Gaussian 09 GINC-KIMIK2030 CBGUSER 000282401 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.2374999999998 0 1 AuxInfo=1/0/N:24,16,23,17,20,22,18,21,12,15,19,14,5,10,7,9,11,8,4,13,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1/rA:44O1NNCCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s2s7;s6;s3s6;s3s9;s7;s1s2;s8;s9;s10;s12;s14s17;s11;s15;s13;s19s20;s21;s23;s4;s5;s5;s3;s12;s14;s15;s16;s16;s16;s17;s19;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20444.inp" -scrdir="/scratch/" chk=000282401.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 000282401 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 12 12 13 14 14 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 24 24 13 4 8 13 10 11 28 5 6 25 7 26 27 9 10 8 12 14 11 15 16 19 17 29 21 18 30 20 31 32 33 34 18 35 37 22 36 22 38 23 39 40 24 41 42 43 44 1.2237 1.5155 1.4315 1.4117 1.4128 1.4108 1.0017 1.5628 1.4896 1.12 1.4993 1.1046 1.1055 1.446 1.3927 1.4262 1.3829 1.3912 1.4357 1.4054 1.4753 1.4055 1.4084 1.0869 1.481 1.4048 1.0931 1.387 1.0871 1.1056 1.0964 1.106 1.3943 1.0873 1.0897 1.3864 1.0847 1.4166 1.0885 1.3399 1.091 1.0891 1.4867 1.0977 1.1003 1.1012 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 10 10 11 2 2 2 5 5 6 4 4 4 7 7 26 4 4 9 5 5 8 2 2 7 6 6 11 3 3 6 3 3 9 7 7 17 1 1 2 8 8 18 9 9 20 10 10 10 32 32 33 12 12 18 14 14 17 11 11 22 15 15 22 13 13 23 19 19 20 21 21 24 23 23 23 42 42 43 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 8 13 13 11 28 28 5 6 25 6 25 25 7 26 27 26 27 27 9 10 10 8 12 12 7 14 14 11 15 15 6 16 16 9 19 19 17 29 29 2 21 21 18 30 30 20 31 31 32 33 34 33 34 34 18 35 35 17 37 37 22 36 36 22 38 38 23 39 39 20 40 40 24 41 41 42 43 44 43 44 44 109.5496 125.8229 124.6238 108.5839 125.9229 125.4854 104.7655 112.1104 107.7691 111.7584 110.1109 110.1381 104.9751 110.8874 111.3368 111.4295 111.9743 106.3419 124.3095 128.0397 107.6435 110.3943 129.407 120.1985 109.9823 128.7322 121.2847 107.1834 133.9119 118.9047 109.1441 120.7737 130.0769 107.4448 130.3261 122.229 118.7359 121.0022 120.2617 119.3117 123.3056 117.3718 117.7344 120.8253 121.439 118.7701 120.148 121.0818 110.9112 114.1088 110.9918 107.5794 105.54 107.2648 120.7237 119.2869 119.9891 121.3226 118.8416 119.8357 117.1374 121.1464 121.7162 121.4983 119.9007 118.6008 120.069 117.5167 122.3838 121.4606 119.8051 118.7344 123.629 121.003 115.368 111.1674 110.8724 113.3264 106.9867 107.1854 106.9847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 8 8 8 13 13 13 4 4 13 13 4 4 8 8 11 11 28 28 10 10 28 28 2 2 2 6 6 6 25 25 25 2 2 5 5 25 25 4 4 26 26 27 27 4 4 10 10 4 4 9 9 5 5 12 12 5 5 8 8 2 2 7 7 6 6 15 15 6 6 11 11 3 3 3 6 6 6 3 3 9 9 7 7 29 29 1 1 2 2 8 8 30 30 9 9 31 31 12 12 35 35 11 11 36 36 15 15 38 38 13 13 39 39 21 21 21 41 41 41 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 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 4 4 4 4 4 4 8 8 8 8 13 13 13 13 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 19 19 19 19 17 17 17 17 21 21 21 21 18 18 18 18 20 20 20 20 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 5 6 25 5 6 25 7 14 7 14 1 21 1 21 6 16 6 16 9 19 9 19 7 26 27 7 26 27 7 26 27 9 10 9 10 9 10 8 12 8 12 8 12 11 15 11 15 3 16 3 16 2 14 2 14 17 29 17 29 18 30 18 30 3 19 3 19 20 31 20 31 32 33 34 32 33 34 22 36 22 36 18 35 18 35 23 39 23 39 17 37 17 37 22 38 22 38 14 37 14 37 20 40 20 40 19 40 19 40 24 41 24 41 42 43 44 42 43 44 -5.6989 115.6912 -122.948 174.9829 -63.627 57.7338 3.7767 -176.5558 -176.8951 2.7724 176.5452 -4.6172 -2.6741 176.1635 0.085 179.334 -178.9438 0.3052 -0.0037 179.9444 179.0304 -1.0215 5.3938 -115.0622 126.7484 -116.2275 123.3165 5.1271 121.0268 0.5708 -117.6186 133.6414 -47.4629 -109.078 69.8177 13.6522 -167.4521 -3.435 176.7187 116.6616 -63.1846 -124.3708 55.783 179.2142 -0.7681 0.1268 -179.8555 -179.1737 1.6696 -0.1308 -179.2876 -0.0896 -179.7861 179.773 0.0764 179.8382 0.0153 0.005 -179.818 -179.6725 -0.0869 -0.0381 179.5475 -0.075 179.9718 179.9104 -0.0428 -179.9503 0.1861 0.069 -179.7946 -104.3656 17.3166 138.647 74.7072 -163.6106 -42.2802 -179.9436 0.0163 -0.0022 179.9578 -0.1232 -179.9154 179.7011 -0.091 25.7391 -152.3036 -153.0481 28.9092 -0.0813 179.8388 -179.6641 0.256 -0.0531 -179.9261 179.8092 -0.0638 0.1646 -179.7547 179.9553 0.036 0.0201 179.9619 -179.9396 0.0023 0.0076 -179.9349 179.8821 -0.0604 -179.1183 0.8597 -1.1739 178.8041 -120.8112 120.3111 -0.0127 59.2097 -59.668 -179.9918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 15081 LenP2D= 47773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.32D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00405 0.00576 0.00766 0.00956 0.01032 0.01323 0.01422 0.01431 0.01513 0.01555 0.01633 0.01714 0.01726 0.01760 0.01761 0.01951 0.01992 0.02046 0.02050 0.02077 0.02082 0.02089 0.02119 0.02136 0.02143 0.02162 0.02177 0.02187 0.02577 0.02886 0.03658 0.04020 0.04507 0.05018 0.05295 0.05948 0.06463 0.07156 0.07322 0.07363 0.07441 0.08224 0.09037 0.14153 0.14809 0.15852 0.15988 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16012 0.16040 0.16042 0.16198 0.16367 0.20894 0.21871 0.22004 0.22042 0.22188 0.22334 0.22696 0.22825 0.24034 0.24125 0.24414 0.24590 0.24819 0.25092 0.25374 0.25571 0.26184 0.29605 0.31731 0.31832 0.32978 0.33079 0.33108 0.33198 0.33570 0.33666 0.33690 0.33800 0.33907 0.33953 0.34130 0.34160 0.34458 0.34675 0.34860 0.34931 0.35001 0.35104 0.35164 0.35209 0.35321 0.35609 0.35740 0.36914 0.37163 0.38434 0.40308 0.41631 0.41889 0.42029 0.42464 0.42699 0.44021 0.44728 0.45440 0.45694 0.46343 0.46866 0.47528 0.47649 0.49244 0.50426 0.57484 0.78011 RFO step: Lambda=-4.72643619D-08. 