Gaussian 09 GINC-KIMIK2032 CBGUSER 000207211 EM64L-G09RevD.01 14-Nov-2017 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 274.2087999999998 0 1 AuxInfo=1/0/N:8,21,22,6,7,15,13,19,14,20,4,5,9,10,17,12,18,16,11,3,2,1/E:(4,5)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:41OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s10;s12;s13s14;s2s12;s16;s1s17;s17;s18;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7267.inp" -scrdir="/scratch/" chk=000207211.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 000207211 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 16 16 14 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 15.9949146 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 21 22 11 18 16 4 5 9 6 23 24 7 25 26 8 27 28 8 29 30 31 32 10 33 34 11 13 12 14 16 15 35 15 36 37 17 18 19 20 21 38 22 39 22 40 41 1.3955 1.3888 1.2147 1.5014 1.5018 1.5022 1.5372 1.1123 1.1111 1.5379 1.1111 1.1117 1.5336 1.1085 1.105 1.5336 1.1049 1.1087 1.1062 1.1056 1.5069 1.116 1.1152 1.4123 1.3966 1.4007 1.409 1.4819 1.4052 1.0956 1.39 1.0945 1.0891 1.4813 1.4012 1.4088 1.4065 1.3911 1.0951 1.3909 1.0872 1.4071 1.0886 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 5 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 8 8 29 6 6 6 7 7 31 3 3 3 10 10 33 9 9 11 1 1 10 11 11 14 10 10 15 12 12 15 13 13 14 2 2 12 16 16 18 1 1 17 17 17 21 18 18 22 19 19 22 20 20 21 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 18 5 9 9 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 10 33 34 33 34 34 11 13 13 10 12 12 14 16 16 15 35 35 15 36 36 14 37 37 12 17 17 18 19 19 17 20 20 21 38 38 22 39 39 22 40 40 21 41 41 117.9385 111.0521 110.6249 110.0152 109.8535 107.6774 112.6774 109.6147 109.9912 106.9277 109.7251 112.7735 107.8194 109.8587 109.3812 107.1879 111.1086 109.3553 109.63 109.6192 110.5718 106.4392 111.1484 109.6337 109.3073 110.5734 109.5674 106.4933 109.8882 110.1835 110.1804 110.2081 110.1637 106.1581 110.1284 108.4829 113.1557 108.223 110.3292 106.3229 120.8941 121.7752 117.3213 114.4794 122.7885 122.7321 118.2026 121.2407 120.5566 121.0744 118.8298 120.0927 120.2136 118.473 121.3134 120.4559 119.4185 120.1256 123.1707 122.9948 113.8345 120.9603 121.1072 117.9325 123.2369 114.0316 122.7315 120.3654 118.4127 121.2219 117.8174 120.0782 122.1044 120.3195 120.0945 119.5859 120.8337 119.6533 119.513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 18 18 11 11 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 33 33 34 34 9 9 13 13 9 9 11 11 1 1 10 10 11 11 16 16 11 11 14 14 10 10 35 35 12 12 36 36 2 2 12 12 16 16 19 19 16 16 18 18 1 1 17 17 17 17 38 38 18 18 39 39 19 19 40 40 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 11 18 18 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 12 17 20 6 23 24 6 23 24 7 25 26 7 25 26 10 33 34 10 33 34 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 11 13 11 13 11 13 1 12 1 12 15 35 15 35 14 16 14 16 15 36 15 36 2 17 2 17 14 37 14 37 13 37 13 37 18 19 18 19 1 20 1 20 21 38 21 38 22 39 22 39 22 40 22 40 21 41 21 41 20 41 20 41 -179.7723 0.2888 -0.2526 179.8095 -59.8245 -179.1435 63.1871 177.714 58.395 -59.2744 59.8152 -62.9987 178.864 -177.3708 59.8153 -58.322 -71.7335 169.9929 52.2658 165.2015 46.9279 -70.7992 57.3645 -63.7724 179.8841 175.4906 54.3536 -61.9899 -67.2147 171.6483 55.3049 -57.4523 179.997 63.6137 67.0693 -55.4814 -171.8647 -175.5356 61.9137 -54.4696 -55.0697 66.5553 -176.6371 65.9123 -172.4627 -55.6552 -177.0429 -55.4179 61.3896 55.1588 -66.4514 176.7363 177.165 55.5548 -61.2575 -65.7543 172.6354 55.8232 139.7648 -41.3809 -101.8018 77.0525 14.144 -167.0017 -1.0724 178.8665 -179.9761 -0.0372 -178.9048 1.7389 -0.0114 -179.3677 179.9585 -0.1186 0.0247 179.9475 0.0372 -179.9785 -179.8862 0.0981 179.9583 -0.0874 -0.1206 179.8337 0.0724 -179.9184 179.4206 -0.5702 -0.0851 179.9056 179.9309 -0.0783 -179.9233 0.0525 0.1223 -179.9019 0.046 179.9786 -179.9305 0.0021 -179.9849 0.0095 -0.0084 179.9859 179.9366 -0.0252 -0.0016 -179.9635 0.0143 179.9986 -179.9799 0.0044 0.0074 -179.9888 179.9684 -0.0278 -0.0139 179.9823 -179.9983 -0.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74439 LenC2= 12518 LenP2D= 39854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.44D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00493 0.00542 0.00655 0.00782 0.01138 0.01269 0.01489 0.01644 0.01725 0.01837 0.01882 0.01967 0.01998 0.02043 0.02052 0.02059 0.02083 0.02098 0.02106 0.02108 0.02123 0.02126 0.02129 0.02151 0.02292 0.02858 0.03822 0.03978 0.04279 0.04456 0.04881 0.04982 0.05007 0.05469 0.05829 0.06030 0.06336 0.06611 0.07891 0.07965 0.07982 0.08397 0.08818 0.08912 0.09163 0.10005 0.11955 0.12442 0.13580 0.14974 0.15342 0.15683 0.15985 0.16000 0.16001 0.16003 0.16019 0.16148 0.18042 0.21012 0.21983 0.22008 0.22125 0.22664 0.22992 0.23554 0.24390 0.24608 0.24853 0.25011 0.25051 0.25860 0.27458 0.27953 0.28258 0.28725 0.29890 0.31270 0.31727 0.31992 0.32195 0.32274 0.32413 0.32481 0.32586 0.32727 0.32768 0.32930 0.33003 0.33111 0.33152 0.33170 0.33414 0.33822 0.34174 0.34234 0.34301 0.34641 0.34934 0.35007 0.35161 0.38913 0.40942 0.41345 0.41794 0.43320 0.44191 0.44425 0.45300 0.45509 0.45689 0.46116 0.46480 0.46934 0.48909 0.77153 RFO step: Lambda=-1.31855570D-08. 