Gaussian 09 GINC-KIMIK2066 CBGUSER 000137790 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.1778999999999 0 1 AuxInfo=1/0/N:11,10,8,6,4,2,3,5,17,15,16,7,13,14,9,12,1/E:(10,11)(13,14)/CRV:9.3,10.3,11.3,13.3,14.3,16.3/rA:44NCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s7;s8;s10;s1;s12;s12;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3583.inp" -scrdir="/scratch/" chk=000137790.chk nprocshared=4 mem=3GB #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 000137790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 9 12 36 3 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 32 33 11 34 35 37 38 39 13 14 15 40 16 41 17 42 17 43 44 1.4431 1.3862 1.0142 1.5307 1.5325 1.0967 1.0969 1.5325 1.0969 1.0969 1.5319 1.0976 1.0974 1.5327 1.0972 1.0968 1.53 1.0971 1.0969 1.5273 1.0975 1.0974 1.5292 1.0967 1.0967 1.0967 1.0967 1.5205 1.0962 1.0963 1.0947 1.0945 1.0947 1.3948 1.3949 1.3948 1.0859 1.395 1.0872 1.3947 1.0863 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 9 9 12 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 1 1 1 7 7 32 8 8 8 11 11 34 10 10 10 37 37 38 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 36 36 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 11 34 35 34 35 35 37 38 39 38 39 39 13 14 14 15 40 40 16 41 41 17 42 42 17 43 43 16 44 44 123.7316 118.6837 117.5846 113.2962 109.3395 109.1844 109.0138 109.0046 106.7963 113.2276 108.982 109.3688 109.1745 109.0832 106.8032 115.7794 108.4393 108.7332 108.5422 108.6229 106.3215 113.2327 108.9711 109.2427 109.0117 109.3559 106.8254 113.4724 108.6472 109.0695 109.2252 109.4568 106.7484 112.5327 109.3358 109.3377 109.3531 109.6268 106.4709 111.2101 109.4197 109.5956 109.8959 109.4706 107.1601 110.7208 110.166 110.1075 108.6863 108.7667 108.3363 111.4894 109.8823 109.8493 109.1908 109.0932 107.2342 110.9974 110.2575 110.9867 108.0808 108.3189 108.0944 120.0139 119.9868 119.9993 120.0022 122.4518 117.5459 119.992 120.7911 119.217 120.0048 120.0378 119.9574 119.9997 120.0105 119.9898 120.0019 120.0083 119.9897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 36 36 36 9 9 36 36 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 8 8 8 34 34 34 35 35 35 1 1 14 14 1 1 13 13 12 12 40 40 12 12 41 41 13 13 42 42 14 14 43 43 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 9 9 9 12 12 12 12 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 32 33 7 32 33 13 14 13 14 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 1 32 33 1 32 33 1 32 33 11 34 35 11 34 35 11 34 35 37 38 39 37 38 39 37 38 39 15 40 15 40 16 41 16 41 17 42 17 42 17 43 17 43 16 44 16 44 15 44 15 44 179.7877 59.5333 -59.8956 -0.3023 -120.5567 120.0144 0.0057 -179.9845 -179.9051 0.1046 179.509 -58.7827 57.6389 -58.6846 63.0237 179.4453 57.8265 179.5348 -64.0436 -179.0794 -56.851 58.3553 58.9323 -178.8394 -63.6331 -57.2962 64.9322 -179.8615 