217 36.492 93.0646 -28.2458 -143.1754 -85.9845 37.7536 152.661 93.683 -142.5789 -27.6715 -0.0103 179.4575 -178.6431 0.8247 0.0945 -179.8184 178.7156 -1.1973 -0.0816 -179.5225 0.1432 -179.9035 -179.1639 2.7592 1.7155 -176.3614 -179.7975 0.661 -0.6771 179.7814 -59.2817 60.5031 -179.0736 61.1732 -179.0419 -58.6186 177.376 -62.8391 57.5842 -179.1636 60.4867 -59.3581 57.4741 -62.8757 177.2795 -58.7436 -179.0933 61.0619 -1.517 174.6844 -178.9323 -2.7309 2.583 -178.6878 -179.7899 -1.0607 -21.981 159.0831 160.6556 -18.2803 -0.6056 -176.883 177.5096 1.2322 -1.5257 179.7476 178.0248 -0.702 -176.8725 2.5089 4.7504 -175.8683 177.1245 -3.9312 -4.6345 174.3097 -86.0338 153.3876 35.1017 95.7292 -24.8493 -143.1352 -0.1484 179.8928 179.7753 -0.1836 179.9805 -0.0711 0.0808 -179.9708 -179.7991 0.1214 0.1506 -179.9289 -179.9353 0.0494 0.1151 -179.9002 -0.028 179.9523 -179.948 0.0323 179.9079 -0.0725 -0.0768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.6870999999998 AuxInfo=1/0/N:18,19,20,6,7,13,14,24,9,10,22,16,21,11,8,23,5,17,15,12,1,4,3,2/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:46ClNNN2C3CCC3C3C3C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;s5;s5;;s3s4s11;s8s9;s8s10;s3;s8s11;s4s15;s6;s7;s11;s15;s17;s1s21;s22s23;s6;s6;s7;s7;s9;s10;s13;s14;s16;s3;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.199892 0.000000 5.243489 9.057310 0.000000 5.881771 8.643885 2.295095 0.000000 12.812762 1.406695 7.701731 7.243557 0.000000 14.898675 1.485589 9.724060 9.561718 2.509474 0.000000 15.153164 1.490259 10.104646 9.427134 2.511538 2.510675 0.000000 10.014474 4.236364 5.006999 4.423650 2.831647 5.158317 5.158640 0.000000 12.004175 2.456818 6.850684 6.725599 1.418160 2.898106 3.810647 2.432760 0.000000 12.304786 2.455100 7.353960 6.537879 1.419599 3.811635 2.900877 2.432987 2.437910 0.000000 7.643155 6.581640 2.537946 2.517172 5.211383 7.367914 7.576985 2.502478 4.507187 4.818604 0.000000 6.217934 8.004850 1.428778 1.348502 6.617960 8.803779 8.946222 3.827028 5.925452 6.120667 1.470703 0.000000 10.617848 3.723903 5.487929 5.390270 2.437135 4.288492 4.945707 1.403915 1.390725 2.797640 3.169203 4.559124 0.000000 10.956748 3.721972 6.104300 5.158289 2.437243 4.945576 4.288019 1.406499 2.798073 1.389003 3.600120 4.811996 2.418612 0.000000 3.961754 10.247173 1.403830 2.328901 8.864974 10.974893 11.217320 6.082701 8.083405 8.392804 3.681503 2.274177 6.702016 7.072701 0.000000 8.580922 5.703006 3.710953 2.968223 4.298232 6.594974 6.584510 1.466858 3.782949 3.765638 1.347255 2.431159 2.506873 2.483021 4.675540 0.000000 4.493045 10.000790 2.269921 1.408201 8.598669 10.865879 10.821337 5.768838 7.996717 7.936634 3.645564 2.208781 6.630561 6.560836 1.442841 4.304030 0.000000 15.184557 2.520560 10.144426 9.902830 3.243364 1.529377 3.248395 5.614811 3.426906 4.466964 7.859162 9.218175 4.701598 5.495350 11.335441 6.980639 11.181916 0.000000 15.595250 2.474294 10.543250 9.900910 3.378516 3.452508 1.529451 5.801407 4.672459 3.512621 8.035935 9.405410 5.717673 4.826052 11.665150 7.171201 11.287107 4.531826 0.000000 8.151222 6.487248 2.951660 3.768782 5.241687 7.123963 7.619692 3.047120 4.404249 5.117177 1.495057 2.518870 3.233641 4.153888 4.303707 2.516707 4.664454 7.801490 7.931884 0.000000 2.681129 11.588163 2.569644 3.660647 10.215171 12.262192 12.592378 7.455314 9.376031 9.783604 5.029910 3.663887 7.997984 8.471951 1.404629 6.063446 2.488620 12.607021 13.031887 5.480634 0.000000 3.994781 11.168480 3.605863 2.555573 9.767715 12.086254 11.897851 6.954721 9.244641 9.007246 4.990617 3.591518 7.895435 7.619767 2.470367 5.499951 1.407759 12.349130 12.366827 6.056641 2.890641 0.000000 1.730264 12.545220 3.731319 4.152036 11.151229 13.294211 13.462404 8.337226 10.397487 10.601603 6.005423 4.554273 9.009715 9.245399 2.360194 6.891108 2.763635 13.591785 13.911859 6.643965 1.385093 2.429836 0.000000 2.696187 12.382964 4.157355 3.755319 10.978952 13.240445 13.174590 8.149267 10.365596 10.284861 6.017093 4.555012 8.991536 8.900869 2.785060 6.682922 2.395748 13.500238 13.636375 6.910851 2.473370 1.385454 1.415746 0.000000 15.888247 2.113795 10.683640 10.534918 3.387558 1.113721 2.626347 6.124058 3.923928 4.563840 8.317207 9.769854 5.309314 5.794114 11.951140 7.573835 11.849126 2.182701 3.231511 7.990943 13.238188 13.073683 14.283819 14.234738 0.000000 14.391942 2.123519 9.191214 9.280492 2.707424 1.115369 3.418809 4.986995 2.600562 4.101723 6.952708 8.396804 3.924658 5.038635 10.496650 6.355338 10.526863 2.181126 4.146100 6.526333 11.733385 11.807321 12.835672 12.894195 1.780621 0.000000 14.789920 2.154503 9.885048 8.974359 2.642283 3.332046 1.114399 4.898422 4.002459 2.561238 7.355122 8.640779 4.933254 3.862915 10.904655 6.242466 10.379172 3.762790 2.180681 7.611592 12.298573 11.370553 13.077875 12.684830 3.641558 4.220156 0.000000 16.076163 2.142222 11.025765 10.370948 3.345443 2.536802 1.112631 6.064557 4.491618 3.902301 8.514404 9.885072 5.720160 5.270669 12.146387 7.499788 11.759776 2.935804 2.177230 8.554621 13.514446 12.831331 14.390888 14.106351 2.390320 3.607487 1.777065 0.000000 12.540963 2.704536 7.395847 7.517209 2.180060 2.544857 4.168766 3.409287 1.086625 3.430465 5.222144 6.618658 2.142327 3.884569 8.675430 4.647690 8.721076 2.978062 5.066007 4.934081 9.904568 10.003354 10.990558 11.059782 3.562910 1.954636 4.559647 4.647507 0.000000 13.049738 2.700820 8.210910 7.216908 2.181592 4.170468 2.549755 3.410219 3.430570 1.087035 5.695060 6.927568 3.884526 2.140921 9.183651 4.623386 8.623389 4.850094 2.953533 6.033246 10.583169 9.611049 11.332831 10.925637 4.728175 4.661389 1.988517 3.577376 4.342770 0.000000 10.094406 4.601243 5.002833 5.286189 3.422262 4.913795 5.912376 2.160379 2.148100 3.887902 3.026039 4.304232 1.090299 3.407687 6.261728 2.727241 6.385280 5.211795 6.700321 2.932782 7.472267 7.695581 8.557737 8.679976 5.942893 4.371536 5.957499 6.616024 2.457149 4.974787 0.000000 10.717842 4.599727 6.141325 4.854531 3.423738 5.914085 4.914769 2.163304 3.889239 2.147900 3.785029 4.766507 3.408060 1.091172 6.947447 2.687207 6.253748 6.452926 5.303950 4.545397 8.348303 7.182254 8.992163 8.510334 6.702360 6.075035 4.330020 5.916539 4.975711 2.456710 