1 2 3 0.00154816 0.00000102 0.00000000 0.00000102 0.00000088 0.00000088 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.41387 2.86148 2.69841 2.65236 2.65927 2.64260 1.92404 2.97219 2.86135 2.08972 2.86851 2.09088 2.08477 2.74666 2.64991 2.68400 2.65329 2.67453 2.72103 2.68580 2.84380 2.66612 2.68064 2.07147 2.82026 2.67619 2.06017 2.66317 2.07207 2.09077 2.08919 2.08271 2.67357 2.07010 2.07109 2.66594 2.07088 2.69469 2.07061 2.57399 2.06809 2.07037 2.84543 2.07938 2.09383 2.09357 2.08559 1.92550 2.17711 2.18054 1.92533 2.16584 2.19193 1.81432 1.98546 1.88865 1.98777 1.90346 1.88096 1.82265 1.93227 1.92864 1.93320 1.97269 1.87522 2.16380 2.24498 1.87409 1.92210 2.25758 2.10320 1.91903 2.25139 2.11274 1.87409 2.33629 2.07279 1.88903 2.09726 2.29632 1.86221 2.28193 2.13904 2.08004 2.10114 2.10199 2.11118 2.12953 2.04244 2.05617 2.09535 2.13165 2.07665 2.11177 2.09474 1.94783 1.94082 1.94501 1.88079 1.86618 1.87962 2.09311 2.09454 2.09553 2.12104 2.07421 2.08794 2.04988 2.12396 2.10935 2.11497 2.08880 2.07941 2.09797 2.09034 2.09473 2.11303 2.08585 2.08431 2.18382 2.04188 2.05748 1.93301 1.93206 1.95712 1.85433 1.89253 1.89119 -0.17283 1.99878 -2.19475 2.96029 -1.15129 0.93837 0.08679 -3.04865 -3.04630 0.10144 3.11703 -0.03397 -0.03426 3.09793 0.00533 3.11446 -3.12252 -0.01338 -0.00065 3.14153 3.12693 -0.01407 0.18739 -1.89395 2.31378 -1.98273 2.21912 0.14366 2.19886 0.11752 -1.95793 2.51632 -0.65587 -1.69186 1.41913 0.42231 -2.74988 -0.14785 3.02098 1.93286 -1.18150 -2.24496 0.92387 3.12385 -0.02326 0.00731 -3.13981 -3.12271 0.05639 -0.00771 -3.11179 0.04374 -3.10343 -3.12229 0.01372 3.10500 -0.03054 -0.00692 3.14073 3.12490 -0.02206 -0.00995 3.12627 -0.00408 3.13698 -3.14113 -0.00007 -3.13223 0.01736 0.00335 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0.00053 0.00057 0.00038 0.00069 0.00050 -0.00090 -0.00106 -0.00094 -0.00110 -0.00100 -0.00115 -0.00012 -0.00008 0.00003 0.00007 0.00006 0.00054 -0.00011 0.00038 0.00030 0.00000 0.00045 0.00014 0.00016 0.00021 -0.00001 0.00003 -0.00055 -0.00077 -0.00019 -0.00041 0.00006 0.00010 0.00003 0.00007 -0.00011 -0.00011 -0.00007 -0.00007 0.00147 0.00138 0.00152 0.00094 0.00085 0.00099 0.00003 0.00000 -0.00003 -0.00005 -0.00007 -0.00006 -0.00012 -0.00011 0.00041 0.00046 0.00028 0.00033 0.00011 0.00010 0.00033 0.00032 0.00004 0.00002 0.00004 0.00002 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00025 0.00010 0.00020 0.00006 -0.00120 -0.00128 -0.00116 -0.00105 -0.00113 -0.00101 2.41386 2.86167 2.69853 2.65232 2.65932 2.64265 1.92402 2.97206 2.86130 2.08971 2.86840 2.09092 2.08477 2.74664 2.64994 2.68404 2.65330 2.67449 2.72099 2.68579 2.84371 2.66613 2.68063 2.07145 2.82023 2.67620 2.06016 2.66315 2.07207 2.09083 2.08916 2.08272 2.67356 2.07010 2.07108 2.66592 2.07087 2.69470 2.07060 2.57395 2.06809 2.07037 2.84539 2.07936 2.09382 2.09359 2.08561 1.92535 2.17712 2.18068 1.92532 2.16593 2.19185 1.81427 1.98548 1.88857 1.98763 1.90351 1.88114 1.82265 1.93224 1.92867 1.93318 1.97281 1.87513 2.16370 2.24508 1.87409 1.92208 2.25763 2.10316 1.91901 2.25137 2.11278 1.87413 2.33625 2.07279 1.88900 2.09703 2.29656 1.86220 2.28195 2.13904 2.08002 2.10113 2.10202 2.11126 2.12942 2.04246 2.05616 2.09531 2.13171 2.07667 2.11171 2.09478 1.94772 1.94089 1.94533 1.88074 1.86603 1.87952 2.09316 2.09457 2.09546 2.12101 2.07430 2.08788 2.04988 2.12392 2.10939 2.11495 2.08881 2.07942 2.09805 2.09024 2.09476 2.11304 2.08586 2.08429 2.18376 2.04204 2.05739 1.93311 1.93211 1.95717 1.85433 1.89248 1.89104 -0.17380 1.99761 -2.19573 2.95903 -1.15274 0.93710 0.08725 -3.04787 -3.04556 0.10251 3.11767 -0.03319 -0.03394 3.09837 0.00548 3.11420 -3.12263 -0.01391 -0.00078 3.14135 3.12708 -0.01397 0.18849 -1.89281 2.31503 -1.98154 2.22035 0.14500 2.19987 0.11857 -1.95678 2.51705 -0.65534 -1.69128 1.41952 0.42300 -2.74938 -0.14875 3.01992 1.93191 -1.18261 -2.24595 0.92271 3.12373 -0.02335 0.00734 -3.13974 -3.12266 0.05694 -0.00782 -3.11142 0.04404 -3.10343 -3.12185 0.01387 3.10516 -0.03034 -0.00693 3.14076 3.12434 -0.02284 -0.01014 3.12586 -0.00402 3.13708 -3.14110 0.00000 -3.13235 0.01725 0.00327 -3.13032 -1.72580 0.37487 2.47238 1.37405 -2.80846 -0.71096 3.13846 -0.00235 -0.00252 3.13986 -0.00321 -3.14026 3.13229 -0.00476 0.04997 -3.07368 -3.08225 0.07729 -0.00011 3.14128 -3.13599 0.00540 -0.00404 3.14138 3.12962 -0.00814 0.00679 -3.13459 -3.13934 0.00246 0.00178 -3.14150 -3.14059 -0.00069 0.00149 -3.13841 3.13927 -0.00063 -3.14126 -0.00135 -0.01766 3.12225 -2.10291 2.12803 0.01384 1.04038 -1.01187 -3.12606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.005731 0.001548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.113054e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 12 12 13 14 14 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 24 24 13 4 8 13 10 11 28 5 6 25 7 26 27 9 10 8 12 14 11 15 16 19 17 29 21 18 30 20 31 32 33 34 18 35 37 22 36 22 38 23 39 40 24 41 42 43 44 1.2774 1.5142 1.4279 1.4036 1.4072 1.3984 1.0182 1.5728 1.5142 1.1058 1.5179 1.1064 1.1032 1.4535 1.4023 1.4203 1.4041 1.4153 1.4399 1.4213 1.5049 1.4109 1.4185 1.0962 1.4924 1.4162 1.0902 1.4093 1.0965 1.1064 1.1055 1.1021 1.4148 1.0954 1.096 1.4108 1.0959 1.426 1.0957 1.3621 1.0944 1.0956 1.5057 1.1004 1.108 1.1079 1.1036 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 10 10 11 2 2 2 5 5 6 4 4 4 7 7 26 4 4 9 5 5 8 2 2 7 6 6 11 3 3 6 3 3 9 7 7 17 1 1 2 8 8 18 9 9 20 10 10 10 32 32 33 12 12 18 14 14 17 11 11 22 15 15 22 13 13 23 19 19 20 21 21 24 23 23 23 42 42 43 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 8 13 13 11 28 28 5 6 25 6 25 25 7 26 27 26 27 27 9 10 10 8 12 12 7 14 14 11 15 15 6 16 16 9 19 19 17 29 29 2 21 21 18 30 30 20 31 31 32 33 34 33 34 34 18 35 35 17 37 37 22 36 36 22 38 38 23 39 39 20 40 40 24 41 41 42 43 44 43 44 44 110.323 124.7391 124.9359 110.3132 124.0935 125.5882 103.9526 113.7586 108.2118 113.8907 109.0602 107.7712 104.4302 110.7106 110.5031 110.7642 113.027 107.4425 123.9767 128.6279 107.3772 110.1282 129.3495 120.5044 109.9525 128.9954 121.0512 107.3777 133.8597 118.762 108.2333 120.1642 131.5693 106.6967 130.7451 122.5582 119.1773 120.3865 120.4353 120.9615 122.0128 117.0234 117.8097 120.0549 122.1346 118.9833 120.9955 120.0196 111.6022 111.201 111.4407 107.7613 106.9244 107.6943 119.9264 120.0083 120.0649 121.5266 118.8433 119.6301 117.4494 121.6937 120.8568 121.1791 119.6792 119.1414 120.2049 119.7677 120.0194 121.0676 119.5104 119.4219 125.1239 116.9913 117.8847 110.7536 110.699 112.1346 106.2455 108.4342 108.357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 8 8 8 13 13 13 4 4 13 13 4 4 8 8 11 11 28 28 10 10 28 28 2 2 2 6 6 6 25 25 25 2 2 5 5 25 25 4 4 26 26 27 27 4 4 10 10 4 4 9 9 5 5 12 12 5 5 8 8 2 2 7 7 6 6 15 15 6 6 11 11 3 3 3 6 6 6 3 3 9 9 7 7 29 29 1 1 2 2 8 8 30 30 9 9 31 31 12 12 35 35 11 11 36 