Gaussian 09 GINC-KIMIK2201 CBGUSER 000010083 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.19869999999986 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,6,7,11,13,12,14,5,8,9,10,3,4,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:41ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s4;s4;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3;s5;s5;s6;s6;s2;s7;s7;s8;s8;s1;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-86410.inp" -scrdir="/scratch/" chk=000010083.chk nprocshared=24 mem=100GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000010083 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 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 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 4 31 3 8 26 4 5 21 9 10 6 22 23 7 24 25 8 27 28 29 30 11 13 12 14 15 32 16 33 17 34 18 35 19 36 20 37 19 38 20 39 40 41 1.4437 0.9716 1.4684 1.4631 1.0188 1.5276 1.5349 1.0979 1.5387 1.5381 1.5262 1.0967 1.0931 1.5247 1.0957 1.097 1.5269 1.0958 1.0973 1.0969 1.0955 1.372 1.3719 1.3724 1.3722 1.3948 1.0829 1.3948 1.0849 1.3948 1.0841 1.395 1.0834 1.3947 1.0862 1.3947 1.0861 1.3949 1.0862 1.395 1.086 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 8 2 2 2 4 4 5 1 1 1 3 3 9 3 3 3 6 6 22 5 5 5 7 7 24 6 6 6 8 8 27 2 2 2 7 7 29 4 4 11 4 4 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 2 2 2 3 3 3 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 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 31 8 26 26 4 5 21 5 21 21 3 9 10 9 10 10 6 22 23 22 23 23 7 24 25 24 25 25 8 27 28 27 28 28 7 29 30 29 30 30 11 13 13 12 14 14 15 32 32 16 33 33 17 34 34 18 35 35 19 36 36 20 37 37 19 38 38 20 39 39 17 40 40 18 41 41 109.9168 111.6505 110.4595 108.0669 109.0814 110.7581 107.3269 110.5322 110.9103 108.1849 104.6253 109.6453 106.7097 109.4703 115.405 110.6803 111.2277 111.3798 112.7478 107.1792 107.4432 106.5586 110.549 110.1288 109.4843 109.9933 109.538 107.079 111.2338 109.7462 109.4166 109.8095 109.5733 106.9638 111.4807 110.1388 108.8147 110.2858 109.0489 106.9466 118.286 118.3068 123.4072 118.3094 118.3207 123.3698 118.2946 123.5037 118.1907 118.3122 123.3498 118.3195 118.2903 123.8479 117.8617 118.3094 123.8678 117.8215 120.0039 120.0201 119.9754 120.009 120.0184 119.9717 120.0071 120.031 119.9619 119.9981 120.0257 119.9761 119.997 120.0031 119.9999 120.0015 120.0057 119.9927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 8 8 8 26 26 26 3 3 3 26 26 26 2 2 2 5 5 5 21 21 21 2 2 2 4 4 4 21 21 21 1 1 3 3 10 10 1 1 3 3 9 9 3 3 3 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 27 27 27 28 28 28 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 9 9 32 32 10 10 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 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 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 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 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 3 9 10 4 5 21 4 5 21 7 29 30 7 29 30 1 9 10 1 9 10 1 9 10 6 22 23 6 22 23 6 22 23 11 13 11 13 11 13 12 14 12 14 12 14 7 24 25 7 24 25 7 24 25 8 27 28 8 27 28 8 27 28 2 29 30 2 29 30 2 29 30 15 32 15 32 17 34 17 34 16 33 16 33 18 35 18 35 19 36 19 36 20 37 20 37 19 38 19 38 20 39 20 39 17 40 17 40 18 41 18 41 15 40 15 40 16 41 16 41 80.4671 -162.2151 -42.3027 179.3198 -58.8096 59.0861 59.0399 -179.0895 -61.1938 58.8395 -63.9228 179.1452 -179.4875 57.7501 -59.1818 58.9128 -58.5251 175.8425 -63.0944 179.4678 53.8354 176.916 59.4781 -66.1543 55.739 -63.7557 176.5074 176.755 57.2603 -62.4766 -61.632 178.8733 59.1364 177.4601 -2.5689 -68.2994 111.6716 60.0041 -120.0249 -29.2454 150.7278 -144.9942 34.9789 89.9975 -90.0294 -52.5193 -174.2744 68.2434 69.4478 -52.3074 -169.7896 -176.3586 61.8863 -55.596 52.1427 173.8626 -69.0585 173.9776 -64.3025 52.7764 -68.588 53.1319 170.2108 -55.3565 67.3216 -175.5244 -177.0396 -54.3615 62.7925 65.7529 -171.569 -54.415 179.9901 1.2168 0.0207 -178.7527 -179.9836 -0.1159 -0.0142 179.8535 179.9901 -1.6056 0.0184 178.4227 -179.9828 0.4433 -0.0111 -179.585 -0.0169 -179.7195 178.8226 -0.88 -0.0193 179.6283 -178.5052 1.1425 0.004 179.9514 -179.8717 0.0757 0.0048 -179.884 179.6048 -0.284 0.0077 -179.9074 179.7104 -0.2046 0.0138 179.8982 -179.634 0.2504 -0.0011 179.9139 -179.9485 -0.0335 -0.0065 -179.8909 179.8824 -0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 13203 NPrTT= 66913 LenC2= 12142 LenP2D= 39470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.12D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00415 0.00556 0.00647 0.00846 0.00900 0.01461 0.01536 0.01668 0.01815 0.02115 0.02151 0.02153 0.02155 0.02156 0.02160 0.02164 0.02185 0.02204 0.02222 0.02281 0.02321 0.02338 0.02360 0.02452 0.02546 0.02896 0.03096 0.04132 0.04386 0.04529 0.04752 0.05106 0.05410 0.05798 0.06084 0.06382 0.06955 0.07363 0.07892 0.07907 0.08071 0.08480 0.09005 0.09159 0.09596 0.10150 0.11923 0.12229 0.13979 0.14990 0.15453 0.15747 0.15886 0.15960 0.15993 0.16003 0.16010 0.16019 0.16086 0.16486 0.18250 0.19274 0.20162 0.20767 0.21808 0.21974 0.22001 0.22018 0.22506 0.22976 0.23912 0.26311 0.26887 0.28160 0.28747 0.29162 0.29720 0.30619 0.31407 0.32302 0.33524 0.33962 0.33991 0.34128 0.34143 0.34163 0.34189 0.34443 0.34832 0.35155 0.35264 0.35266 0.35274 0.35276 0.35284 0.35440 0.35467 0.35549 0.35785 0.36359 0.37679 0.40358 0.42581 0.42698 0.43158 0.43789 0.44480 0.44801 0.46152 0.46660 0.46757 0.48931 0.49780 0.50221 0.51228 0.51822 RFO step: Lambda=-3.87809333D-07. 1 2 3 0.00171170 0.00000134 0.00000000 0.00000100 0.00000058 0.00000058 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 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 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 2.78237 1.90778 2.82223 2.81021 1.95073 2.98146 2.92086 2.10764 2.93371 2.90545 2.91972 2.09122 2.08709 2.91961 2.09054 2.09854 2.90902 2.09122 2.09247 2.11226 2.08940 2.68156 2.68143 2.67478 2.67993 2.67364 2.07266 2.67115 2.06581 2.66605 2.06783 2.66856 2.07088 2.66866 2.07144 2.67143 2.07165 2.67453 2.07136 2.67321 2.07134 2.07088 2.07115 1.79130 2.01958 1.92234 1.93841 1.83596 1.91980 1.95916 1.95590 1.91246 1.88167 1.84447 1.90027 1.88876 1.95284 1.94776 1.92635 1.95103 1.89641 1.90220 1.91212 1.92845 1.87163 1.92856 1.91660 1.91786 1.92955 1.90640 1.86378 1.91671 1.93713 1.91362 1.90961 1.90586 1.88036 1.92940 1.94702 1.88566 1.89286 1.93229 1.87623 2.15333 2.06191 2.06753 2.10099 2.10451 2.07753 2.10791 2.10428 2.07100 2.10126 2.06532 2.11659 2.10936 2.06207 2.11170 2.10438 2.09666 2.08193 2.09887 2.08868 2.09563 2.10132 2.08830 2.09357 2.09946 2.09036 2.09337 2.09778 2.09012 2.09524 2.08323 2.09948 2.10047 2.08402 2.10041 2.09873 -0.59319 1.50725 -2.68170 -3.04062 -0.93108 1.16400 1.02639 3.13592 -1.05218 0.97695 -1.13079 3.09378 -3.09815 1.07730 -0.98131 0.92192 -1.14378 2.97113 -1.16375 3.05373 0.88546 3.03143 0.96572 -1.20254 0.90803 -1.20426 3.04480 2.94383 0.83153 -1.20259 -1.23341 2.93748 0.90335 -2.61671 0.55669 -0.58450 2.58889 1.59568 -1.51411 0.13088 -3.02986 -1.89143 1.23102 2.20869 -0.95205 -0.96861 -3.10169 1.13635 1.13455 -0.99853 -3.04368 -3.09029 1.05982 -0.98533 0.99063 3.10437 -1.10350 3.11609 -1.05335 1.02197 -1.12116 0.99259 3.06791 -0.97585 1.16384 -3.06483 -3.10607 -0.96638 1.08813 1.12299 -3.02051 -0.96599 -3.11146 0.02983 -0.00176 3.13953 3.10809 -0.04472 -0.00330 3.12707 3.11772 -0.02897 -0.00502 3.13147 -3.10961 0.05458 0.01309 -3.10591 0.00527 -3.13706 -3.13603 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-0.00010 -0.00039 -0.00031 -0.00024 -0.00063 -0.00002 -0.00041 0.00029 0.00004 0.00007 -0.00018 -0.00025 -0.00043 -0.00072 -0.00089 -0.00012 -0.00016 0.00028 0.00024 -0.00029 -0.00002 -0.00037 -0.00010 0.00001 -0.00024 0.00027 0.00002 -0.00043 -0.00020 -0.00025 -0.00002 0.00021 0.00022 0.00025 0.00027 0.00070 0.00046 0.00043 0.00020 -0.00015 -0.00017 0.00010 0.00008 2.78197 1.90756 2.82233 2.81015 1.95074 2.98182 2.92072 2.10770 2.93375 2.90557 2.91974 2.09118 2.08706 2.91945 2.09053 2.09851 2.90899 2.09123 2.09251 2.11218 2.08941 2.68178 2.68108 2.67480 2.67978 2.67333 2.07264 2.67113 2.06578 2.66617 2.06790 2.66853 2.07086 2.66883 2.07144 2.67136 2.07163 2.67431 2.07135 2.67318 2.07132 2.07086 2.07114 1.79193 2.01963 1.92213 1.93820 1.83565 1.91974 1.95890 1.95631 1.91256 1.88179 1.84492 1.90061 1.88848 1.95202 1.94787 1.92658 1.95123 1.89647 1.90209 1.91235 1.92831 1.87140 1.92846 1.91657 1.91793 1.92941 1.90656 1.86383 1.91682 1.93706 1.91363 1.90949 1.90592 1.88036 1.92930 1.94691 1.88569 1.89303 1.93222 1.87631 2.15303 2.06225 2.06749 2.10088 2.10473 2.07741 2.10793 2.10445 2.07080 2.10135 2.06537 2.11645 2.10940 2.06193 2.11180 2.10443 2.09688 2.08167 2.09886 2.08869 2.09563 2.10132 2.08826 2.09361 2.09946 2.09025 2.09348 2.09785 2.09002 2.09526 2.08321 2.09944 2.10053 2.08393 2.10045 2.09878 -0.59196 1.50795 -2.68070 -3.04079 -0.93098 1.16404 1.02666 3.13647 -1.05169 0.97699 -1.13082 3.09369 -3.09855 1.07682 -0.98185 0.92091 -1.14504 2.97011 -1.16472 3.05252 0.88448 3.02998 0.96403 -1.20400 0.90783 -1.20491 3.04446 2.94346 0.83072 -1.20310 -1.23333 2.93712 0.90330 -2.61837 0.55480 -0.58587 2.58729 1.59403 -1.51599 0.13170 -3.02926 -1.89104 1.23119 2.20988 -0.95107 -0.96844 -3.10126 1.13669 1.13507 -0.99775 -3.04299 -3.09001 1.06036 -0.98488 0.99060 3.10424 -1.10367 3.11586 -1.05368 1.02159 -1.12131 0.99233 3.06761 -0.97599 1.16362 -3.06489 -3.10613 -0.96652 1.08815 1.12296 -3.02062 -0.96594 -3.11104 0.03072 -0.00111 3.14065 3.10791 -0.04482 -0.00369 3.12676 3.11749 -0.02960 -0.00504 3.13106 -3.10932 0.05462 0.01317 -3.10608 0.00501 -3.13748 -3.13674 0.00395 -0.00572 3.13620 3.14153 0.00026 0.00461 -3.13746 -3.12553 0.01559 -0.01057 3.14140 3.10887 -0.02235 -0.00409 3.13914 3.13841 -0.00154 0.00839 -3.14028 -3.13352 0.00099 -0.00066 3.13928 3.14140 -0.00183 -0.00029 -3.13481 3.13090 -0.00362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000026 0.007870 0.001712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.170289e-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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 4 31 3 8 26 4 5 21 9 10 6 22 23 7 24 25 8 27 28 29 30 11 13 12 14 15 32 16 33 17 34 18 35 19 36 20 37 19 38 20 39 40 41 1.4724 1.0096 1.4935 1.4871 1.0323 1.5777 1.5457 1.1153 1.5525 1.5375 1.545 1.1066 1.1044 1.545 1.1063 1.1105 1.5394 1.1066 1.1073 1.1178 1.1057 1.419 1.419 1.4154 1.4182 1.4148 1.0968 1.4135 1.0932 1.4108 1.0943 1.4121 1.0959 1.4122 1.0962 1.4137 1.0963 1.4153 1.0961 1.4146 1.0961 1.0959 1.096 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 3 3 8 2 2 2 4 4 5 1 1 1 3 3 9 3 3 3 6 6 22 5 5 5 7 7 24 6 6 6 8 8 27 2 2 2 7 7 29 4 4 11 4 4 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 2 2 2 3 3 3 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 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 31 8 26 26 4 5 21 5 21 21 3 9 10 9 10 10 6 22 23 22 23 23 7 24 25 24 25 25 8 27 28 27 28 28 7 29 30 29 30 30 11 13 13 12 14 14 15 32 32 16 33 33 17 34 34 18 35 35 19 36 36 20 37 37 19 38 38 20 39 39 17 40 40 18 41 41 102.6339 115.7133 110.1422 111.0629 105.1926 109.9967 112.2517 112.0649 109.5758 107.8118 105.6804 108.8777 108.218 111.8892 111.5983 110.372 111.7857 108.6564 108.988 109.5566 110.4922 107.2367 110.4981 109.8134 109.8852 110.5551 109.2289 106.7866 109.8192 110.9891 109.6425 109.4124 109.1978 107.7368 110.5466 111.5558 108.0406 108.453 110.712 107.4998 123.3765 118.1387 118.4605 120.3777 120.5796 119.0338 120.7741 120.5664 118.6596 120.3932 118.3342 121.2719 120.8574 118.1481 120.9913 120.572 120.1295 119.286 120.2566 119.6727 120.0707 120.3965 119.6509 119.9526 120.2899 119.7691 119.941 120.1939 119.7549 120.0484 119.3605 120.2912 120.3483 119.4057 120.3448 120.2482 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 31 31 31 8 8 8 26 26 26 3 3 3 26 26 26 2 2 2 5 5 5 21 21 21 2 2 2 4 4 4 21 21 21 1 1 3 3 10 10 1 1 3 3 9 9 3 3 3 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 27 27 27 28 28 28 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 9 9 32 32 10 10 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 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 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 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 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 3 9 10 4 5 21 4 5 21 7 29 30 7 29 30 1 9 10 1 9 10 1 9 10 6 22 23 6 22 23 6 22 23 11 13 11 13 11 13 12 14 12 14 12 14 7 24 25 7 24 25 7 24 25 8 27 28 8 27 28 8 27 28 2 29 30 2 29 30 2 29 30 15 32 15 32 17 34 17 34 16 33 16 33 18 35 18 35 19 36 19 36 20 37 20 37 19 38 19 38 20 39 20 39 17 40 17 40 18 41 18 41 15 40 15 40 16 41 16 -33.9872 86.3592 -153.65 -174.2147 -53.3472 66.6923 58.8076 179.6751 -60.2854 55.9751 -64.7895 177.2608 -177.5108 61.7246 -56.2251 52.8222 -65.534 170.2334 -66.678 174.9658 50.7332 173.6881 55.3318 -68.9007 52.0266 -68.9992 174.4539 168.6691 47.6433 -68.9036 -70.6692 168.305 51.7581 -149.9262 31.8957 -33.4892 148.3327 91.4259 -86.7523 7.4987 -173.5983 -108.3708 70.5323 126.5485 -54.5485 -55.4971 -177.7136 65.1081 65.0048 -57.2117 -174.39 -177.0604 60.7231 -56.4552 56.7588 177.8676 -63.2257 178.5388 -60.3524 58.5544 -64.2375 56.8713 175.778 -55.9123 66.683 -175.602 -177.9649 -55.3695 62.3454 64.3424 -173.0623 -55.3473 -178.2735 1.709 -0.1009 179.8816 178.0804 -2.5624 -0.189 179.1681 178.6324 -1.6599 -0.2875 179.4202 -178.1675 3.127 0.7502 -177.9553 0.3017 -179.7401 -179.6811 0.2771 -0.3208 179.7002 179.9802 0.0012 0.2803 -179.7622 -179.0585 0.899 -0.6065 