1 2 0.00038384 0.00000010 0.00000007 0.00000005 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 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 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 D120 2.66755 2.65457 2.40710 2.81023 2.80658 2.79631 2.91357 2.08866 2.12123 2.91446 2.12154 2.09085 2.92131 2.09272 2.09172 2.92174 2.09194 2.09242 2.09728 2.09063 2.88599 2.09526 2.10977 2.68138 2.66409 2.68755 2.68453 2.80647 2.68314 2.07004 2.65169 2.06881 2.06902 2.80710 2.68498 2.68575 2.66864 2.65302 2.06937 2.65834 2.06705 2.68861 2.06857 2.06986 2.07998 1.94782 1.95592 1.96485 1.93950 1.89281 1.92892 1.92450 1.90657 1.87030 1.93530 1.94169 1.89088 1.90080 1.92058 1.87363 1.93320 1.89974 1.90797 1.91190 1.93239 1.87751 1.93350 1.90883 1.89653 1.93235 1.91175 1.87973 1.92105 1.90840 1.93015 1.90760 1.92871 1.86699 1.96898 1.88528 1.96108 1.89022 1.90614 1.84669 2.11208 2.12422 2.04634 2.02083 2.12414 2.13821 2.06647 2.11286 2.10385 2.12183 2.04161 2.11975 2.09800 2.05034 2.13484 2.09551 2.08968 2.09800 2.13990 2.13499 2.00830 2.10751 2.11171 2.06397 2.13352 2.02512 2.12454 2.10747 2.04659 2.12913 2.07445 2.08113 2.12760 2.09149 2.09911 2.09259 2.10445 2.08543 2.09330 -3.13342 0.01246 -0.00937 3.13445 -1.02454 3.14057 1.09519 3.03672 0.91864 -1.12674 1.02724 -1.09102 3.13659 -3.03886 1.12606 -0.92951 -1.33738 2.85709 0.82672 2.73304 0.64432 -1.38605 0.97941 -1.12361 3.11333 3.07882 0.97580 -1.07044 -1.15334 3.02682 0.98058 -0.98794 -3.12259 1.11304 1.15420 -0.98045 -3.02801 -3.07963 1.06890 -0.97865 -0.93950 1.15620 -3.07558 1.15627 -3.03122 -0.97981 -3.05910 -0.96341 1.08800 0.94460 -1.15157 3.08153 3.06548 0.96930 -1.08078 -1.14729 3.03972 0.98964 2.79625 -0.38188 -1.40107 1.70399 0.60219 -2.57593 -0.02249 3.11477 -3.12913 0.00814 -3.11167 0.03043 -0.00529 3.13680 3.13113 -0.00797 -0.00589 3.13820 0.00059 -3.13977 3.13971 -0.00065 -3.14070 0.00031 0.00343 -3.13874 0.00035 3.14112 3.14142 -0.00100 0.00209 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0.00005 0.00002 -0.00003 -0.00001 -0.00006 -0.00012 -0.00006 0.00003 0.00008 0.00007 0.00008 -0.00007 -0.00006 -0.00002 0.00002 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00005 0.00009 0.00008 0.00006 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00005 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00012 -0.00009 -0.00015 -0.00001 -0.00004 -0.00004 0.00004 0.00001 0.00004 0.00000 -0.00004 0.00000 0.00004 -0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00005 -0.00008 -0.00003 -0.00002 0.00001 0.00007 0.00007 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00008 0.00008 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00012 -0.00007 0.00012 0.00008 -0.00013 -0.00015 -0.00015 0.00024 0.00022 0.00022 0.00011 0.00009 0.00010 -0.00023 -0.00025 -0.00023 0.00007 0.00013 0.00008 0.00042 0.00048 0.00043 0.00012 0.00011 0.00007 0.00010 0.00008 0.00004 0.00018 0.00016 0.00012 -0.00009 -0.00004 -0.00008 -0.00011 -0.00007 -0.00011 -0.00008 -0.00004 -0.00008 -0.00004 -0.00009 -0.00004 -0.00001 -0.00006 -0.00001 0.00000 -0.00005 0.00000 0.00002 0.00007 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00005 0.00001 0.00037 0.00036 0.00029 0.00028 0.00041 0.00040 -0.00003 -0.00008 -0.00002 -0.00007 0.00005 0.00011 0.00004 0.00010 -0.00003 -0.00005 0.00002 -0.00001 0.00006 -0.00004 0.00009 -0.00001 -0.00002 0.00013 -0.00004 0.00011 0.00003 -0.00001 -0.00002 -0.00006 -0.00009 -0.00005 0.00002 0.00006 0.00006 0.00006 -0.00009 -0.00009 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 2.66757 2.65462 2.40719 2.81031 2.80664 2.79635 2.91354 2.08864 2.12125 2.91445 2.12155 2.09085 2.92133 2.09271 2.09172 2.92175 2.09193 2.09241 2.09728 2.09062 2.88595 2.09527 2.10977 2.68138 2.66409 2.68753 2.68455 2.80642 2.68314 2.07005 2.65167 2.06881 2.06902 2.80705 2.68498 2.68576 2.66862 2.65302 2.06937 2.65835 2.06705 2.68860 2.06857 2.06986 2.07996 1.94770 1.95583 1.96470 1.93949 1.89278 1.92888 1.92454 1.90659 1.87034 1.93530 1.94165 1.89088 1.90084 1.92057 1.87363 1.93318 1.89977 1.90797 1.91191 1.93236 1.87753 1.93348 1.90883 1.89655 1.93233 1.91176 1.87976 1.92104 1.90838 1.93016 1.90758 1.92871 1.86703 1.96890 1.88525 1.96105 1.89023 1.90621 1.84676 2.11208 2.12420 2.04636 2.02084 2.12416 2.13818 2.06647 2.11285 2.10386 2.12183 2.04158 2.11978 2.09801 2.05026 2.13491 2.09550 2.08965 2.09804 2.13988 2.13496 2.00835 2.10749 2.11173 2.06397 2.13352 2.02512 2.12454 2.10748 2.04654 2.12917 2.07445 2.08115 2.12759 2.09148 2.09912 2.09259 2.10445 2.08541 2.09332 -3.13354 0.01239 -0.00925 3.13453 -1.02467 3.14042 1.09504 3.03695 0.91886 -1.12652 1.02735 -1.09094 3.13669 -3.03908 1.12582 -0.92974 -1.33731 2.85722 0.82680 2.73346 0.64480 -1.38561 0.97953 -1.12351 3.11340 3.07892 0.97588 -1.07040 -1.15317 3.02698 0.98070 -0.98802 -3.12263 1.11296 1.15409 -0.98052 -3.02811 -3.07972 1.06887 -0.97873 -0.93954 1.15611 -3.07562 1.15626 -3.03127 -0.97981 -3.05910 -0.96345 1.08801 0.94462 -1.15151 3.08155 3.06546 0.96933 -1.08080 -1.14728 3.03977 0.98965 2.79662 -0.38151 -1.40078 1.70427 0.60260 -2.57553 -0.02253 3.11469 -3.12915 0.00807 -3.11161 0.03053 -0.00525 3.13690 3.13110 -0.00803 -0.00586 3.13819 0.00065 -3.13981 3.13979 -0.00067 -3.14072 0.00044 0.00339 -3.13864 0.00038 3.14111 3.14139 -0.00106 0.00200 -3.13872 -3.14078 0.00168 -3.13941 0.00147 0.00261 -3.13970 0.00176 3.14103 -3.13914 0.00014 -3.14131 -0.00009 -0.00042 3.14080 3.13964 -0.00176 0.00023 -3.14117 0.00033 -3.14159 -3.14087 0.00040 -0.00032 3.14130 3.14107 -0.00050 0.00005 -3.14157 -3.14122 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000005 0.001513 0.000384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.953474e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 21 22 11 18 16 4 5 9 6 23 24 7 25 26 8 27 28 8 29 30 31 32 10 33 34 11 13 12 14 16 15 35 15 36 37 17 18 19 20 21 38 22 39 22 40 41 1.4116 1.4047 1.2738 1.4871 1.4852 1.4797 1.5418 1.1053 1.1225 1.5423 1.1227 1.1064 1.5459 1.1074 1.1069 1.5461 1.107 1.1073 1.1098 1.1063 1.5272 1.1088 1.1164 1.4189 1.4098 1.4222 1.4206 1.4851 1.4199 1.0954 1.4032 1.0948 1.0949 1.4855 1.4208 1.4212 1.4122 1.4039 1.0951 1.4067 1.0938 1.4228 1.0946 1.0953 -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|-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 11 4 4 5 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 8 8 29 6 6 6 7 7 31 3 3 3 10 10 33 9 9 11 1 1 10 11 11 14 10 10 15 12 12 15 13 13 14 2 2 12 16 16 18 1 1 17 17 17 21 18 18 22 19 19 22 20 20 21 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 18 5 9 9 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 10 33 34 33 34 34 11 13 13 10 12 12 14 16 16 15 35 35 15 36 36 14 37 37 12 17 17 18 19 19 17 20 20 21 38 38 22 39 39 22 40 40 21 41 41 119.1742 111.602 112.0657 112.5777 111.1254 108.4503 110.519 110.2659 109.2386 107.1603 110.8844 111.2508 108.3395 108.9081 110.0408 107.3509 110.7644 108.8469 109.3187 109.5436 110.7179 107.5737 110.7815 109.3682 108.6634 110.7156 109.5354 107.7005 110.0681 109.3432 110.5894 109.2976 110.5071 106.9705 112.8143 108.0188 112.3615 108.3017 109.2135 105.8077 121.0131 121.7089 117.2466 115.7851 121.7043 122.5101 118.3997 121.0582 120.5419 121.5716 116.9757 121.4526 120.2068 117.476 122.3171 120.0637 119.73 120.2064 122.607 122.3258 115.0672 120.7512 120.9919 118.2569 122.2417 116.0309 121.7272 120.7491 117.2609 121.99 118.857 119.2402 121.9028 119.8333 120.2702 119.8965 120.5764 119.4862 119.9374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 18 18 11 11 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 33 33 34 34 9 9 13 13 9 9 11 11 1 1 10 10 11 11 16 16 11 11 14 14 10 10 35 35 12 12 36 36 2 2 12 12 16 16 19 19 16 16 18 18 1 1 17 17 17 17 38 38 18 18 39 39 19 19 40 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 11 18 18 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 12 17 20 6 23 24 6 23 24 7 25 26 7 25 26 10 33 34 10 33 34 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 11 13 11 13 11 13 1 12 1 12 15 35 15 35 14 16 14 16 15 36 15 36 2 17 2 17 14 37 14 37 13 37 13 37 18 19 18 19 1 20 1 20 21 38 21 38 22 39 22 39 22 40 22 40 21 41 21 41 20 41 20 -179.5318 0.7139 -0.5368 179.591 -58.7019 179.9415 62.7497 173.991 52.6344 -64.5573 58.8565 -62.511 179.7131 -174.1137 64.5187 -53.2571 -76.6259 163.6995 47.3678 156.5917 36.9171 -79.4146 56.1159 -64.3783 178.3807 176.4033 55.9091 -61.332 -66.0818 173.424 56.183 -56.6047 -178.911 63.7725 66.1307 -56.1756 -173.4921 -176.45 61.2437 -56.0727 -53.8294 66.2452 -176.2177 66.2495 -173.6759 -56.1388 -175.2737 -55.1991 62.338 54.1219 -65.9804 176.5588 175.6388 55.5366 -61.9243 -65.7348 174.163 56.7021 160.2132 -21.88 -80.2756 97.6312 34.5031 -147.5901 -1.2887 178.4635 -179.2858 0.4664 -178.2853 1.7433 -0.3031 179.7255 179.4005 -0.4569 -0.3372 179.8054 0.0337 -179.8955 179.8919 -0.0373 -179.9491 0.0176 0.1966 -179.8368 0.0198 179.9728 179.9899 -0.0571 0.1197 -179.833 -179.9546 0.0927 -179.878 0.0807 0.1552 -179.8861 0.1023 179.9672 -179.8576 0.0073 -179.983 -0.0052 -0.0233 179.9545 179.8861 -0.1026 0.0133 -179.9754 0.0186 -180.0001 -179.9582 0.0231 -0.0183 179.9831 179.97 -0.0286 0.0027 -179.9987 -179.9787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2087999999998 AuxInfo=1/0/N:8,21,22,6,7,15,13,19,14,20,4,5,9,10,17,12,18,16,11,3,2,1/E:(4,5)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:41OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s10;s12;s13s14;s2s12;s16;s1s17;s17;s18;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.141121 0.000000 4.052912 7.190090 0.000000 4.219182 7.152027 