4.309884 0.000000 8.419910 6.233719 4.007649 2.658517 4.843104 7.190434 6.957899 2.166367 4.486021 4.130061 2.124003 2.637344 3.301264 2.801254 4.688283 1.099843 4.015658 7.428118 7.621431 3.508086 6.070316 5.026057 6.705865 6.295509 8.185175 7.079333 6.451969 7.841273 5.385750 4.854793 3.565027 2.699160 0.000000 5.593666 9.075910 1.001969 3.255674 7.772498 9.623523 10.219029 5.245911 6.807754 7.587172 2.850542 2.184304 5.496060 6.434457 2.152498 4.121784 3.244311 10.082454 10.637808 2.768989 2.950557 4.533438 4.270965 4.928033 10.559544 8.990317 10.105518 11.117867 7.230181 8.499183 4.879236 6.610680 4.615580 0.000000 15.834763 2.830576 10.850862 10.409300 3.688190 2.190233 3.035288 6.139591 4.172451 4.692761 8.504133 9.836608 5.410973 5.812610 11.988021 7.511946 11.721173 1.095568 4.402313 8.571807 13.290754 12.824980 14.210928 14.024468 2.539135 3.106761 3.413314 2.438345 3.919879 4.860449 6.026101 6.664629 7.841107 10.865455 0.000000 14.301859 2.787373 9.355608 9.087244 3.013673 2.186033 3.679868 4.950399 2.926809 4.169374 7.135699 8.433968 4.024231 4.988215 10.504492 6.229319 10.336900 1.098232 5.060530 7.201000 11.763212 11.481150 12.719040 12.616934 3.106299 2.566748 3.944554 3.586933 2.545946 4.714910 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AuxInfo=1/0/N:18,19,20,6,7,13,14,24,9,10,22,16,21,11,8,23,5,17,15,12,1,4,3,2/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:46ClNNN2C3CCC3C3C3C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;s5;s5;;s3s4s11;s8s9;s8s10;s3;s8s11;s4s15;s6;s7;s11;s15;s17;s1s21;s22s23;s6;s6;s7;s7;s9;s10;s13;s14;s16;s3;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.477276 0.000000 5.348019 9.319970 0.000000 6.009955 8.627334 2.284904 0.000000 13.079847 1.398180 7.940117 7.236512 0.000000 15.266980 1.476885 9.998227 9.586783 2.510600 0.000000 15.340045 1.477279 10.328737 9.377777 2.510737 2.515037 0.000000 10.168700 4.311470 5.093613 4.356235 2.913322 5.237601 5.241295 0.000000 12.343252 2.473454 7.083190 6.742870 1.434426 2.928872 3.832965 2.478819 0.000000 12.431283 2.473993 7.516589 6.458082 1.434725 3.833546 2.928331 2.483865 2.441725 0.000000 7.752245 6.799344 2.525562 2.522352 5.416896 7.531201 7.809495 2.586013 4.622820 5.035466 0.000000 6.336226 8.152369 1.415160 1.357500 6.757038 8.952256 9.075562 3.854575 6.043985 6.212913 1.465880 0.000000 10.943294 3.756904 5.683340 5.419171 2.476075 4.330407 4.985788 1.429429 1.403002 2.813192 3.232832 4.656851 0.000000 11.042560 3.751328 6.212658 5.061532 2.468496 4.978001 4.328479 1.429578 2.801693 1.400766 3.795863 4.872520 2.423174 0.000000 4.073317 10.428185 1.397867 2.337082 9.033232 11.199953 11.343459 6.130165 8.280039 8.462753 3.678988 2.277829 6.881245 7.099113 0.000000 8.718292 5.769947 3.747451 2.912492 4.372026 6.681879 6.646886 1.461190 3.849891 3.788727 1.382748 2.433175 2.574846 2.479530 4.697637 0.000000 4.625008 10.014973 2.246611 1.403251 8.621013 10.940748 10.780790 5.725018 8.066686 7.860873 3.635465 2.202284 6.711661 6.463851 1.441416 4.268569 0.000000 15.632137 2.531644 10.425178 10.055281 3.358758 1.547343 3.402662 5.833430 3.499610 4.662410 8.031547 9.418791 4.819298 5.704481 11.615478 7.221876 11.378887 0.000000 15.723384 2.531509 10.761840 9.794220 3.347108 3.408138 1.547238 5.806694 4.656741 3.486985 8.278078 9.515244 5.698721 4.798654 11.758019 7.141317 11.182978 4.625712 0.000000 8.256082 6.898224 2.935206 3.848587 5.608923 7.355425 8.090867 3.217055 4.537664 5.587210 1.521299 2.554679 3.228436 4.582173 4.313997 2.578105 4.709327 7.846192 8.548011 0.000000 2.785162 11.807292 2.569121 3.675852 10.415390 12.538987 12.744049 7.521114 9.616278 9.868774 5.026939 3.669618 8.213873 8.507050 1.408667 6.098197 2.503286 12.928443 13.150390 5.471458 0.000000 4.118372 11.102424 3.589187 2.554288 9.724145 12.109517 11.757523 6.881860 9.281652 8.845133 4.989588 3.593021 7.962146 7.451114 2.467799 5.456053 1.415047 12.537819 12.135674 6.120103 2.903719 0.000000 1.829518 12.691393 3.747444 4.181408 11.293281 13.522805 13.526874 8.380605 10.606993 10.613870 6.025390 4.580488 9.214183 9.222402 2.380515 6.924173 2.795865 13.912123 13.916493 6.681143 1.407329 2.449904 0.000000 2.795513 12.403119 4.165153 3.782086 11.014783 13.356814 13.108843 8.135490 10.487524 10.189761 6.039017 4.580737 9.133142 8.791441 2.800231 6.685678 2.429389 13.762709 13.483953 6.978046 2.491908 1.410493 1.419359 0.000000 16.232106 2.098578 10.960283 10.515767 3.350301 1.106536 2.558848 6.160906 3.944042 4.526416 8.483066 9.903503 5.330937 5.769560 12.159872 7.611820 11.880142 2.179709 3.117391 8.299080 13.504135 13.033642 14.481351 14.295620 0.000000 14.824478 2.119672 9.498183 9.311488 2.676015 1.105718 3.365889 5.022073 2.640494 4.059364 7.095612 8.550799 3.958248 5.009021 10.760341 6.408157 10.626546 2.191146 3.996657 6.728260 12.062963 11.861714 13.118425 13.055232 1.767387 0.000000 14.950381 2.120686 10.105410 8.950865 2.683084 3.363790 1.105814 5.044651 4.061154 2.647028 7.624983 8.791700 5.025451 3.969996 11.025635 6.366698 10.348750 3.986614 2.190739 8.101971 12.432876 11.236874 13.125904 12.613325 3.585950 4.208093 0.000000 16.293191 2.098061 11.254981 10.345438 3.353553 2.555349 1.106414 6.173019 4.527047 3.946303 8.734895 10.021002 5.780181 5.333880 12.289776 7.596120 11.746300 3.107935 2.180573 8.953048 13.685975 12.727582 14.484111 14.076354 2.332678 3.583928 1.767221 0.000000 12.949896 2.730842 7.650879 7.555723 2.198727 2.592248 4.199919 3.450731 1.093681 3.444708 5.301259 6.740714 2.148093 3.893932 8.911018 4.719788 8.828404 2.938861 5.086887 4.948525 10.197313 10.090021 11.261374 11.241080 3.636572 2.093632 4.606313 4.681862 0.000000 13.097419 2.734949 8.353176 7.095989 2.201242 4.205304 2.592358 3.455768 3.446593 1.093460 5.930796 7.006565 3.906110 2.149044 9.209738 4.628344 8.488831 5.079036 2.949527 6.586554 10.616619 9.363049 11.271048 10.739983 4.692426 4.619062 2.083399 3.633181 4.372933 0.000000 10.545850 4.615942 5.252327 5.402492 3.447821 4.933774 5.937052 2.190765 2.144171 3.904892 3.032481 4.441281 1.093638 3.425870 6.532035 2.842865 6.575401 5.252916 6.680252 2.627495 7.789068 7.897116 8.887180 8.961075 5.960473 4.412498 