Gaussian 09 GINC-KIMIK2023 CBGUSER 000216760 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 258.21269999999987 0 1 AuxInfo=1/0/N:21,19,20,16,15,17,18,13,12,4,5,6,7,11,8,14,10,9,3,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3/rA:44NNNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2s4;s2s5;s1;s8;s9;s10;s9;s10;s11;s12;s13s15;s14;s14;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s3;s3;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22466.inp" -scrdir="/scratch/" chk=000216760.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 000216760 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 14 14 14 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 1 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 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 1.0078250 2 2 2 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 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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 4 5 8 3 6 7 35 36 6 22 23 7 24 25 26 27 28 29 9 30 31 10 12 11 13 14 32 33 15 34 16 37 17 18 16 38 39 19 40 20 41 21 42 21 43 44 1.4999 1.5015 1.5009 1.4332 1.5074 1.51 1.0241 1.0229 1.5391 1.1109 1.1135 1.5408 1.1102 1.1124 1.1139 1.1118 1.1089 1.1123 1.512 1.1144 1.1166 1.409 1.4055 1.5052 1.4066 1.5089 1.1129 1.1151 1.3951 1.0894 1.3947 1.0897 1.4023 1.4073 1.3983 1.0879 1.0883 1.3982 1.0888 1.3957 1.0873 1.3972 1.0887 1.3992 1.0882 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 6 2 2 35 1 1 1 6 6 22 1 1 1 7 7 24 2 2 2 4 4 26 2 2 2 5 5 28 1 1 1 9 9 30 8 8 10 9 9 11 10 10 10 14 14 32 9 9 15 10 10 16 11 11 17 12 12 16 13 13 15 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 8 8 6 7 7 35 36 36 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 9 30 31 30 31 31 10 12 12 11 13 13 14 32 33 32 33 33 15 34 34 16 37 37 17 18 18 16 38 38 15 39 39 19 40 40 20 41 41 21 42 42 21 43 43 20 44 44 109.6112 111.7367 110.0427 107.6225 112.9667 109.1876 107.1007 114.1499 107.2667 109.4615 112.8741 108.0692 110.0757 108.7678 107.4788 108.7979 108.6206 113.0375 109.2294 109.5945 107.4957 109.1864 112.8344 107.7622 109.9953 109.9549 107.0448 108.6188 108.5655 112.8459 109.4052 109.4952 107.8625 112.333 112.4602 107.1087 110.0542 108.5058 106.0644 122.9923 117.6638 119.2996 122.4421 119.2172 118.3395 114.4662 109.9867 109.5711 108.4272 108.7531 105.2193 120.969 119.7156 119.3154 120.96 119.4522 119.5873 122.467 118.3576 119.1597 119.7441 120.0885 120.1673 119.7952 120.0734 120.1313 120.2482 120.3184 119.4324 120.3324 119.9147 119.7502 120.4151 119.6668 119.9181 120.2843 119.8652 119.8505 119.5602 120.2489 120.1908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 6 6 7 7 3 3 3 7 7 7 3 3 3 6 6 6 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 1 1 30 30 31 31 8 8 12 12 8 8 10 10 9 9 9 13 13 13 9 9 11 11 10 10 32 32 33 33 9 9 34 34 10 10 37 37 11 11 18 18 11 11 17 17 12 12 38 38 14 14 40 40 14 14 41 41 17 17 42 42 18 18 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 22 23 6 22 23 7 24 25 7 24 25 9 30 31 9 30 31 35 36 35 36 4 26 27 4 26 27 5 28 29 5 28 29 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 10 12 10 12 10 12 11 13 11 13 15 34 15 34 14 32 33 14 32 33 16 37 16 37 17 18 17 18 17 18 16 38 16 38 15 39 15 39 19 40 19 40 20 41 20 41 13 39 13 39 21 42 21 42 21 43 21 43 20 44 20 44 19 44 19 44 60.3293 -62.6416 178.6377 -177.4129 59.6162 -59.1045 -61.2637 179.9323 60.722 175.4737 56.6696 -62.5406 57.3646 -67.4534 176.4082 179.3748 54.5568 -61.5816 146.1881 -95.239 -93.2046 25.3684 -176.6046 60.7553 -57.2043 60.4369 -62.2032 179.8372 178.8635 59.9822 -59.5306 -61.4255 179.6932 60.1804 -59.673 64.6508 -177.7061 64.943 -170.7332 -53.0901 -177.5455 -53.2218 64.4213 61.5788 179.9306 -62.055 -179.9997 -61.648 56.3664 -62.4744 55.8773 173.8917 58.4123 -124.0297 -175.4561 2.1018 -59.8093 117.7487 -3.5283 176.0602 178.9519 -1.4596 -176.6867 3.2405 0.9646 -179.1081 -95.1574 142.4966 27.2972 85.2507 -37.0954 -152.2948 0.9804 -179.3071 -179.4142 0.2983 -23.5627 157.8917 99.6274 -78.9181 -146.4604 34.994 0.0454 179.9333 -179.8821 0.0058 0.0286 179.9581 -179.6835 0.246 -178.5997 1.778 -0.0654 -179.6877 178.558 -2.0457 -0.0368 179.3595 -0.5456 179.5249 179.5666 -0.3629 0.1388 -179.8566 179.7645 -0.2309 0.0668 -179.8945 -179.3306 0.7081 -0.1085 -179.9926 179.8869 0.0028 0.0059 179.89 179.9672 -0.1487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 264 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= 14878 NPrTT= 75201 LenC2= 13678 LenP2D= 44040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.22D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00466 0.00513 0.00569 0.00640 0.00652 0.00764 0.00820 0.01020 0.01380 0.01447 0.01526 0.01984 0.02016 0.02061 0.02063 0.02082 0.02097 0.02109 0.02115 0.02117 0.02119 0.02122 0.02127 0.02130 0.02135 0.02143 0.02267 0.02513 0.02571 0.04257 0.04420 0.04473 0.04786 0.04892 0.05284 0.05418 0.05483 0.05999 0.06259 0.06309 0.06510 0.07494 0.08675 0.08769 0.08835 0.08881 0.08959 0.09447 0.10078 0.10568 0.12542 0.13472 0.13835 0.14193 0.15642 0.15766 0.15984 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16014 0.16099 0.16846 0.18469 0.20448 0.21968 0.22000 0.22003 0.22029 0.22414 0.23150 0.23645 0.24432 0.24612 0.25215 0.27307 0.28243 0.28855 0.29003 0.30031 0.30682 0.31445 0.31808 0.31893 0.32001 0.32022 0.32107 0.32125 0.32221 0.32289 0.32312 0.32371 0.32410 0.32553 0.32621 0.32689 0.32805 0.34828 0.34876 0.34940 0.35003 0.35017 0.35041 0.35069 0.35151 0.35200 0.35635 0.40093 0.41289 0.41458 0.41767 0.42930 0.43575 0.44036 0.45055 0.45352 0.45502 0.45722 0.45935 0.46135 0.46366 0.48607 RFO step: Lambda=-2.22744866D-07. 1 2 0.00158297 0.00000067 0.00000038 0.00000018 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 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 2.80436 2.79860 2.80169 2.72977 2.80966 2.81559 1.93849 1.96156 2.90398 2.11678 2.08677 2.90829 2.09203 2.11708 2.10959 2.08342 2.09012 2.11620 2.88259 2.11802 2.09645 2.69977 2.67975 2.87862 2.68197 2.90238 2.09848 2.08701 2.66898 2.07331 2.66853 2.07385 2.67618 2.68266 2.66882 2.07057 2.07077 2.67390 2.06978 2.66807 2.07473 2.67025 2.07173 2.67465 2.07199 2.07093 1.92973 1.97650 1.96409 1.91281 1.97264 1.92934 1.93077 1.98218 1.96388 1.92801 1.93833 1.90153 1.90339 1.90666 1.88521 1.92288 1.90278 1.95020 1.90871 1.89541 1.88312 1.91898 1.94231 1.87776 1.89890 1.93211 1.89385 1.92111 1.89223 1.93672 1.91473 1.90274 1.89609 1.98180 1.94813 1.86602 1.89355 1.91382 1.85618 2.13135 2.07228 2.07885 2.14151 2.06985 2.07177 2.02961 1.88770 1.92473 1.87822 1.87751 1.85842 2.12392 2.07190 2.08736 2.12669 2.07072 2.08574 2.14517 2.07344 2.06398 2.08228 2.09834 2.10255 2.08471 2.09675 2.10172 2.10835 2.08803 2.08676 2.11494 2.08148 2.08676 2.10238 2.08756 2.09324 2.09593 2.09171 2.09555 2.08077 2.10113 2.10128 1.01435 -1.09995 3.10885 -3.04623 1.12266 -0.95173 -1.01301 -3.10768 1.09565 3.04075 0.94607 -1.13379 1.13015 -1.01693 -3.04004 -2.94855 1.18756 -0.83556 2.65632 -1.39909 -1.46649 0.76128 -3.08817 1.08981 -0.98268 1.00946 -1.09574 3.11495 3.11954 1.02510 -1.05585 -1.01239 -3.10683 1.09541 -1.00718 1.12402 -3.07956 1.12775 -3.02424 -0.94463 -3.09859 -0.96740 1.11221 1.00941 3.09018 -1.11867 3.10050 -1.10192 0.97241 -1.13177 0.94900 3.02333 1.10525 -2.07732 -3.00117 0.09945 -0.98070 2.11991 -0.03969 3.09024 -3.14016 -0.01022 -3.10110 0.03780 0.00077 3.13967 -1.68241 2.48641 0.46063 