1.501397 0.000000 5.057817 8.543750 1.501841 2.475820 0.000000 5.750186 8.434227 2.486921 1.537191 2.930245 0.000000 6.399633 9.658371 2.485937 2.928160 1.537937 2.510735 0.000000 6.558372 9.667567 2.935770 2.532351 2.533553 1.533579 1.533560 0.000000 2.764467 6.159995 1.502199 2.469760 2.460995 3.826876 3.820610 4.340541 0.000000 2.361226 4.840012 2.466854 3.038202 3.778768 4.385428 4.934097 5.281301 1.506913 0.000000 1.395542 3.627198 3.691180 3.942653 4.951916 5.385557 6.172852 6.369534 2.539829 1.412273 0.000000 2.454897 2.375071 4.850895 4.983636 6.206341 6.308243 7.325527 7.451500 3.843233 2.468928 1.400675 0.000000 3.637267 5.063095 2.915423 3.499179 4.271836 4.505368 5.135800 5.512118 2.537275 1.396604 2.399081 2.811343 0.000000 3.714424 2.869492 5.071454 5.259516 6.492930 6.369416 7.433657 7.590467 4.337369 2.830679 2.410887 1.408962 2.426331 0.000000 4.163995 4.256914 4.273908 4.627367 5.666406 5.559266 6.460573 6.719615 3.830504 2.439509 2.770602 2.426616 1.405250 1.390024 0.000000 2.926466 1.214657 6.147008 6.148239 7.451348 7.509681 8.623468 8.665468 5.049376 3.824746 2.512128 1.481866 4.293201 2.510782 3.785089 0.000000 2.454647 2.372640 6.315186 6.272867 7.458327 7.728628 8.731616 8.749724 5.099839 4.220426 2.811318 2.482815 5.073159 3.797110 4.907388 1.481334 0.000000 1.388825 3.623531 5.414767 5.429110 6.398690 6.939003 7.731959 7.795364 4.151103 3.638132 2.385901 2.805201 4.782838 4.212335 5.014329 2.508621 1.401168 0.000000 3.708917 2.876777 7.658041 7.542319 8.750793 8.985418 10.035460 9.997829 6.436414 5.624167 4.217806 3.800988 6.471011 5.013584 6.219528 2.517069 1.408848 2.407804 0.000000 2.344771 4.832442 6.080505 6.053427 6.825798 7.544747 8.186533 8.224829 4.844915 4.702922 3.630162 4.208222 5.971460 5.612807 6.352191 3.816723 2.464255 1.406470 2.822269 0.000000 4.154600 4.264982 8.146905 8.007111 9.076626 9.466053 10.399276 10.345065 6.906849 6.360822 5.017191 4.909374 7.387082 6.219098 7.329336 3.791182 2.429268 2.768659 1.391070 2.433267 0.000000 3.621207 5.067070 7.450892 7.346666 8.208791 8.813530 9.554554 9.531870 6.221625 5.972534 4.778553 5.068436 7.170510 6.465632 7.382135 4.294869 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7.203133 7.519571 8.395180 8.528933 4.468696 6.125342 7.055713 6.312144 5.161958 6.331639 7.781270 6.246979 7.753886 7.555849 5.217706 5.544228 2.534453 2.539419 0.000000 4.622652 2.558203 8.650245 8.909768 9.766505 10.352293 11.118847 11.376122 7.313916 6.316238 4.903508 4.167479 6.979044 5.172447 6.504071 2.704395 2.155189 3.418615 1.095066 3.931341 2.190679 3.453182 8.221781 8.924057 9.830324 9.750783 10.479527 10.686469 11.941494 11.264466 11.492795 12.379878 7.519158 7.046937 8.068723 5.066607 7.337380 0.000000 2.581384 5.835416 5.990067 6.386600 6.519829 7.904864 8.016830 8.381767 4.649260 4.825998 3.991063 4.848579 6.193598 6.227875 6.794307 4.693914 3.454599 2.167907 3.930345 1.093836 3.460329 2.191292 6.289916 5.947715 6.109630 6.524998 8.455081 8.346303 8.533441 8.557575 8.144426 9.487139 4.641807 3.851684 6.939915 6.977689 7.889068 5.024642 0.000000 5.309800 4.976491 9.529537 9.798037 10.407187 11.321291 11.868091 12.145539 8.118174 7.534769 6.166373 5.945933 8.527696 7.205140 8.393761 4.700312 3.448210 3.906667 2.172219 3.445230 1.094639 2.185175 9.300871 9.545655 10.210769 10.377201 11.664160 11.638287 12.545058 12.212760 12.049040 13.217475 8.205882 7.570759 9.556778 7.337547 9.355118 2.535890 4.364115 0.000000 4.554477 6.199939 8.435121 8.747150 9.037380 10.276457 10.532873 10.848852 7.057544 6.951132 5.817548 6.189300 8.208006 7.601801 8.497797 5.419124 3.933707 3.420625 3.437035 2.166903 2.186181 1.095324 8.503223 8.295306 8.626931 9.013379 10.800335 10.627969 11.056761 11.048885 10.586822 11.950483 7.048900 6.306025 9.091813 8.075276 9.566925 4.362302 2.524060 2.514986 0.000000 0.5859407 0.1418619 0.1201521 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= 247 247 247 247 247 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 14535 NPrTT= 74439 LenC2= 12367 LenP2D= 39245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.77D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 244 244 245 245 245 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -939.008586074112 -939.127987689827 -0.119401615715 -939.223812953985 -0.095825264158 -938.588181059220 0.635631894765 -939.326972841326 -0.738791782107 -939.378087581596 -0.051114740269 -939.381284329137 -0.003196747542 -939.381510641541 -0.000226312404 -939.381553816928 -0.000043175387 -939.381561908363 -0.000008091435 -939.381541186395 0.000020721968 -939.381541366475 -0.000000180080 -939.381541403842 -0.000000037367 -939.381541583252 -0.000000179410 -939.381541613866 -0.000000030614 -939.381541614344 -0.000000000478 -939.381541614407 -0.000000000062 -939.381541614418 -0.000000000011 -939.381541614 18 9.354034785110e+02 -5.606414099348e+03 2.021808710208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.19473202e-01 