6.030582 6.653777 2.430449 4.998010 0.000000 10.702860 4.626639 6.204877 4.714867 3.452741 5.945143 4.950200 2.178659 3.898830 2.155050 4.007353 4.809453 3.421612 1.097219 6.908842 2.662586 6.088849 6.684505 5.268014 5.055205 8.305355 6.923770 8.875923 8.302597 6.666191 6.036378 4.432537 5.976967 4.990916 2.449791 4.342845 0.000000 8.442189 6.268071 3.937942 2.438441 4.898162 7.332155 6.950114 2.169755 4.631134 4.032903 2.089039 2.523318 3.484102 2.638997 4.591739 1.099915 3.839979 7.866787 7.409246 3.517293 5.993161 4.838820 6.615755 6.164759 8.227249 7.181333 6.514606 7.921948 5.580189 4.677056 3.872834 2.370751 0.000000 5.701777 9.441174 1.017353 3.256316 8.096809 9.981800 10.549466 5.378553 7.105447 7.840902 2.823890 2.171012 5.731467 6.617401 2.161299 4.179782 3.238765 10.388134 10.990691 2.672518 2.959814 4.535178 4.301294 4.952245 10.943952 9.390658 10.421486 11.443995 7.547092 8.747235 5.140509 6.754240 4.591320 0.000000 16.205795 2.806891 11.086024 10.528021 3.784089 2.197175 3.217689 6.354103 4.213483 4.896093 8.669769 10.008270 5.506849 6.030063 12.213733 7.745805 11.869876 1.105052 4.561256 8.636208 13.548025 12.957942 14.461819 14.221177 2.535852 3.110601 3.656172 2.653560 3.845329 5.115212 6.039688 6.914452 8.271622 11.125318 0.000000 14.775068 2.821694 9.623754 9.305633 3.192574 2.201368 3.894592 5.239923 3.010474 4.458585 7.299363 8.652648 4.172545 5.293695 10.801277 6.548324 10.594965 1.103831 5.214124 7.123371 12.092046 11.758126 13.076377 12.953062 3.105505 2.565723 4.265645 3.806403 2.417949 5.042864 4.496921 6.297237 7.213583 9.582760 1.784410 0.000000 16.324295 3.477865 11.082760 10.886820 4.316771 2.195169 4.321893 6.696128 4.272388 5.678047 8.752579 10.161680 5.559198 6.684722 12.320686 8.055339 12.181288 1.106045 5.394995 8.405731 13.598181 13.383672 14.640230 14.569676 2.516601 2.524035 5.007000 3.909245 3.502975 6.121222 5.841919 7.696250 8.773397 10.958950 1.789936 1.792250 0.000000 16.461023 3.477521 11.619242 10.505027 4.307332 4.326251 2.194560 6.674920 5.672724 4.260695 9.157119 10.332477 6.681338 5.542346 12.551694 7.961503 11.888379 5.392334 1.105955 9.526216 13.948685 12.761450 14.645754 14.131671 3.918603 5.016173 2.522248 2.517910 6.125429 3.507778 7.691660 5.858175 8.117043 11.905355 5.137605 6.029463 6.149181 0.000000 14.879879 2.820565 9.999621 8.994367 3.174877 3.900297 2.200660 5.197227 4.449364 2.990422 7.567525 8.750669 5.281024 4.141017 10.957750 6.438673 10.364589 5.214566 1.103722 7.903573 12.340667 11.297662 13.080748 12.637152 3.815691 4.277001 2.564780 3.105611 5.054186 2.435156 6.296153 4.509616 6.663058 10.262814 5.287602 5.639996 6.033298 1.791890 0.000000 16.250310 2.807474 11.181657 10.403323 3.770356 3.226922 2.197354 6.316421 4.890493 4.199729 8.705508 10.005970 6.019237 5.480185 12.250378 7.675982 11.780899 4.566887 1.105054 8.795268 13.624047 12.801434 14.464651 14.118377 2.666164 3.670634 3.110497 2.536521 5.131697 3.859746 6.910170 6.052864 8.063265 11.321434 4.633708 5.293247 5.146552 1.790071 1.784988 0.000000 8.416409 7.120542 3.249923 4.359553 5.882989 7.437884 8.393592 3.686876 4.663048 6.030617 2.200407 3.073832 3.411814 5.113601 4.608549 3.175516 5.120762 7.721014 9.012740 1.108777 5.666032 6.518824 6.915831 7.300362 8.437603 6.811111 8.409987 9.166720 4.896080 7.078830 2.542446 5.680492 4.109352 2.833846 8.526927 6.900724 8.209823 10.009926 8.474422 9.243835 0.000000 9.277174 6.104697 3.966830 4.636362 4.885267 6.492135 7.331661 2.899462 3.803275 5.010926 2.170801 3.442009 2.648112 4.197826 5.325459 2.747408 5.621603 7.104874 7.713362 1.101728 6.498464 7.013340 7.691661 7.936738 7.385374 5.798019 7.459679 8.187056 4.172439 6.023611 2.133195 4.821618 3.796286 3.706775 7.944072 6.481859 7.632651 8.727210 7.089422 7.873814 1.784463 0.000000 7.726720 7.829477 2.628776 4.031060 6.561234 8.257523 9.008495 4.179972 5.516583 6.503390 2.183803 2.708661 4.255267 5.471984 3.985555 3.407254 4.632366 8.819382 9.348843 1.107113 4.982615 6.027329 6.262506 6.722487 9.154754 7.560674 9.054223 9.895195 5.891099 7.464629 3.662461 5.846787 4.211646 2.136565 9.645115 8.133606 9.332517 10.327810 8.645681 9.546441 1.789242 1.769745 0.000000 2.917359 12.266009 2.956698 4.543969 10.890923 12.893173 13.285161 8.048185 9.986140 10.461285 5.480755 4.268945 8.590542 9.136479 2.207303 6.681617 3.507940 13.263818 13.696232 5.636593 1.093182 3.996658 2.184333 3.478619 13.861233 12.342485 13.045258 14.208188 10.474470 11.268900 8.050792 9.034358 6.726921 2.973569 13.946046 12.418020 13.862675 14.543570 12.904164 14.100876 5.732836 6.658021 5.012925 0.000000 4.980484 11.023963 4.428733 2.873727 9.678058 12.124217 11.553390 6.946064 9.387069 8.681775 5.395868 4.130860 8.137259 7.316240 3.464819 5.597584 2.182896 12.561531 11.914544 6.681780 3.997313 1.093595 3.448299 2.185032 13.019776 11.967904 10.952261 12.521973 10.263356 9.087627 8.207068 6.661151 4.802636 5.420277 12.898002 11.815144 13.464119 12.460177 11.076969 12.650428 7.125067 7.494246 6.709777 5.090238 0.000000 2.898346 13.281366 5.257767 4.713328 11.903782 14.283240 13.920198 9.057296 11.441577 11.013423 7.063685 5.617756 10.107015 9.622205 3.893213 7.624098 3.429300 14.683975 14.280442 8.052081 3.464717 2.180474 2.176972 1.093618 15.212411 14.022059 13.373378 14.888516 12.223708 11.499637 9.978209 9.057039 7.017168 6.041916 15.098996 13.878194 15.517737 14.878256 13.424558 14.954837 8.377188 8.997876 7.807307 4.357028 2.529928 0.000000 0.8935095 0.0545253 0.0523888 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= 263 263 263 263 263 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 18528 NPrTT= 93234 LenC2= 13729 LenP2D= 42356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.14D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 261 261 261 261 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1397.83686438393 -1397.94202573360 -0.105161349666 -1398.16785269683 -0.225826963233 -1397.23208447944 0.935768217388 -1398.16026668311 -0.928182203663 -1398.27371999404 -0.113453310934 -1398.27449623754 -0.000776243499 -1398.27462321480 -0.000126977263 -1398.27465442853 -0.000031213732 -1398.27478580044 -0.000131371906 -1398.27479303637 -0.000007235935 -1398.27479029658 0.000002739799 -1398.27479347656 -0.000003179986 -1398.27479356394 -0.000000087375 -1398.27479356508 -0.000000001142 -1398.27479356526 -0.000000000182 -1398.27479356527 -0.000000000010 -1398.27479357 17 1.392964158871e+03 -7.121991294010e+03 2.406387686211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277938 IEndB= 277938 NGot= 402653184 MDV= 402477443 LenX= 402477443 LenY= 402391738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.49211308e+00 -1.86562626e-01 1.10920510e+00 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 17 7 7 7 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 1 -0.043380376 0.001809356 0.014548942 0.009227773 0.012810041 -0.004043257 -0.004112818 0.002665487 -0.028323478 0.000057443 0.001166572 -0.002923868 0.015268224 -0.006155811 0.003214635 -0.003477555 -0.012354001 0.003672607 -0.004042741 0.001299190 0.001929717 -0.011546856 -0.000536237 -0.001753371 0.004116482 0.001189961 0.003664626 0.005183787 -0.001083570 -0.003328434 -0.024060497 -0.000790291 0.004607346 -0.005017919 0.001784909 0.004361004 -0.001666946 0.000025626 0.006735848 -0.001717242 0.002442579 -0.006890695 0.004117689 -0.000461055 -0.001138219 0.012867654 0.009223199 -0.018157464 0.011676413 -0.002131563 0.011236204 -0.001483435 0.006115328 0.000333257 0.000720451 -0.004931400 -0.002623694 0.009880966 -0.008753401 0.006266039 0.016590245 -0.002981035 0.007289965 0.015098975 -0.000417033 -0.007132479 0.016356622 0.001318205 -0.016460739 -0.011519637 0.000984493 0.000445032 -0.004162892 0.001941791 -0.000944447 0.004994982 0.000388415 -0.004822117 0.002255828 -0.000280855 0.005125044 -0.003973468 -0.001421950 0.002059800 0.000934168 0.002070340 0.003457688 0.001233806 -0.002679468 -0.002800552 -0.001991064 0.001960730 0.002459327 -0.001877117 -0.000870911 -0.002681000 -0.006092161 -0.003405417 0.000805782 0.004144431 -0.002599652 0.013693862 0.004263545 -0.000026296 -0.005178916 -0.004478183 0.000622618 0.000120421 0.003636337 0.001722620 0.005899325 0.004738514 -0.001548731 -0.006479114 -0.004296497 -0.000477688 -0.000910217 0.003295767 -0.000155502 0.004704930 -0.001013339 0.002022316 0.007843063 0.000264292 0.002478827 0.000167744 -0.005301252 -0.002380512 0.000582972 -0.003240356 -0.000564066 0.004857365 -0.000115571 0.000545614 -0.002599620 -0.002356472 0.000418226 -0.000890863 0.043380376 0.007573731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1398.29349513816 -1398.29363392934 -0.000138791179 -1398.29363401215 -0.000000082808 -1398.29364609857 -0.000012086417 -1398.29365196891 -0.000005870345 -1398.29364807763 0.000003891278 -1398.29365294106 -0.000004863423 -1398.29365307297 -0.000000131908 -1398.29365307468 -0.000000001717 -1398.29365307489 -0.000000000207 -1398.29365307496 -0.000000000071 -1398.29365307493 0.000000000028 -1398.29365307 12 1.392178860604e+03 -7.077774634612e+03 2.384673690095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277938 IEndB= 277938 NGot= 402653184 MDV= 402477443 LenX= 402477443 LenY= 402391738 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 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 V V V V V V V V V V V V V V V V -100.691692 -14.049980 -14.026737 -13.978287 -9.966273 -9.957488 -9.951521 -9.948020 -9.943997 -9.943494 -9.926061 -9.917078 -9.915916 -9.907401 -9.905624 -9.905407 -9.904393 -9.902478 -9.901996 -9.901244 -9.900073 -9.898182 -9.897986 -9.897333 -9.170748 -6.996443 -6.982751 -6.982546 -0.931204 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1.125868 1.132062 1.144790 1.151241 1.172046 1.194485 1.197492 1.215219 1.221929 1.244745 1.288299 1.297280 1.343013 1.397689 1.421030 1.422570 1.453848 1.460761 1.502214 1.549636 1.581547 5.885613 5.919877 5.921290 8.826799 22.284814 22.385650 22.483545 22.506752 22.521931 22.525533 22.568237 22.576679 22.578116 22.607588 22.621110 22.626778 22.634524 22.641307 22.682639 22.699613 22.755430 22.774471 22.790562 22.808597 31.498035 31.555244 31.596155 217.730620 137.016895 22.044307 22.046838 22.046309 15.954954 15.957006 15.957025 15.953714 15.959078 15.959102 15.953020 15.954420 15.955117 15.955344 15.955018 15.954366 15.954295 15.954252 15.955726 15.954108 15.954105 15.957140 15.953502 15.957130 21.398050 20.479126 20.497510 20.497370 1.783646 1.800944 2.058868 1.962625 1.515594 2.022374 1.804854 1.398227 1.578143 1.672199 1.593433 1.644641 1.812922 1.579019 1.374333 1.591608 1.540910 1.645049 1.424661 1.682071 1.524701 1.348121 1.269344 1.396328 1.522553 1.281634 1.350112 1.250504 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2.242452 1.923131 1.976436 1.656091 2.126167 1.999729 2.016868 1.765015 1.736886 2.056793 1.922321 2.187891 1.954368 1.907013 2.312345 1.848066 2.291831 1.726510 1.678926 2.812813 2.263344 2.081050 1.994279 2.186930 1.910410 2.555299 2.258509 2.312702 2.214230 2.256743 2.502671 2.738410 2.940033 2.491077 3.058763 2.131638 2.146671 2.099623 2.881830 2.385834 2.724933 2.381246 2.257765 2.490843 2.331293 2.898084 2.657296 2.382567 2.526547 2.921866 2.900004 2.802764 2.735827 2.874907 2.871173 2.874844 2.894871 2.904426 2.971471 2.986957 2.907009 2.852116 2.860203 2.665988 2.928370 3.034272 2.881868 2.820208 2.813772 2.588503 2.770826 2.647909 2.693638 2.645495 2.646100 2.698320 3.156831 2.783138 2.908052 2.717552 2.947201 2.852213 2.805501 2.710365 2.865339 2.737292 2.723861 2.747131 2.745319 2.822606 3.011811 2.898650 3.124279 3.490263 2.977486 4.172207 4.106194 16.519798 16.515455 16.580343 34.867194 57.410639 57.410018 57.411688 57.407030 57.409063 57.409608 57.409399 57.407265 57.406566 57.379000 57.398307 57.393510 57.383071 57.395662 57.396376 57.393703 57.400934 57.382711 57.394616 57.385645 80.071420 80.070285 80.068756 561.931348 1.392178860604D+03 PT6414.100S Wed Mar 7 02:59:17 2018 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 Cl N N N 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 H -0.031954 -0.165757 -0.479203 -0.048391 0.466403 -0.406592 -0.379308 0.382101 -0.392222 -0.374750 0.298734 0.056843 -0.412199 -0.433196 0.316059 -0.416633 -0.011989 -0.675731 -0.673188 -0.846277 -0.373681 -0.323350 -0.118801 -0.214423 