176.7369 55.2409 -61.1308 55.1366 -66.3594 177.2689 -61.2332 177.2707 60.899 177.6802 55.9842 -60.0206 55.5065 -66.1895 177.8057 -59.6961 178.6079 62.6031 -177.7502 -56.0277 60.1773 -56.2769 65.4456 -178.3494 60.1808 -178.0968 -61.8917 -176.3299 62.0775 -55.1533 -54.9571 -176.5497 66.2195 61.5858 -60.0067 -177.2376 179.7768 -59.0896 58.6637 58.0642 179.1977 -63.0489 -58.3144 62.8191 -179.4275 -178.6778 60.121 -57.6223 -57.3634 -178.5645 63.6922 60.0724 -61.1288 -178.872 60.3017 -179.9623 -60.2163 -178.0951 -58.3592 61.3868 -61.1939 58.542 178.288 -179.9666 0.0257 0.0236 -179.9841 179.9714 -0.0066 -0.0188 -179.9968 -0.0191 179.9864 179.9882 -0.0063 0.0095 -179.9947 179.9879 -0.0164 0.0098 179.9991 -179.9957 -0.0063 -0.005 -179.9944 179.9992 0.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 60469 LenC2= 8994 LenP2D= 28192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.09D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00333 0.00335 0.00339 0.00343 0.00363 0.00375 0.00403 0.00491 0.01114 0.01422 0.01872 0.02068 0.02155 0.02156 0.02156 0.02156 0.02157 0.02158 0.02158 0.02158 0.03438 0.03451 0.03452 0.03458 0.03469 0.03495 0.03546 0.03549 0.04432 0.04749 0.04801 0.04802 0.04806 0.04814 0.04823 0.04844 0.04879 0.05540 0.05586 0.05619 0.08297 0.08385 0.08403 0.08442 0.08445 0.08449 0.08455 0.08479 0.09154 0.12197 0.12238 0.12264 0.12279 0.12284 0.12292 0.12294 0.12311 0.12725 0.15244 0.15843 0.16000 0.16000 0.16000 0.16000 0.16001 0.16020 0.16119 0.21267 0.21764 0.21904 0.21906 0.21909 0.21920 0.21935 0.21945 0.21970 0.21996 0.22252 0.23185 0.23993 0.25795 0.29050 0.29176 0.29202 0.29245 0.29416 0.29498 0.29610 0.30416 0.31779 0.33610 0.33938 0.33956 0.33975 0.33989 0.33999 0.34019 0.34025 0.34028 0.34029 0.34037 0.34043 0.34049 0.34050 0.34053 0.34090 0.34107 0.34202 0.34279 0.34311 0.34650 0.35139 0.35215 0.35272 0.35346 0.35668 0.38611 0.42162 0.42544 0.45325 0.45532 0.46455 0.46729 0.47491 0.50154 RFO step: Lambda=-3.88043096D-08. 1 2 3 0.00152165 0.00000127 0.00000000 0.00000079 0.00000003 0.00000003 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 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.76715 2.63637 1.92624 2.92002 2.92034 2.09798 2.09799 2.92007 2.09790 2.09791 2.92031 2.09808 2.09813 2.91825 2.09704 2.09707 2.92055 2.09817 2.09819 2.91268 2.09714 2.09710 2.92134 2.09828 2.09825 2.10232 2.10245 2.91800 2.09628 2.09628 2.09102 2.08934 2.09104 2.69817 2.70070 2.66735 2.06842 2.65918 2.07510 2.67122 2.07252 2.67813 2.07218 2.06898 2.16937 2.05298 2.06083 1.97662 1.90774 1.90764 1.90681 1.90687 1.85416 1.97696 1.90642 1.90650 1.90756 1.90755 1.85488 1.97839 1.90698 1.90709 1.90675 1.90674 1.85376 1.97161 1.90652 1.90652 1.90946 1.90946 1.85673 1.97809 1.90741 1.90732 1.90655 1.90662 1.85372 1.96642 1.90795 1.90808 1.90624 1.90626 1.86621 1.97824 1.90817 1.90809 1.90587 