1.29058210e+00 -2.04257021e-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 8 8 7 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 0.000597153 -0.000372015 -0.000486890 -0.052715138 -0.059861242 0.019606619 -0.005298405 0.015478507 -0.004292966 0.000281360 -0.013846232 -0.002351609 0.001879863 -0.013370277 -0.002436078 -0.001353830 -0.002876408 0.005613009 0.004115748 0.000976051 -0.005270473 0.005720540 0.000254893 0.003215273 0.009319646 0.000263238 -0.002380019 -0.004278202 0.002985489 0.000084814 0.013448565 0.004644259 -0.004344730 -0.007044675 -0.004188543 0.002594278 0.010909441 -0.002819599 -0.003080419 -0.007048535 -0.007883374 0.002583356 0.003825429 -0.009479092 0.000384350 0.046438253 0.052258060 -0.017218052 -0.002139602 -0.005374655 0.001169329 0.006650493 0.014035353 -0.003183571 -0.007371278 -0.006459559 0.002514240 0.000647936 -0.001306372 0.000018123 -0.010579155 0.001135100 0.002259417 -0.003391187 0.013044709 -0.000931000 0.002109590 0.002863128 -0.001823828 -0.000819531 0.005763434 -0.001868416 -0.002786905 0.004455491 0.002507183 -0.001294009 0.000671634 0.002507591 -0.000920887 0.000646262 -0.001613315 -0.001033868 0.001081362 0.001573045 0.000558194 0.001952702 -0.001026364 -0.002075712 0.000123249 0.000361737 -0.001919111 0.001989708 -0.000407518 0.000996260 -0.000267240 0.000349392 0.002450718 0.000746591 0.004407409 0.002483287 -0.001196942 0.000744399 -0.000150943 0.002374114 0.000479931 -0.001432057 0.000911659 0.000198037 0.001207845 -0.003929057 0.000132361 0.001135905 -0.001004451 -0.000123000 0.003556365 0.001774080 -0.001050731 -0.004069136 0.001116445 0.000785773 -0.000610427 0.002689537 -0.000200686 0.059861242 0.010830372 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -939.391596213769 -939.391627117174 -0.000030903404 -939.391626741273 0.000000375901 -939.391627213760 -0.000000472487 -939.391627275502 -0.000000061742 -939.391627281542 -0.000000006040 -939.391627283670 -0.000000002128 -939.391627283711 -0.000000000041 -939.391627283704 0.000000000006 -939.391627284 9 9.346589336728e+02 -5.557755506895e+03 1.997893651775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 -18.835163 -18.741490 -13.992215 -9.990152 -9.985596 -9.985362 -9.930138 -9.929177 -9.928491 -9.926519 -9.925957 -9.924409 -9.920224 -9.919587 -9.919270 -9.916473 -9.913772 -9.913429 -9.912647 -9.892715 -9.892345 -9.891941 -1.019235 -0.935622 -0.846895 -0.801726 -0.789155 -0.731544 -0.716826 -0.711673 -0.693824 -0.680689 -0.679294 -0.627080 -0.604144 -0.595514 -0.562919 -0.560308 -0.551629 -0.529297 -0.513498 -0.503315 -0.490319 -0.457691 -0.445792 -0.438944 -0.427178 -0.426273 -0.420633 -0.410725 -0.401935 -0.398580 -0.395446 -0.385847 -0.380865 -0.361500 -0.359423 -0.357026 -0.354503 -0.350285 -0.349058 -0.344044 -0.338576 -0.327478 -0.321260 -0.318956 -0.303910 -0.301934 -0.297139 -0.282975 -0.274453 -0.273221 -0.245806 -0.241728 -0.230601 -0.207927 -0.200609 -0.169702 -0.100336 -0.057120 -0.046206 -0.035621 0.011343 0.044801 0.076811 0.086277 0.089176 0.097067 0.100707 0.102687 0.112147 0.120435 0.122277 0.124700 0.126183 0.129055 0.134480 0.142257 0.146750 0.151147 0.153610 0.161893 0.166772 0.169331 0.175669 0.177470 0.183942 0.195034 0.196682 0.198882 0.202035 0.206782 0.209977 0.212138 0.214307 0.226021 0.229001 0.234463 0.239467 0.243634 0.247162 0.252134 0.264748 0.271038 0.275998 0.278887 0.285055 0.290213 0.294377 0.302864 0.307678 0.313560 0.316208 0.324196 0.327994 0.335404 0.338276 0.343197 0.346993 0.352552 0.356432 0.362570 0.364768 0.368108 0.369125 0.379559 0.383811 0.387216 0.390779 0.394377 0.399273 0.402873 0.410486 0.413854 0.427718 0.432021 0.436585 0.450772 0.454414 0.470573 0.472349 0.476001 0.483595 0.492470 0.503566 0.506580 0.509696 0.513747 0.543689 0.550223 0.557778 0.566233 0.582477 0.597897 0.600495 0.610554 0.617574 0.631831 0.650257 0.662692 0.674743 0.676563 0.712308 0.721889 0.766526 0.778269 0.796995 0.823564 0.833962 0.843913 0.847899 0.861815 0.869320 0.878034 0.893028 0.912094 0.932446 0.933649 0.942277 0.950991 0.960986 0.978451 0.984186 0.995764 0.998262 1.010620 1.016345 1.028646 1.048928 1.076460 1.101429 1.105708 1.116479 1.123129 1.127892 1.137837 1.142879 1.161558 1.171170 1.187119 1.192723 1.200202 1.211146 1.231502 1.246089 1.283238 1.307479 1.335760 1.370000 1.410726 1.456771 1.475136 1.494589 1.581183 1.686963 1.772840 22.270407 22.427868 22.493224 22.501972 22.551586 22.559357 22.575421 22.583098 22.597455 22.626443 22.648459 22.660978 22.665521 22.673007 22.681099 22.718288 22.723956 22.768232 22.794993 31.551436 41.532950 41.565351 29.114945 29.117470 22.049052 15.954383 15.954412 15.953500 15.957005 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13228 0.85937 0.94354 0.90939 1.06782 1.11837 1.26092 0.24449 0.29401 0.45376 1.13253 0.85917 0.97401 0.86728 1.21835 1.15908 0.98765 0.36516 0.31837 0.35924 1.15939 0.83087 0.82829 0.76518 