36 15 15 38 38 13 13 39 39 21 21 21 41 41 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 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 4 4 4 4 4 4 8 8 8 8 13 13 13 13 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 19 19 19 19 17 17 17 17 21 21 21 21 18 18 18 18 20 20 20 20 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 5 6 25 5 6 25 7 14 7 14 1 21 1 21 6 16 6 16 9 19 9 19 7 26 27 7 26 27 7 26 27 9 10 9 10 9 10 8 12 8 12 8 12 11 15 11 15 3 16 3 16 2 14 2 14 17 29 17 29 18 30 18 30 3 19 3 19 20 31 20 31 32 33 34 32 33 34 22 36 22 36 18 35 18 35 23 39 23 39 17 37 17 37 22 38 22 38 14 37 14 37 20 40 20 40 19 40 19 40 24 41 24 41 42 43 44 42 43 -9.9023 114.5216 -125.7498 169.6121 -65.964 53.7645 4.973 -174.6749 -174.5402 5.8119 178.5926 -1.9461 -1.963 177.4983 0.3051 178.4454 -178.9069 -0.7666 -0.0375 179.9964 179.1601 -0.806 10.7366 -108.5153 132.5697 -113.6021 127.146 8.2311 125.9855 6.7336 -112.1814 144.1747 -37.5787 -96.9364 81.3102 24.1968 -157.5566 -8.471 173.0892 110.7447 -67.6952 -128.6265 52.9336 178.9835 -1.3329 0.4187 -179.8976 -178.9183 3.231 -0.4418 -178.2926 2.5059 -177.8135 -178.8943 0.7863 177.9036 -1.7499 -0.3962 179.9503 179.0433 -1.2642 -0.5704 179.1221 -0.2336 179.7359 -179.9734 -0.0039 -179.4638 0.9947 0.1917 -179.3498 -98.9656 21.3996 141.5698 78.6732 -160.9616 -40.7914 179.8188 -0.1349 -0.1427 179.9037 -0.1796 -179.9201 179.4737 -0.2668 2.8393 -176.1348 -176.616 4.4099 -0.0122 179.9763 -179.6979 0.2906 -0.234 179.9868 179.3121 -0.4671 0.3879 -179.6005 -179.8718 0.1398 0.1026 -179.996 -179.9434 -0.042 0.0852 -179.8163 179.8656 -0.0359 -179.995 -0.0831 -1.0235 178.8884 -120.4194 122.0003 0.859 59.6694 -57.9109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2374999999998 AuxInfo=1/0/N:24,16,23,17,20,22,18,21,12,15,19,14,5,10,7,9,11,8,4,13,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1/rA:44O1NNCCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s2s7;s6;s3s6;s3s9;s7;s1s2;s8;s9;s10;s12;s14s17;s11;s15;s13;s19s20;s21;s23;s4;s5;s5;s3;s12;s14;s15;s16;s16;s16;s17;s19;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276316 0.000000 5.656319 4.394229 0.000000 3.696365 1.515520 3.739429 0.000000 4.689054 2.438553 4.472334 1.562835 0.000000 4.298337 2.492991 2.286069 1.489568 2.527287 0.000000 4.211358 2.340582 5.224799 2.429254 1.499296 3.470577 0.000000 2.826734 1.431461 5.173657 2.407851 2.402522 3.444869 1.426169 0.000000 5.352444 3.738838 2.294723 2.595769 3.603348 1.446027 4.782677 4.824760 0.000000 4.550893 3.099685 1.412772 2.591367 3.283190 1.392718 3.864704 3.768671 2.291607 0.000000 6.085340 4.705092 1.410770 3.756703 4.636357 2.319211 5.687757 5.702533 1.435658 2.292721 0.000000 5.230531 3.642957 6.276928 3.791605 2.606291 4.738844 1.382898 2.435249 6.034923 4.951995 6.849388 0.000000 1.223700 1.411662 4.776994 2.606510 3.814199 3.199250 3.695759 2.517574 4.188416 3.686735 5.038292 4.919664 0.000000 2.823920 2.544897 6.193912 3.768580 3.723521 4.704088 2.455605 1.391191 6.102058 4.805892 6.874436 2.844204 3.105405 0.000000 6.073009 4.497781 3.616322 3.267673 4.234867 2.623950 5.557068 5.654982 1.405406 3.681844 2.446792 6.816705 4.860328 6.974935 0.000000 4.353216 3.220521 2.510991 3.260870 3.604152 2.600317 3.610315 3.398463 3.743910 1.475259 3.692444 4.441517 3.830766 4.101336 5.110734 0.000000 5.214994 4.193972 7.139260 4.766034 3.846985 5.716262 2.401827 2.777379 7.098336 5.775078 7.853037 1.408401 5.234520 2.440127 7.949076 4.988220 0.000000 4.202061 3.770538 7.099789 4.751680 4.268955 5.697319 2.785658 2.393307 7.121502 5.710212 7.859352 2.436050 4.496357 1.404810 8.010863 4.840196 1.394333 0.000000 7.306974 6.030592 2.555798 5.034188 5.900698 3.664960 7.040716 7.083539 2.487736 3.672495 1.405514 8.191737 6.255858 8.264588 2.864832 5.015522 9.235529 9.262881 0.000000 7.262822 5.830884 4.156418 4.635660 5.550854 3.815377 6.899531 7.009249 2.403167 4.625646 2.767187 8.131421 6.075998 8.315107 1.386975 6.099451 9.285834 9.360113 2.445195 0.000000 2.383545 2.471593 4.612566 2.982609 4.479446 3.199433 4.784857 3.827979 3.682332 3.874057 4.526546 6.110478 1.481046 4.574187 4.094416 4.465430 6.599047 5.953119 5.528900 5.141678 0.000000 7.804780 6.479253 3.747095 5.361202 6.257959 4.218515 7.539693 7.624268 2.803617 4.622140 2.382303 8.736462 6.677605 8.880370 2.446108 6.060377 9.856953 9.915004 1.386444 1.416574 5.767562 0.000000 2.868986 3.654591 5.749848 4.257571 5.727928 4.499462 5.965003 4.908918 4.791927 5.144389 5.569623 7.250096 2.444919 5.447572 4.979536 5.698435 7.621571 6.841131 6.393520 5.852310 1.339949 6.496419 0.000000 4.341599 4.931706 6.231122 5.227409 6.753511 5.237960 7.208070 6.268902 5.124661 5.923651 5.786441 8.539090 3.845681 6.904336 5.024759 6.698911 9.015505 8.295822 6.306080 5.583712 2.492435 6.193468 1.486697 0.000000 4.039525 2.141805 4.404626 1.120034 2.213743 2.149901 3.198161 3.159236 2.707182 3.468730 4.078586 4.516921 2.888900 4.464306 2.868610 4.320207 5.505689 5.479009 5.178676 4.244113 2.880979 5.215952 3.978827 4.780244 0.000000 5.353213 3.159584 5.325125 2.212107 1.104556 3.292625 2.162875 3.136380 4.087673 4.248006 5.262659 2.990022 4.458261 4.389347 4.379780 4.696680 4.277777 4.828461 6.406970 5.665370 4.998856 6.550586 6.147052 7.088154 2.341863 0.000000 5.471778 3.246924 4.038609 2.218541 1.105526 2.544222 2.170374 3.192699 3.484403 3.017474 4.276162 2.957993 4.581709 4.441605 4.243901 3.369053 4.267078 4.852682 5.493604 5.429264 5.152798 5.957798 6.457206 7.396785 2.948576 1.769010 0.000000 6.257068 5.186568 1.001731 4.664543 5.308176 3.249813 5.934578 5.860608 3.262592 2.158702 2.152780 6.883478 5.499460 6.758051 4.529231 2.792836 7.659782 7.601499 2.913135 4.901693 5.377278 4.252161 6.451885 6.902088 5.383893 6.206019 4.794273 0.000000 6.252131 4.495017 6.649799 4.336574 2.903402 5.193702 2.154582 3.429317 6.366993 5.427431 7.157652 1.086924 5.840629 3.931069 7.076859 5.019568 2.169773 3.419006 8.434029 8.333707 6.927708 8.936492 8.105472 9.326724 4.995738 3.054943 2.984111 7.243373 0.000000 2.191418 2.852537 6.500483 4.289069 4.566568 5.125443 3.449838 2.165397 6.465206 5.180736 7.187114 3.937324 2.883466 1.093148 7.328940 4.474307 3.435047 2.184134 8.545040 8.632270 4.342996 