1.90583 1.85350 1.93389 1.92614 1.92648 1.90714 1.90711 1.86157 1.97192 1.90490 1.90487 1.91213 1.91219 1.85409 1.93667 1.94722 1.93656 1.88151 1.87765 1.88146 2.12405 2.09295 2.06619 2.09798 2.09723 2.08797 2.10606 2.08342 2.09370 2.11539 2.07684 2.09095 2.10871 2.08102 2.09346 2.07204 2.10614 2.10501 3.13964 1.02483 -1.02855 -0.00442 -2.11923 2.11058 -0.00047 3.14114 -3.13959 0.00202 3.13998 -1.01266 1.00940 -1.01290 1.11765 3.13971 1.00967 3.14021 -1.12091 3.14041 -1.01189 1.00946 1.00958 3.14047 -1.12137 -1.01203 1.11885 3.14020 3.14140 1.01198 -1.01236 1.01149 -1.11793 3.14091 -1.01179 -3.14121 1.11763 -3.14074 1.01171 -1.00996 1.01144 -1.11930 -3.14097 -1.00959 -3.14033 1.12119 3.14129 -1.01906 1.01834 -1.01412 1.10871 -3.13708 1.01352 3.13636 -1.10943 -3.13992 1.01275 -1.00951 -1.00870 -3.13922 1.12171 1.01211 -1.11841 -3.14067 3.14131 -1.01589 1.01492 1.01750 -3.13971 -1.10890 -1.01789 1.10809 3.13890 -3.13959 1.01171 -1.00766 -1.00780 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-0.00137 -0.00135 -0.00139 -0.00095 -0.00110 -0.00086 -0.00092 -0.00107 -0.00083 -0.00085 -0.00100 -0.00075 -0.00171 -0.00172 -0.00176 -0.00171 -0.00172 -0.00176 -0.00174 -0.00175 -0.00179 -0.00090 -0.00096 -0.00096 -0.00088 -0.00095 -0.00095 -0.00094 -0.00100 -0.00100 -0.00002 -0.00007 -0.00002 -0.00007 -0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 0.00007 0.00005 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 2.76729 2.63632 1.92626 2.91998 2.92038 2.09796 2.09797 2.92010 2.09788 2.09786 2.92040 2.09810 2.09810 2.91835 2.09703 2.09703 2.92048 2.09818 2.09816 2.91265 2.09716 2.09708 2.92132 2.09824 2.09824 2.10224 2.10237 2.91799 2.09626 2.09625 2.09101 2.08935 2.09103 2.69816 2.70073 2.66743 2.06844 2.65921 2.07511 2.67123 2.07249 2.67817 2.07215 2.06901 2.16945 2.05284 2.06090 1.97672 1.90769 1.90772 1.90678 1.90676 1.85416 1.97694 1.90650 1.90653 1.90749 1.90754 1.85486 1.97844 1.90702 1.90705 1.90671 1.90674 1.85373 1.97169 1.90648 1.90651 1.90942 1.90948 1.85672 1.97820 1.90725 1.90726 1.90662 1.90667 1.85371 1.96652 1.90784 1.90807 1.90631 1.90633 1.86607 1.97823 1.90819 1.90813 1.90585 1.90580 1.85350 1.93388 1.92600 1.92639 1.90717 1.90715 1.86174 1.97196 1.90490 1.90493 1.91212 1.91209 1.85409 1.93670 1.94727 1.93662 1.88141 1.87765 1.88139 2.12402 2.09298 2.06618 2.09802 2.09741 2.08775 2.10608 2.08340 2.09371 2.11531 2.07691 2.09096 2.10866 2.08113 2.09340 2.07212 2.10614 2.10493 3.14018 1.02542 -1.02803 -0.00413 -2.11888 2.11085 -0.00077 3.14085 -3.13964 0.00198 3.14130 -1.01138 1.01071 -1.01158 1.11893 3.14102 1.01100 3.14150 -1.11959 3.14136 -1.01093 1.01040 1.01054 3.14144 -1.12042 -1.01099 1.11991 3.14123 3.14122 1.01183 -1.01247 1.01127 -1.11813 3.14076 -1.01194 -3.14133 1.11755 -3.14148 1.01091 -1.01062 1.01063 -1.12017 3.14148 -1.01035 -3.14114 1.12051 3.14140 -1.01887 1.01829 -1.01404 1.10888 -3.13715 1.01358 3.13650 -1.10953 -3.14126 1.01142 -1.01087 -1.01012 -3.14062 1.12027 1.01074 -1.11976 3.14113 3.14036 -1.01700 1.01406 1.01658 -3.14078 -1.10972 -1.01873 1.10710 3.13815 -3.14131 1.00998 -1.00942 -1.00951 -3.14140 1.12238 1.01019 -1.12171 -3.14111 1.04446 -3.14036 -1.04207 -3.11088 -1.01252 1.08577 -1.08341 1.01495 3.11325 -3.14152 0.00017 0.00005 -3.14144 3.14158 -0.00004 0.00001 3.14157 -0.00008 3.14154 3.14142 -0.00015 -0.00006 3.14154 3.14156 -0.00002 0.00003 -3.14154 -3.14158 0.00003 0.00004 -3.14157 -3.14156 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.006327 0.001522 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.476194e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 9 12 36 3 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 32 33 11 34 35 37 38 39 13 14 15 40 16 41 17 42 17 43 44 1.4643 1.3951 1.0193 1.5452 1.5454 1.1102 1.1102 1.5452 1.1102 1.1102 1.5454 1.1103 1.1103 1.5443 1.1097 1.1097 1.5455 1.1103 1.1103 1.5413 1.1098 1.1097 1.5459 1.1104 1.1103 1.1125 1.1126 1.5441 1.1093 1.1093 1.1065 1.1056 1.1065 1.4278 1.4291 1.4115 1.0946 1.4072 1.0981 1.4135 1.0967 1.4172 1.0966 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 9 9 12 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 1 1 1 7 7 32 8 8 8 11 11 34 10 10 10 37 37 38 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 36 36 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 11 34 35 34 35 35 37 38 39 38 39 39 13 14 14 15 40 40 16 41 41 17 42 42 17 43 43 16 44 44 124.2957 117.6271 118.0771 113.252 109.3053 109.2996 109.2522 109.2557 106.2356 113.2712 109.2301 109.2343 109.295 109.2944 106.277 113.3534 109.2616 109.2682 109.2488 109.248 106.2125 112.965 109.2355 109.2356 109.4042 109.4038 106.383 113.3363 109.2864 109.2816 109.2375 109.2415 106.2102 112.6675 109.3177 109.3251 109.2194 109.2204 106.9257 113.3447 109.3298 109.3254 109.1984 109.1961 106.1976 110.8037 110.3595 110.3792 109.2711 109.2692 106.66 112.9827 109.1429 109.1412 109.5571 109.5603 106.2313 110.9627 111.5673 110.9566 107.8023 107.5815 107.7996 121.6988 119.9175 118.3837 120.2056 120.1626 119.6317 120.6685 119.3711 119.9603 121.203 118.9941 119.8029 120.8199 119.2336 119.9465 118.7192 120.6729 120.6079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 36 36 36 9 9 36 36 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 8 8 8 34 34 34 35 35 35 1 1 14 14 1 1 13 13 12 12 40 40 12 12 41 41 13 13 42 42 14 14 43 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 9 9 9 12 12 12 12 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 32 33 7 32 33 13 14 13 14 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 1 32 33 1 32 33 1 32 33 11 34 35 11 34 35 11 34 35 37 38 39 37 38 39 37 38 39 15 40 15 40 16 41 16 41 17 42 17 42 17 43 17 43 16 44 16 44 15 44 15 179.8881 58.7185 -58.9314 -0.2532 -121.4228 