0.221186 0.217646 0.219010 0.219750 0.227562 0.230651 0.240465 0.245250 0.264598 0.314623 0.219851 0.247800 0.219905 0.212978 0.241384 0.221991 0.215081 0.270249 0.237430 0.261773 0.256210 0.252112 0.00000 -9.95749 -9.95152 -9.94802 -9.94400 -9.94349 -9.92606 -9.91708 -9.91592 -9.90740 -9.90562 -9.90541 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-0.05683 -0.00982 0.02060 -0.11856 -0.02896 -0.00498 -0.09024 0.00500 -0.01748 0.00217 -0.00122 -0.00476 0.00736 -0.00156 0.00079 0.06220 0.00679 0.00089 -0.06381 0.00524 -0.04255 -0.04501 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22403 0.97453 1.01039 1.08611 0.92964 1.78298 1.80258 1.80209 0.22890 0.22799 0.22743 0.67101 0.91397 0.91410 0.59759 0.98881 0.95474 1.15910 0.83117 0.80848 0.72321 0.94049 1.20817 0.94119 0.04084 0.43637 0.06545 1.15914 0.83107 0.82601 0.74796 0.97073 1.15062 0.99873 0.12815 0.46924 0.20217 1.15977 0.83027 0.88365 0.77020 0.96262 0.90476 1.05073 0.02090 0.29885 0.17660 1.17441 0.81406 0.76607 0.32884 0.83305 0.79285 0.93861 -0.09928 0.16669 -0.15870 1.17432 0.81428 0.73338 0.63778 0.90216 0.90002 0.83027 0.17378 0.10791 0.12495 1.17432 0.81428 0.73349 0.63734 0.90117 0.89998 0.83114 0.17279 0.10717 0.12424 1.17432 0.81394 0.75033 0.42072 0.90837 0.80694 0.90172 -0.13508 0.18426 -0.29087 1.17430 0.81404 0.74331 0.54233 0.92181 0.81475 0.90134 0.07927 0.27237 0.12990 1.17430 0.81405 0.74279 0.55057 0.92250 0.81306 0.90364 0.07635 0.27132 0.11937 1.17432 0.81392 0.74393 0.42036 0.88974 0.81463 0.89276 -0.01002 0.21167 -0.20407 1.17444 0.81394 0.77594 0.35218 0.89609 0.81415 0.83033 -0.07868 0.21731 0.12753 1.17439 0.81392 0.75052 0.57778 0.92497 0.76660 0.91667 0.07075 0.24029 0.15804 1.17441 0.81394 0.75146 0.58019 0.92821 0.75363 0.92115 0.11782 0.24125 0.15546 1.17431 0.81397 0.76087 0.29679 0.88074 0.83139 0.88776 -0.14253 0.20836 -0.01795 1.17438 0.81386 0.75012 0.62030 0.91357 0.74090 0.95248 0.01850 0.23519 0.17835 1.17434 0.81394 0.76213 0.39718 0.86662 0.82232 0.91253 -0.03717 0.22330 0.07878 1.17426 0.81437 0.72650 0.68015 0.92511 0.86301 0.91744 0.23155 0.11808 0.21029 1.17425 0.81437 0.72643 0.68047 0.92639 0.86218 0.91734 0.23301 0.11716 0.20967 1.17418 0.81426 0.71961 0.75310 0.93748 0.91710 0.87737 0.25870 0.22164 0.17120 1.17428 0.81412 0.74084 0.54681 0.89224 0.81868 0.93586 0.02688 0.24412 0.18114 1.17437 0.81407 0.75134 0.55593 0.90714 0.76625 0.94282 -0.00820 0.23878 0.18833 1.17450 0.81399 0.74930 0.63820 0.74677 0.84462 0.93690 -0.05252 0.25360 -0.03381 1.17437 0.81413 0.75091 0.51851 0.92890 0.78946 0.90078 0.08927 0.24486 0.01015 0.51631 0.26066 0.51590 0.25725 0.51575 0.25787 0.51636 0.26166 0.51858 0.25537 0.51825 0.25375 0.52012 0.23981 0.51610 0.25062 0.51002 0.22497 0.49130 0.19334 0.51003 0.27183 0.51048 0.25031 0.50886 0.27561 0.50884 0.27511 0.51041 0.24810 0.51007 0.27291 0.50733 0.26023 0.50922 0.22782 0.51225 0.28121 0.51077 0.23005 0.51236 0.23567 0.51174 0.23744 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 Cl N N N 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 H -0.080733 -0.154463 -0.483822 -0.058350 0.443402 -0.398851 -0.395924 0.465357 -0.393414 -0.387954 0.252754 0.076760 -0.393925 -0.437517 0.306275 -0.397656 -0.013961 -0.660756 -0.661268 -0.844648 -0.374958 -0.330833 -0.071553 -0.221341 0.223032 0.226842 0.226380 0.221987 0.226051 0.227999 0.240072 0.233282 0.265006 0.315358 0.218146 0.239215 0.215530 0.216044 0.241493 0.217021 0.232445 0.262954 0.206544 0.259178 0.251974 0.250829 0.00000 3.28865827e+00 -1.50574973e-01 1.13396443e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.3589 -0.3827 2.8822 8.8502 -140.3196 -156.4642 -131.6975 0.5088 -6.1820 0.5987 2.5075 -13.6371 11.1296 0.5088 -6.1820 0.5987 698.3385 30.6934 0.5798 45.0105 3.6395 -13.3417 20.0732 8.3661 1.3585 18.2291 -24249.4960 -520.9714 -1347.8700 103.9419 132.6367 127.5207 -112.9098 -9.9055 -106.7793 -4208.7119 -3795.4037 -335.7261 -41.1508 -7.6464 33.8091 0 -1398.2936531 3.406E-9 7.38E-5 1.8642473,-10.1388429,8.2745956,0.3783073,-4.5961344,0.4451556 C01 [X(C20H22Cl1N3)] 3.2886583 -0.150575 1.1339644 @ -0.000220754 0.000001259 0.000069674 0.000087972 -0.000114149 0.000055756 -0.000016807 -0.000086529 0.000051837 -0.000029007 0.000008340 0.000036758 -0.000186593 0.000061120 -0.000025620 0.000009039 0.000062551 -0.000062378 0.000010453 0.000040708 0.000009657 0.000014448 0.000074952 -0.000027563 0.000005639 0.000005891 0.000001946 -0.000007175 -0.000028961 -0.000021504 0.000145875 0.000033606 -0.000080071 0.000046175 -0.000002873 0.000023399 0.000033617 0.000001642 0.000007886 0.000000807 -0.000030748 0.000023611 0.000085277 0.000042450 0.000027462 -0.000124623 -0.000105807 0.000112661 -0.000023180 0.000015598 -0.000091338 0.000015300 0.000001745 -0.000006365 0.000002478 0.000029631 0.000010951 -0.000090773 0.000162353 -0.000085842 -0.000238003 -0.000023494 0.000105082 0.000056234 -0.000008400 0.000054971 0.000511594 -0.000001839 -0.000161198 -0.000247294 -0.000003828 0.000037789 0.000012916 -0.000016757 0.000001183 0.000002089 0.000012474 0.000023122 0.000052829 -0.000013130 -0.000000033 0.000018768 -0.000006949 -0.000028678 0.000010300 -0.000008872 -0.000024745 -0.000021751 0.000005527 0.000029852 0.000022544 0.000004114 -0.000030462 -0.000004877 -0.000004725 0.000014070 0.000047703 0.000004755 -0.000023983 -0.000049738 0.000062370 -0.000039379 -0.000015269 -0.000001425 0.000016945 0.000001873 -0.000003249 -0.000007081 -0.000024487 0.000007123 -0.000032329 -0.000013940 -0.000026217 0.000013470 0.000005624 -0.000010406 0.000012464 -0.000019306 -0.000003528 -0.000001014 0.000011504 -0.000043719 -0.000032347 -0.000022300 -0.000054132 0.000059590 0.000057771 -0.000022356 0.000009822 0.000021129 0.000012393 -0.000047277 0.000024721 -0.000018447 0.000005863 0.000041200 -0.000010063 0.000013386 317.6870999999998 AuxInfo=1/0/N:18,19,20,6,7,13,14,24,9,10,22,16,21,11,8,23,5,17,15,12,1,4,3,2/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:46ClNNN2C3CCC3C3C3C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;s5;s5;;s3s4s11;s8s9;s8s10;s3;s8s11;s4s15;s6;s7;s11;s15;s17;s1s21;s22s23;s6;s6;s7;s7;s9;s10;s13;s14;s16;s3;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000262927 