180.0024 178.1098 -1.2813 -0.2101 179.8708 179.8319 -0.0872 0.4691 -179.9374 -179.552 0.0415 -0.0779 179.8412 179.9647 -0.1162 -0.0078 -179.6018 179.3815 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.19869999999986 AuxInfo=1/0/N:19,20,15,17,16,18,6,7,11,13,12,14,5,8,9,10,3,4,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:41ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s4;s4;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3;s5;s5;s6;s6;s2;s7;s7;s8;s8;s1;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.739083 0.000000 2.351927 1.468442 0.000000 1.443699 2.440607 1.527607 0.000000 2.847337 2.471794 1.534863 2.516763 0.000000 4.204181 2.917398 2.526169 3.875036 1.526227 0.000000 4.438904 2.471491 2.906710 4.308520 2.507560 1.524738 0.000000 4.087012 1.463134 2.425376 3.761397 2.898554 2.518439 1.526879 0.000000 2.438335 2.877701 2.503612 1.538686 3.871814 5.029334 5.189930 4.222862 0.000000 2.393119 3.849428 2.591421 1.538122 3.011561 4.462236 5.302395 5.012350 2.530806 0.000000 3.707024 3.591168 3.086511 2.500151 4.493262 5.484561 5.737746 4.678001 1.372012 3.042388 0.000000 2.690239 4.871022 3.766331 2.500264 3.989579 5.501324 6.328780 6.123662 3.316269 1.372373 3.992556 0.000000 2.679533 3.375526 3.478456 2.500354 4.782731 5.912595 5.812701 4.759980 1.371933 3.568673 2.416063 3.979445 0.000000 3.614853 4.379250 2.953442 2.500290 3.210024 4.412313 5.479814 5.273092 3.316608 1.372230 3.299587 2.416218 4.570859 0.000000 4.811317 4.572614 4.358708 3.781917 5.825976 6.730682 6.812873 5.579244 2.375325 4.338642 1.394824 5.113709 2.789764 4.593183 0.000000 4.055422 6.137467 4.905589 3.781920 4.929775 6.372534 7.390567 7.304635 4.534936 2.375794 4.957130 1.394756 5.255686 2.789857 6.013110 0.000000 4.072635 4.405129 4.644355 3.781950 6.051901 7.083661 6.875964 5.647988 2.375155 4.722536 2.789606 5.103460 1.394766 5.576869 2.415869 6.261502 0.000000 4.719851 5.755162 4.313257 3.782108 4.323347 5.460290 6.678150 6.608092 4.535403 2.375834 4.418420 2.789845 5.716734 1.394985 5.577451 2.416009 6.653212 0.000000 4.956978 4.915600 5.002005 4.281284 6.493082 7.439809 7.320763 6.011296 2.742598 5.034607 2.415849 5.585979 2.416045 5.586091 1.394704 6.593550 1.394943 6.593890 0.000000 4.895492 6.508971 5.125906 4.281323 5.068546 6.354903 7.542756 7.512823 5.035130 2.743201 5.134741 2.415890 6.003769 2.416174 6.215975 1.394747 6.951062 1.395000 7.043764 0.000000 3.328848 2.078972 1.097938 2.176297 2.147816 2.758144 3.244397 2.633770 2.749804 2.912581 2.807553 4.247036 3.923256 2.805288 4.043268 5.228897 4.884239 4.144389 4.932990 5.187667 0.000000 2.500467 2.777735 2.187663 2.759048 1.096712 2.126244 2.788511 3.329244 4.189738 3.293277 5.069614 3.948020 4.855485 3.821891 6.373278 4.942062 6.204210 4.841963 6.856725 5.324703 3.073641 0.000000 3.321155 3.435885 2.201849 2.818959 1.093091 2.127064 3.435889 3.882963 4.231581 2.716498 4.695027 3.648672 5.287081 2.594758 6.080872 4.324813 6.548683 3.482052 6.884622 4.255598 2.513217 1.755258 0.000000 4.814442 3.891345 3.475765 4.670407 2.163502 1.095651 2.160475 3.466159 5.954060 5.071553 6.470495 5.958929 6.806274 5.000527 7.754657 6.705026 8.036819 5.869834 8.455538 6.665625 3.776451 2.407999 2.472209 0.000000 4.870476 3.368295 2.830477 4.234543 2.156298 1.096982 2.155677 2.827739 5.240456 4.684438 5.419763 5.858526 6.274486 4.327714 6.627036 6.623179 7.342364 5.317455 7.495684 6.390933 2.616206 3.034970 2.421928 1.763461 0.000000 3.084198 1.018847 2.059197 2.641653 3.364659 3.849811 3.343145 2.025692 2.483483 4.113834 3.075417 5.126378 2.820492 4.664156 3.824709 6.419078 3.622732 6.056568 4.057256 6.812245 2.382187 3.711347 4.226721 4.865962 4.142850 0.000000 5.533084 3.412438 3.884709 5.342899 3.456215 2.157467 1.095825 2.160153 6.151835 6.293713 6.575850 7.362956 6.787383 6.335556 7.587793 8.375637 7.771664 7.488669 8.133424 8.431232 4.026111 3.790221 4.258531 2.520700 2.443147 4.164669 0.000000 4.298658 2.769981 3.351194 4.528355 2.817456 2.154398 1.097347 2.158279 5.482867 5.566780 6.247289 6.411783 5.910578 5.958613 7.320909 7.518102 7.035642 7.135675 7.670175 7.837432 3.962406 2.653515 3.797596 2.443024 3.056129 3.677509 1.762584 0.000000 4.743518 2.109271 2.713708 4.100329 3.328431 2.828334 2.166987 1.096883 4.386834 5.224012 4.511378 6.464237 5.094326 5.237489 5.334847 7.562646 5.835915 6.545377 5.942444 7.597565 2.452151 4.020756 4.131281 3.837002 2.698047 2.363428 2.465175 3.067048 0.000000 4.664320 2.091617 3.365970 4.531262 3.883527 3.458904 2.150219 1.095534 4.793551 5.901173 5.302890 6.937810 5.065965 6.275221 6.020135 8.185264 5.812362 7.631977 6.250855 8.488610 3.631213 4.131145 4.914467 4.284051 3.821634 2.351939 2.499528 2.442756 1.761782 0.000000 0.971573 3.282911 2.690588 1.995963 2.640408 4.040417 4.485612 4.460591 3.272371 2.434917 4.442017 2.523624 3.624520 3.591872 5.633294 3.746710 5.013913 4.535517 5.868450 4.597630 3.684199 2.053833 2.948465 4.451085 4.787736 3.831179 5.569642 4.258708 5.155290 5.110674 0.000000 4.132545 3.827355 3.029194 2.736589 4.268932 5.163020 5.627886 4.715284 2.166870 2.934836 1.082899 4.064705 3.408974 2.725481 2.131972 4.842390 3.871991 3.789150 3.384486 4.729518 2.438065 5.021502 4.289550 6.123031 4.916496 3.500477 6.393196 6.272723 4.382422 5.488948 4.705215 0.000000 2.402377 4.961950 4.115767 2.735319 4.399273 5.921862 6.556690 6.305204 3.405245 2.167347 4.340507 1.084887 3.687623 3.410093 5.336342 2.134940 4.820308 3.874191 5.538524 3.387230 4.779107 4.129444 4.270753 6.370263 6.426395 5.172405 7.633423 6.482017 6.784254 6.993421 2.287475 4.654353 0.000000 2.314809 3.475016 3.724603 2.743292 4.810122 5.962579 5.780307 4.877390 2.171263 3.852815 3.412374 4.036672 1.084120 5.035575 3.873336 5.370070 2.129321 6.156425 3.383542 6.296110 4.414520 4.637653 5.391630 6.756182 6.499101 3.109441 6.794266 5.674698 5.423098 5.091015 3.218904 4.328860 3.496815 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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 H 1S|2S|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 1.13224 0.85948 0.93462 0.93294 1.34319 1.10397 1.02731 0.50967 0.30711 0.30399 1.15935 0.83084 0.83328 0.81166 0.89817 0.94224 1.21281 0.04761 0.11355 0.41031 1.17431 0.81397 0.72918 0.58298 0.83349 0.87197 0.91199 -0.00739 0.05032 0.16888 1.17437 0.81358 0.72932 0.66738 0.90339 0.91302 0.72977 0.01271 0.07286 -0.03144 1.17421 0.81412 0.72125 0.62416 0.90397 0.87213 0.91583 0.13612 0.10487 0.18381 1.17425 0.81420 0.72287 0.61689 0.86544 0.90498 0.90850 0.06341 0.18807 0.19443 1.17425 0.81424 0.72650 0.59086 0.89339 0.86484 0.92364 0.14111 0.04713 0.18386 1.17428 0.81421 0.73276 0.61543 0.85239 0.89540 0.90838 0.11126 0.13724 0.20830 1.17431 0.81371 0.75305 0.39036 0.79140 