120.9273 -0.0269 179.9741 -179.8851 0.116 179.9077 -58.0212 57.8343 -58.0346 64.0365 179.892 57.8497 179.9208 -64.2237 179.9322 -57.977 57.8377 57.8449 179.9357 -64.2496 -57.9853 64.1055 179.9202 179.9891 57.982 -58.0042 57.9542 -64.0529 179.961 -57.971 -179.9782 64.0357 -179.9509 57.9666 -57.8666 57.9512 -64.1313 180.0355 -57.8451 -179.9276 64.2392 179.9827 -58.3876 58.3465 -58.105 63.5247 -179.7412 58.0704 179.7001 -63.5657 -179.904 58.0264 -57.8405 -57.7942 -179.8638 64.2693 57.9894 -64.0802 180.0529 179.9837 -58.2064 58.1504 58.2983 -179.8919 -63.5351 -58.3208 63.4891 179.8459 -179.8854 57.9664 -57.7344 -57.7426 -179.8907 64.4085 57.9791 -64.1691 -179.8699 59.8947 -179.8743 -59.6509 -178.1896 -57.9587 62.2647 -62.0211 58.2099 178.4333 -179.9945 0.0137 0.0045 -179.9874 180.0 -0.0033 0.001 179.9977 -0.0059 179.9965 179.9859 -0.0116 -0.0051 179.9962 179.9982 -0.0005 0.0018 -179.9973 -180.0007 0.0002 0.0037 -179.9971 -179.9977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:11,10,8,6,4,2,3,5,17,15,16,7,13,14,9,12,1/E:(10,11)(13,14)/CRV:9.3,10.3,11.3,13.3,14.3,16.3/rA:44NCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s7;s8;s10;s1;s12;s12;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.332787 0.000000 5.003384 1.530663 0.000000 7.560795 1.532482 2.558675 0.000000 3.813068 2.557696 1.532517 3.929714 0.000000 8.907383 2.595641 3.952279 1.531934 5.152944 0.000000 2.444300 3.928108 2.559502 5.117723 1.532737 6.479955 0.000000 10.119699 3.953171 5.117226 2.560219 6.465251 1.529965 7.676299 0.000000 1.443083 5.100674 3.918594 6.438680 2.544782 7.695899 1.527261 8.990787 0.000000 11.418774 5.117856 6.435835 3.906376 7.673688 2.524346 8.983232 1.529242 10.217816 0.000000 12.639716 6.434204 7.636742 5.080276 8.968948 3.878087 10.195927 2.520759 11.502415 1.520533 0.000000 1.386208 7.579634 6.318371 8.869244 5.027774 10.171020 3.774033 11.429085 2.495143 12.691479 13.947600 0.000000 2.408631 7.861014 6.784951 9.267178 5.339986 10.443442 4.387421 11.799497 2.885281 12.958347 14.294573 1.394841 0.000000 2.408389 8.740098 7.390264 9.945176 6.218906 11.310247 4.835657 12.499627 3.757917 13.817937 15.018535 1.394941 2.416014 0.000000 3.682369 9.223713 8.175700 10.646071 6.719175 11.796231 5.778835 13.169910 4.280113 14.304640 15.657328 2.415958 1.394836 2.789762 0.000000 3.682297 9.983589 8.684702 11.241297 7.436910 12.570169 6.126184 13.800781 4.910903 15.087801 16.321044 2.416057 2.789675 1.394994 2.415856 0.000000 4.175945 10.198692 9.029675 11.557684 7.651284 12.791424 6.521851 14.108893 5.120031 15.312784 16.618359 2.789738 2.415837 2.416114 1.394665 1.394899 0.000000 6.486458 1.096703 2.158131 2.155545 2.789361 2.834623 4.199729 4.264184 5.199416 5.276392 6.650635 7.660802 7.828032 8.868155 9.155519 10.059354 10.187130 0.000000 6.536184 1.096887 2.156279 2.155562 2.780356 2.822289 4.226286 