9.168613 5.011355 6.494735 4.897811 5.243165 5.312925 7.022630 5.024193 0.000000 5.916968 4.298164 4.460714 3.075264 3.984143 2.956051 5.306531 5.427375 2.166043 4.234591 3.438624 6.558826 4.702187 6.752622 1.087140 5.555033 7.694420 7.770729 3.951949 2.159271 3.985260 3.435423 4.801255 4.907183 2.346755 3.901303 4.211094 5.423936 6.816635 7.127646 0.000000 3.533417 2.977532 3.143924 3.489897 4.074099 3.045548 3.834434 3.201223 4.225142 2.136123 4.256504 4.703045 3.242961 3.645843 5.536516 1.105593 5.002792 4.546780 5.563062 6.559470 3.993735 6.570701 5.109533 6.202521 4.487657 5.157307 4.106729 3.395469 5.462652 3.770445 5.909883 0.000000 5.284939 4.311868 2.675184 4.302444 4.517604 3.483489 4.502216 4.388663 4.420094 2.167934 4.037220 5.141311 4.855647 4.947699 5.820546 1.096422 5.615135 5.526927 5.214215 6.658369 5.430432 6.405240 6.615181 7.542801 5.351551 5.596405 4.094686 2.557558 5.616270 5.297222 6.387042 1.776713 0.000000 4.454849 3.048531 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6.330048 4.805572 2.505442 10.903811 0.000000 8.346841 6.738803 5.267381 5.418653 6.100726 4.791725 7.555593 7.833612 3.433853 5.711259 3.892660 8.721786 7.089226 9.208973 2.171608 7.211354 9.976928 10.179436 3.451381 1.095718 6.170253 2.180761 6.897116 6.597545 4.863653 6.039273 5.895269 6.026561 8.777725 9.596714 2.500411 7.657202 7.747741 7.642937 10.898803 4.357275 11.229282 0.000000 3.389490 2.691605 4.029980 2.552027 4.108654 2.573092 4.773814 4.119199 2.918899 3.390806 3.828651 6.173974 2.246506 5.144117 3.329430 4.233216 6.903633 6.460819 4.831341 4.414144 1.094386 5.055507 2.131790 2.790487 2.232192 4.510948 4.670614 4.869800 6.848998 5.111704 3.306729 3.995799 5.194906 4.628691 7.993621 5.691305 7.312140 5.078728 0.000000 9.179892 7.718546 4.699058 6.500983 7.263702 5.353334 8.594719 8.800983 3.931711 5.699358 3.410009 9.726728 7.989507 10.101323 3.452837 7.129192 10.917895 11.074404 2.170999 2.183718 7.059968 1.095595 7.682461 7.295160 6.297687 7.529709 6.826940 5.080527 9.803794 10.432881 4.351379 7.619407 7.334305 7.802289 11.824802 2.512518 12.083976 2.497747 6.034607 0.000000 2.478985 4.019284 6.227630 4.920719 6.310689 5.199316 6.302827 5.076833 5.865192 5.476707 6.462140 7.519736 2.630576 5.336881 6.398416 5.561803 7.704769 6.734828 7.445243 7.369689 2.103944 7.842212 1.100359 2.242282 4.813795 6.757443 7.080661 6.768213 8.462699 4.683982 6.330024 4.732063 6.443605 5.922902 8.756058 8.084339 7.204434 7.982276 3.085533 8.733782 0.000000 4.858857 5.664025 7.049946 5.994918 7.480984 6.102058 7.923165 6.957035 6.175260 6.672302 6.788466 9.260621 4.523382 7.538085 6.197644 7.254771 9.714337 8.937036 7.372774 6.808932 3.267556 7.366447 2.162705 1.108007 5.462503 7.692790 8.176513 7.660299 10.057243 7.059427 6.075121 6.625546 8.107928 7.759773 10.794135 8.050758 9.533913 7.135261 3.562591 8.046020 2.612320 0.000000 4.837446 5.695586 6.169710 6.041281 7.604230 5.769881 8.006596 6.998651 5.838877 5.988523 6.094670 9.346162 4.527797 7.547459 6.159064 6.471808 9.772335 8.960988 6.634745 6.671775 3.275157 6.894941 2.161915 1.107871 5.772803 8.044953 8.146330 6.591020 10.164379 7.032372 6.340163 5.770884 7.158107 7.169403 10.855665 7.122760 9.539034 7.195668 3.568130 7.553935 2.601265 1.772532 0.000000 4.915952 5.068214 5.530507 5.028153 6.567906 4.798073 7.248728 6.477932 4.612724 5.369232 5.115843 8.643251 4.192356 7.311646 4.633910 6.204140 9.292192 8.697492 5.601224 5.135532 2.706855 5.593090 2.176594 1.103647 4.531036 6.858300 7.078469 6.161085 9.336032 7.028527 4.713095 5.762169 6.992536 6.825963 10.387322 6.286669 9.434831 5.552446 2.493668 6.278284 3.148725 1.794180 1.793199 0.000000 0.3586960 0.1760938 0.1409464 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= 271 272 272 272 272 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 15036 LenP2D= 47424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.83D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 271 271 271 271 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -995.198163680380 -995.192736904212 0.005426776168 -995.468800011906 -0.276063107694 -995.507297458504 -0.038497446598 -995.632772064583 -0.125474606079 -995.639469900740 -0.006697836157 -995.641520796566 -0.002050895826 -995.641694779877 -0.000173983311 -995.641706689981 -0.000011910104 -995.641581177721 0.000125512260 -995.641581027159 0.000000150562 -995.641581801958 -0.000000774799 -995.641582067422 -0.000000265464 -995.641582102251 -0.000000034829 -995.641582105807 -0.000000003556 -995.641582106129 -0.000000000323 -995.641582106164 -0.000000000035 -995.641582106192 -0.000000000028 -995.641582106 18 9.914928835341e+02 -6.288240204161e+03 2.314978139650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.80129704e-01 1.04864277e+00 5.50051239e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 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 -0.044158063 -0.041672851 0.038821040 -0.002303808 0.007707287 -0.004170988 0.000268269 -0.014352896 -0.027248790 -0.002616965 -0.008847315 -0.005073953 0.002271375 0.002961353 -0.008997698 0.013817738 -0.001098509 -0.000681311 0.006826954 -0.012253090 0.006306443 0.017635195 0.002596935 -0.008711880 -0.004640752 0.006225327 0.011963722 0.012263380 0.006524370 0.002788068 -0.005066248 0.003526842 0.008216222 -0.006015978 0.005247868 -0.001733732 0.028897735 0.038885238 -0.034346827 -0.006896586 -0.013470246 0.011254378 -0.009668242 -0.004236398 -0.003866726 -0.018226678 -0.003174896 0.004313828 -0.008823740 0.009095397 -0.004235223 -0.005731867 -0.005181840 0.005606630 -0.010148054 0.003998918 0.011237876 0.012992874 -0.000553304 -0.005463688 -0.006654062 0.019278358 -0.002390602 0.012697346 -0.002713262 -0.009872300 0.005758392 -0.016208862 0.001985806 0.011994030 -0.002615408 -0.001124832 -0.001795043 0.006001702 0.006797576 -0.000187998 -0.000494110 -0.001199435 0.001676202 -0.001506119 0.000528803 0.000958534 0.006807034 0.012831661 -0.000000169 0.005057366 -0.003609091 0.000508247 0.002238237 -0.001586529 -0.001524596 -0.002985709 -0.005504557 -0.000948051 -0.000315304 0.001737596 0.003196338 0.003722121 0.002886780 0.000741800 0.000168651 0.001598615 -0.005396987 0.002506901 -0.000344780 0.004369416 