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H22ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.6870999999998 0 1 AuxInfo=1/0/N:18,19,20,6,7,13,14,24,9,10,22,16,21,11,8,23,5,17,15,12,1,4,3,2/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:46ClNNN2C3CCC3C3C3C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;s5;s5;;s3s4s11;s8s9;s8s10;s3;s8s11;s4s15;s6;s7;s11;s15;s17;s1s21;s22s23;s6;s6;s7;s7;s9;s10;s13;s14;s16;s3;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26827.inp" -scrdir="/scratch/" chk=000262927-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262927 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 35 14 14 14 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 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 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 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 (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| 0.000467 0.000084 0.076835 0.025390 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.311308e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1902.6284572338 292 676 292 90 90 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 46 46 46 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 0 317.6870999999998 AuxInfo=1/0/N:18,19,20,6,7,13,14,24,9,10,22,16,21,11,8,23,5,17,15,12,1,4,3,2/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:46ClNNN2C3CCC3C3C3C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;s5;s5;;s3s4s11;s8s9;s8s10;s3;s8s11;s4s15;s6;s7;s11;s15;s17;s1s21;s22s23;s6;s6;s7;s7;s9;s10;s13;s14;s16;s3;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.477276 0.000000 5.348020 9.319971 0.000000 6.009955 8.627334 2.284903 0.000000 13.079847 1.398180 7.940118 7.236513 0.000000 15.266981 1.476885 9.998227 9.586783 2.510600 0.000000 15.340045 1.477278 10.328737 9.377776 2.510737 2.515037 0.000000 10.168700 4.311471 5.093613 4.356235 2.913323 5.237601 5.241295 0.000000 12.343252 2.473454 7.083191 6.742870 1.434426 2.928872 3.832965 2.478819 0.000000 12.431283 2.473994 7.516589 6.458082 1.434725 3.833546 2.928331 2.483865 2.441724 0.000000 7.752245 6.799344 2.525562 2.522351 5.416896 7.531201 7.809494 2.586013 4.622821 5.035466 0.000000 6.336226 8.152369 1.415160 1.357500 6.757038 8.952256 9.075561 3.854575 6.043985 6.212912 1.465879 0.000000 10.943295 3.756904 5.683340 5.419172 2.476075 4.330407 4.985787 1.429430 1.403002 2.813192 3.232832 4.656851 0.000000 11.042560 3.751328 6.212658 5.061532 2.468496 4.978001 4.328478 1.429577 2.801692 1.400765 3.795862 4.872520 2.423174 0.000000 4.073318 10.428186 1.397867 2.337082 9.033233 11.199954 11.343459 6.130165 8.280039 8.462753 3.678989 2.277829 6.881245 7.099113 0.000000 8.718293 5.769947 3.747451 2.912492 4.372026 6.681879 6.646886 1.461190 3.849891 3.788727 1.382747 2.433175 2.574846 2.479530 4.697637 0.000000 4.625008 10.014973 2.246610 1.403251 8.621014 10.940748 10.780790 5.725018 8.066686 7.860872 3.635465 2.202284 6.711661 6.463851 1.441416 4.268569 0.000000 15.632137 2.531644 10.425178 10.055281 3.358757 1.547343 3.402663 5.833430 3.499609 4.662409 8.031547 9.418791 4.819297 5.704481 11.615478 7.221875 11.378886 0.000000 15.723384 2.531509 10.761840 9.794220 3.347108 3.408138 1.547237 5.806694 4.656740 3.486986 8.278078 9.515243 5.698721 4.798654 11.758019 7.141317 11.182978 4.625712 0.000000 8.256083 6.898224 2.935207 3.848587 5.608923 7.355425 8.090867 3.217055 4.537664 5.587210 1.521300 2.554679 3.228436 4.582173 4.313998 2.578105 4.709327 7.846191 8.548011 0.000000 2.785162 11.807292 2.569120 3.675852 10.415390 12.538987 12.744048 7.521114 9.616278 9.868773 5.026939 3.669618 8.213873 8.507049 1.408666 6.098197 2.503286 12.928443 13.150389 5.471458 0.000000 4.118372 11.102424 3.589187 2.554288 9.724145 12.109517 11.757522 6.881859 9.281652 8.845133 4.989587 3.593021 7.962147 7.451113 2.467799 5.456053 1.415047 12.537818 12.135674 6.120103 2.903720 0.000000 1.829518 12.691393 3.747443 4.181409 11.293282 13.522806 13.526874 8.380605 10.606994 10.613870 6.025390 4.580489 9.214183 9.222402 2.380515 6.924173 2.795865 13.912122 13.916493 6.681143 1.407329 2.449905 0.000000 2.795513 12.403119 4.165153 3.782086 11.014783 13.356814 13.108842 8.135490 10.487524 10.189760 6.039016 4.580737 9.133142 8.791441 2.800231 6.685678 2.429389 13.762708 13.483953 6.978046 2.491908 1.410494 1.419360 0.000000 16.232106 2.098578 10.960283 10.515767 3.350300 1.106535 2.558849 6.160906 3.944042 4.526416 8.483065 9.903502 5.330937 5.769560 12.159872 7.611820 11.880142 2.179709 3.117391 8.299080 13.504134 13.033641 14.481351 14.295620 0.000000 14.824478 2.119672 9.498184 9.311487 2.676014 1.105718 3.365889 5.022073 2.640494 4.059364 7.095612 8.550798 3.958248 5.009021 10.760341 6.408157 10.626546 2.191145 3.996656 6.728260 12.062963 11.861713 13.118425 13.055231 1.767387 0.000000 14.950381 2.120685 10.105410 8.950864 2.683084 3.363790 1.105814 5.044650 4.061153 2.647027 7.624982 8.791700 5.025450 3.969995 11.025634 6.366698 10.348749 3.986614 2.190739 8.101970 12.432875 11.236873 13.125904 12.613325 3.585950 4.208093 0.000000 16.293191 2.098060 11.254981 10.345437 3.353552 2.555348 1.106414 6.173018 4.527046 3.946303 8.734894 10.021001 5.780181 5.333880 12.289776 7.596119 11.746299 3.107935 2.180573 8.953047 13.685974 12.727581 14.484110 14.076353 2.332677 3.583927 1.767221 0.000000 12.949896 2.730842 7.650880 7.555723 2.198726 2.592248 4.199919 3.450731 1.093681 3.444708 5.301259 6.740714 2.148093 3.893931 8.911018 4.719788 8.828404 2.938860 5.086886 4.948525 10.197313 10.090021 11.261374 11.241080 3.636572 2.093632 4.606313 4.681861 0.000000 13.097418 2.734949 8.353175 7.095988 2.201242 4.205304 2.592357 3.455767 3.446592 1.093460 5.930795 7.006565 3.906109 2.149043 9.209737 4.628344 8.488830 5.079036 2.949528 6.586553 10.616618 9.363048 11.271047 10.739982 4.692426 4.619061 2.083399 3.633181 4.372933 0.000000 10.545850 4.615943 5.252327 5.402492 3.447822 4.933775 5.937052 2.190765 2.144172 3.904892 3.032481 4.441280 1.093638 3.425870 6.532035 2.842865 6.575401 5.252916 6.680252 2.627495 7.789067 7.897116 8.887180 