0.90269 0.93776 0.21742 -0.18564 -0.19250 1.17431 0.81372 0.75312 0.39341 0.89327 0.80859 0.92853 -0.09587 0.08712 -0.15198 1.17428 0.81395 0.75042 0.51365 0.78441 0.94161 0.93595 0.22138 0.09418 0.15079 1.17430 0.81398 0.74852 0.53849 0.90041 0.81624 0.93964 0.06381 0.20854 0.25124 1.17431 0.81396 0.75055 0.54459 0.76532 0.92596 0.95980 0.21996 0.00479 0.25652 1.17428 0.81395 0.75008 0.52619 0.91797 0.81830 0.92638 0.12239 0.19280 0.18883 1.17437 0.81407 0.75374 0.52120 0.76497 0.92692 0.93532 0.24277 -0.00469 0.14309 1.17438 0.81407 0.75518 0.51962 0.90924 0.79788 0.91681 0.11034 0.17137 0.06493 1.17438 0.81408 0.75475 0.51723 0.75944 0.93948 0.92521 0.23806 0.06934 0.04033 1.17437 0.81405 0.75353 0.52949 0.89935 0.80384 0.92360 0.02313 0.21653 0.14519 1.17438 0.81412 0.75465 0.52252 0.76937 0.94304 0.91545 0.23456 0.13423 -0.01248 1.17437 0.81412 0.75509 0.52255 0.91341 0.80969 0.90485 0.14960 0.20720 -0.00268 0.52595 0.26706 0.51773 0.27738 0.52043 0.23981 0.52042 0.26140 0.51915 0.28396 0.51250 0.22068 0.51874 0.29028 0.51597 0.27270 0.52268 0.30598 0.52136 0.26162 0.49522 0.15898 0.52278 0.23638 0.51658 0.19443 0.51428 0.18485 0.52356 0.21589 0.52152 0.24884 0.52112 0.24682 0.52139 0.24806 0.52174 0.24575 0.52087 0.24842 0.52055 0.24566 0.5186 1.1418 1.7153 2.1248 -116.5079 -111.5619 -112.9689 2.8012 -3.6130 -0.7748 -2.8283 2.1176 0.7107 2.8012 -3.6130 -0.7748 36.6693 -54.4300 -1.0906 6.8704 22.0335 -2.2163 25.4911 -3.2744 -3.6255 0.8208 -3264.0567 -2981.4235 -743.5182 137.7283 -33.3306 13.4525 -0.7807 9.3979 -16.1786 -1088.3032 -694.0436 -600.1872 6.4690 46.3406 20.2128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:19,20,15,17,16,18,6,7,11,13,12,14,5,8,9,10,3,4,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:41ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s4;s4;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3;s5;s5;s6;s6;s2;s7;s7;s8;s8;s1;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.687079 0.000000 2.431613 1.493460 0.000000 1.472368 2.440206 1.577720 0.000000 2.998037 2.489623 1.545651 2.590442 0.000000 4.291071 2.909628 2.559068 3.957733 1.545047 0.000000 4.393927 2.487586 2.979133 4.353549 2.538890 1.544990 0.000000 4.041892 1.487102 2.523702 3.832238 2.948804 2.523781 1.539387 0.000000 2.461118 2.987362 2.593376 1.552452 3.966099 5.149898 5.330074 4.400983 0.000000 2.438693 3.822082 2.576610 1.537497 2.987500 4.496273 5.301809 5.068714 2.536893 0.000000 3.754417 3.362658 3.031143 2.616788 4.518803 5.453130 5.632465 4.511019 1.419018 3.434232 0.000000 2.724752 4.709684 3.578252 2.562884 3.505896 5.027734 5.871077 5.908940 3.678389 1.415433 4.763492 0.000000 2.797480 3.987340 3.836945 2.549767 5.095872 6.337471 6.380670 5.436000 1.418954 3.322502 2.438472 4.107236 0.000000 3.772913 4.613876 3.242339 2.567794 3.705849 5.045111 6.029705 5.732433 3.063344 1.418157 3.434513 2.441928 3.973535 0.000000 4.876675 4.533096 4.416834 3.910338 5.924153 6.803585 6.860263 5.598651 2.463701 4.651820 1.414830 5.917031 2.819311 4.530997 0.000000 4.135516 6.021134 4.767908 3.864774 4.513575 5.952442 6.990209 7.146867 4.847179 2.454778 5.787565 1.413512 5.232370 2.818923 6.868103 0.000000 4.181652 5.014389 5.002671 3.862496 6.372892 7.529718 7.486816 6.368717 2.461169 4.564724 2.819039 5.396788 1.410811 4.946831 2.440753 6.400603 0.000000 4.890695 5.944102 4.518481 3.868534 4.665631 5.960880 7.118614 6.997679 4.401565 2.458144 4.756339 2.823475 5.132890 1.412141 5.721163 2.441981 6.031848 0.000000 5.054845 5.248215 5.244279 4.403468 6.729484 7.737807 7.702823 6.445006 2.852450 5.121006 2.451432 6.188919 2.451053 5.188557 1.412192 7.140102 1.415301 6.298068 0.000000 5.041933 6.550694 5.157747 4.382152 5.015052 6.371475 7.551342 7.627807 5.148498 2.844918 5.793058 2.453279 5.676236 2.450421 6.793284 1.413659 6.687295 1.414604 7.196738 0.000000 3.405068 2.176203 1.115315 2.216368 2.165088 2.868812 3.463672 2.885313 2.803409 2.898865 2.723383 4.112022 4.201003 3.052053 4.081138 5.121009 5.183983 4.313202 5.143051 5.209090 0.000000 2.561753 2.797154 2.169789 2.717203 1.106626 2.180930 2.817936 3.374683 4.206886 3.106218 5.042070 3.224895 5.098446 4.138740 6.415845 4.305840 6.457510 5.022721 7.028629 5.098341 3.070592 0.000000 3.532729 3.437079 2.172484 2.892707 1.104439 2.191282 3.502752 3.942234 4.272590 2.706670 4.767997 3.146520 5.428435 3.142803 6.177279 3.870769 6.696932 3.861952 7.021962 4.185216 2.427061 1.780094 0.000000 4.942740 3.919913 3.513794 4.758052 2.183964 1.106264 2.193404 3.492589 6.076557 5.079797 6.470632 5.361882 7.213350 5.641077 7.844442 6.130251 8.465768 6.368906 8.749495 6.596013 3.858967 2.498264 2.533989 0.000000 4.983892 3.312513 2.849712 4.351524 2.188052 1.110500 2.179523 2.791874 5.362027 4.815018 5.385911 5.541277 6.670308 5.065959 6.687618 6.368944 7.758481 5.953296 7.772775 6.554990 2.712875 3.099065 2.510022 1.779504 0.000000 2.976832 1.032282 2.087530 2.616762 3.393615 3.869880 3.395956 2.092962 2.573708 4.098488 2.744804 5.121397 3.476737 4.782063 3.723866 6.445141 4.293494 6.177779 4.402418 6.899660 2.484293 3.722980 4.228519 4.914882 4.116148 0.000000 5.493929 3.440049 3.987993 5.424007 3.508957 2.199188 1.106625 2.174101 6.331054 6.347963 6.499579 6.926319 7.404021 6.985222 7.669982 7.993454 8.450616 8.038569 8.574793 8.501369 4.303855 3.832884 4.359737 2.551387 2.511083 4.237952 0.000000 4.132038 2.766632 3.362624 4.460491 2.804496 2.182480 1.107288 2.171822 5.530104 5.421442 6.071882 5.768507 6.399677 6.359602 7.295193 6.927747 7.570011 7.422280 7.971942 7.678421 4.108944 2.630292 3.822065 2.519785 3.095130 3.696238 1.788100 0.000000 4.801908 2.163859 2.860145 4.278621 3.389783 2.803356 2.169879 1.117761 4.669721 5.413358 4.442354 6.415533 5.835924 5.815686 5.456526 7.569548 6.642089 7.064007 6.484322 7.858057 2.776217 4.081010 4.198993 3.809124 2.609749 2.491432 2.463305 3.084542 0.000000 4.521765 2.110063 3.446692 4.543215 3.937165 3.493292 2.190005 1.105661 4.926527 5.905703 5.047433 6.700014 5.769030 6.654726 5.962116 8.002007 6.586396 7.960655 6.677367 8.565476 3.869849 4.176164 4.978232 4.349944 3.816789 2.397798 2.537476 2.489605 1.793079 0.000000 1.009552 2.002041 2.299779 1.958900 2.911659 3.917852 3.698183 3.259254 2.786497 3.226038 3.889045 3.633813 3.219127 4.467975 4.995395 5.042041 4.492088 5.672269 5.249752 5.914880 3.347476 2.500491 3.714441 4.634559 4.655431 2.360864 4.765546 3.385028 4.131773 3.604275 0.000000 4.155001 3.218381 2.731593 2.852840 4.131331 4.874835 5.174409 4.114668 2.190789 3.566725 1.096807 4.969596 3.441311 3.355677 2.166385 5.925562 3.915618 4.656116 3.434758 5.804439 2.058622 4.862056 4.316614 5.902734 4.620532 2.771464 5.951235 5.785795 3.827414 4.791146 4.200831 0.000000 2.284885 4.603173 3.742351 