1.47085 -0.64351 -2.66929 0.01202 -3.12028 -3.14076 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-0.00020 -0.00060 -0.00045 -0.00060 -0.00046 -0.00073 -0.00059 0.00005 0.00009 -0.00009 -0.00006 -0.00002 0.00011 0.00011 0.00025 -0.00139 -0.00167 -0.00154 -0.00143 -0.00171 -0.00158 -0.00004 -0.00006 -0.00001 -0.00003 0.00077 0.00094 0.00108 0.00125 0.00091 0.00108 -0.00006 0.00011 -0.00020 -0.00003 0.00009 0.00001 0.00012 0.00003 -0.00007 -0.00017 -0.00024 -0.00034 0.00000 0.00000 0.00017 0.00016 -0.00004 0.00005 -0.00021 -0.00012 0.00022 -0.00004 0.00032 0.00006 -0.00008 -0.00001 -0.00007 -0.00001 -0.00012 -0.00021 0.00014 0.00006 0.00005 0.00014 -0.00001 0.00007 -0.00023 -0.00011 -0.00037 0.00004 0.00016 0.00018 -0.00010 -0.00010 0.00008 0.00007 0.00006 0.00004 0.00003 0.00005 -0.00005 -0.00002 -0.00001 0.00004 -0.00004 0.00008 0.00006 0.00000 -0.00006 -0.00006 -0.00004 -0.00015 0.00007 -0.00005 -0.00004 0.00000 -0.00002 -0.00003 -0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00002 -0.00002 -0.00003 -0.00004 -0.00005 -0.00002 -0.00004 -0.00001 -0.00003 0.00037 -0.00009 0.00025 -0.00006 0.00010 -0.00002 0.00001 0.00004 0.00020 0.00005 0.00022 -0.00012 -0.00007 -0.00004 -0.00003 0.00002 0.00012 0.00011 -0.00008 -0.00006 -0.00011 -0.00013 0.00014 -0.00013 0.00012 -0.00005 0.00004 -0.00013 0.00021 -0.00003 -0.00016 -0.00001 0.00011 -0.00027 0.00017 0.00019 0.00005 -0.00007 -0.00005 -0.00026 0.00018 0.00009 -0.00017 -0.00002 0.00019 -0.00003 0.00021 -0.00013 0.00020 -0.00023 -0.00002 -0.00008 0.00009 -0.00001 -0.00005 0.00004 0.00001 0.00003 0.00000 -0.00004 0.00002 -0.00003 0.00001 0.00005 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00033 -0.00041 -0.00043 0.00024 0.00016 0.00014 0.00032 0.00033 0.00032 -0.00006 -0.00005 -0.00006 0.00038 0.00039 0.00025 0.00102 0.00103 0.00089 0.00039 0.00070 0.00040 0.00071 0.00034 0.00018 0.00013 0.00026 0.00010 0.00005 -0.00027 -0.00014 -0.00039 -0.00029 -0.00015 -0.00040 0.00016 0.00034 0.00043 0.00041 0.00059 0.00068 0.00031 0.00049 0.00058 -0.00015 -0.00006 -0.00002 -0.00004 0.00004 0.00008 -0.00025 -0.00017 -0.00013 -0.00132 -0.00103 -0.00126 -0.00096 -0.00133 -0.00104 0.00012 0.00025 -0.00018 -0.00005 -0.00012 0.00010 0.00016 0.00038 -0.00082 -0.00123 -0.00126 -0.00095 -0.00137 -0.00139 -0.00010 -0.00010 0.00002 0.00003 0.00033 0.00041 0.00075 0.00083 0.00071 0.00080 -0.00012 0.00009 -0.00034 -0.00013 0.00014 0.00003 0.00014 0.00003 -0.00016 -0.00026 -0.00025 -0.00035 0.00007 0.00000 0.00015 0.00008 -0.00003 0.00008 -0.00024 -0.00013 0.00026 -0.00004 0.00036 0.00006 -0.00006 -0.00001 0.00000 0.00006 -0.00017 -0.00027 0.00014 0.00004 0.00007 0.00017 0.00001 0.00011 2.80413 2.79849 2.80132 2.72981 2.80982 2.81577 1.93839 1.96146 2.90406 2.11686 2.08683 2.90833 2.09207 2.11713 2.10954 2.08340 2.09011 2.11624 2.88255 2.11810 2.09651 2.69976 2.67969 2.87856 2.68193 2.90224 2.09855 2.08696 2.66893 2.07330 2.66852 2.07382 2.67616 2.68267 2.66878 2.07055 2.07075 2.67392 2.06975 2.66804 2.07469 2.67020 2.07170 2.67461 2.07198 2.07091 1.93009 1.97641 1.96434 1.91275 1.97274 1.92932 1.93078 1.98222 1.96408 1.92806 1.93855 1.90140 1.90331 1.90662 1.88518 1.92290 1.90290 1.95031 1.90863 1.89536 1.88301 1.91886 1.94246 1.87764 1.89901 1.93207 1.89388 1.92099 1.89245 1.93668 1.91457 1.90273 1.89620 1.98152 1.94830 1.86620 1.89361 1.91375 1.85613 2.13109 2.07246 2.07893 2.14134 2.06983 2.07196 2.02958 1.88791 1.92460 1.87842 1.87728 1.85840 2.12384 2.07199 2.08736 2.12664 2.07076 2.08576 2.14521 2.07344 2.06394 2.08230 2.09830 2.10256 2.08476 2.09673 2.10169 2.10836 2.08802 2.08676 2.11496 2.08146 2.08675 2.10240 2.08757 2.09321 2.09595 2.09170 2.09553 2.08076 2.10114 2.10129 1.01402 -1.10036 3.10842 -3.04599 1.12282 -0.95158 -1.01269 -3.10735 1.09597 3.04068 0.94602 -1.13384 1.13053 -1.01654 -3.03979 -2.94753 1.18859 -0.83466 2.65671 -1.39839 -1.46609 0.76199 -3.08783 1.08999 -0.98255 1.00972 -1.09564 3.11500 3.11927 1.02496 -1.05623 -1.01267 -3.10698 1.09501 -1.00701 1.12436 -3.07913 1.12817 -3.02365 -0.94395 -3.09828 -0.96691 1.11279 1.00926 3.09012 -1.11870 3.10045 -1.10188 0.97249 -1.13202 0.94883 3.02320 1.10393 -2.07835 -3.00243 0.09848 -0.98203 2.11888 -0.03958 3.09049 -3.14034 -0.01027 -3.10122 0.03790 0.00092 3.14005 -1.68323 2.48517 0.45937 1.46990 -0.64488 -2.67068 0.01192 -3.12037 -3.14074 0.01016 -0.34021 2.83915 1.77961 -1.32422 -2.50735 0.67201 0.00720 -3.14066 -3.13190 0.00342 -0.00388 -3.14054 3.12833 -0.00832 -3.10613 0.04581 -0.00210 -3.13335 3.10460 -0.04104 -0.00100 3.13654 -0.00571 3.13092 -3.14102 -0.00438 0.00409 -3.13716 3.13534 -0.00590 0.00216 -3.13901 -3.13538 0.00664 -0.00289 3.13964 3.13835 -0.00231 -0.00019 3.14047 3.14098 -0.00155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000021 0.005736 0.001583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.250117e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 4 5 8 3 6 7 35 36 6 22 23 7 24 25 26 27 28 29 9 30 31 10 12 11 13 14 32 33 15 34 16 37 17 18 16 38 39 19 40 20 41 21 42 21 43 44 1.484 1.481 1.4826 1.4445 1.4868 1.4899 1.0258 1.038 1.5367 1.1202 1.1043 1.539 1.1071 1.1203 1.1163 1.1025 1.106 1.1198 1.5254 1.1208 1.1094 1.4287 1.4181 1.5233 1.4192 1.5359 1.1105 1.1044 1.4124 1.0971 1.4121 1.0974 1.4162 1.4196 1.4123 1.0957 1.0958 1.415 1.0953 1.4119 1.0979 1.413 1.0963 1.4154 1.0965 1.0959 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 6 2 2 35 1 1 1 6 6 22 1 1 1 7 7 24 2 2 2 4 4 26 2 2 2 5 5 28 1 1 1 9 9 30 8 8 10 9 9 11 10 10 10 14 14 32 9 9 15 10 10 16 11 11 17 12 12 16 13 13 15 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 8 8 6 7 7 35 36 36 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 9 30 31 30 31 31 10 12 12 11 13 13 14 32 33 32 33 33 15 34 34 16 37 37 17 18 18 16 38 38 15 39 39 19 40 40 20 41 41 21 42 42 21 43 43 20 44 44 110.5651 113.2453 112.5338 109.5957 113.0241 110.5428 110.6248 113.5704 112.5221 110.4671 111.0582 108.9495 109.056 109.2435 108.0144 110.1732 109.021 111.7385 109.3611 108.5992 107.895 109.9497 111.2863 107.588 108.7987 110.7019 108.5095 110.0717 108.417 110.9658 109.7057 109.0187 108.6379 113.5486 111.6199 106.9149 108.4926 109.6541 106.3514 122.1172 118.7328 119.1091 122.6994 118.5937 118.7036 116.2881 108.157 110.2788 107.614 107.5733 106.4797 121.6917 118.7111 119.5971 121.8504 118.6433 119.5042 122.9093 118.7993 118.2574 119.306 120.2258 120.4672 119.4449 120.135 120.4194 120.7997 119.6351 119.5625 121.1772 119.26 119.5624 120.4577 119.6083 119.9339 120.0881 119.846 120.0659 119.2196 120.3857 120.3947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 6 6 7 7 3 3 3 7 7 7 3 3 3 6 6 6 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 1 1 30 30 31 31 8 8 12 12 8 8 10 10 9 9 9 13 13 13 9 9 11 11 10 10 32 32 33 33 9 9 34 34 10 10 37 37 11 11 18 18 11 11 17 17 12 12 38 38 14 14 40 40 14 14 41 41 17 17 42 42 18 18 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 22 23 6 22 23 7 24 25 7 24 25 9 30 31 9 30 31 35 36 35 36 4 26 27 4 26 27 5 28 29 5 28 29 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 10 12 10 12 10 12 11 13 11 13 15 34 15 34 14 32 33 14 32 33 16 37 16 37 17 18 17 18 17 18 16 38 16 38 15 39 15 39 19 40 19 40 20 41 20 41 13 39 13 39 21 42 21 42 21 43 21 43 20 44 20 44 19 44 19 58.1177 -63.0225 178.1239 -174.5361 64.3236 -54.5299 -58.041 -178.057 62.7759 174.222 54.206 -64.9612 64.7526 -58.2657 -174.1817 -168.9396 68.0421 -47.8738 152.196 -80.1622 -84.0238 43.6181 -176.9388 62.4416 -56.3034 57.838 -62.7815 178.4735 178.7367 58.7341 -60.4956 -58.0054 -178.0081 62.7622 -57.707 64.4015 -176.4459 64.6155 -173.2761 -54.1234 -177.5363 -55.4278 63.7248 57.8352 177.0544 -64.0953 177.6454 -63.1355 55.7148 -64.8454 54.3737 173.224 63.3261 -119.0218 -171.9542 5.6979 -56.19 121.4621 -2.2742 177.0578 -179.9177 -0.5857 -177.68 2.1659 0.044 179.8899 -96.3951 142.4607 26.3923 84.2736 -36.8706 -152.939 0.6885 -178.7787 -179.9523 0.5805 -19.5113 162.6473 101.9213 -75.9201 -143.7011 38.4575 0.4193 -179.9521 -179.4253 0.2033 -0.2308 -179.9412 179.2319 -0.4785 -177.9587 2.6396 -0.1063 -179.5079 177.8765 -2.3514 -0.0662 179.706 -0.3255 179.3841 -179.9532 -0.2436 0.2191 -179.7434 179.6212 -0.3414 0.1273 -179.8518 -179.6441 0.3768 -0.1559 179.9032 179.8065 -0.1344 -0.0152 179.9257 179.9639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.21269999999987 AuxInfo=1/0/N:21,19,20,16,15,17,18,13,12,4,5,6,7,11,8,14,10,9,3,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3/rA:44NNNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2s4;s2s5;s1;s8;s9;s10;s9;s10;s11;s12;s13s15;s14;s14;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s3;s3;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.901004 0.000000 4.226417 1.433166 0.000000 1.499857 2.483174 3.732448 0.000000 1.501483 2.477918 3.779677 2.452700 0.000000 2.481247 1.507443 2.373701 1.539093 2.899578 0.000000 2.473774 1.510047 2.454198 2.898122 1.540821 2.459452 0.000000 1.500856 4.301251 5.678518 2.483841 2.460014 3.832574 3.811555 0.000000 2.502650 5.225473 6.521075 2.952423 3.820855 4.351847 4.975406 1.511983 0.000000 3.118465 5.719686 6.856554 3.578886 4.524122 4.685108 5.428589 2.567345 1.408952 0.000000 3.081260 5.437527 6.414424 3.816726 4.300472 4.535837 4.929528 3.040720 2.554609 1.505181 0.000000 3.590324 6.063741 7.382580 3.661325 4.802986 5.150928 6.015265 2.496945 1.405482 2.428725 3.829323 0.000000 4.450297 6.905323 7.979299 4.652470 5.893775 5.719498 6.756108 3.839470 2.428675 1.406611 2.500836 2.783534 0.000000 3.231590 4.826098 5.548488 3.556026 4.402893 3.788655 4.571733 3.796326 3.452900 2.534514 1.508941 4.661941 3.311399 0.000000 4.788892 7.183734 8.424542 4.711581 6.105098 6.098459 7.227264 3.795474 2.437168 2.813154 4.317382 1.395138 2.416326 5.119937 0.000000 5.139511 7.557899 8.696128 5.134393 6.567985 6.350717 7.550039 4.321374 2.812119 2.437667 3.796295 2.416074 1.394706 4.562497 1.398312 0.000000 3.836308 5.045578 5.656992 3.597334 5.126582 3.724560 5.201454 4.421479 3.803883 2.937509 2.552463 4.716838 3.296837 1.402286 4.942727 4.328929 0.000000 3.648643 4.635666 5.103441 4.115155 4.417942 3.913323 4.203901 4.520799 4.562771 3.794529 2.504891 5.865105 4.671948 1.407262 6.458777 5.950881 2.422776 0.000000 4.667041 5.084782 5.345596 4.181935 5.764605 3.792640 5.474606 5.528521 5.075723 4.322526 3.828967 5.937026 4.637069 2.428328 6.161305 5.576376 1.398210 2.792392 0.000000 4.515398 4.682343 4.761251 4.635390 5.147603 3.980573 4.542502 5.608108 5.664930 4.942759 3.796642 6.881992 5.693776 2.431459 7.429090 6.907373 2.795419 1.395655 2.416441 0.000000 4.967292 4.912231 4.892995 4.669460 5.779687 3.924659 5.178546 6.048291 5.884874 5.161067 4.320033 6.918204 5.685217 2.811979 7.306952 6.754656 2.425971 2.423918 1.397233 1.399249 0.000000 2.186082 2.773730 4.053444 1.110888 2.765823 2.185559 3.357153 2.781261 3.331590 4.258671 4.740067 3.672862 5.249346 4.625596 4.783803 5.475040 4.585187 5.221611 5.144475 5.719099 5.687891 0.000000 2.127309 3.444269 4.536454 1.113493 3.410767 2.170582 3.885773 2.704385 2.549617 2.953866 3.417763 3.148094 3.803070 3.131610 3.952903 4.235311 2.867597 4.007565 3.585610 4.548086 4.373002 1.793597 0.000000 2.133406 3.442667 4.612010 3.412097 1.110173 3.899144 2.175632 2.661427 4.081472 4.693391 4.312729 5.152070 6.096338 4.651075 6.451422 6.851968 5.608561 4.554976 6.346863 5.441575 6.279888 3.775032 4.241010 0.000000 2.190673 2.738732 4.069224 2.753907 1.112375 3.326137 2.181997 2.777229 4.182190 5.140601 5.173043 4.891676 6.454292 5.347115 6.253935 6.929925 5.932908 5.476986 6.566045 6.159562 6.674795 2.601878 3.774292 1.792313 0.000000 2.771818 2.194635 2.680204 2.186790 3.353965 1.113906 2.767034 4.145303 4.494257 4.487204 4.054566 5.461880 5.471406 3.029676 6.285922 6.292867 2.985471 2.974152 2.892777 2.884677 2.846237 3.104231 2.464975 4.167599 4.047423 0.000000 3.448663 2.128631 2.573087 2.184696 3.891965 1.111805 3.415303 4.657581 4.997552 5.343734 5.352851 5.580249 6.205056 4.505949 6.401417 6.687655 4.112558 4.719665 3.944484 4.575465 4.194242 2.482024 2.536925 4.940758 4.124378 1.789671 0.000000 3.437242 2.139230 2.706682 3.897628 2.176990 3.418780 1.108940 4.625701 5.914016 6.438551 5.914388 6.912422 7.792807 5.612717 8.179721 8.568913 6.291123 5.122053 6.509720 5.393773 6.098919 4.172726 4.935533 2.515281 2.484230 3.775657 4.246196 0.000000 2.731864 2.195850 2.770529 3.316213 2.180671 2.750806 1.112319 4.091800 5.099756 5.266268 4.481877 6.295964 6.571789 3.985196 7.412902 7.533191 4.756835 3.345868 4.969265 3.648146 4.482012 4.041959 4.104820 2.483639 3.099105 2.591287 3.765084 1.795469 0.000000 2.184590 4.542987 5.972891 2.839363 2.706455 4.249929 4.164195 1.114403 2.164154 3.470087 4.133624 2.554690 4.588970 4.860308 3.947774 4.783276 5.359745 5.573648 6.410917 6.590494 6.965994 2.684543 3.193877 2.972892 2.555338 4.798528 4.953353 4.827290 4.688860 0.000000 2.117886 4.880844 6.210545 3.425655 2.681383 4.596301 4.060995 1.116617 2.145849 2.862712 3.015678 3.200509 4.157053 4.018321 4.398955 4.782266 4.921103 4.571617 6.071671 5.792423 6.450539 3.804091 3.690854 2.398912 3.127816 4.769844 5.531953 4.750199 4.191605 1.782526 0.000000 4.154250 6.475995 7.384862 4.927429 5.287369 5.590814 5.888212 3.985195 3.384976 2.156236 1.112937 4.534776 2.660885 2.139444 4.794902 4.025783 3.124559 2.922743 4.337178 4.192992 4.772231 5.845149 4.479217 5.156426 6.183658 5.014730 6.391938 6.827183 5.331641 5.053058 3.767421 0.000000 2.644219 5.089569 6.124964 3.759995 3.587086 4.477843 4.311249 2.617137 2.690401 2.152576 1.115130 4.073025 3.379994 2.145307 4.833017 4.555602 3.385677 2.633758 4.533187 4.003717 4.784926 4.638554 3.681575 3.386965 4.503882 4.098653 5.439709 5.193000 3.871324 3.709981 2.283830 1.770237 0.000000 3.802188 6.065029 7.430415 3.799310 4.774545 5.327154 6.065121 2.677254 2.163376 3.416584 4.713460 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AuxInfo=1/0/N:21,19,20,16,15,17,18,13,12,4,5,6,7,11,8,14,10,9,3,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3/rA:44NNNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2s4;s2s5;s1;s8;s9;s10;s9;s10;s11;s12;s13s15;s14;s14;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s3;s3;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.894584 0.000000 4.245025 1.444532 0.000000 1.484001 2.476134 3.754002 0.000000 1.480954 2.482411 3.791049 2.437107 0.000000 2.481654 1.486810 2.395392 1.536720 2.888969 0.000000 2.476639 1.489944 2.447486 2.882450 1.539000 2.446475 0.000000 1.482591 4.305733 5.696931 2.477298 2.464583 3.824504 3.814987 0.000000 2.516350 5.275111 6.577470 3.059132 3.828112 4.410290 4.975549 1.525401 0.000000 3.180187 5.798346 6.946139 3.810071 4.483299 4.855588 5.400279 2.585563 1.428655 0.000000 3.199783 5.539886 6.539809 4.121666 4.210129 4.812350 4.885994 3.063015 2.590920 1.523298 0.000000 3.587483 6.121662 7.437699 3.706024 