8.961075 5.960473 4.412498 6.030582 6.653777 2.430450 4.998010 0.000000 10.702861 4.626639 6.204878 4.714867 3.452741 5.945144 4.950200 2.178660 3.898830 2.155050 4.007353 4.809454 3.421613 1.097219 6.908842 2.662587 6.088850 6.684505 5.268013 5.055205 8.305356 6.923770 8.875924 8.302597 6.666191 6.036378 4.432536 5.976967 4.990916 2.449790 4.342846 0.000000 8.442190 6.268071 3.937942 2.438441 4.898162 7.332155 6.950113 2.169755 4.631134 4.032902 2.089039 2.523318 3.484102 2.638997 4.591739 1.099914 3.839980 7.866786 7.409246 3.517293 5.993161 4.838820 6.615755 6.164759 8.227249 7.181332 6.514605 7.921947 5.580189 4.677055 3.872834 2.370751 0.000000 5.701777 9.441174 1.017354 3.256316 8.096809 9.981801 10.549465 5.378553 7.105447 7.840902 2.823890 2.171012 5.731468 6.617400 2.161299 4.179782 3.238764 10.388134 10.990691 2.672518 2.959813 4.535178 4.301293 4.952245 10.943952 9.390658 10.421486 11.443995 7.547092 8.747234 5.140509 6.754240 4.591320 0.000000 16.205795 2.806890 11.086023 10.528020 3.784089 2.197175 3.217690 6.354103 4.213483 4.896093 8.669769 10.008269 5.506849 6.030063 12.213733 7.745805 11.869876 1.105052 4.561255 8.636207 13.548024 12.957941 14.461819 14.221177 2.535851 3.110600 3.656172 2.653560 3.845329 5.115212 6.039688 6.914452 8.271621 11.125317 0.000000 14.775068 2.821693 9.623754 9.305633 3.192573 2.201368 3.894592 5.239922 3.010473 4.458584 7.299363 8.652647 4.172545 5.293694 10.801277 6.548324 10.594965 1.103831 5.214124 7.123370 12.092045 11.758126 13.076377 12.953061 3.105505 2.565722 4.265644 3.806402 2.417949 5.042863 4.496920 6.297236 7.213582 9.582760 1.784410 0.000000 16.324296 3.477865 11.082760 10.886820 4.316770 2.195169 4.321893 6.696128 4.272388 5.678047 8.752579 10.161679 5.559198 6.684721 12.320686 8.055339 12.181287 1.106045 5.394995 8.405731 13.598181 13.383671 14.640230 14.569675 2.516601 2.524035 5.007000 3.909244 3.502975 6.121221 5.841919 7.696250 8.773396 10.958950 1.789936 1.792250 0.000000 16.461023 3.477521 11.619242 10.505026 4.307331 4.326250 2.194560 6.674920 5.672724 4.260695 9.157118 10.332476 6.681337 5.542346 12.551694 7.961503 11.888379 5.392334 1.105955 9.526216 13.948684 12.761449 14.645754 14.131670 3.918603 5.016172 2.522247 2.517910 6.125428 3.507778 7.691660 5.858174 8.117042 11.905355 5.137605 6.029463 6.149180 0.000000 14.879880 2.820566 9.999621 8.994367 3.174877 3.900297 2.200659 5.197227 4.449363 2.990422 7.567525 8.750669 5.281024 4.141017 10.957751 6.438674 10.364589 5.214566 1.103722 7.903573 12.340666 11.297661 13.080748 12.637151 3.815691 4.277001 2.564780 3.105611 5.054186 2.435157 6.296153 4.509616 6.663058 10.262813 5.287602 5.639996 6.033298 1.791890 0.000000 16.250310 2.807474 11.181656 10.403322 3.770355 3.226922 2.197354 6.316420 4.890493 4.199729 8.705508 10.005970 6.019237 5.480184 12.250377 7.675981 11.780899 4.566887 1.105053 8.795268 13.624046 12.801433 14.464651 14.118377 2.666164 3.670634 3.110496 2.536521 5.131696 3.859746 6.910170 6.052863 8.063264 11.321434 4.633708 5.293246 5.146552 1.790070 1.784987 0.000000 8.416410 7.120541 3.249924 4.359553 5.882988 7.437884 8.393592 3.686876 4.663048 6.030616 2.200407 3.073832 3.411814 5.113600 4.608549 3.175516 5.120762 7.721013 9.012739 1.108777 5.666032 6.518825 6.915831 7.300362 8.437603 6.811111 8.409986 9.166719 4.896080 7.078829 2.542445 5.680493 4.109352 2.833847 8.526926 6.900723 8.209822 10.009925 8.474422 9.243835 0.000000 9.277175 6.104697 3.966831 4.636361 4.885266 6.492135 7.331660 2.899462 3.803274 5.010925 2.170801 3.442009 2.648112 4.197826 5.325460 2.747407 5.621603 7.104873 7.713361 1.101728 6.498464 7.013340 7.691661 7.936738 7.385373 5.798019 7.459679 8.187055 4.172439 6.023610 2.133194 4.821618 3.796286 3.706775 7.944071 6.481858 7.632650 8.727209 7.089422 7.873814 1.784463 0.000000 7.726721 7.829477 2.628777 4.031060 6.561234 8.257524 9.008495 4.179972 5.516583 6.503390 2.183804 2.708661 4.255267 5.471983 3.985556 3.407254 4.632366 8.819381 9.348842 1.107113 4.982614 6.027329 6.262506 6.722487 9.154754 7.560674 9.054222 9.895194 5.891099 7.464629 3.662461 5.846788 4.211646 2.136565 9.645115 8.133605 9.332517 10.327809 8.645681 9.546440 1.789242 1.769745 0.000000 2.917359 12.266010 2.956698 4.543969 10.890924 12.893174 13.285161 8.048186 9.986141 10.461285 5.480755 4.268945 8.590543 9.136479 2.207303 6.681617 3.507940 13.263818 13.696232 5.636593 1.093182 3.996658 2.184332 3.478619 13.861233 12.342485 13.045257 14.208188 10.474471 11.268900 8.050792 9.034359 6.726921 2.973570 13.946046 12.418020 13.862675 14.543570 12.904164 14.100876 5.732837 6.658022 5.012926 0.000000 4.980484 11.023963 4.428732 2.873727 9.678058 12.124218 11.553390 6.946063 9.387069 8.681775 5.395868 4.130860 8.137260 7.316240 3.464819 5.597584 2.182896 12.561530 11.914544 6.681780 3.997313 1.093594 3.448300 2.185032 13.019776 11.967903 10.952260 12.521973 10.263356 9.087627 8.207068 6.661151 4.802637 5.420276 12.898002 11.815143 13.464119 12.460177 11.076969 12.650427 7.125067 7.494246 6.709777 5.090238 0.000000 2.898346 13.281366 5.257766 4.713328 11.903782 14.283240 13.920197 9.057295 11.441577 11.013422 7.063685 5.617756 10.107015 9.622205 3.893213 7.624098 3.429300 14.683974 14.280442 8.052082 3.464718 2.180475 2.176973 1.093618 15.212410 14.022059 13.373377 14.888515 12.223708 11.499636 9.978209 9.057039 7.017168 6.041916 15.098996 13.878194 15.517736 14.878256 13.424558 14.954836 8.377189 8.997876 7.807307 4.357028 2.529928 0.000000 C20H22ClN3 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 0 317.6870999999998 AuxInfo=1/0/N:18,19,20,6,7,13,14,24,9,10,22,16,21,11,8,23,5,17,15,12,1,4,3,2/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:46ClNNN2C3CCC3C3C3C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;s5;s5;;s3s4s11;s8s9;s8s10;s3;s8s11;s4s15;s6;s7;s11;s15;s17;s1s21;s22s23;s6;s6;s7;s7;s9;s10;s13;s14;s16;s3;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8935096 0.0545253 0.0523888 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= 18528 NPrTT= 93234 LenC2= 13729 LenP2D= 42356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.14D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 