0.90656 1.17728 0.92739 0.08384 0.36724 0.05415 1.17434 0.81420 0.73061 0.63452 0.90972 0.93028 0.78769 0.10558 0.21947 0.06443 1.17435 0.81421 0.73186 0.62773 0.85331 0.87019 0.90033 0.05643 0.16564 0.16873 1.17429 0.81423 0.72394 0.62366 0.85165 0.90023 0.90787 0.05138 0.17709 0.17421 1.17429 0.81422 0.72379 0.62467 0.86615 0.92070 0.87237 0.09513 0.19228 0.10762 1.17430 0.81428 0.72400 0.61433 0.89768 0.89756 0.85829 0.17982 0.16528 0.07319 1.17428 0.81412 0.72740 0.67572 0.80830 0.90442 0.93906 0.04481 0.16220 0.20809 1.17435 0.81383 0.75253 0.40434 0.89623 0.92052 0.78197 -0.16101 -0.14095 0.22474 1.17441 0.81359 0.76525 0.42357 0.94277 0.76610 0.82987 -0.00753 0.11748 0.19500 1.17428 0.81380 0.74783 0.44769 0.90788 0.91435 0.81134 -0.13062 -0.14267 0.24741 1.17439 0.81395 0.75313 0.59273 0.96336 0.90655 0.73790 0.20427 -0.00001 0.22621 1.17438 0.81399 0.75322 0.58764 0.93719 0.93144 0.74154 0.08038 0.15587 0.21556 1.17438 0.81411 0.75111 0.54112 0.91775 0.93442 0.76225 -0.01242 0.12219 0.24400 1.17452 0.81369 0.78023 0.35053 0.90529 0.88886 0.70981 0.07876 0.07536 0.18222 1.17429 0.81381 0.74937 0.45384 0.91906 0.90311 0.80944 -0.10620 -0.13521 0.24460 1.17443 0.81373 0.77294 0.34512 0.74951 0.96872 0.81833 0.05664 -0.09109 0.19079 1.17440 0.81400 0.75544 0.56579 0.92378 0.94708 0.73534 0.12612 0.09517 0.21295 1.17433 0.81407 0.74937 0.54642 0.93449 0.91301 0.78592 0.06666 0.13763 0.24352 1.17439 0.81414 0.75241 0.54178 0.93857 0.90829 0.76493 0.14235 -0.02526 0.23983 1.17444 0.81412 0.75837 0.54113 0.91158 0.94129 0.74218 -0.02483 0.11910 0.23300 0.51725 0.25262 0.51055 0.30875 0.51089 0.32099 0.51717 0.27094 0.51223 0.28393 0.51365 0.29087 0.51377 0.29315 0.51220 0.28403 0.51302 0.29697 0.51549 0.26880 0.51106 0.25783 0.50952 0.26699 0.50942 0.20737 0.50958 0.20935 0.51531 0.25143 0.50923 0.21043 0.51110 0.22775 0.51489 0.24874 0.51494 0.24946 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 O O N 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 -0.283962 -0.240836 -0.100206 -0.370848 -0.362778 -0.398549 -0.391220 -0.398742 -0.458418 0.333446 -0.020503 0.208716 -0.372488 -0.391222 -0.248910 0.040724 0.173886 0.200881 -0.350070 -0.365429 -0.251421 -0.210365 0.230127 0.180695 0.168126 0.211882 0.203841 0.195482 0.193076 0.203770 0.190015 0.215711 0.231107 0.223484 0.283210 0.281074 0.233263 0.280339 0.261152 0.236363 0.235598 0.00000 1.07782847e+00 1.40098854e+00 -1.15262241e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7396 3.5610 -0.2930 4.5024 -121.6092 -123.8533 -131.4930 -14.4006 1.7528 -0.9919 4.0426 1.7985 -5.8412 -14.4006 1.7528 -0.9919 -38.3730 0.9130 -6.1541 1.1915 74.6297 -2.4721 5.9035 -3.8463 -6.9372 -3.5889 -8830.5727 -1958.1375 -478.2987 -360.8397 -158.0495 -236.6489 46.0961 -171.2866 65.5244 -1911.9915 -1692.1721 -469.0102 19.2990 -34.6930 14.2408 0 -939.3916273 6.06E-9 1.29E-5 3.0056045,1.3371761,-4.3427806,-10.7064785,1.3031372,-0.737462 C01 [X(C19H19N1O2)] 1.0778285 1.4009885 -0.1152622 @ 0.000014054 0.000006770 0.000000218 -0.000043280 -0.000044017 0.000006015 -0.000004981 -0.000041681 -0.000012759 0.000006249 0.000002702 0.000026399 0.000012046 0.000014153 -0.000000761 -0.000006834 -0.000010644 -0.000006665 -0.000004246 -0.000010899 -0.000010554 0.000011974 0.000002273 0.000004225 -0.000024573 0.000013988 -0.000000348 0.000006777 0.000000966 0.000001931 -0.000004726 -0.000003665 0.000004873 -0.000017634 0.000001644 -0.000003709 -0.000000734 -0.000004500 -0.000003941 0.000016154 -0.000010358 -0.000004503 -0.000012894 0.000001912 0.000007602 0.000059101 0.000074026 0.000006309 -0.000004269 -0.000017441 -0.000000782 -0.000016789 0.000006821 -0.000002143 -0.000005571 0.000014936 -0.000000670 0.000008172 -0.000002381 -0.000000634 0.000006568 0.000005673 -0.000000520 -0.000005028 0.000002036 0.000000441 -0.000000050 -0.000001028 -0.000006693 0.000001926 0.000003453 -0.000003684 -0.000002801 -0.000002479 -0.000001466 0.000001515 -0.000004751 -0.000000362 0.000000273 -0.000000356 0.000000161 0.000000783 -0.000000038 -0.000000024 0.000000198 -0.000004925 0.000000414 -0.000000920 -0.000003742 0.000001533 -0.000002442 -0.000004317 -0.000005092 -0.000002066 -0.000006015 -0.000002815 0.000004758 -0.000005174 -0.000003076 0.000008571 -0.000002743 -0.000000420 0.000001321 0.000003079 0.000006633 -0.000010037 0.000007842 0.000004701 -0.000000739 0.000002161 0.000001618 0.000003004 0.000002607 0.000001777 0.000000377 0.000002948 -0.000001617 0.000002184 0.000006514 0.000000195 0.000004609 0.000004653 -0.000001807 274.2087999999998 AuxInfo=1/0/N:8,21,22,6,7,15,13,19,14,20,4,5,9,10,17,12,18,16,11,3,2,1/E:(4,5)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:41OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s10;s12;s13s14;s2s12;s16;s1s17;s17;s18;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000207211 