4.871427 5.152450 6.047945 2.533276 1.418064 2.454197 3.873846 0.000000 4.508131 6.996451 8.077947 4.889546 5.870006 5.894276 6.731503 3.867500 2.448692 1.419238 2.532060 2.797785 0.000000 3.388653 4.979499 5.711573 3.979835 4.328486 4.183525 4.514056 3.861843 3.544420 2.598403 1.535876 4.770717 3.380506 0.000000 4.811647 7.265887 8.500484 4.815942 6.175785 6.141841 7.260935 3.849294 2.471847 2.855428 4.377656 1.412362 2.439139 5.239006 0.000000 5.187642 7.654811 8.791453 5.323157 6.599109 6.470937 7.558500 4.372495 2.848736 2.474576 3.849196 2.437613 1.412128 4.661221 1.412280 0.000000 3.906607 5.128497 5.728737 3.975470 5.030872 4.025246 5.070490 4.464568 3.892382 3.016260 2.593826 4.835133 3.404470 1.416172 5.086858 4.464893 0.000000 3.928630 4.935330 5.427168 4.638568 4.428924 4.488875 4.266509 4.657588 4.700286 3.877349 2.544584 6.018676 4.740427 1.419603 6.605044 6.056626 2.434008 0.000000 4.786261 5.240551 5.481914 4.627746 5.717210 4.199844 5.376883 5.615692 5.202664 4.424149 3.888913 6.099458 4.757106 2.461658 6.341418 5.733632 1.414968 2.812995 0.000000 4.807352 5.056770 5.171645 5.213437 5.197584 4.652390 4.629622 5.772252 5.834002 5.052336 3.856750 7.077226 5.790655 2.466555 7.616119 7.046585 2.821254 1.411883 2.439780 0.000000 5.188771 5.211486 5.201592 5.213519 5.799606 4.518342 5.181477 6.191893 6.051002 5.280146 4.391048 7.118241 5.804270 2.856377 7.509041 6.915936 2.454752 2.449556 1.413036 1.415366 0.000000 2.156755 2.759053 4.061695 1.120154 2.737249 2.177218 3.315554 2.797024 3.529840 4.559527 5.046977 3.864335 5.595850 5.062933 5.054819 5.816131 5.058072 5.717418 5.702370 6.299307 6.297001 0.000000 2.118013 3.427822 4.555291 1.104269 3.389853 2.167832 3.872307 2.681266 2.659739 3.297497 3.885333 3.107797 4.142364 3.753753 4.003180 4.452194 3.466603 4.688014 4.218580 5.273831 5.076102 1.799785 0.000000 2.118366 3.437119 4.608710 3.393615 1.107057 3.882044 2.173421 2.664940 4.032951 4.534268 4.048441 5.194956 5.953398 4.372491 6.475029 6.795605 5.337023 4.324076 6.108541 5.247307 6.078274 3.748900 4.218678 0.000000 2.162708 2.760340 4.091002 2.744677 1.120311 3.321882 2.173348 2.797052 4.257093 5.172696 5.130121 5.055993 6.521522 5.359645 6.435376 7.069069 5.969161 5.541459 6.663104 6.285107 6.814667 2.567809 3.754090 1.800795 0.000000 2.759377 2.159153 2.696682 2.171030 3.317267 1.116347 2.744589 4.102293 4.467770 4.572837 4.306202 5.357978 5.539464 3.389175 6.202124 6.283272 3.141744 3.607587 3.148720 3.620935 3.402925 3.094783 2.462277 4.118527 4.024209 0.000000 3.440728 2.101603 2.584545 2.185142 3.874674 1.102496 3.386927 4.650331 5.094132 5.590231 5.707154 5.608620 6.478363 5.016854 6.494664 6.892667 4.595406 5.389886 4.590605 5.392766 5.010171 2.481706 2.538614 4.917059 4.113859 1.800881 0.000000 3.431773 2.117672 2.683554 3.871694 2.177103 3.396288 1.106044 4.630793 5.915381 6.385643 5.809200 6.971077 7.748578 5.485638 8.236481 8.579866 6.119411 5.070831 6.361492 5.362774 6.016994 4.110364 4.911100 2.527029 2.464383 3.752865 4.203458 0.000000 2.756427 2.160557 2.742570 3.310298 2.178494 2.742032 1.119846 4.095533 5.054115 5.174800 4.392232 6.265348 6.463752 3.806289 7.363659 7.449728 4.452326 3.309253 4.658958 3.585478 4.276393 4.018857 4.106928 2.474500 3.097440 2.565170 3.740747 1.808055 0.000000 2.163050 4.582211 6.022799 2.758057 2.820944 4.204905 4.246220 1.120808 2.160468 3.480368 4.155157 2.571492 4.603344 4.950501 3.981067 4.816429 5.438494 5.742485 6.547423 6.804149 7.165880 2.609523 3.033195 3.135439 2.692575 4.726013 4.881781 4.936313 4.767742 0.000000 2.094261 4.823083 6.174338 3.403316 2.584700 4.575700 4.000775 1.109394 2.167017 2.866042 2.985664 3.263654 4.187130 4.002254 4.482889 4.853129 4.899668 4.602380 6.077124 5.840581 6.488779 3.749474 3.708184 2.299465 2.994731 4.753251 5.507775 4.668867 4.176632 1.785239 0.000000 4.278546 6.593029 7.536307 5.229462 5.198573 5.890622 5.860703 4.001235 3.397974 2.146589 1.110469 4.546280 2.658735 2.150410 4.816433 4.039815 3.167057 2.925618 4.389028 4.217125 4.819442 6.142628 4.945156 4.890395 6.121791 5.313735 6.776000 6.726339 5.278673 5.055253 3.749753 0.000000 2.785703 5.176090 6.239035 4.015007 3.490764 4.725756 4.284798 2.650110 2.730987 2.169397 1.104397 4.122952 3.408195 2.145430 4.896426 4.609138 3.391563 2.669018 4.561496 4.052766 4.833536 4.853469 4.064467 3.118817 4.413233 4.359020 5.728667 5.093270 3.851933 3.738095 2.258134 1.774439 0.000000 3.768703 6.102925 7.463438 3.744904 4.874917 5.255559 6.115541 2.704934 2.170128 3.443318 4.756702 1.097148 3.894910 5.609490 2.174663 3.431494 5.682228 6.772679 6.871455 7.800183 7.849533 3.576273 3.317729 5.281576 4.811323 5.676254 5.624736 6.953025 6.520040 2.268171 3.490480 5.499401 4.831591 0.000000 4.904882 2.045207 1.025805 4.470504 4.204841 3.251685 2.869388 6.304455 7.318785 7.785761 7.381935 8.148485 8.966284 6.634936 9.279050 9.653104 6.728048 6.287141 6.498140 6.045466 6.157195 4.583058 5.358711 4.973046 4.302134 3.691441 3.358757 2.713179 3.340601 6.512638 6.724276 8.378539 6.982376 8.073598 0.000000 4.502748 2.088858 1.038015 4.212260 4.082887 2.823671 2.619471 5.983476 6.788466 6.951988 6.344415 7.774896 8.063812 5.362045 8.777760 8.909279 5.426632 4.865624 5.031481 4.426311 4.518934 4.732369 4.927029 4.735179 4.604905 2.708921 3.166317 2.865521 2.479844 6.473320 6.359476 7.259722 6.070956 7.932828 1.716238 0.000000 5.248108 7.603388 8.575700 5.677631 6.553540 6.506003 7.284079 4.750785 3.439303 2.170668 2.702789 3.895137 1.097432 3.359899 3.432162 2.173682 3.363212 4.624065 4.614627 5.601691 5.604354 6.486580 4.944377 6.558474 7.312121 5.986291 7.105948 8.296984 6.862174 5.582829 4.946068 2.445526 3.708347 4.992230 9.501472 8.438705 0.000000 5.694136 8.023927 9.257349 5.548479 7.021909 6.885303 8.124019 4.713152 3.460517 3.951092 5.473334 2.180228 3.437037 6.302326 1.095698 2.182733 6.054143 7.676109 7.243832 8.648332 8.465040 5.623465 4.720543 7.373868 7.159871 7.034127 7.115251 9.079906 8.307315 4.641420 5.378964 5.889030 5.973408 2.505837 10.004298 9.607773 4.343395 0.000000 6.257161 8.647669 9.732894 6.324114 7.679853 7.406418 8.596522 5.468121 3.944479 3.462233 4.711143 3.435772 2.179132 5.432907 2.182311 1.095804 5.105282 6.821766 6.276726 7.739805 7.510692 6.813879 5.393316 7.872682 8.158559 7.163993 7.757873 9.632393 8.444696 5.888239 5.924841 4.732127 5.550145 4.343445 10.619821 9.823864 2.502760 2.522685 0.000000 4.062938 5.550922 6.275020 3.955429 5.379505 4.280092 5.624378 4.365484 3.485422 2.657377 2.812994 4.163395 2.724241 2.176957 4.211221 3.569571 1.095280 3.430267 2.175090 3.916474 3.442325 4.935534 3.184989 5.759392 6.197721 3.584582 4.714688 6.714271 5.176944 5.234762 4.942692 3.375203 3.734344 5.051394 7.269201 6.122303 2.807096 5.115951 4.156495 0.000000 4.098848 5.233020 5.782916 5.082436 4.333573 5.038544 4.274461 4.706870 4.947082 4.194527 2.724310 6.338358 5.173050 2.178126 7.022083 6.521443 3.429646 1.097897 3.910871 2.174476 3.441356 6.084933 5.281876 3.962811 5.442896 4.299682 6.034450 4.918153 3.317536 5.780619 4.397890 2.952528 2.469141 7.047582 6.533169 5.220755 5.076803 8.111599 7.327863 4.339394 0.000000 5.481111 5.737940 5.878525 5.059169 6.481420 4.572013 6.110427 6.290534 5.762053 5.055257 4.767988 6.461874 5.186460 3.449482 6.561161 5.964418 2.176435 3.909274 1.096310 3.435631 2.178210 6.054067 4.514514 6.985752 7.344675 3.600759 4.712260 7.104700 5.492462 7.134737 6.875449 