0.003561058 0.005180249 -0.003570442 -0.001194839 0.001898133 0.002524173 -0.001661789 -0.004010135 0.004052713 -0.001212009 -0.002577932 0.004509322 0.000917653 0.000027890 -0.004472379 0.003299107 0.000664854 -0.000041755 -0.004696772 -0.002459485 0.000636689 -0.003862032 0.003202094 0.000291738 0.003979837 -0.000637769 0.044158063 0.010577497 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -995.654406395521 -995.654800953250 -0.000394557729 -995.654800393782 0.000000559468 -995.654973132690 -0.000172738908 -995.654972676428 0.000000456262 -995.654973704161 -0.000001027733 -995.654973774785 -0.000000070625 -995.654973889275 -0.000000114490 -995.654973891971 -0.000000002696 -995.654973892381 -0.000000000411 -995.654973892311 0.000000000070 -995.654973892330 -0.000000000018 -995.654973892 12 9.905696744204e+02 -6.247173464686e+03 2.294964370590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.721208 -14.045332 -14.039035 -9.992543 -9.957653 -9.947842 -9.940787 -9.940042 -9.912034 -9.911204 -9.910664 -9.908766 -9.907266 -9.904436 -9.903348 -9.902635 -9.902423 -9.901405 -9.899854 -9.899661 -9.899344 -9.899185 -9.894974 -9.894124 -0.936948 -0.902282 -0.869706 -0.769033 -0.766080 -0.736160 -0.722654 -0.709397 -0.691115 -0.676963 -0.666697 -0.656826 -0.635973 -0.623163 -0.587934 -0.579835 -0.553920 -0.535027 -0.531128 -0.517204 -0.508208 -0.485104 -0.480717 -0.456563 -0.445368 -0.429353 -0.424385 -0.418026 -0.410358 -0.401814 -0.393456 -0.388818 -0.384560 -0.382330 -0.376589 -0.371486 -0.364341 -0.360176 -0.358433 -0.356608 -0.351787 -0.344843 -0.339294 -0.335152 -0.330067 -0.313067 -0.312184 -0.310817 -0.305839 -0.299388 -0.293415 -0.292960 -0.257762 -0.246345 -0.221934 -0.217346 -0.201306 -0.194312 -0.183156 -0.178190 -0.070270 -0.046555 -0.032927 -0.018169 -0.014167 0.014180 0.049023 0.051527 0.069759 0.075738 0.093208 0.099581 0.100768 0.104002 0.105777 0.113959 0.117535 0.123713 0.126395 0.131165 0.135931 0.137770 0.139974 0.145239 0.154429 0.156869 0.161924 0.164474 0.164720 0.168701 0.177045 0.180471 0.183882 0.192818 0.197885 0.201589 0.211501 0.213369 0.222652 0.229933 0.236987 0.242502 0.248285 0.250424 0.257316 0.260762 0.264309 0.270216 0.273454 0.276230 0.281719 0.284960 0.291882 0.293941 0.298067 0.307499 0.309288 0.314135 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13250 0.85922 0.96855 0.86851 1.17296 1.16448 1.04402 0.34540 0.37936 0.35989 1.15922 0.83090 0.81817 0.76892 0.95767 1.01073 1.10222 0.12380 0.16008 0.33081 1.15913 0.83112 0.82469 0.74419 0.98583 1.12751 1.00781 0.16461 0.42375 0.20397 1.17435 0.81394 0.72345 0.69250 0.86258 0.85175 0.87683 0.03616 0.10290 0.13214 1.17425 0.81408 0.72121 0.69369 0.85795 0.90563 0.91769 0.09628 0.20491 0.20981 1.17424 0.81388 0.73653 0.40816 0.88415 0.86527 0.88565 -0.14622 0.18936 -0.06930 1.17435 0.81389 0.75243 0.39558 0.90101 0.87555 0.82559 -0.05341 -0.00452 0.09081 1.17437 0.81389 0.76269 0.34162 0.84376 0.87425 0.86265 -0.05256 0.04595 0.09027 1.17430 0.81381 0.74717 0.47901 0.89796 0.82405 0.90581 -0.06630 0.17237 -0.05657 1.17439 0.81394 0.75420 0.36983 0.81925 0.81748 0.91527 -0.04566 0.16887 0.03145 1.17431 0.81395 0.75925 0.30385 0.91261 0.84851 0.83690 -0.08912 0.16247 0.05144 1.17437 0.81407 0.74897 0.55705 0.90294 0.88781 0.82993 0.04169 0.21376 0.22559 1.17452 0.81408 0.79050 0.24414 0.90848 0.81206 0.77432 0.05387 0.13590 0.14513 1.17436 0.81403 0.75220 0.54643 0.88348 0.91051 0.82817 0.01000 0.19209 0.22501 1.17436 0.81403 0.74759 0.55653 0.91150 0.80079 0.90682 0.10042 0.25753 0.15200 1.17415 0.81429 0.72094 0.72404 0.90806 0.93583 0.90310 0.18673 0.21829 0.20621 1.17440 0.81417 0.75278 0.53059 0.91540 0.87439 0.81694 0.11987 0.10172 0.15191 1.17442 0.81412 0.75397 0.54360 0.92021 0.86612 0.81563 0.11041 0.04876 0.17582 1.17433 0.81415 0.74566 0.53235 0.89731 0.81678 0.91682 0.07281 0.24449 0.14143 1.17440 0.81415 0.75160 0.52672 0.90353 0.79500 0.90850 0.03963 0.21217 0.13222 1.17438 0.81399 0.75770 0.49218 0.88622 0.91143 0.82596 0.13935 0.01871 0.23434 1.17441 0.81418 0.75305 0.53082 0.92294 0.79421 0.88590 0.13699 0.21507 -0.00572 1.17450 0.81406 0.76086 0.52897 0.90506 0.89699 0.75418 0.01129 0.09562 0.18308 1.17420 0.81435 0.72551 0.71675 0.88115 0.92519 0.92286 0.14852 0.21986 0.21914 0.51829 0.23808 0.51175 0.24939 0.51007 0.23875 0.49382 0.20467 0.51614 0.24492 0.50579 0.18062 0.51673 0.25529 0.50488 0.23066 0.50998 0.27715 0.50678 0.22383 0.51607 0.25957 0.51492 0.25562 0.51575 0.25908 0.51622 0.26326 0.51527 0.23472 0.51597 0.26176 0.50958 0.23501 0.50519 0.26435 0.50537 0.26437 0.51000 0.25736 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 O 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 -0.294901 -0.262518 -0.472617 -0.266597 -0.595509 0.258303 0.228717 0.243117 0.108389 0.180972 0.225830 -0.396174 0.147010 -0.336274 -0.421555 -0.791640 -0.252169 -0.223066 -0.356153 -0.257914 -0.254253 -0.221838 -0.124619 -0.747535 0.243626 0.238862 0.251176 0.301510 0.238940 0.313592 0.227987 0.264456 0.212876 0.269399 0.224352 0.229465 0.225172 0.220527 0.250009 0.222265 0.255414 0.230462 0.230256 0.232648 0.00000 1.09823583e+00 1.03924482e+00 2.45546642e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7914 2.6415 0.6241 3.8935 -136.0306 -139.2576 -129.5401 -9.3499 5.6439 6.4502 -1.0879 -4.3148 5.4027 -9.3499 5.6439 6.4502 -5.2716 -32.9102 11.7241 28.0896 30.8814 13.9898 26.8761 18.1779 14.2184 19.6236 -6382.9656 -2837.3375 -1108.2739 -110.0127 -48.1391 -329.5379 212.2202 52.6382 263.5119 -1612.3657 -1312.0745 -657.4616 72.4324 127.3118 -32.5093 0 -995.6549739 3.761E-9 1.862E-5 -0.8088042,-3.2079764,4.0167806,-6.9514453,4.1960918,4.7955353 C01 [X(C21H20N2O1)] 1.0982358 1.0392448 0.2455466 @ 0.000036535 0.000006440 -0.000024187 0.000000024 -0.000049473 0.000039486 -0.000014340 -0.000016719 0.000044731 0.000051594 0.000062272 -0.000038124 -0.000021080 -0.000025366 0.000057652 -0.000002746 0.000004710 -0.000021212 0.000029805 0.000008968 -0.000042001 -0.000042485 0.000003362 -0.000003613 0.000002442 -0.000005498 0.000025226 -0.000050132 0.000005031 -0.000007163 0.000002521 0.000003256 -0.000024421 -0.000004894 0.000009563 0.000008819 -0.000023811 -0.000010359 0.000020962 0.000016833 