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:8,21,22,6,7,15,13,19,14,20,4,5,9,10,17,12,18,16,11,3,2,1/E:(4,5)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:41OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s10;s12;s13s14;s2s12;s16;s1s17;s17;s18;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8006.inp" -scrdir="/scratch/" chk=000207211-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 000207211 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 16 16 14 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 15.9949146 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000208 0.000057 0.070765 0.021569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.308470e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1685.8113095237 258 604 258 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 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6.295626 7.610843 8.635208 6.173267 8.512712 7.375496 10.003089 10.300623 9.407455 11.652993 9.999067 12.144326 11.377277 4.351229 3.847564 3.841644 4.349664 2.504431 2.561564 2.557891 2.506702 1.781128 0.000000 3.069930 6.579206 2.105714 3.386967 2.531086 4.597645 3.987107 4.850859 1.108766 2.150621 2.991347 4.288465 3.118848 4.835094 4.368819 5.411957 5.397075 4.397285 6.703537 5.013117 7.128742 6.389921 3.700814 3.665290 2.863796 2.241087 4.823141 5.501748 4.613875 4.206749 5.104859 5.859037 0.000000 2.468294 6.331445 2.166365 2.665531 2.924145 4.151968 4.327082 4.653251 1.116444 2.168181 2.715047 4.113688 3.410448 4.875574 4.599662 5.103564 4.903800 3.777627 6.167734 4.282360 6.495441 5.679762 2.845994 2.512864 2.811795 3.256247 4.665314 4.780574 5.045134 4.821634 4.644984 5.745130 1.774887 0.000000 4.537366 6.198338 2.480139 3.044471 3.708270 3.671277 4.248600 4.624838 2.728777 2.142064 3.397349 3.924432 1.095418 3.446383 2.199785 5.409464 6.175857 5.793394 7.590382 6.925922 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8.221780 8.924057 9.830324 9.750783 10.479527 10.686470 11.941494 11.264466 11.492795 12.379878 7.519158 7.046937 8.068723 5.066608 7.337380 0.000000 2.581384 5.835416 5.990066 6.386600 6.519829 7.904864 8.016831 8.381767 4.649259 4.825998 3.991062 4.848579 6.193598 6.227874 6.794307 4.693914 3.454599 2.167906 3.930344 1.093836 3.460329 2.191292 6.289916 5.947716 6.109631 6.524998 8.455082 8.346303 8.533440 8.557575 8.144426 9.487139 4.641807 3.851684 6.939915 6.977689 7.889067 5.024641 0.000000 5.309800 4.976492 9.529536 9.798037 10.407187 11.321291 11.868092 12.145539 8.118173 7.534769 6.166373 5.945933 8.527696 7.205140 8.393761 4.700312 3.448210 3.906667 2.172219 3.445230 1.094639 2.185174 9.300871 9.545655 10.210769 10.377201 11.664160 11.638288 12.545058 12.212760 12.049040 13.217475 8.205882 7.570758 9.556778 7.337548 9.355118 2.535890 4.364115 0.000000 4.554477 6.199939 8.435120 8.747151 9.037380 10.276457 10.532874 10.848852 7.057543 6.951132 5.817548 6.189300 8.208006 7.601800 8.497797 5.419124 3.933707 3.420624 3.437035 2.166903 2.186181 1.095324 8.503223 8.295306 8.626931 9.013379 10.800335 10.627969 11.056760 11.048886 10.586822 11.950483 7.048900 6.306024 9.091813 8.075277 9.566924 4.362301 2.524060 2.514986 0.000000 C19H19NO2 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 0 274.2087999999998 AuxInfo=1/0/N:8,21,22,6,7,15,13,19,14,20,4,5,9,10,17,12,18,16,11,3,2,1/E:(4,5)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:41OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s10;s12;s13s14;s2s12;s16;s1s17;s17;s18;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5859407 0.1418619 0.1201521 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= 14535 NPrTT= 74439 LenC2= 12367 LenP2D= 39245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.77D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 246 246 246 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -939.025858313120 -939.135185347223 -0.109327034103 -939.204620174301 -0.069434827078 -938.634786917674 0.569833256627 -939.347170214537 -0.712383296863 -939.384985360780 -0.037815146243 -939.390994298453 -0.006008937673 -939.391404370982 -0.000410072530 -939.391452929519 -0.000048558536 -939.391463419376 -0.000010489857 -939.391684757117 -0.000221337742 -939.391684820849 -0.000000063731 -939.391684989693 -0.000000168844 -939.391685315507 -0.000000325814 -939.391685356300 -0.000000040794 -939.391685357253 -0.000000000952 -939.391685357543 -0.000000000290 -939.391685357550 -0.000000000007 -939.391685357558 -0.000000000008 -939.391685358 19 9.346585597949e+02 -5.557754803328e+03 1.997893248652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863195. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 6.13D+02 1.28D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 2.26D+02 2.17D+00. 123 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 7.36D-01 6.44D-02. 123 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 3.17D-04 2.02D-03. 84 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 5.37D-08 2.38D-05. 