5.261117 5.511618 7.204074 6.895655 5.499621 5.048033 7.355710 6.387085 2.497008 5.007152 0.000000 5.515532 5.439615 5.358252 5.990611 5.650691 5.298064 4.903797 6.539013 6.754036 6.012879 4.720498 8.044292 6.804849 3.455309 8.645157 8.090298 3.917671 2.176343 3.436280 1.096452 2.181844 7.031701 6.184172 5.603433 6.727306 4.322456 6.042043 5.445516 3.798068 7.551667 6.500618 5.002846 4.750633 8.728256 6.122437 4.481888 6.589854 9.688379 8.792460 5.012909 2.499237 4.346188 0.000000 6.097308 5.691888 5.408630 5.988097 6.609559 5.085243 5.802255 7.187204 7.082891 6.349201 5.486830 8.105385 6.822987 3.952266 8.473765 7.884332 3.448858 3.444611 2.182704 2.184901 1.095890 7.025267 5.879492 6.937062 7.587440 3.992897 5.422092 6.548904 4.907403 8.122522 7.513006 5.890427 5.907225 8.803474 6.316642 4.643148 6.591789 9.392696 8.428741 4.347437 4.348143 2.514422 2.519158 0.000000 0.4033357 0.2584162 0.1899401 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 248 249 250 250 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75201 LenC2= 13611 LenP2D= 43578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.67D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 248 249 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -862.405257954625 -862.520239002749 -0.114981048124 -862.718006950076 -0.197767947327 -862.718196341047 -0.000189390971 -862.724805326523 -0.006608985476 -862.725258020487 -0.000452693964 -862.725304200745 -0.000046180258 -862.725308441430 -0.000004240685 -862.725256652772 0.000051788657 -862.725257000728 -0.000000347956 -862.725257090421 -0.000000089693 -862.725257341656 -0.000000251235 -862.725257351267 -0.000000009611 -862.725257351769 -0.000000000502 -862.725257351894 -0.000000000126 -862.725257351927 -0.000000000033 -862.725257352 16 8.587970434127e+02 -5.425738593668e+03 1.994079174081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33485083e-01 -8.04540003e-02 6.98087327e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 7 7 7 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 1 -0.004946076 -0.017538203 0.001958077 0.023822783 0.007478914 0.005625599 -0.019753270 -0.006662675 -0.002757969 0.006606356 0.011974348 -0.000252185 0.005507809 0.012908633 0.001140173 -0.000711816 -0.008813285 -0.003423795 -0.005185955 -0.012883716 -0.004030558 -0.003864851 0.011850262 0.006363399 -0.006640778 -0.009720502 0.002279458 0.003612294 0.007823731 0.006146658 -0.000215830 -0.002472962 0.018284820 -0.001804668 -0.004601723 0.000142665 0.000784870 0.003783535 -0.000446702 0.000109794 -0.000507440 0.006698989 0.005631927 -0.007939153 -0.005321725 0.010182397 -0.000043966 -0.005688678 0.004826568 -0.003087327 -0.001989814 0.000267822 -0.000067619 0.001298227 0.001377360 0.000950799 -0.010198809 -0.006523317 0.007307876 0.004553196 -0.004738891 0.006278259 -0.006586734 -0.002402059 -0.003748551 0.001887726 -0.005329953 -0.001425946 0.002817222 0.000758599 0.000051843 -0.001518925 -0.000030648 -0.002609779 -0.002839876 -0.002503665 -0.002193989 0.002977234 -0.001021989 -0.000241020 0.005714121 -0.000028383 -0.000545946 -0.001910717 0.001658548 0.003039837 -0.002755931 -0.000699101 -0.001698649 -0.002631124 -0.003053861 -0.000470605 -0.002543791 0.001029521 -0.001592436 -0.002418581 0.001946564 0.003070584 -0.005901529 -0.002852771 -0.003761359 0.000995691 -0.006204166 -0.002762953 -0.004818355 0.005981381 0.014714650 0.004206705 0.001705864 0.004507212 0.001015930 0.002501248 -0.004279598 -0.002330837 0.004710095 0.000404765 -0.002415107 0.002636534 -0.002617684 -0.001004234 -0.000338878 -0.000621612 0.006415455 0.000576545 -0.000140373 -0.005100105 -0.003983608 0.003502958 0.002077120 -0.003400345 0.003400868 -0.003712383 0.023822783 0.005811911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -862.735804892295 -862.735893953540 -0.000089061245 -862.735892973193 0.000000980348 -862.735781656548 0.000111316645 -862.735782410256 -0.000000753709 -862.735782207180 0.000000203077 -862.735782603191 -0.000000396011 -862.735782607140 -0.000000003950 -862.735782607534 -0.000000000394 -862.735782607612 -0.000000000077 -862.735782607587 0.000000000025 -862.735782608 11 8.582028171394e+02 -5.370048332561e+03 1.966490858775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 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 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 -14.005047 -13.988973 -13.984957 -9.922763 -9.916407 -9.912812 -9.911622 -9.911377 -9.910445 -9.906687 -9.904533 -9.903847 -9.902492 -9.901172 -9.900918 -9.900105 -9.899768 -9.899176 -9.898443 -9.896842 -9.893585 -0.879332 -0.836581 -0.780553 -0.767508 -0.722702 -0.709551 -0.687660 -0.680910 -0.668846 -0.664449 -0.626046 -0.607741 -0.571311 -0.563414 -0.541314 -0.537485 -0.524879 -0.506272 -0.487178 -0.457860 -0.451142 -0.445542 -0.436201 -0.425082 -0.410697 -0.409830 -0.399693 -0.396113 -0.394380 -0.389336 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2.943909 2.909605 3.956119 3.833504 57.408807 57.406599 57.405499 57.412840 57.409343 57.407314 57.405769 57.412532 57.382927 57.400771 57.395089 57.393793 57.396026 57.389809 57.402738 57.384472 57.381480 57.385490 80.082066 80.063317 80.071880 8.582028171394D+02 PT4555S 2017-11-22T00:28:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N N N 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 H -0.088076 -0.076456 -0.536376 -0.361462 -0.343061 -0.378041 -0.436518 -0.571185 0.345703 0.352495 -0.732524 -0.463876 -0.406386 0.518844 -0.244685 -0.262321 -0.407838 -0.411787 -0.252020 -0.247800 -0.254480 0.200822 0.234207 0.196943 0.198559 0.229754 0.219238 0.208810 0.201589 0.207604 0.217374 0.225776 0.238668 0.244814 0.286105 0.252810 0.256910 0.230776 0.231002 0.262036 0.229962 0.227761 0.226066 0.230263 0.00000 -9.91281 -9.91162 -9.91138 -9.91045 -9.90669 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22.70104 22.71339 22.78627 22.79764 31.44704 31.52452 31.55419 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 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-0.03506 -0.11741 -0.04174 -0.02394 0.01712 0.01251 0.00050 -0.02288 -0.01539 -0.01942 -0.00697 0.03487 -0.05487 0.04137 0.00191 -0.00645 -0.01098 -0.00054 1 N 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 1 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.15941 0.83086 0.83133 0.75474 0.91600 1.19069 0.90245 0.08491 0.36882 0.03710 1.15954 0.83074 0.84640 0.75679 0.90084 1.16169 0.89427 0.09838 0.36049 0.04348 1.15943 0.83104 0.84741 0.76897 0.89013 0.91251 1.22711 0.16424 0.17267 0.56864 1.17432 0.81416 0.73077 0.63351 0.92462 0.90396 0.80920 0.12297 0.15916 0.07230 1.17433 0.81417 0.73236 0.62030 0.83061 0.92040 0.88239 0.05569 0.17194 0.14102 1.17434 0.81409 0.73407 0.63560 0.81956 0.92478 0.88705 0.06519 0.18445 0.15263 1.17436 0.81408 0.73359 0.63707 0.91208 0.90391 0.80958 0.17016 0.20002 0.06955 1.17431 0.81408 0.72700 0.70460 0.83234 0.90265 0.90833 0.05690 0.25928 0.18507 1.17440 0.81383 0.75398 0.42419 0.86801 0.90870 0.80177 -0.02051 -0.21347 0.14124 1.17440 0.81383 0.75292 0.44487 0.88185 0.89681 0.79737 -0.06015 -0.14651 0.11460 1.17421 0.81407 0.71756 0.76832 0.92102 0.87822 0.89729 0.18460 0.13670 0.20434 1.17440 0.81400 0.75270 0.55320 0.88745 0.92387 0.79913 0.12760 0.19330 0.21437 1.17439 0.81401 0.75206 0.54644 0.88742 0.92569 0.80181 0.09787 0.19034 0.20222 1.17445 0.81396 0.76183 0.38453 0.81911 0.83005 0.91126 0.03187 