2.736325 3.580592 5.048029 5.685118 5.792302 3.923024 2.160384 5.176683 1.093181 4.161728 3.424481 6.319224 2.190277 5.513023 3.916495 6.466245 3.450838 4.515103 2.979807 3.491619 5.327943 5.747069 5.066954 6.755454 5.382674 6.467508 6.463453 3.164159 5.472317 0.000000 2.410724 4.265139 4.121743 2.698249 5.148340 6.465129 6.498900 5.734539 2.162357 3.338353 3.422532 3.748585 1.094251 4.265109 3.913379 4.893354 2.185768 5.304315 3.448435 5.575356 4.707887 4.918148 5.494827 7.233622 6.957921 3.940036 7.563236 6.338939 6.304642 6.034849 2.973601 4.338159 3.570752 0.000000 4.182962 4.467580 3.196377 2.776645 3.959172 5.118066 6.012253 5.510225 2.861321 2.184550 2.765197 3.438645 3.937702 1.095860 3.793664 3.914402 4.712949 2.170032 4.660450 3.437764 2.680764 4.593748 3.520178 5.852435 4.949231 4.478118 6.902387 6.493367 5.411472 6.419549 4.718818 2.514995 4.331854 4.492080 0.000000 5.850860 5.155239 5.058795 4.791235 6.545556 7.269440 7.328412 6.019809 3.452137 5.478326 2.176884 6.805483 3.915442 5.160278 1.096160 7.688870 3.436959 6.282663 2.178795 7.471309 4.526814 7.159775 6.763047 8.330010 6.998994 4.335147 8.033863 7.884337 5.683355 6.373636 5.904559 2.483537 7.278132 5.009451 4.268013 0.000000 4.739488 6.806973 5.635943 4.737279 5.220395 6.604841 7.616965 7.901587 5.764162 3.444422 6.795926 2.175552 6.008548 3.915161 7.859002 1.096268 7.182220 3.437144 8.034058 2.178936 6.090184 4.834987 4.613130 6.644132 7.119090 7.283438 8.606370 7.430365 8.409009 8.716021 5.638054 6.975427 2.523389 5.513194 5.010574 8.717356 0.000000 4.801143 5.898649 5.953608 4.723714 7.259992 8.451307 8.352641 7.258975 3.450295 5.347523 3.915140 5.987620 2.174274 5.800813 3.435552 6.934352 1.096117 6.780214 2.180165 7.299193 6.221581 7.229099 7.594949 9.353498 8.750668 5.191779 9.328039 8.336494 7.607994 7.390688 5.137740 5.011731 6.000910 2.518557 5.669204 4.345517 7.607992 0.000000 5.880828 6.684937 5.257313 4.741848 5.453719 6.619276 7.826230 7.660191 5.086629 3.448024 5.178401 3.919549 5.851779 2.175306 6.003403 3.437476 6.587343 1.096104 6.661467 2.180681 4.850332 5.940080 4.600997 7.033591 6.448225 6.857856 8.681485 8.236913 7.585872 8.648108 6.617815 4.973703 5.012518 6.150628 2.492284 6.403161 4.346258 7.354027 0.000000 6.112785 6.246855 6.309664 5.499172 7.808216 8.775796 8.691389 7.374386 3.948312 6.176966 3.445651 7.221275 3.444989 6.163414 2.180910 8.115944 2.184323 7.196624 1.095862 8.113988 6.158085 8.118376 8.097297 9.803371 8.769818 5.348694 9.523788 8.974610 7.358648 7.531130 6.284094 4.337595 7.502613 4.357626 5.590026 2.514191 8.994792 2.516076 7.470885 0.000000 6.102558 7.624915 6.214297 5.478138 5.977379 7.264894 8.514278 8.661926 6.209328 3.940922 6.801648 3.447280 6.685154 3.444299 7.739872 2.182925 7.630840 2.182743 8.121174 1.096005 6.219028 6.051087 5.076375 7.393343 7.411012 7.987223 9.430094 8.641656 8.864435 9.618892 6.983837 6.789062 4.360676 6.563321 4.342059 8.371322 2.514716 8.190992 2.515570 8.989392 0.000000 0.3613362 0.3324384 0.2080925 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= 235 235 235 236 236 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 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 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 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 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= 13203 NPrTT= 66913 LenC2= 12078 LenP2D= 39077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.87D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 236 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -826.953264072664 -827.091496769341 -0.138232696677 -827.312246301064 -0.220749531723 -827.320944671626 -0.008698370562 -827.327707136782 -0.006762465156 -827.328475560386 -0.000768423604 -827.328518385549 -0.000042825162 -827.328524145376 -0.000005759827 -827.328469560960 0.000054584416 -827.328469771279 -0.000000210319 -827.328469842551 -0.000000071273 -827.328470067838 -0.000000225286 -827.328470073452 -0.000000005614 -827.328470073839 -0.000000000387 -827.328470073912 -0.000000000074 -827.328470073924 -0.000000000012 -827.328470074 16 8.244779429475e+02 -5.079060745921e+03 1.850258159257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439658822. IVT= 201584 IEndB= 201584 NGot= 13421772800 MDV= 12989288311 LenX= 12989288311 LenY= 12989229306 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04048667e-01 4.49200881e-01 6.74860333e-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 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 -0.000021198 -0.028279317 -0.023479109 -0.005606340 0.004480042 -0.006538488 -0.003679713 0.010697610 0.003719451 0.008607590 0.000147522 -0.005925110 -0.006793609 0.008162695 0.002203380 -0.002585504 0.000938483 0.000892651 -0.004679567 0.001451408 0.000728948 -0.006930333 0.000964572 -0.005958310 -0.001859573 0.055075245 -0.023006820 -0.053959848 -0.026543679 0.000597599 0.003306171 -0.013849264 0.026014003 0.025286989 0.003219929 -0.018085842 -0.003634119 -0.025631334 -0.020556325 0.016701129 0.014161464 0.025351348 0.001982100 -0.003751758 0.013086738 0.010126838 0.001455935 -0.007584029 -0.001137244 -0.011122804 -0.006053554 0.002761788 0.005247834 0.012093244 0.001263876 -0.014530778 0.002467722 0.012248674 0.007142831 0.002709410 0.007117777 0.002557148 0.015497380 -0.000440035 -0.003942878 -0.007478604 0.009010725 -0.001268335 0.002748652 -0.000305526 0.007210699 -0.000916779 0.000327066 0.000221649 0.008471816 0.005273114 -0.010920922 -0.004411083 -0.007032695 0.001123995 0.003386720 -0.000350523 -0.001342441 -0.006610392 -0.002632131 0.002906020 0.016805353 -0.005065963 -0.004506020 -0.002475274 0.001593877 0.013678289 -0.002582401 0.002170782 0.007863327 0.002451606 -0.005957668 -0.004380187 -0.003139835 -0.000847265 0.009925440 -0.002371267 -0.007962977 -0.001672716 0.001654585 0.001627238 -0.002100578 0.006301846 0.005057487 0.000453741 -0.004610395 -0.001041547 -0.004971951 -0.004587757 0.001528545 0.003143461 0.006108594 0.000676811 -0.006730867 0.001787673 0.005854803 0.003316488 0.001292661 0.055075245 0.011514823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -827.369367565382 -827.369430799437 -0.000063234056 -827.369430190844 0.000000608594 -827.369431246062 -0.000001055218 -827.369431281126 -0.000000035064 -827.369431290826 -0.000000009700 -827.369431291307 -0.000000000481 -827.369431291399 -0.000000000091 -827.369431291423 -0.000000000025 -827.369431291 9 8.229796841199e+02 -5.019633611871e+03 1.821443024805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439658822. IVT= 201584 IEndB= 201584 NGot= 13421772800 MDV= 12989288311 LenX= 12989288311 LenY= 12989229306 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= 29403 