0.000008024 0.000007997 0.000017502 0.000000133 0.000000204 0.000063461 0.000034757 -0.000028835 0.000009901 -0.000003205 -0.000004612 -0.000011383 -0.000000525 0.000004190 0.000013272 0.000004598 -0.000008026 -0.000008538 -0.000003981 -0.000009591 0.000007285 -0.000017902 0.000027763 -0.000002818 0.000004613 0.000014829 -0.000015873 0.000017845 -0.000009727 -0.000040232 -0.000000658 0.000000327 -0.000011350 -0.000004701 -0.000000830 0.000007474 0.000003386 -0.000009957 0.000002712 0.000003582 -0.000010399 0.000007569 0.000002948 -0.000009273 -0.000000212 -0.000005110 -0.000004553 0.000001388 -0.000004792 -0.000012677 -0.000005011 -0.000002927 0.000003504 -0.000006422 -0.000012694 0.000004396 -0.000014156 -0.000003100 -0.000004183 -0.000021763 -0.000008217 0.000014799 -0.000003165 -0.000001176 0.000000624 -0.000006118 -0.000000150 0.000003617 -0.000001330 0.000007889 -0.000004225 0.000001246 0.000001240 0.000002485 -0.000005711 -0.000004160 -0.000003932 0.000000252 -0.000002008 0.000000122 0.000009262 -0.000015518 -0.000012195 0.000006350 -0.000002649 0.000009322 0.000016094 0.000012831 0.000004469 0.000010046 -0.000004558 -0.000001787 296.2374999999998 AuxInfo=1/0/N:24,16,23,17,20,22,18,21,12,15,19,14,5,10,7,9,11,8,4,13,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1/rA:44O1NNCCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s2s7;s6;s3s6;s3s9;s7;s1s2;s8;s9;s10;s12;s14s17;s11;s15;s13;s19s20;s21;s23;s4;s5;s5;s3;s12;s14;s15;s16;s16;s16;s17;s19;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000282401 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:24,16,23,17,20,22,18,21,12,15,19,14,5,10,7,9,11,8,4,13,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1/rA:44O1NNCCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s2s7;s6;s3s6;s3s9;s7;s1s2;s8;s9;s10;s12;s14s17;s11;s15;s13;s19s20;s21;s23;s4;s5;s5;s3;s12;s14;s15;s16;s16;s16;s17;s19;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21305.inp" -scrdir="/scratch/" chk=000282401-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 000282401 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000186 0.000048 0.091255 0.026102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.456558e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1965.9844381281 280 656 280 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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 0 296.2374999999998 AuxInfo=1/0/N:24,16,23,17,20,22,18,21,12,15,19,14,5,10,7,9,11,8,4,13,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1/rA:44O1NNCCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s2s7;s6;s3s6;s3s9;s7;s1s2;s8;s9;s10;s12;s14s17;s11;s15;s13;s19s20;s21;s23;s4;s5;s5;s3;s12;s14;s15;s16;s16;s16;s17;s19;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333748 0.000000 5.767856 4.432789 0.000000 3.744423 1.514232 3.757518 0.000000 4.737318 2.432110 4.580641 1.572817 0.000000 4.406358 2.536342 2.276290 1.514159 2.587549 0.000000 4.258427 2.332473 5.289358 2.442915 1.517950 3.504730 0.000000 2.879689 1.427934 5.223351 2.415332 2.409415 3.481294 1.420311 0.000000 5.574203 3.834752 2.277255 2.620131 3.566690 1.453468 4.763086 4.869408 0.000000 4.592691 3.116404 1.407223 2.628686 3.457152 1.402274 3.974532 3.822502 2.301386 0.000000 6.299922 4.796443 1.398404 3.790359 4.665650 2.331535 5.703860 5.760659 1.439909 2.302630 0.000000 5.296053 3.657563 6.345653 3.824052 2.641639 4.776771 1.404063 2.452185 5.998254 5.075333 6.847699 0.000000 1.277365 1.403567 4.817364 2.585554 3.791750 3.240208 3.680135 2.510867 4.348634 3.660195 5.184064 4.928854 0.000000 2.874848 2.566219 6.250289 3.798345 3.754786 4.754908 2.468617 1.415302 6.178734 4.850913 6.955930 2.863088 3.124785 0.000000 6.367625 4.626029 3.614209 3.292659 4.106965 2.644857 5.492529 5.702804 1.421264 3.707671 2.462267 6.719700 5.095674 7.071600 0.000000 4.253790 3.214365 2.524503 3.347143 3.931561 2.651681 3.865618 3.497620 3.788193 1.504872 3.720278 4.740598 3.692538 4.145114 5.173775 0.000000 5.294997 4.229312 7.210058 4.813422 3.894788 5.766913 2.434258 2.816626 7.100321 5.882801 7.877228 1.418537 5.269207 2.470329 7.914246 5.227387 0.000000 4.262503 3.798476 7.160035 4.790559 4.310790 5.746743 2.808858 2.424627 7.165315 5.779058 7.914121 2.452823 4.524808 1.416178 8.052682 4.963353 1.414791 0.000000 7.576122 6.144171 2.553721 5.072891 5.900242 3.683909 7.038896 7.148471 2.500073 3.686328 1.410851 8.158715 6.452377 8.360773 2.883598 5.040634 9.238022 9.317204 0.000000 7.613992 5.989516 4.172786 4.684240 5.445245 3.857688 6.849990 7.083318 2.438687 4.669679 2.797145 8.036057 6.359601 8.441681 1.409290 6.173971 9.256187 9.421642 2.469793 0.000000 2.424899 2.469977 4.593714 2.946077 4.445052 3.203585 4.771348 3.828034 3.858183 3.778310 4.662315 6.122695 1.492418 4.604972 4.399864 4.248819 6.640376 5.992147 5.739395 5.502295 0.000000 8.144182 6.631369 3.766500 5.414524 6.207567 4.259443 7.517847 7.705664 2.836315 4.662525 2.411577 8.670599 6.943342 9.006718 2.469876 6.120514 9.844942 9.982498 1.410753 1.425970 6.083372 0.000000 2.856921 3.716728 5.517037 4.307207 5.797457 4.458728 6.042652 4.975965 4.942376 4.876560 5.575965 7.355367 2.475484 5.520515 5.381123 5.241774 7.740895 6.934923 6.493429 6.303375 1.362099 6.803107 0.000000 4.361127 5.015463 6.000140 5.299967 6.842410 5.221113 7.306029 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7.745984 7.663018 2.921760 4.935144 5.333377 4.285536 6.134357 6.575415 5.352060 6.379413 5.012893 0.000000 6.321063 4.506925 6.715335 4.362524 2.930075 5.219493 2.174863 3.447558 6.283421 5.565339 7.118796 1.096172 5.847089 3.959250 6.901258 5.372973 2.188428 3.448884 8.345482 8.145698 6.931768 8.789316 8.214147 9.454536 5.046962 3.129943 2.986564 7.347321 0.000000 2.226726 2.864755 6.540494 4.303832 4.583865 5.166186 3.453143 2.176491 6.566531 5.184700 7.284701 3.953126 2.902386 1.090192 7.477118 4.407506 3.466708 2.199208 8.674226 8.821238 4.374856 9.348741 5.059064 6.563861 4.923809 5.195465 5.375786 7.045705 5.049260 0.000000 6.228761 4.443922 4.474365 3.110292 3.811052 2.995026 5.229246 5.481878 2.197124 4.279534 3.467747 6.447855 4.960546 6.862991 1.096493 5.644149 7.656876 7.820950 3.979906 2.175911 4.330691 3.460506 5.340690 