0.00941 -0.22712 1.17441 0.81414 0.75352 0.53580 0.88268 0.92058 0.80349 0.07092 0.07837 0.21056 1.17441 0.81414 0.75383 0.53645 0.89796 0.90579 0.80182 0.17150 -0.01336 0.21528 1.17438 0.81401 0.75088 0.56896 0.84193 0.86070 0.91363 0.20967 0.18584 0.07484 1.17439 0.81406 0.75066 0.55408 0.83287 0.85011 0.93096 0.15512 0.13352 0.20139 1.17442 0.81412 0.75468 0.52876 0.82411 0.84145 0.93664 0.11902 0.09678 0.15498 1.17442 0.81413 0.75409 0.52672 0.83448 0.85223 0.91591 0.20967 0.18031 -0.01802 1.17441 0.81417 0.75352 0.53578 0.83538 0.85405 0.91562 0.17033 0.17017 0.02836 0.50986 0.29878 0.51485 0.26469 0.51548 0.28799 0.50962 0.29905 0.50969 0.27775 0.51338 0.25881 0.51541 0.27596 0.50855 0.29573 0.51237 0.28578 0.51412 0.27330 0.51001 0.26760 0.51303 0.25498 0.51671 0.24472 0.50155 0.21026 0.49961 0.25165 0.51648 0.23765 0.51608 0.25677 0.51617 0.25613 0.51575 0.23448 0.51707 0.25998 0.51643 0.26022 0.51678 0.26044 0.51622 0.25705 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 N N N 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 H -0.076317 -0.052615 -0.542124 -0.344960 -0.343218 -0.391760 -0.424407 -0.564546 0.347867 0.330004 -0.696336 -0.440016 -0.392244 0.490648 -0.244485 -0.257826 -0.394828 -0.397141 -0.244961 -0.243944 -0.251798 0.191364 0.220460 0.196527 0.191338 0.212563 0.227809 0.208629 0.195722 0.201851 0.212583 0.222392 0.231988 0.238573 0.288186 0.248736 0.245872 0.227148 0.227700 0.249767 0.222943 0.223346 0.222775 0.226735 0.00000 -1.83422075e-02 8.37153410e-02 6.47485530e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0466 0.2128 1.6457 1.6601 -120.2386 -121.9014 -122.0530 -7.2662 -10.1081 0.4863 1.1590 -0.5037 -0.6553 -7.2662 -10.1081 0.4863 11.3597 -9.4319 8.6280 -3.2798 27.3821 13.8378 14.8148 13.3742 -5.2405 14.8385 -3954.9115 -2909.5936 -953.0036 227.1829 -204.3821 160.1907 192.0232 -8.3092 158.4732 -1203.4768 -962.5846 -633.9689 96.6670 -6.5216 107.8025 0 -862.7357826 6.691E-9 2.401E-5 0.8616981,-0.3744881,-0.48721,-5.4022249,-7.5151103,0.3615893 C01 [X(C18H23N3)] -0.0183422 0.0837153 0.6474855 @ 0.000027320 -0.000036155 -0.000021184 -0.000022875 -0.000045382 -0.000005193 -0.000068033 0.000041540 0.000008894 0.000026936 -0.000007852 0.000088030 0.000050727 0.000021162 -0.000013082 0.000050138 0.000051572 -0.000046770 -0.000027000 0.000008192 0.000048975 -0.000083861 0.000079683 -0.000055144 0.000022113 -0.000020166 0.000002713 0.000000346 0.000038684 -0.000006147 -0.000008539 0.000006526 -0.000012639 0.000012035 0.000004188 0.000012243 -0.000003598 -0.000003810 -0.000026104 0.000010384 -0.000056538 0.000023512 -0.000001551 0.000017575 0.000015106 -0.000018625 -0.000002487 0.000009564 -0.000000610 -0.000006694 0.000000039 -0.000009254 0.000030224 -0.000000151 -0.000036649 -0.000001085 -0.000001360 0.000002932 -0.000014733 -0.000010907 0.000004179 -0.000008811 -0.000004729 -0.000009636 -0.000022884 -0.000018897 0.000024357 0.000008741 -0.000000237 -0.000009101 0.000000859 0.000014772 -0.000008059 -0.000012351 0.000014407 -0.000001577 -0.000008191 -0.000009805 -0.000004898 -0.000008626 0.000011521 0.000020078 -0.000009307 0.000020807 0.000011862 0.000016658 -0.000004583 0.000003605 -0.000028995 0.000004554 0.000017610 -0.000007017 0.000019881 0.000005556 0.000006074 0.000030594 -0.000015500 0.000004164 -0.000038343 0.000004643 0.000003163 -0.000013148 0.000044521 -0.000002511 -0.000009996 0.000008583 -0.000048635 -0.000018388 -0.000005088 -0.000003934 -0.000004354 -0.000004363 0.000006610 0.000003041 -0.000003841 0.000003233 0.000004222 0.000000171 0.000014094 0.000002889 -0.000001229 -0.000001710 -0.000017389 -0.000005187 0.000001533 0.000005467 -0.000003274 -0.000003747 -0.000006114 0.000004251 -0.000002856 0.000003431 258.21269999999987 AuxInfo=1/0/N:21,19,20,16,15,17,18,13,12,4,5,6,7,11,8,14,10,9,3,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3/rA:44NNNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2s4;s2s5;s1;s8;s9;s10;s9;s10;s11;s12;s13s15;s14;s14;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s3;s3;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000216760 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H23N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 258.21269999999987 0 1 AuxInfo=1/0/N:21,19,20,16,15,17,18,13,12,4,5,6,7,11,8,14,10,9,3,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3/rA:44NNNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2s4;s2s5;s1;s8;s9;s10;s9;s10;s11;s12;s13s15;s14;s14;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s3;s3;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7404.inp" -scrdir="/scratch/" chk=000216760-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 000216760 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 14 14 14 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 1 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 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 1.0078250 2 2 2 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 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| 0.000285 0.000076 0.082322 0.026085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.184052e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1682.6188662030 256 596 256 76 76 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 0 258.21269999999987 AuxInfo=1/0/N:21,19,20,16,15,17,18,13,12,4,5,6,7,11,8,14,10,9,3,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3/rA:44NNNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2s4;s2s5;s1;s8;s9;s10;s9;s10;s11;s12;s13s15;s14;s14;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s3;s3;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.894584 0.000000 4.245025 1.444532 0.000000 1.484001 2.476135 3.754002 0.000000 1.480954 2.482411 3.791050 2.437108 0.000000 2.481654 1.486810 2.395392 1.536720 2.888970 0.000000 2.476638 1.489944 2.447487 2.882450 1.539000 2.446475 0.000000 1.482591 4.305733 5.696931 2.477298 2.464583 3.824504 3.814987 0.000000 2.516350 5.275111 6.577470 3.059131 3.828112 4.410290 4.975549 1.525401 0.000000 3.180188 5.798347 6.946139 3.810071 4.483300 4.855589 5.400280 2.585563 1.428655 0.000000 3.199783 5.539886 6.539809 4.121665 4.210129 4.812351 4.885993 3.063015 2.590920 1.523298 0.000000 3.587483 6.121661 7.437699 3.706023 4.871426 5.152450 6.047945 2.533275 1.418064 2.454197 3.873846 0.000000 4.508131 6.996451 8.077948 4.889546 5.870006 5.894276 6.731503 3.867500 2.448691 1.419237 2.532059 2.797785 0.000000 3.388653 4.979500 5.711573 3.979835 4.328486 4.183526 4.514056 3.861842 3.544419 2.598402 1.535875 4.770717 3.380506 0.000000 4.811647 7.265887 8.500484 4.815942 6.175784 6.141841 7.260934 3.849294 2.471847 2.855428 4.377656 1.412362 2.439139 5.239005 0.000000 5.187643 7.654811 8.791453 5.323157 6.599109 6.470938 7.558500 4.372496 2.848736 2.474576 3.849196 2.437614 1.412128 4.661221 1.412280 0.000000 3.906607 5.128497 5.728738 3.975470 5.030873 4.025247 5.070490 4.464568 3.892382 3.016260 2.593825 4.835133 3.404470 1.416172 5.086857 4.464892 0.000000 3.928630 4.935331 5.427169 4.638568 4.428924 4.488876 4.266509 4.657588 4.700286 3.877349 2.544584 6.018676 4.740426 1.419603 6.605043 6.056626 2.434008 0.000000 4.786261 5.240551 5.481914 4.627745 5.717210 4.199844 5.376883 5.615692 5.202663 4.424149 3.888912 6.099458 4.757106 2.461658 6.341417 5.733632 1.414968 2.812995 0.000000 4.807352 5.056770 5.171645 5.213436 5.197585 4.652390 4.629622 