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 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 -18.739615 -13.994757 -9.962496 -9.933727 -9.924526 -9.912297 -9.907108 -9.906792 -9.906373 -9.904940 -9.903579 -9.899619 -9.898440 -9.897678 -9.897481 -9.897269 -9.893028 -9.892156 -9.890666 -9.885593 -0.920497 -0.832473 -0.776575 -0.767079 -0.711981 -0.711506 -0.678504 -0.672001 -0.667435 -0.664564 -0.606523 -0.573092 -0.560199 -0.541886 -0.538265 -0.531286 -0.505599 -0.490594 -0.465290 -0.460560 -0.450852 -0.430086 -0.416104 -0.409138 -0.399674 -0.394939 -0.389473 -0.381823 -0.375743 -0.373100 -0.368597 -0.364173 -0.362039 -0.357557 -0.342397 -0.322052 -0.316226 -0.310791 -0.305844 -0.302835 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-0.01545 -0.00528 0.00438 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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 1.13233 0.85941 0.93926 0.93797 1.07893 1.34056 1.02245 0.29753 0.53076 0.33499 1.15937 0.83097 0.82528 0.80677 0.90257 0.94466 1.19190 0.08977 0.15990 0.46504 1.17440 0.81401 0.72726 0.61189 0.79343 0.87397 0.90634 0.02496 0.03579 0.22838 1.17445 0.81365 0.72638 0.67391 0.89362 0.88790 0.73315 0.05097 0.04071 0.01256 1.17425 0.81416 0.72055 0.63553 0.89438 0.85215 0.92516 0.11715 0.07577 0.19137 1.17429 0.81423 0.72073 0.63713 0.85379 0.90037 0.90179 0.05590 0.19384 0.17250 1.17429 0.81426 0.72535 0.60979 0.89213 0.85572 0.91245 0.13847 0.05081 0.18417 1.17434 0.81427 0.73198 0.63021 0.82230 0.88614 0.91559 0.10849 0.12465 0.20531 1.17442 0.81379 0.74933 0.45437 0.77806 0.88946 0.90838 0.17364 -0.12275 -0.18659 1.17439 0.81380 0.75166 0.44771 0.85975 0.80788 0.91620 -0.07900 0.10465 -0.19380 1.17436 0.81401 0.74786 0.55467 0.79009 0.92141 0.91013 0.25424 0.07789 0.15377 1.17438 0.81401 0.75174 0.56432 0.87948 0.79541 0.93899 0.08800 0.16399 0.23440 1.17439 0.81400 0.75287 0.55857 0.75881 0.90940 0.94158 0.20958 0.02216 0.23170 1.17437 0.81399 0.75018 0.55304 0.87905 0.82393 0.91638 0.10144 0.19558 0.17503 1.17441 0.81411 0.75267 0.53853 0.77333 0.90958 0.92276 0.22218 0.01228 0.14376 1.17442 0.81413 0.75411 0.52909 0.87639 0.80969 0.91740 0.07690 0.21028 0.06486 1.17442 0.81412 0.75460 0.53269 0.77026 0.92192 0.91136 0.23865 0.06721 0.03944 1.17441 0.81412 0.75369 0.53067 0.87536 0.80730 0.92244 0.09307 0.16034 0.11608 1.17442 0.81416 0.75499 0.53955 0.77166 0.92907 0.90187 0.22089 0.13839 -0.00199 1.17442 0.81417 0.75454 0.53769 0.88870 0.81180 0.90218 0.16936 0.20246 -0.01191 0.51786 0.27590 0.51040 0.27044 0.51324 0.25891 0.51497 0.26618 0.51317 0.29880 0.50183 0.20143 0.51370 0.29085 0.51205 0.28280 0.51300 0.30512 0.51642 0.26812 0.46158 0.18046 0.51820 0.25442 0.51069 0.20124 0.51094 0.21118 0.51792 0.24666 0.51662 0.25886 0.51645 0.26100 0.51607 0.25904 0.51658 0.26171 0.51599 0.25605 0.51625 0.25898 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 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 -0.474196 -0.376222 -0.190437 -0.007293 -0.400480 -0.424582 -0.357442 -0.413271 0.367892 0.396751 -0.398423 -0.404731 -0.373058 -0.382985 -0.263603 -0.227269 -0.224679 -0.247473 -0.243004 -0.243409 0.206245 0.219152 0.227853 0.218852 0.188029 0.296739 0.195459 0.205153 0.181877 0.215453 0.357960 0.227383 0.288064 0.277881 0.235422 0.224522 0.222546 0.224890 0.221708 0.227959 0.224765 0.00000 -7.56640679e-01 3.06043953e-02 8.25578139e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9232 0.0778 2.0984 2.8475 -112.7172 -112.7822 -115.1368 0.9041 -1.6959 -1.7146 0.8282 0.7632 -1.5914 0.9041 -1.6959 -1.7146 4.6784 -55.9486 3.6977 16.9130 25.3379 -0.4334 12.8810 -10.4473 -6.3919 2.2749 -3321.1941 -3193.8628 -796.6187 198.2986 65.3602 26.9139 111.7099 43.4016 124.0613 -1109.7443 -690.9693 -656.7442 57.1476 -14.9636 50.4969 0 -827.3694313 8.335E-9 3.976E-5 0.6157266,0.5674402,-1.1831668,0.6721759,-1.2608488,-1.2747454 C01 [X(C18H21N1O1)] -0.7566407 0.0306044 0.8255781 @ -0.000049553 -0.000030335 0.000118676 0.000004370 0.000039777 0.000019346 -0.000004613 -0.000004384 0.000071743 0.000011132 -0.000025787 -0.000191736 -0.000063666 0.000000461 -0.000004888 -0.000017319 0.000001028 0.000020203 0.000041287 0.000017557 -0.000007880 0.000028538 -0.000035448 0.000006849 0.000072895 -0.000048904 -0.000136327 0.000012125 -0.000012000 0.000073846 -0.000008267 -0.000073666 0.000090212 0.000006336 0.000031851 0.000010641 -0.000039858 0.000068246 0.000086995 -0.000016444 -0.000021269 -0.000068301 -0.000046652 0.000124930 0.000010743 -0.000004714 -0.000003842 0.000019272 -0.000026019 -0.000057395 0.000089534 0.000009223 -0.000001426 -0.000017155 0.000039680 -0.000001902 -0.000088329 -0.000009097 0.000003846 0.000001818 -0.000021090 -0.000023335 0.000004787 0.000015763 0.000000879 0.000009214 -0.000017775 -0.000009374 0.000000549 -0.000008191 -0.000006167 -0.000014351 -0.000001018 0.000005786 -0.000008365 -0.000005288 0.000020847 -0.000000261 0.000003421 -0.000007248 -0.000003654 0.000002592 0.000001648 -0.000022788 0.000007304 -0.000007144 -0.000024753 -0.000004366 0.000001585 -0.000014885 0.000080811 0.000017479 -0.000055970 -0.000016557 -0.000009174 -0.000011800 0.000018775 -0.000012182 0.000002352 -0.000000469 0.000014463 -0.000005868 0.000012196 0.000019601 0.000012377 0.000005731 -0.000003416 0.000005321 0.000005915 -0.000006015 0.000004022 -0.000000856 0.000012012 -0.000003618 -0.000014049 0.000004299 0.000003745 0.000002135 0.000011112 0.000017618 -0.000004370 0.000003006 0.000001063 246.19869999999986 AuxInfo=1/0/N:19,20,15,17,16,18,6,7,11,13,12,14,5,8,9,10,3,4,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:41ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s4;s4;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3;s5;s5;s6;s6;s2;s7;s7;s8;s8;s1;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000010083 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,6,7,11,13,12,14,5,8,9,10,3,4,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:41ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s4;s4;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3;s5;s5;s6;s6;s2;s7;s7;s8;s8;s1;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2732.inp" -scrdir="/scratch/" chk=000010083-Freq.chk nprocshared=8 mem=21GB #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 000010083 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 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 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000367 0.000074 0.027633 0.009055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.177193e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1547.8415053471 242 564 242 72 72 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 0 246.19869999999986 