5.527853 2.423336 3.698918 3.891871 5.455798 6.616577 7.297219 0.000000 3.516775 3.113756 3.128787 3.648385 4.479886 3.132976 4.260639 3.517143 4.286185 2.171335 4.269638 5.194430 3.179016 3.935563 5.622597 1.106390 5.480446 4.927523 5.562865 6.641064 3.761420 6.617515 4.562376 5.652965 4.539213 5.519551 4.627401 3.325394 5.979149 3.920772 6.039694 0.000000 5.228362 4.314525 2.651209 4.367218 4.815059 3.499340 4.733926 4.484841 4.414981 2.165689 4.010378 5.426507 4.756143 5.002464 5.831854 1.105549 5.851238 5.655708 5.178142 6.673963 5.243579 6.402967 6.144545 7.077045 5.356624 5.910976 4.545649 2.493768 5.960053 5.255615 6.428227 1.786784 0.000000 4.196586 2.938908 3.365343 3.184176 3.376038 2.928939 3.006182 2.784952 4.236218 2.166067 4.423111 3.715834 3.716960 3.372619 5.533767 1.102124 4.159715 4.004943 5.784998 6.656173 4.582461 6.762129 5.680802 6.849577 4.271683 4.476207 3.338919 3.706889 4.370943 3.838359 5.841370 1.774464 1.782577 0.000000 6.321539 5.323615 8.118426 5.850701 4.810936 6.767611 3.428669 3.912039 8.071138 6.833063 8.810017 2.183248 6.354633 3.457901 8.871965 6.121867 1.095448 2.180483 10.149579 10.191499 7.734642 10.765801 8.823766 10.244649 6.609342 5.148198 5.126822 8.604749 2.521687 4.369336 8.608740 6.416258 6.633928 5.029963 0.000000 8.259969 6.954987 2.902107 5.982131 6.784096 4.523017 7.830509 7.910532 3.497338 4.233713 2.194536 8.894571 7.211082 9.049499 3.979451 5.413096 9.919523 9.979644 1.095862 3.465827 6.519532 2.185635 7.182649 7.076017 6.189476 7.397031 6.258941 2.883690 9.078575 9.328822 5.075718 5.925314 5.337602 6.241839 10.801903 0.000000 4.744145 4.716138 8.043668 5.820435 5.405239 6.740779 3.904812 3.417491 8.176019 6.678246 8.872433 3.443829 5.243975 2.168923 9.093560 5.723041 2.176233 1.095973 10.281137 10.460404 6.735387 10.991934 7.547021 9.046488 6.553728 5.909612 6.009519 8.476239 4.352554 2.525050 8.869448 5.569218 6.330048 4.805572 2.505441 10.903810 0.000000 8.346841 6.738803 5.267380 5.418653 6.100727 4.791725 7.555593 7.833612 3.433854 5.711259 3.892659 8.721785 7.089226 9.208973 2.171607 7.211353 9.976929 10.179437 3.451381 1.095718 6.170252 2.180762 6.897116 6.597546 4.863653 6.039273 5.895268 6.026561 8.777725 9.596715 2.500411 7.657202 7.747740 7.642937 10.898803 4.357275 11.229282 0.000000 3.389491 2.691606 4.029980 2.552027 4.108654 2.573092 4.773814 4.119199 2.918898 3.390806 3.828650 6.173975 2.246506 5.144117 3.329430 4.233215 6.903634 6.460819 4.831340 4.414144 1.094385 5.055506 2.131790 2.790487 2.232192 4.510949 4.670614 4.869799 6.848998 5.111705 3.306729 3.995799 5.194905 4.628690 7.993621 5.691304 7.312140 5.078728 0.000000 9.179893 7.718546 4.699059 6.500984 7.263703 5.353335 8.594720 8.800983 3.931711 5.699359 3.410009 9.726728 7.989508 10.101323 3.452837 7.129192 10.917895 11.074405 2.171000 2.183718 7.059967 1.095596 7.682462 7.295160 6.297687 7.529709 6.826940 5.080527 9.803795 10.432882 4.351379 7.619408 7.334306 7.802289 11.824803 2.512519 12.083976 2.497747 6.034607 0.000000 2.478985 4.019284 6.227631 4.920719 6.310690 5.199316 6.302827 5.076833 5.865192 5.476707 6.462141 7.519736 2.630576 5.336880 6.398417 5.561803 7.704769 6.734828 7.445243 7.369689 2.103944 7.842212 1.100359 2.242282 4.813795 6.757443 7.080661 6.768213 8.462698 4.683982 6.330025 4.732063 6.443605 5.922902 8.756058 8.084339 7.204433 7.982276 3.085533 8.733782 0.000000 4.858857 5.664025 7.049947 5.994918 7.480985 6.102058 7.923165 6.957034 6.175259 6.672302 6.788465 9.260621 4.523382 7.538085 6.197644 7.254771 9.714337 8.937036 7.372774 6.808932 3.267556 7.366447 2.162705 1.108008 5.462503 7.692790 8.176512 7.660298 10.057243 7.059427 6.075120 6.625546 8.107928 7.759773 10.794135 8.050758 9.533913 7.135261 3.562591 8.046020 2.612321 0.000000 4.837446 5.695586 6.169710 6.041281 7.604231 5.769882 8.006596 6.998651 5.838877 5.988523 6.094670 9.346162 4.527797 7.547458 6.159065 6.471808 9.772335 8.960988 6.634746 6.671775 3.275157 6.894941 2.161915 1.107871 5.772803 8.044954 8.146329 6.591019 10.164379 7.032372 6.340163 5.770884 7.158106 7.169402 10.855665 7.122760 9.539034 7.195668 3.568130 7.553935 2.601265 1.772532 0.000000 4.915952 5.068214 5.530507 5.028153 6.567907 4.798073 7.248728 6.477932 4.612724 5.369232 5.115843 8.643251 4.192355 7.311646 4.633910 6.204140 9.292192 8.697492 5.601225 5.135532 2.706855 5.593091 2.176594 1.103647 4.531036 6.858300 7.078468 6.161085 9.336032 7.028528 4.713095 5.762170 6.992536 6.825962 10.387322 6.286670 9.434830 5.552447 2.493668 6.278285 3.148725 1.794180 1.793199 0.000000 C21H20N2O 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 0 296.2374999999998 AuxInfo=1/0/N:24,16,23,17,20,22,18,21,12,15,19,14,5,10,7,9,11,8,4,13,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1/rA:44O1NNCCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s2s7;s6;s3s6;s3s9;s7;s1s2;s8;s9;s10;s12;s14s17;s11;s15;s13;s19s20;s21;s23;s4;s5;s5;s3;s12;s14;s15;s16;s16;s16;s17;s19;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3586961 0.1760938 0.1409464 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= 17020 NPrTT= 87300 LenC2= 15036 LenP2D= 47424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.83D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 271 271 271 272 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -995.229336035453 -995.162749842696 0.066586192756 -995.479054153401 -0.316304310705 -995.525856332055 -0.046802178654 -995.640193628504 -0.114337296449 -995.652733036759 -0.012539408255 -995.654665051373 -0.001932014614 -995.654911139660 -0.000246088287 -995.654932791568 -0.000021651909 -995.654931254277 0.000001537291 -995.654930785542 0.000000468735 -995.654932007132 -0.000001221591 -995.654932313408 -0.000000306276 -995.654932366651 -0.000000053242 -995.654932369110 -0.000000002459 -995.654932369368 -0.000000000258 -995.654932369421 -0.000000000053 -995.654932369437 -0.000000000016 -995.654932369 18 9.905698653271e+02 -6.247173859295e+03 2.294964623470e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944359. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 6.55D+02 1.29D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.23D+02 2.15D+00. 132 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 5.51D-01 6.51D-02. 