261 261 261 261 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1397.88220456364 -1397.97447459486 -0.092270031222 -1398.19047460591 -0.216000011049 -1397.30301056811 0.887464037804 -1398.18484457393 -0.881834005826 -1398.29229760116 -0.107453027222 -1398.29317022716 -0.000872626007 -1398.29332025321 -0.000150026046 -1398.29335668850 -0.000036435288 -1398.29336343737 -0.000006748872 -1398.29359951946 -0.000236082089 -1398.29360718669 -0.000007667232 -1398.29360504785 0.000002138841 -1398.29360752098 -0.000002473128 -1398.29360758808 -0.000000067098 -1398.29360758840 -0.000000000324 -1398.29360758848 -0.000000000084 -1398.29360758856 -0.000000000081 -1398.29360759 18 1.392179252352e+03 -7.077775450703e+03 2.384674133529e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278422 IEndB= 278422 NGot= 402653184 MDV= 402476959 LenX= 402476959 LenY= 402391254 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652428 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= 620000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 2.66D+03 4.70D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 4.45D+02 4.05D+00. 138 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.56D+00 1.82D-01. 138 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 1.29D-03 4.43D-03. 92 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 1.91D-07 3.14D-05. 14 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 1.70D-11 3.84D-07. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 3.86D-15 9.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 660 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 684.178 -1.951 226.402 0.390 -14.111 129.577 1196.926 -15.567 467.069 5.745 -51.562 207.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6050.500S Wed Mar 7 03:24:49 2018 -100.69169 -14.04999 -14.02673 -13.97828 -9.96627 -9.95748 -9.95150 -9.94802 -9.94399 -9.94349 -9.92606 -9.91707 -9.91590 -9.90740 -9.90562 -9.90540 -9.90439 -9.90247 -9.90199 -9.90123 -9.90006 -9.89819 -9.89797 -9.89734 -9.17074 -6.99644 -6.98275 -6.98254 -0.93120 -0.87414 -0.80197 -0.79622 -0.77324 -0.75107 -0.72952 -0.71037 -0.69795 -0.67925 -0.67336 -0.65894 -0.64919 -0.62179 -0.58973 -0.58673 -0.57358 -0.55801 -0.54485 -0.53476 -0.51779 -0.50126 -0.48204 -0.46976 -0.45194 -0.45093 -0.42537 -0.41734 -0.41344 -0.40645 -0.40158 -0.39941 -0.39595 -0.39251 -0.38657 -0.37863 -0.37624 -0.37235 -0.36632 -0.36018 -0.35104 -0.34127 -0.33880 -0.33342 -0.33148 -0.32696 -0.32592 -0.32098 -0.31728 -0.31349 -0.30570 -0.28970 -0.27755 -0.27566 -0.26189 -0.25907 -0.22695 -0.22465 -0.21249 -0.20616 -0.19021 -0.15712 -0.07536 -0.03556 -0.03160 -0.01547 -0.00629 0.00628 0.04323 0.05824 0.06655 0.07640 0.08257 0.08845 0.09860 0.09927 0.10905 0.11007 0.11458 0.11556 0.11795 0.12655 0.13402 0.13666 0.13857 0.14230 0.14777 0.15152 0.15396 0.15698 0.16146 0.16306 0.16766 0.17051 0.17681 0.17976 0.19081 0.19190 0.19773 0.19776 0.20968 0.21541 0.22093 0.22587 0.23199 0.23616 0.24079 0.24368 0.25548 0.26462 0.26911 0.27286 0.27451 0.27884 0.28028 0.28566 0.29456 0.30153 0.30381 0.31250 0.31942 0.32232 0.32561 0.33182 0.33183 0.33589 0.34186 0.34652 0.35675 0.36269 0.36533 0.36693 0.37110 0.37706 0.38045 0.38661 0.38758 0.38988 0.40008 0.40566 0.40700 0.40996 0.41213 0.42128 0.42315 0.42731 0.43077 0.44109 0.44280 0.44932 0.45461 0.46022 0.46475 0.47375 0.47672 0.48344 0.49689 0.49881 0.50743 0.52766 0.53134 0.53420 0.54825 0.55225 0.58118 0.58783 0.58952 0.60182 0.60786 0.61471 0.62600 0.63738 0.64520 0.66191 0.66730 0.67402 0.67921 0.69985 0.70485 0.71176 0.72419 0.73800 0.76599 0.78554 0.79885 0.80691 0.83167 0.84610 0.87006 0.87337 0.87637 0.89680 0.90927 0.92175 0.93520 0.95024 0.95610 0.96141 0.96393 0.98600 0.99667 0.99966 1.01808 1.03362 1.04118 1.05005 1.06439 1.07114 1.08110 1.08705 1.09601 1.09894 1.10295 1.10942 1.12157 1.12587 1.13209 1.14479 1.15124 1.17209 1.19450 1.19752 1.21522 1.22194 1.24476 1.28828 1.29726 1.34299 1.39768 1.42100 1.42255 1.45382 1.46073 1.50219 1.54961 1.58149 5.88562 5.91988 5.92130 8.82681 22.28482 22.38566 22.48355 22.50676 22.52194 22.52554 22.56825 22.57669 22.57812 22.60759 22.62112 22.62679 22.63453 22.64131 22.68264 22.69962 22.75544 22.77447 22.79057 22.80861 31.49803 31.55525 31.59616 217.73063 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 Cl N N N 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 H -0.080731 -0.154243 -0.483732 -0.058289 0.443610 -0.398921 -0.396113 0.465458 -0.393416 -0.387995 0.253029 0.076580 -0.394032 -0.437536 0.306313 -0.397797 -0.014011 -0.660773 -0.661272 -0.844839 -0.374975 -0.330875 -0.071543 -0.221392 0.223049 0.226791 0.226368 0.222030 0.226005 0.227972 0.240054 0.233277 0.265047 0.315368 0.218158 0.239203 0.215533 0.216051 0.241484 0.217031 0.232477 0.262988 0.206572 0.259199 0.251998 0.250841 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 Cl N N N C C C C C C C C C C C C C C C C C C C C -0.080731 -0.154243 -0.168364 -0.058289 0.443610 0.050919 0.052285 0.465458 -0.167410 -0.160023 0.253029 0.076580 -0.153978 -0.204260 0.306313 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24.4288 32.7537 50.1030 63.0527 81.9332 91.9409 95.8179 103.7456 127.9603 150.1114 158.6212 178.7246 208.8561 211.0342 215.6490 250.5958 267.0163 292.1194 303.2097 325.0414 333.9921 341.4275 385.5164 393.0400 408.5523 428.9137 433.8291 434.8336 492.3308 501.6962 519.3622 538.8652 546.4699 582.8661 593.7036 600.2303 632.7972 673.8888 678.3867 705.4486 720.4658 741.2042 752.2843 783.9815 787.2692 803.5853 806.3398 813.5150 820.3285 831.9539 847.9485 892.7434 899.6447 921.7343 924.1196 931.1898 944.4498 950.9333 961.1065 987.9992 998.9337 1016.5731 1036.9114 1046.4420 1073.2366 1076.3032 1094.4851 1095.4149 1121.2243 1135.4016 1161.2416 1201.5875 1204.6670 1214.8375 1222.0564 1240.2613 1262.1078 1269.3364 1284.2707 1289.2134 1314.8387 1325.7572 1341.1401 1351.1278 1354.7971 1381.9599 1385.4371 1385.9447 1387.8338 1397.4162 1404.6223 1438.9463 1443.7733 1459.4624 1466.3562 1467.4375 1471.9011 1476.4568 1482.0541 1491.8613 1493.4733 1503.8862 1513.6706 1526.9812 1542.7276 1584.4547 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