AuxInfo=1/0/N:19,20,15,17,16,18,6,7,11,13,12,14,5,8,9,10,3,4,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:41ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s4;s4;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3;s5;s5;s6;s6;s2;s7;s7;s8;s8;s1;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.687079 0.000000 2.431613 1.493460 0.000000 1.472368 2.440207 1.577720 0.000000 2.998037 2.489622 1.545650 2.590442 0.000000 4.291071 2.909627 2.559067 3.957733 1.545047 0.000000 4.393927 2.487585 2.979134 4.353549 2.538891 1.544990 0.000000 4.041892 1.487101 2.523701 3.832238 2.948804 2.523781 1.539387 0.000000 2.461118 2.987362 2.593375 1.552452 3.966098 5.149898 5.330074 4.400982 0.000000 2.438693 3.822082 2.576609 1.537497 2.987500 4.496273 5.301809 5.068714 2.536892 0.000000 3.754417 3.362658 3.031143 2.616788 4.518803 5.453130 5.632465 4.511019 1.419018 3.434231 0.000000 2.724752 4.709683 3.578252 2.562883 3.505896 5.027734 5.871077 5.908939 3.678389 1.415433 4.763492 0.000000 2.797480 3.987341 3.836945 2.549766 5.095871 6.337471 6.380670 5.436000 1.418954 3.322501 2.438471 4.107236 0.000000 3.772914 4.613876 3.242340 2.567795 3.705848 5.045111 6.029705 5.732432 3.063344 1.418157 3.434513 2.441928 3.973535 0.000000 4.876675 4.533096 4.416834 3.910338 5.924152 6.803585 6.860263 5.598651 2.463702 4.651820 1.414831 5.917030 2.819310 4.530997 0.000000 4.135516 6.021134 4.767907 3.864774 4.513575 5.952441 6.990209 7.146867 4.847179 2.454778 5.787565 1.413512 5.232370 2.818924 6.868103 0.000000 4.181652 5.014389 5.002671 3.862496 6.372892 7.529718 7.486816 6.368717 2.461170 4.564724 2.819039 5.396788 1.410811 4.946832 2.440753 6.400604 0.000000 4.890695 5.944101 4.518481 3.868533 4.665630 5.960879 7.118614 6.997678 4.401565 2.458144 4.756340 2.823475 5.132890 1.412140 5.721164 2.441980 6.031849 0.000000 5.054845 5.248215 5.244279 4.403468 6.729483 7.737807 7.702823 6.445006 2.852450 5.121006 2.451432 6.188919 2.451053 5.188557 1.412191 7.140102 1.415301 6.298068 0.000000 5.041933 6.550695 5.157747 4.382151 5.015052 6.371476 7.551342 7.627808 5.148499 2.844918 5.793058 2.453279 5.676236 2.450421 6.793284 1.413659 6.687296 1.414604 7.196738 0.000000 3.405069 2.176203 1.115316 2.216369 2.165088 2.868811 3.463672 2.885313 2.803409 2.898865 2.723383 4.112021 4.201003 3.052053 4.081138 5.121009 5.183983 4.313202 5.143051 5.209091 0.000000 2.561754 2.797154 2.169789 2.717204 1.106626 2.180929 2.817936 3.374683 4.206886 3.106218 5.042070 3.224895 5.098447 4.138740 6.415845 4.305840 6.457510 5.022721 7.028629 5.098342 3.070592 0.000000 3.532729 3.437079 2.172484 2.892707 1.104439 2.191282 3.502752 3.942234 4.272590 2.706670 4.767997 3.146521 5.428435 3.142803 6.177279 3.870769 6.696933 3.861952 7.021962 4.185216 2.427061 1.780094 0.000000 4.942740 3.919912 3.513793 4.758052 2.183964 1.106264 2.193404 3.492589 6.076556 5.079796 6.470631 5.361881 7.213349 5.641076 7.844442 6.130250 8.465768 6.368905 8.749494 6.596013 3.858966 2.498263 2.533988 0.000000 4.983892 3.312513 2.849712 4.351524 2.188052 1.110500 2.179523 2.791874 5.362026 4.815017 5.385910 5.541277 6.670308 5.065958 6.687618 6.368943 7.758480 5.953295 7.772775 6.554990 2.712875 3.099064 2.510021 1.779503 0.000000 2.976832 1.032282 2.087530 2.616762 3.393614 3.869880 3.395956 2.092962 2.573708 4.098488 2.744804 5.121397 3.476737 4.782063 3.723867 6.445141 4.293494 6.177779 4.402418 6.899661 2.484293 3.722980 4.228520 4.914882 4.116148 0.000000 5.493929 3.440049 3.987993 5.424008 3.508957 2.199188 1.106625 2.174102 6.331054 6.347963 6.499579 6.926319 7.404021 6.985222 7.669982 7.993453 8.450617 8.038568 8.574793 8.501369 4.303855 3.832884 4.359736 2.551387 2.511083 4.237952 0.000000 4.132038 2.766631 3.362623 4.460492 2.804496 2.182480 1.107288 2.171823 5.530104 5.421442 6.071882 5.768507 6.399677 6.359602 7.295194 6.927746 7.570012 7.422280 7.971942 7.678421 4.108944 2.630292 3.822065 2.519784 3.095130 3.696238 1.788100 0.000000 4.801908 2.163859 2.860145 4.278621 3.389783 2.803356 2.169879 1.117761 4.669721 5.413358 4.442354 6.415533 5.835924 5.815686 5.456526 7.569547 6.642089 7.064007 6.484322 7.858058 2.776217 4.081010 4.198993 3.809124 2.609749 2.491432 2.463305 3.084542 0.000000 4.521764 2.110063 3.446692 4.543215 3.937164 3.493291 2.190005 1.105661 4.926527 5.905702 5.047432 6.700014 5.769029 6.654726 5.962116 8.002006 6.586396 7.960655 6.677367 8.565476 3.869849 4.176163 4.978232 4.349944 3.816789 2.397798 2.537477 2.489605 1.793079 0.000000 1.009553 2.002040 2.299779 1.958901 2.911659 3.917851 3.698183 3.259253 2.786497 3.226038 3.889045 3.633813 3.219128 4.467976 4.995395 5.042041 4.492088 5.672269 5.249752 5.914880 3.347477 2.500492 3.714441 4.634558 4.655431 2.360864 4.765546 3.385028 4.131773 3.604275 0.000000 4.155002 3.218382 2.731594 2.852841 4.131331 4.874834 5.174410 4.114668 2.190790 3.566725 1.096807 4.969596 3.441311 3.355677 2.166386 5.925563 3.915618 4.656116 3.434758 5.804439 2.058622 4.862056 4.316614 5.902734 4.620532 2.771464 5.951235 5.785795 3.827414 4.791146 4.200831 0.000000 2.284885 4.603174 3.742352 2.736325 3.580593 5.048029 5.685118 5.792303 3.923025 2.160384 5.176684 1.093181 4.161729 3.424482 6.319224 2.190277 5.513024 3.916495 6.466245 3.450838 4.515104 2.979808 3.491620 5.327943 5.747069 5.066955 6.755454 5.382674 6.467509 6.463454 3.164160 5.472318 0.000000 2.410723 4.265139 4.121742 2.698248 5.148340 6.465129 6.498900 5.734539 2.162356 3.338352 3.422531 3.748584 1.094251 4.265109 3.913378 4.893354 2.185769 5.304315 3.448435 5.575355 4.707887 4.918148 5.494827 7.233621 6.957920 3.940036 7.563236 6.338939 6.304642 6.034849 2.973601 4.338159 3.570752 0.000000 4.182962 4.467581 3.196377 2.776645 3.959171 5.118065 6.012254 5.510225 2.861322 2.184550 2.765198 3.438645 3.937702 1.095860 3.793665 3.914401 4.712950 2.170032 4.660450 3.437763 2.680764 4.593748 3.520178 5.852434 4.949231 4.478118 6.902387 6.493367 5.411472 6.419549 4.718818 2.514996 4.331854 4.492080 0.000000 5.850860 5.155240 5.058795 4.791235 6.545556 7.269440 7.328412 6.019809 3.452137 5.478326 2.176885 6.805484 3.915443 5.160279 1.096161 7.688871 3.436959 6.282664 2.178796 7.471309 4.526815 7.159776 6.763047 8.330010 6.998994 4.335147 8.033863 7.884337 5.683355 6.373637 5.904560 2.483537 7.278133 5.009451 4.268014 0.000000 4.739488 6.806973 5.635943 4.737278 5.220395 6.604840 7.616965 7.901586 5.764161 3.444422 6.795926 2.175552 6.008548 3.915161 7.859002 1.096268 7.182221 3.437144 8.034058 2.178937 6.090184 4.834988 4.613130 6.644131 7.119089 7.283438 8.606370 7.430364 8.409009 8.716020 5.638054 6.975427 2.523388 5.513193 5.010574 8.717357 0.000000 4.801142 5.898649 5.953608 4.723714 7.259991 8.451307 8.352641 7.258975 3.450295 5.347523 3.915140 5.987620 2.174274 5.800814 3.435551 6.934352 