132 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 2.32D-04 9.99D-04. 93 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 3.79D-08 1.96D-05. 11 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 5.38D-12 2.18D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 2.47D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 635 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.280 -26.218 237.227 27.056 12.808 186.614 582.544 -36.881 448.972 75.766 43.364 393.653 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5755.300S 2018-04-24T23:09:32.000+02:00 -18.72120 -14.04533 -14.03902 -9.99253 -9.95766 -9.94784 -9.94078 -9.94003 -9.91204 -9.91120 -9.91066 -9.90877 -9.90726 -9.90444 -9.90335 -9.90263 -9.90242 -9.90140 -9.89986 -9.89966 -9.89934 -9.89919 -9.89497 -9.89412 -0.93694 -0.90228 -0.86970 -0.76903 -0.76608 -0.73616 -0.72265 -0.70939 -0.69111 -0.67696 -0.66670 -0.65682 -0.63597 -0.62316 -0.58793 -0.57983 -0.55392 -0.53503 -0.53113 -0.51720 -0.50821 -0.48510 -0.48072 -0.45656 -0.44537 -0.42935 -0.42438 -0.41802 -0.41036 -0.40181 -0.39345 -0.38882 -0.38456 -0.38233 -0.37659 -0.37148 -0.36434 -0.36017 -0.35843 -0.35661 -0.35179 -0.34484 -0.33929 -0.33515 -0.33007 -0.31307 -0.31218 -0.31082 -0.30584 -0.29939 -0.29341 -0.29296 -0.25776 -0.24635 -0.22193 -0.21734 -0.20131 -0.19431 -0.18315 -0.17819 -0.07026 -0.04655 -0.03293 -0.01816 -0.01417 0.01417 0.04903 0.05153 0.06976 0.07574 0.09321 0.09958 0.10077 0.10401 0.10578 0.11398 0.11755 0.12372 0.12640 0.13117 0.13595 0.13777 0.13998 0.14524 0.15444 0.15688 0.16193 0.16449 0.16473 0.16871 0.17706 0.18048 0.18388 0.19283 0.19790 0.20161 0.21152 0.21339 0.22266 0.22995 0.23701 0.24251 0.24831 0.25043 0.25732 0.26078 0.26435 0.27022 0.27345 0.27625 0.28175 0.28499 0.29191 0.29395 0.29807 0.30747 0.30928 0.31413 0.31864 0.32970 0.33155 0.33578 0.33821 0.34337 0.35220 0.35329 0.36273 0.36441 0.36677 0.37256 0.37664 0.37854 0.38757 0.38986 0.39201 0.39739 0.40234 0.41117 0.41251 0.41957 0.42232 0.42556 0.43321 0.43925 0.44797 0.45411 0.45976 0.46493 0.46997 0.47597 0.48397 0.49355 0.50077 0.50873 0.52137 0.53016 0.53362 0.53951 0.55295 0.55797 0.56386 0.58130 0.59114 0.59646 0.60740 0.61260 0.61463 0.61776 0.62079 0.62610 0.62849 0.64383 0.67647 0.67966 0.69735 0.71049 0.72617 0.72916 0.75083 0.77136 0.79548 0.80761 0.81872 0.83859 0.84382 0.87399 0.87633 0.88977 0.89401 0.91368 0.91802 0.92903 0.94167 0.94877 0.95528 0.96809 0.97920 0.98884 0.99913 1.00570 1.02380 1.03735 1.05817 1.06168 1.07491 1.09176 1.09540 1.10169 1.12426 1.13414 1.13791 1.15504 1.16692 1.19751 1.20330 1.21352 1.22119 1.22573 1.25294 1.26115 1.29090 1.31753 1.32513 1.33913 1.38816 1.42195 1.44861 1.47138 1.48822 1.49849 1.60449 1.73289 22.30163 22.33951 22.38452 22.50182 22.53392 22.55552 22.57374 22.58789 22.59446 22.62068 22.62625 22.65187 22.66433 22.67834 22.68472 22.68698 22.71367 22.74200 22.76537 22.79267 22.81416 31.50988 31.57025 41.58420 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 O 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 -0.295011 -0.262590 -0.472687 -0.266892 -0.595396 0.258156 0.228867 0.243260 0.108183 0.180981 0.226067 -0.396177 0.147415 -0.336351 -0.421400 -0.791664 -0.252221 -0.223125 -0.356143 -0.257955 -0.254450 -0.221748 -0.124530 -0.747522 0.243697 0.238867 0.251198 0.301517 0.238900 0.313543 0.227976 0.264425 0.212875 0.269389 0.224359 0.229437 0.225188 0.220556 0.250071 0.222222 0.255385 0.230448 0.230237 0.232643 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 O N N C C C C C C C C C C C C C C C C C C C C C -0.295011 -0.262590 -0.171171 -0.023194 -0.105331 0.258156 0.228867 0.243260 0.108183 0.180981 0.226067 -0.157277 0.147415 -0.022808 -0.193424 -0.044975 -0.027862 0.002063 -0.126706 -0.037399 -0.004379 0.000474 0.130855 -0.054194 0.00000 -1.17268691e+00 -8.68369852e-01 4.66368777e-01 3.36280341e+02 -2.62176423e+01 2.37227353e+02 2.70555567e+01 1.28075829e+01 1.86613892e+02 -10.6947 -5.4637 -0.0001 0.0004 0.0006 3.5271 10.9000 26.6371 40.8479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.6810 26.6284 40.8440 51.0416 78.6505 90.5481 96.6193 119.3822 124.8168 132.3425 163.1725 196.7296 200.8075 205.7052 221.3512 236.1514 280.9554 295.3405 305.6636 346.2840 378.4555 394.5817 421.4042 428.7055 431.1657 480.0679 485.2840 517.5295 531.4263 540.2178 578.2471 585.7950 601.5050 615.0123 659.1297 663.9962 676.0630 698.3848 739.2561 746.5029 747.8199 763.8292 766.6996 770.0819 829.3340 836.7607 848.1650 856.5499 878.9612 893.7969 923.4778 927.2403 943.1972 966.9654 968.4858 980.0262 980.3462 991.0100 995.8973 1010.5734 1017.0172 1024.0520 1038.0283 1055.1159 1070.6146 1096.0673 1110.5399 1118.3235 1141.3119 1166.2075 1166.6395 1171.2074 1189.4748 1219.0388 1231.6704 1241.0024 1246.8636 1270.4445 1286.4191 1300.2170 1306.7509 1309.3839 1312.2895 1358.3970 1368.8123 1394.5336 1402.8264 1405.1474 1414.2699 1426.7789 1448.5582 1458.6960 1460.4356 1464.6007 1466.4878 1467.6307 1476.0617 1481.1711 1482.0804 1543.4063 1574.6595 1589.9243 1600.2468 1612.2560 1631.8301 1664.4972 2965.9031 2980.3654 2990.1976 3009.3009 3037.4489 3058.9508 3061.4720 3080.9777 3091.9527 3109.0104 3120.1577 3124.8759 3128.7140 3136.8845 3142.8996 3152.8588 3159.5661 3162.3128 3205.9506 3599.6619 4.5409 4.3294 4.1638 4.1040 1.7021 1.7563 3.2346 1.9667 3.2284 3.6356 3.3936 1.6127 3.0670 3.2266 3.2182 4.8643 3.1933 4.3487 4.4968 5.3659 5.5742 6.6817 3.6791 3.1054 2.9177 3.8853 5.2604 3.4656 1.2768 3.4851 3.8387 4.8592 5.8534 6.0922 5.0804 3.7826 3.8589 3.0865 3.0438 4.9645 1.4051 3.7789 1.5188 4.5796 4.5703 1.9800 1.4871 4.7663 1.3060 2.6373 3.4548 1.3862 1.5035 1.9615 1.3360 1.6469 1.3818 1.3085 1.8514 2.3203 2.3115 2.1264 1.5138 1.5903 3.7322 2.5112 1.8367 2.2448 1.4889 1.1710 1.1155 1.6922 1.7568 2.1218 1.7439 1.4445 1.7833 1.6577 1.4800 1.8646 2.2699 1.5930 1.6020 1.7386 2.9370 1.2405 4.6310 2.1808 1.9317 2.3629 2.4330 1.0479 1.2397 1.1032 1.1256 3.5668 2.4999 1.5882 1.7062 8.6513 6.9688 6.1941 7.5276 7.1884 6.7381 5.7369 1.0371 1.0389 1.0692 1.0805 1.0957 1.0977 1.0995 1.0974 1.0976 1.0921 1.0858 1.0863 1.0884 1.0913 1.0947 1.0908 1.0986 1.1000 1.0947 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