9 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 6.12D-12 2.36D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.61D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 587 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.550 -20.095 242.079 14.544 3.327 120.507 527.382 -0.219 522.231 43.485 12.871 195.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3960.800S 2017-11-14T01:43:49.000+01:00 -18.83517 -18.74149 -13.99222 -9.99016 -9.98560 -9.98537 -9.93014 -9.92918 -9.92849 -9.92653 -9.92597 -9.92441 -9.92023 -9.91959 -9.91927 -9.91648 -9.91378 -9.91344 -9.91265 -9.89272 -9.89235 -9.89195 -1.01924 -0.93562 -0.84690 -0.80173 -0.78916 -0.73155 -0.71683 -0.71168 -0.69383 -0.68069 -0.67930 -0.62708 -0.60415 -0.59552 -0.56292 -0.56031 -0.55163 -0.52930 -0.51350 -0.50332 -0.49032 -0.45770 -0.44579 -0.43895 -0.42718 -0.42628 -0.42064 -0.41073 -0.40194 -0.39858 -0.39545 -0.38585 -0.38087 -0.36150 -0.35943 -0.35703 -0.35451 -0.35029 -0.34906 -0.34405 -0.33858 -0.32748 -0.32126 -0.31896 -0.30391 -0.30194 -0.29714 -0.28298 -0.27446 -0.27322 -0.24581 -0.24173 -0.23060 -0.20793 -0.20061 -0.16970 -0.10034 -0.05712 -0.04620 -0.03563 0.01134 0.04478 0.07680 0.08627 0.08917 0.09706 0.10070 0.10268 0.11214 0.12043 0.12227 0.12469 0.12618 0.12905 0.13447 0.14225 0.14674 0.15114 0.15360 0.16188 0.16676 0.16933 0.17567 0.17746 0.18393 0.19503 0.19668 0.19888 0.20202 0.20677 0.20994 0.21212 0.21430 0.22600 0.22899 0.23445 0.23945 0.24357 0.24716 0.25210 0.26472 0.27101 0.27599 0.27884 0.28503 0.29021 0.29436 0.30283 0.30764 0.31352 0.31619 0.32417 0.32799 0.33540 0.33826 0.34317 0.34695 0.35255 0.35643 0.36255 0.36476 0.36810 0.36911 0.37954 0.38378 0.38720 0.39075 0.39435 0.39923 0.40285 0.41048 0.41384 0.42771 0.43202 0.43657 0.45080 0.45440 0.47058 0.47235 0.47598 0.48359 0.49246 0.50356 0.50657 0.50967 0.51373 0.54368 0.55018 0.55777 0.56622 0.58243 0.59789 0.60048 0.61053 0.61758 0.63180 0.65028 0.66269 0.67473 0.67655 0.71229 0.72188 0.76650 0.77827 0.79700 0.82355 0.83397 0.84391 0.84793 0.86182 0.86929 0.87803 0.89303 0.91209 0.93244 0.93364 0.94227 0.95098 0.96098 0.97844 0.98416 0.99573 0.99825 1.01062 1.01631 1.02862 1.04892 1.07646 1.10137 1.10570 1.11644 1.12312 1.12788 1.13782 1.14289 1.16155 1.17118 1.18711 1.19269 1.20019 1.21114 1.23144 1.24607 1.28323 1.30749 1.33573 1.36999 1.41071 1.45676 1.47512 1.49457 1.58119 1.68697 1.77283 22.27040 22.42786 22.49322 22.50197 22.55158 22.55935 22.57542 22.58309 22.59745 22.62643 22.64846 22.66097 22.66551 22.67300 22.68109 22.71828 22.72395 22.76823 22.79498 31.55143 41.53294 41.56535 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 O O N 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 -0.283902 -0.240825 -0.100120 -0.370781 -0.362909 -0.398689 -0.391292 -0.398765 -0.458538 0.333244 -0.020703 0.208740 -0.372266 -0.391125 -0.248950 0.040721 0.173935 0.200859 -0.350090 -0.365400 -0.251383 -0.210388 0.230139 0.180683 0.168137 0.211929 0.203882 0.195504 0.193100 0.203802 0.190058 0.215739 0.231161 0.223508 0.283172 0.281085 0.233294 0.280317 0.261152 0.236345 0.235619 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 O O N C C C C C C C C C C C C C C C C C C C -0.283902 -0.240825 -0.100120 0.040041 0.017158 0.000698 0.005610 0.007032 -0.003870 0.333244 -0.020703 0.208740 -0.089093 -0.110040 -0.015655 0.040721 0.173935 0.200859 -0.069773 -0.104248 -0.015038 0.025232 0.00000 -1.09942079e+00 -1.38864288e+00 -3.55821571e-02 3.05550436e+02 -2.00948492e+01 2.42078747e+02 1.45441341e+01 3.32695391e+00 1.20507223e+02 -6.4459 -0.0003 0.0002 0.0008 3.5207 9.0837 21.8860 44.7628 50.2512 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 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 21.7878 44.7590 50.1969 73.7076 90.6170 120.8126 142.8881 187.8948 204.6451 236.0973 251.8022 256.7993 294.6922 298.4216 306.0839 324.1610 374.8601 388.2422 422.1226 426.0569 450.5553 472.8356 492.4363 507.8004 519.9010 544.7918 563.8120 579.0293 622.9809 655.4472 671.3371 679.3090 728.9382 764.9981 768.7976 790.5746 795.3318 806.3737 832.4485 841.2075 853.2627 857.7696 880.3286 883.8913 900.5786 953.5906 959.9323 965.2596 973.4503 991.1728 1000.5267 1003.2933 1012.1075 1026.3414 1048.8793 1059.9786 1082.0339 1095.3840 1113.7724 1121.2099 1150.6664 1156.0770 1161.6118 1167.0700 1171.1760 1193.1332 1195.9630 1209.6194 1244.7383 1253.2803 1261.9470 1263.9978 1280.1467 1292.2318 1312.4637 1330.3430 1337.4550 1340.9997 1350.3936 1364.1923 1381.8863 1398.7379 1403.6388 1421.5016 1448.9925 1453.3559 1454.6069 1461.1120 1461.3325 1465.6159 1468.9284 1472.8716 1481.6983 1555.9515 1576.4224 1601.6508 1606.4912 1625.7176 2826.3511 2836.6292 2889.2547 2969.4115 2985.4311 2985.9593 2993.2162 3021.2286 3032.3752 3037.5649 3045.8857 3055.2008 3136.8669 3139.1565 3151.5013 3151.6997 3164.9337 3167.5201 3175.6149 4.1499 3.5734 4.2183 5.4942 4.2236 4.0481 5.9776 2.8945 4.0753 2.6633 4.0844 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