5.772252 5.834002 5.052336 3.856749 7.077226 5.790655 2.466556 7.616118 7.046585 2.821254 1.411883 2.439780 0.000000 5.188771 5.211486 5.201592 5.213519 5.799607 4.518343 5.181478 6.191893 6.051002 5.280145 4.391048 7.118241 5.804269 2.856377 7.509041 6.915936 2.454752 2.449556 1.413036 1.415365 0.000000 2.156755 2.759054 4.061696 1.120155 2.737249 2.177218 3.315554 2.797024 3.529840 4.559527 5.046977 3.864335 5.595850 5.062933 5.054818 5.816131 5.058072 5.717419 5.702370 6.299307 6.297001 0.000000 2.118013 3.427822 4.555291 1.104269 3.389853 2.167832 3.872307 2.681267 2.659739 3.297497 3.885333 3.107797 4.142365 3.753753 4.003180 4.452195 3.466603 4.688014 4.218580 5.273830 5.076102 1.799785 0.000000 2.118366 3.437119 4.608710 3.393615 1.107057 3.882044 2.173421 2.664940 4.032952 4.534268 4.048441 5.194956 5.953398 4.372491 6.475029 6.795606 5.337023 4.324077 6.108541 5.247307 6.078274 3.748900 4.218678 0.000000 2.162708 2.760340 4.091002 2.744677 1.120311 3.321881 2.173348 2.797052 4.257093 5.172696 5.130121 5.055993 6.521522 5.359645 6.435376 7.069070 5.969161 5.541459 6.663104 6.285107 6.814667 2.567808 3.754090 1.800795 0.000000 2.759377 2.159152 2.696682 2.171029 3.317267 1.116347 2.744589 4.102292 4.467769 4.572837 4.306202 5.357977 5.539464 3.389175 6.202124 6.283272 3.141745 3.607588 3.148721 3.620935 3.402926 3.094783 2.462276 4.118526 4.024208 0.000000 3.440727 2.101603 2.584545 2.185141 3.874674 1.102495 3.386927 4.650330 5.094131 5.590230 5.707154 5.608619 6.478362 5.016854 6.494663 6.892667 4.595405 5.389886 4.590605 5.392765 5.010171 2.481706 2.538613 4.917059 4.113858 1.800880 0.000000 3.431773 2.117673 2.683555 3.871695 2.177104 3.396288 1.106045 4.630793 5.915381 6.385643 5.809201 6.971077 7.748578 5.485639 8.236480 8.579866 6.119412 5.070831 6.361492 5.362775 6.016995 4.110364 4.911100 2.527029 2.464383 3.752864 4.203458 0.000000 2.756428 2.160557 2.742570 3.310298 2.178495 2.742033 1.119846 4.095533 5.054115 5.174801 4.392232 6.265348 6.463752 3.806289 7.363659 7.449729 4.452327 3.309254 4.658958 3.585478 4.276393 4.018858 4.106928 2.474501 3.097441 2.565169 3.740746 1.808056 0.000000 2.163050 4.582211 6.022800 2.758056 2.820944 4.204905 4.246219 1.120809 2.160468 3.480369 4.155157 2.571491 4.603344 4.950501 3.981067 4.816429 5.438494 5.742485 6.547423 6.804149 7.165880 2.609523 3.033196 3.135439 2.692575 4.726013 4.881781 4.936313 4.767742 0.000000 2.094261 4.823083 6.174338 3.403315 2.584699 4.575700 4.000775 1.109394 2.167017 2.866042 2.985664 3.263653 4.187130 4.002254 4.482888 4.853130 4.899669 4.602380 6.077124 5.840581 6.488780 3.749474 3.708184 2.299465 2.994730 4.753251 5.507775 4.668867 4.176632 1.785239 0.000000 4.278546 6.593029 7.536307 5.229462 5.198573 5.890622 5.860703 4.001235 3.397973 2.146589 1.110469 4.546279 2.658735 2.150409 4.816432 4.039814 3.167057 2.925618 4.389028 4.217125 4.819442 6.142628 4.945156 4.890395 6.121791 5.313735 6.776000 6.726340 5.278673 5.055253 3.749753 0.000000 2.785703 5.176090 6.239035 4.015006 3.490764 4.725756 4.284798 2.650109 2.730987 2.169397 1.104397 4.122951 3.408194 2.145429 4.896425 4.609138 3.391563 2.669018 4.561495 4.052766 4.833536 4.853469 4.064467 3.118818 4.413233 4.359020 5.728666 5.093270 3.851934 3.738094 2.258134 1.774439 0.000000 3.768704 6.102925 7.463439 3.744904 4.874917 5.255560 6.115541 2.704935 2.170129 3.443319 4.756702 1.097148 3.894911 5.609490 2.174662 3.431494 5.682229 6.772679 6.871456 7.800184 7.849533 3.576273 3.317731 5.281577 4.811323 5.676254 5.624737 6.953026 6.520041 2.268171 3.490480 5.499401 4.831590 0.000000 4.904881 2.045207 1.025805 4.470505 4.204842 3.251684 2.869388 6.304455 7.318785 7.785761 7.381935 8.148484 8.966284 6.634936 9.279050 9.653104 6.728049 6.287141 6.498140 6.045466 6.157196 4.583058 5.358711 4.973046 4.302134 3.691441 3.358758 2.713178 3.340601 6.512638 6.724275 8.378539 6.982376 8.073598 0.000000 4.502748 2.088858 1.038014 4.212260 4.082888 2.823671 2.619471 5.983476 6.788465 6.951987 6.344415 7.774895 8.063811 5.362045 8.777759 8.909279 5.426632 4.865625 5.031481 4.426310 4.518934 4.732369 4.927028 4.735179 4.604904 2.708920 3.166317 2.865521 2.479844 6.473320 6.359475 7.259722 6.070956 7.932829 1.716238 0.000000 5.248108 7.603388 8.575699 5.677630 6.553540 6.506004 7.284079 4.750785 3.439303 2.170667 2.702789 3.895137 1.097432 3.359898 3.432162 2.173681 3.363211 4.624065 4.614626 5.601690 5.604353 6.486580 4.944377 6.558474 7.312121 5.986291 7.105947 8.296984 6.862175 5.582829 4.946068 2.445525 3.708347 4.992230 9.501472 8.438705 0.000000 5.694136 8.023927 9.257349 5.548479 7.021909 6.885303 8.124019 4.713152 3.460517 3.951092 5.473334 2.180228 3.437038 6.302326 1.095699 2.182734 6.054143 7.676110 7.243833 8.648333 8.465040 5.623465 4.720543 7.373868 7.159870 7.034127 7.115251 9.079907 8.307315 4.641420 5.378964 5.889030 5.973408 2.505837 10.004298 9.607773 4.343396 0.000000 6.257162 8.647669 9.732894 6.324114 7.679853 7.406419 8.596522 5.468121 3.944479 3.462232 4.711143 3.435772 2.179132 5.432906 2.182312 1.095803 5.105282 6.821766 6.276726 7.739805 7.510692 6.813879 5.393316 7.872682 8.158559 7.163992 7.757873 9.632394 8.444697 5.888239 5.924841 4.732127 5.550145 4.343445 10.619821 9.823864 2.502760 2.522686 0.000000 4.062938 5.550922 6.275020 3.955429 5.379505 4.280092 5.624378 4.365484 3.485422 2.657377 2.812994 4.163395 2.724242 2.176958 4.211221 3.569571 1.095280 3.430268 2.175090 3.916474 3.442325 4.935534 3.184989 5.759393 6.197721 3.584582 4.714687 6.714271 5.176944 5.234762 4.942692 3.375203 3.734344 5.051395 7.269202 6.122303 2.807095 5.115952 4.156494 0.000000 4.098849 5.233021 5.782916 5.082436 4.333573 5.038545 4.274461 4.706870 4.947082 4.194527 2.724310 6.338358 5.173051 2.178126 7.022083 6.521443 3.429646 1.097897 3.910871 2.174476 3.441356 6.084933 5.281876 3.962811 5.442896 4.299682 6.034449 4.918153 3.317536 5.780619 4.397890 2.952528 2.469142 7.047583 6.533169 5.220755 5.076803 8.111600 7.327863 4.339394 0.000000 5.481111 5.737940 5.878525 5.059169 6.481420 4.572013 6.110427 6.290533 5.762052 5.055256 4.767988 6.461873 5.186459 3.449482 6.561161 5.964417 2.176434 3.909274 1.096310 3.435630 2.178210 6.054067 4.514513 6.985752 7.344675 3.600759 4.712259 7.104701 5.492462 7.134736 6.875449 5.261116 5.511617 7.204074 6.895655 5.499620 5.048031 7.355710 6.387084 2.497007 5.007152 0.000000 5.515532 5.439615 5.358251 5.990611 5.650691 5.298065 4.903796 6.539013 6.754036 6.012879 4.720498 8.044292 6.804849 3.455309 8.645157 8.090299 3.917672 2.176344 3.436280 1.096453 2.181844 7.031702 6.184171 5.603433 6.727306 4.322456 6.042042 5.445516 3.798067 7.551667 6.500618 5.002846 4.750633 8.728257 6.122437 4.481888 6.589854 9.688380 8.792460 5.012909 2.499237 4.346188 0.000000 6.097308 5.691888 5.408630 5.988096 6.609560 5.085244 5.802255 7.187204 7.082890 6.349200 5.486829 8.105384 6.822987 3.952266 8.473765 7.884331 3.448858 3.444611 2.182703 2.184901 1.095890 7.025268 5.879492 6.937062 7.587439 3.992898 5.422092 6.548904 4.907403 8.122522 7.513006 5.890427 5.907225 8.803475 6.316642 4.643148 6.591788 9.392696 8.428741 4.347437 4.348143 2.514422 2.519158 0.000000 C18H23N3 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 0 258.21269999999987 AuxInfo=1/0/N:21,19,20,16,15,17,18,13,12,4,5,6,7,11,8,14,10,9,3,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3/rA:44NNNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2s4;s2s5;s1;s8;s9;s10;s9;s10;s11;s12;s13s15;s14;s14;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s3;s3;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4033357 0.2584162 0.1899401 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75201 LenC2= 13611 LenP2D= 43578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.67D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 247 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -862.430677108348 -862.539999776424 -0.109322668076 -862.728462833816 -0.188463057392 -862.729225935878 -0.000763102062 -862.735379854786 -0.006153918908 -862.735750534919 -0.000370680133 -862.735800486794 -0.000049951875 -862.735805067418 -0.000004580624 -862.735789774627 0.000015292791 -862.735790045840 -0.000000271213 -862.735790239406 -0.000000193566 -862.735790459374 -0.000000219969 -862.735790471718 -0.000000012344 -862.735790472396 -0.000000000678 -862.735790472565 -0.000000000169 -862.735790472590 -0.000000000025 -862.735790473 16 8.582027106007e+02 -5.370048455659e+03 1.966491088383e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589838. 