4.232754 5.235136 5.214372 6.595248 7.713896 7.874092 8.928755 9.204028 10.121107 10.243536 1.761010 0.000000 5.091000 2.153689 1.096902 2.785924 2.157789 4.230244 2.761504 5.235932 4.178197 6.628008 7.729418 6.431257 7.021533 7.401775 8.406400 8.726600 9.170175 2.497665 3.057982 0.000000 5.159642 2.158669 1.096921 2.783061 2.156630 4.221399 2.807467 5.206219 4.230801 6.576433 7.677374 6.500806 7.081758 7.478776 8.468265 8.803085 9.240243 3.062734 2.508038 1.761276 0.000000 7.642068 2.148788 2.763150 1.097600 4.192364 2.149641 5.223542 2.756848 6.611422 4.157323 5.165048 8.977310 9.465022 9.987703 10.850836 11.309758 11.700476 3.053209 2.499637 3.088054 2.535000 0.000000 7.615586 2.152432 2.779370 1.097385 4.210020 2.150527 5.217888 2.790519 6.596872 4.217480 5.220170 8.946876 9.439303 9.950263 10.821947 11.270488 11.665095 2.495107 3.055862 2.555785 3.099967 1.756692 0.000000 4.087420 2.757777 2.155377 4.197349 1.097177 5.254309 2.156092 6.643105 2.751165 7.757635 9.107200 5.169934 5.301383 6.423671 6.634441 7.561430 7.651763 2.537839 3.062578 2.519517 3.058215 4.707233 4.393619 0.000000 4.115292 2.807611 2.158602 4.227018 1.096818 5.294988 2.160247 6.657644 2.786934 7.761759 9.104148 5.205214 5.346916 6.453550 6.681051 7.595798 7.693407 3.150433 2.582320 3.061171 2.485378 4.384503 4.749058 1.761667 0.000000 9.046009 2.806828 4.227559 2.150599 5.257778 1.097057 6.658052 2.156316 7.776974 2.717541 4.146921 10.263559 10.443455 11.449979 11.770682 12.672293 12.818236 3.135700 2.588424 4.748960 4.408464 2.504135 3.051257 5.407936 5.169818 0.000000 9.055965 2.843700 4.263213 2.155958 5.307982 1.096943 6.683752 2.159198 7.801284 2.773927 4.172048 10.272239 10.461415 11.449095 11.786639 12.671499 12.825170 2.642114 3.169534 4.438338 4.772625 3.054279 2.486980 5.179576 5.522699 1.760793 0.000000 2.680081 4.186946 2.771104 5.208118 2.160498 6.622831 1.097503 7.724689 2.155915 9.088862 10.232179 4.012432 4.787800 4.906582 6.141781 6.234916 6.759905 4.358628 4.729441 2.519510 3.119481 5.378934 5.074755 2.516771 3.064551 6.971880 6.764950 0.000000 2.686173 4.241594 2.803244 5.265216 2.160421 6.683162 1.097367 7.772036 2.159312 9.123093 10.264824 4.016656 4.789629 4.911759 6.143105 6.238919 6.762334 4.754292 4.448430 3.096221 2.604600 5.138924 5.422326 3.061691 2.497865 6.812402 7.053559 1.758315 0.000000 10.204171 4.264699 5.272308 2.820815 6.677727 2.158524 7.786328 1.096674 9.145291 2.163964 2.745989 11.531945 11.974212 12.548284 13.351031 13.868320 14.238045 4.469884 4.783227 5.159722 5.427730 3.120862 2.604848 6.801976 7.037171 3.061121 2.485456 7.678873 7.925415 0.000000 10.140592 4.207493 5.190664 2.769953 6.595102 2.160754 7.709921 1.096651 9.077780 2.158522 2.760877 11.472805 11.916904 12.491573 13.297028 13.814510 14.185309 4.760126 4.399587 5.369049 5.045918 2.512618 3.090273 6.944813 6.728477 2.525946 3.064904 