1.096117 6.780214 2.180165 7.299193 6.221581 7.229100 7.594949 9.353498 8.750667 5.191779 9.328039 8.336494 7.607993 7.390688 5.137740 5.011731 6.000910 2.518558 5.669205 4.345518 7.607992 0.000000 5.880828 6.684937 5.257313 4.741847 5.453719 6.619276 7.826230 7.660191 5.086629 3.448024 5.178402 3.919549 5.851779 2.175306 6.003403 3.437476 6.587343 1.096105 6.661467 2.180681 4.850332 5.940080 4.600997 7.033591 6.448225 6.857857 8.681484 8.236913 7.585872 8.648108 6.617815 4.973703 5.012518 6.150627 2.492283 6.403161 4.346258 7.354028 0.000000 6.112785 6.246856 6.309664 5.499172 7.808216 8.775796 8.691389 7.374386 3.948312 6.176966 3.445651 7.221275 3.444989 6.163414 2.180910 8.115944 2.184323 7.196624 1.095862 8.113988 6.158086 8.118377 8.097297 9.803371 8.769818 5.348694 9.523789 8.974611 7.358648 7.531131 6.284094 4.337595 7.502613 4.357627 5.590027 2.514192 8.994791 2.516076 7.470884 0.000000 6.102558 7.624915 6.214297 5.478137 5.977379 7.264893 8.514278 8.661926 6.209328 3.940922 6.801648 3.447280 6.685154 3.444299 7.739872 2.182925 7.630840 2.182743 8.121175 1.096005 6.219028 6.051087 5.076375 7.393342 7.411011 7.987223 9.430093 8.641656 8.864435 9.618892 6.983837 6.789062 4.360676 6.563321 4.342058 8.371322 2.514716 8.190992 2.515570 8.989392 0.000000 C18H21NO 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 0 246.19869999999986 AuxInfo=1/0/N:19,20,15,17,16,18,6,7,11,13,12,14,5,8,9,10,3,4,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:41ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s4;s4;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3;s5;s5;s6;s6;s2;s7;s7;s8;s8;s1;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3613362 0.3324384 0.2080925 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= 13203 NPrTT= 66913 LenC2= 12078 LenP2D= 39077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.87D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 237 237 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -827.037843801515 -827.136956487651 -0.099112686135 -827.347028308166 -0.210071820516 -827.355819587764 -0.008791279598 -827.367921723886 -0.012102136122 -827.369380530508 -0.001458806621 -827.369431041877 -0.000050511369 -827.369440124525 -0.000009082648 -827.369511593188 -0.000071468663 -827.369511928830 -0.000000335642 -827.369511991276 -0.000000062445 -827.369512318739 -0.000000327464 -827.369512328621 -0.000000009882 -827.369512329042 -0.000000000421 -827.369512329126 -0.000000000084 -827.369512329092 0.000000000034 -827.369512329096 -0.000000000004 -827.369512329 17 8.229793191174e+02 -5.019633008358e+03 1.821442671565e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439655354. IVT= 198116 IEndB= 198116 NGot= 2818572288 MDV= 2386091267 LenX= 2386091267 LenY= 2386032262 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= 29403 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= 2818571632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469228. 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= 29403 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= 1.22D-14 1.00D-09 XBig12= 3.22D+02 8.47D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 5.49D+01 1.30D+00. 123 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.16D-01 4.51D-02. 123 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 8.74D-05 6.16D-04. 72 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.54D-08 1.38D-05. 5 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.49D-12 8.23D-08. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 8.65D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 572 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.682 6.850 219.071 2.795 9.571 173.762 291.590 16.341 366.528 10.650 35.411 383.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3178.700S 2017-04-17T04:50:15.000+02:00 -18.73964 -13.99476 -9.96251 -9.93374 -9.92453 -9.91230 -9.90712 -9.90679 -9.90637 -9.90494 -9.90358 -9.89963 -9.89845 -9.89769 -9.89748 -9.89726 -9.89303 -9.89216 -9.89067 -9.88560 -0.92051 -0.83248 -0.77658 -0.76708 -0.71199 -0.71151 -0.67851 -0.67200 -0.66744 -0.66457 -0.60653 -0.57309 -0.56020 -0.54189 -0.53826 -0.53129 -0.50560 -0.49060 -0.46529 -0.46056 -0.45085 -0.43009 -0.41611 -0.40914 -0.39968 -0.39494 -0.38947 -0.38183 -0.37575 -0.37310 -0.36860 -0.36418 -0.36204 -0.35756 -0.34240 -0.32205 -0.31622 -0.31080 -0.30585 -0.30283 -0.29543 -0.29179 -0.28490 -0.28187 -0.27178 -0.26003 -0.22968 -0.22582 -0.21746 -0.20853 -0.20694 -0.18974 -0.04266 -0.03805 -0.02919 -0.02430 0.05959 0.08037 0.08274 0.09164 0.09921 0.10141 0.10552 0.11095 0.11705 0.11997 0.12602 0.13071 0.13673 0.13831 0.14099 0.14723 0.15332 0.15987 0.16058 0.16825 0.17282 0.17541 0.18009 0.18689 0.19303 0.19826 0.20396 0.20858 0.21252 0.21750 0.22326 0.22691 0.22837 0.23805 0.24937 0.26237 0.26401 0.26881 0.27522 0.28035 0.28346 0.28811 0.29129 0.29523 0.30868 0.31114 0.32476 0.33271 0.33591 0.33926 0.34068 0.35049 0.35810 0.35998 0.36455 0.37234 0.37526 0.37680 0.38317 0.39727 0.40063 0.40379 0.40815 0.41354 0.41687 0.42120 0.43091 0.43536 0.43776 0.44566 0.45748 0.46115 0.47746 0.48016 0.48566 0.49617 0.49830 0.50223 0.51427 0.52675 0.54942 0.55867 0.56622 0.57591 0.58308 0.60010 0.60438 0.62273 0.63201 0.63963 0.64520 0.64814 0.66489 0.67995 0.68416 0.70788 0.72112 0.73242 0.75658 0.77392 0.78058 0.85689 0.86360 0.87903 0.88493 0.89913 0.91523 0.91906 0.93322 0.93344 0.94974 0.95254 0.97101 0.98965 0.99418 1.01441 1.02402 1.03348 1.05565 1.06050 1.07859 1.08973 1.09466 1.10338 1.10787 1.12754 1.14558 1.16029 1.16796 1.18846 1.19548 1.21051 1.24148 1.25217 1.28815 1.29982 1.32811 1.34615 1.36338 1.40424 1.41962 1.49464 1.51194 1.52782 1.59259 1.85809 22.31164 22.40163 22.49632 22.55193 22.56094 22.56893 22.59052 22.60002 22.61705 22.65363 22.67316 22.68729 22.69349 22.69876 22.70534 22.73100 22.77995 22.80376 31.52571 41.61375 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 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 -0.474057 -0.375996 -0.190682 -0.008013 -0.400500 -0.424344 -0.357749 -0.413288 0.368298 0.396922 -0.398327 -0.404791 -0.373423 -0.382926 -0.263626 -0.227329 -0.224659 -0.247443 -0.242980 -0.243408 0.206355 0.219157 0.227863 0.218828 0.187998 0.296719 0.195507 0.205222 0.181892 0.215484 0.357961 0.227368 0.288095 0.278019 0.235471 0.224543 0.222563 0.224880 0.221694 0.227933 0.224770 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 O N C C C C C C C C C C C C C C C C C C -0.116097 -0.079277 0.015673 -0.008013 0.046520 -0.017517 0.042980 -0.015913 0.368298 0.396922 -0.170958 -0.116697 -0.095404 -0.147455 -0.039083 -0.004766 0.000221 -0.025749 -0.015047 -0.018638 0.00000 5.75050878e-01 -5.46841904e-01 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