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= 32896 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= 1.37D-14 1.00D-09 XBig12= 3.51D+02 7.57D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 6.87D+01 1.80D+00. 132 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 2.49D-01 4.16D-02. 132 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 6.33D-05 5.28D-04. 71 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 8.81D-09 9.12D-06. 3 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 7.19D-13 4.56D-08. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 5.57D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 604 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.476 -19.682 194.470 -19.841 -3.504 174.449 402.302 -38.050 349.002 -57.512 -4.798 350.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5161.900S 2017-11-22T00:50:32.000+01:00 -14.00504 -13.98897 -13.98496 -9.92276 -9.91641 -9.91281 -9.91162 -9.91137 -9.91045 -9.90669 -9.90454 -9.90384 -9.90248 -9.90117 -9.90092 -9.90010 -9.89977 -9.89917 -9.89844 -9.89683 -9.89359 -0.87933 -0.83658 -0.78055 -0.76751 -0.72270 -0.70955 -0.68766 -0.68091 -0.66884 -0.66445 -0.62604 -0.60774 -0.57131 -0.56341 -0.54131 -0.53748 -0.52488 -0.50627 -0.48718 -0.45786 -0.45114 -0.44554 -0.43620 -0.42508 -0.41070 -0.40983 -0.39969 -0.39611 -0.39438 -0.38933 -0.38359 -0.36877 -0.36504 -0.35959 -0.35653 -0.35448 -0.34599 -0.33536 -0.32634 -0.31503 -0.30919 -0.30329 -0.29895 -0.29725 -0.29299 -0.29233 -0.28761 -0.27916 -0.22233 -0.21899 -0.21528 -0.20975 -0.18284 -0.16452 -0.16087 -0.03983 -0.03812 -0.02866 -0.02713 0.06230 0.07570 0.08775 0.09156 0.09601 0.09991 0.10563 0.10667 0.11615 0.12234 0.12475 0.13030 0.13246 0.13776 0.14082 0.14124 0.14416 0.14770 0.15040 0.15313 0.15867 0.16346 0.16833 0.17210 0.17960 0.18357 0.18861 0.18949 0.19692 0.20005 0.20311 0.21045 0.21410 0.21612 0.22178 0.23264 0.23637 0.24534 0.25167 0.25302 0.26328 0.27162 0.27921 0.29457 0.30124 0.30620 0.30920 0.31753 0.32384 0.33158 0.33540 0.33730 0.34294 0.34940 0.35662 0.35823 0.36386 0.36820 0.37002 0.37439 0.37849 0.38480 0.38958 0.39710 0.40328 0.40521 0.40968 0.41372 0.42382 0.42524 0.43219 0.43866 0.45067 0.45103 0.45879 0.46907 0.47072 0.47792 0.48156 0.49095 0.49402 0.50677 0.51632 0.51931 0.52274 0.53101 0.55678 0.56288 0.57186 0.59674 0.60881 0.61409 0.61969 0.62749 0.63199 0.64183 0.65133 0.66515 0.66921 0.68854 0.69234 0.72108 0.74044 0.74585 0.75964 0.76273 0.78571 0.80120 0.86306 0.87124 0.88179 0.90114 0.90700 0.91728 0.92469 0.92730 0.93997 0.94247 0.95369 0.95859 0.97550 0.98177 0.99291 1.00866 1.01447 1.03251 1.05170 1.05705 1.06859 1.08461 1.08725 1.09139 1.11897 1.12952 1.15013 1.17074 1.17406 1.19652 1.20361 1.21458 1.22067 1.23306 1.25656 1.27555 1.29491 1.30369 1.34449 1.37612 1.40566 1.45932 1.49435 1.51539 1.52347 1.55619 1.63697 22.31653 22.38189 22.52610 22.54881 22.55912 22.56594 22.58416 22.59580 22.62633 22.64744 22.65895 22.68817 22.69070 22.69097 22.70104 22.71339 22.78627 22.79764 31.44704 31.52452 31.55418 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 N N N 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 H -0.076354 -0.052705 -0.542092 -0.344970 -0.343356 -0.391817 -0.424224 -0.564380 0.348064 0.329959 -0.696201 -0.440139 -0.392295 0.490445 -0.244506 -0.257878 -0.394611 -0.397218 -0.244923 -0.243937 -0.251820 0.191354 0.220484 0.196533 0.191374 0.212601 0.227816 0.208616 0.195691 0.201804 0.212503 0.222422 0.231955 0.238578 0.288181 0.248718 0.245915 0.227149 0.227712 0.249784 0.222945 0.223325 0.222768 0.226727 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 N N N C C C C C C C C C C C C C C C C C C -0.076354 -0.052705 -0.005193 0.066867 0.044552 0.048600 -0.019917 -0.150073 0.348064 0.329959 -0.241825 -0.201560 -0.146380 0.490445 -0.017357 -0.030165 -0.144827 -0.174273 -0.021598 -0.021169 -0.025093 0.00000 -3.07135469e-02 -5.19558784e-02 6.50489210e-01 2.45475585e+02 -1.96818358e+01 1.94469774e+02 -1.98410406e+01 -3.50355510e+00 1.74449450e+02 -14.4279 -0.0003 0.0008 0.0010 2.8521 6.2350 14.6862 19.0164 35.4150 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 10.4710 18.7616 35.3596 44.4233 56.1806 74.6551 109.6598 158.0335 181.2624 216.9267 219.6569 245.9698 257.2545 293.3109 312.0137 324.5342 346.8658 375.2744 385.4655 398.2419 401.0654 424.1784 455.4948 468.6080 482.1804 505.6438 560.2187 606.8218 614.8874 619.6047 624.8115 659.6146 698.6339 723.4246 733.4633 744.8862 758.0073 783.3363 790.2365 805.0742 843.0704 852.4870 854.2535 883.2006 892.1569 927.1116 945.0812 952.9544 975.3952 986.8265 989.3340 989.6542 992.8330 1005.7391 1021.1319 1027.4651 1047.5664 1060.6264 1081.5686 1085.7030 1101.2105 1120.7369 1126.6892 1134.8250 1165.8585 1169.5954 1172.9847 1181.5843 1188.4984 1190.2620 1191.6283 1208.1802 1218.8753 1227.2435 1240.0940 1270.3747 1278.4163 1289.3882 1295.0417 1302.1218 1329.5451 1334.6149 1337.8060 1360.6305 1371.9577 1378.1606 1383.8583 1389.9032 1436.0634 1438.5004 1450.3065 1452.1276 1454.4056 1463.6981 1467.6067 1477.1525 1483.7688 1487.2816 1587.5458 1591.7439 1610.0036 1614.0897 1638.1939 2839.1308 2850.3760 2861.5584 2870.3115 2905.9645 2960.6941 2979.5530 3016.6822 3031.1540 3042.6385 3049.9811 3073.2859 3107.6340 3111.7803 3116.6027 3121.3541 3133.2519 3136.1468 3145.9043 3158.3994 3160.3226 3290.6746 3522.3375 3.2004 4.2274 4.2527 3.8114 4.4880 4.6786 3.8561 4.1545 3.8546 2.8138 2.9276 2.7945 3.0918 2.7295 2.3335 1.8610 2.0300 1.9399 2.3386 2.0419 2.8295 2.9085 3.0297 4.1200 3.0073 3.6004 5.1230 3.8883 4.9169 2.7071 5.0480 1.6201 2.6193 1.7709 2.9648 1.6984 2.6914 2.6797 2.4907 3.2189 1.5078 1.8658 1.7069 1.4387 1.6348 1.9739 1.8679 1.4067 1.3736 1.6775 1.7796 3.2625 1.3075 2.5186 2.2916 2.2655 2.2013 1.7054 1.6147 2.2543 2.1599 2.7145 2.6252 3.1761 1.9464 1.0667 1.1029 2.7138 1.2400 1.1504 1.1111 1.7467 1.2838 1.7189 1.6369 1.4730 1.7137 1.4710 1.4263 1.3773 1.2978 1.3130 1.3099 1.4281 1.3912 4.1539 4.5415 1.8853 2.1248 2.2734 1.0919 1.1112 1.0861 1.1027 1.1081 1.1899 2.1888 2.1724 6.6113 6.0489 6.1274 6.1643 1.0849 1.0708 1.0713 1.0700 1.0684 1.0697 1.0663 1.0860 1.0894 1.0896 1.0921 1.0886 1.0908 1.0868 1.0865 1.0891 1.0860 1.0922 1.0927 1.0945 1.1006 1.1010 1.0510 1.0886 0.0002 0.0009 0.0031 0.0044 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