7.802200 7.649556 1.764940 0.000000 2.092028 5.233909 4.205653 6.630553 2.766534 7.798117 2.146784 9.138164 1.096745 10.292068 11.617192 2.810401 2.867944 4.116027 4.194445 5.129364 5.160939 5.402818 5.136195 4.710966 4.412630 6.742798 6.959211 3.069088 2.557189 7.724185 7.953759 3.054688 2.493341 9.418788 9.184382 0.000000 2.091270 5.185420 4.181286 6.580967 2.764379 7.741575 2.147789 9.093229 1.096702 10.256840 11.583549 2.811779 2.871823 4.116628 4.198705 5.131126 5.164164 5.050032 5.380236 4.347083 4.736079 6.926034 6.685279 2.516090 3.116525 7.862379 7.691554 2.492072 3.057727 9.205846 9.309325 1.778312 0.000000 11.508796 5.224997 6.593377 4.179083 7.734178 2.768019 9.095028 2.163428 10.265789 1.096190 2.146964 12.749193 12.948074 13.911822 14.274322 15.154034 15.321535 5.455287 5.088926 6.955914 6.671534 4.324695 4.732241 7.862442 7.666314 2.505123 3.135958 9.329168 9.192271 3.070544 2.498869 10.222773 10.342821 0.000000 11.551236 5.253627 6.645617 4.202767 7.787981 2.747634 9.146802 2.163057 10.309107 1.096255 2.145762 12.787218 12.981795 13.949894 14.304736 15.188810 15.352808 5.181731 5.402593 6.787121 6.956478 4.700013 4.426145 7.716497 7.919289 3.018979 2.543914 9.215852 9.412833 2.521569 3.066497 10.415407 10.231015 1.765074 0.000000 1.014206 6.429535 4.986395 7.510732 4.045050 8.937114 2.528311 10.043004 2.125104 11.412261 12.552348 2.062089 3.310424 2.571704 4.475139 3.960137 4.731680 6.677257 6.731557 4.940244 5.015887 7.506748 7.476147 4.459412 4.476239 9.151454 9.152993 2.503728 2.513728 10.063080 9.999068 2.847743 2.844427 11.557504 11.602627 0.000000 12.742845 6.660528 7.776808 5.251124 9.155503 4.192636 10.314477 2.782791 11.656541 2.168678 1.094666 14.066242 14.470041 15.095253 15.840155 16.413352 16.760537 6.809012 6.989398 7.714335 7.868528 5.408366 5.159786 9.251718 9.416198 4.703714 4.366960 10.233759 10.420014 2.555713 3.129826 11.871273 11.701893 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4.784444 2.577567 3.132667 5.456897 5.157526 2.532519 3.095701 7.039122 6.809008 0.000000 2.711868 4.248821 2.807032 5.276086 2.179574 6.684925 1.109737 7.819312 2.175633 9.201512 10.375571 4.051370 4.879460 4.965056 6.243184 6.308092 6.870615 4.785287 4.441633 3.132015 2.577471 5.156981 5.454413 3.095740 2.532899 6.810654 7.037921 1.783300 0.000000 10.274828 4.254974 5.282748 2.813052 6.690693 2.181167 7.819103 1.110363 9.192915 2.179829 2.801638 11.615445 12.114264 12.653763 13.514377 13.993466 14.408021 4.446715 4.789652 5.163839 5.460202 3.136851 2.583883 6.814884 7.042252 3.096242 2.535753 7.741404 7.942717 0.000000 10.273968 4.254439 5.282094 2.811522 6.689873 2.181098 7.818314 1.110348 9.191940 2.179789 2.803456 11.614150 12.112349 12.652710 13.512192 13.992072 14.406094 4.788020 4.447998 5.460200 5.162649 2.583142 3.133141 7.041747 6.813637 2.536899 3.096234 7.942651 7.740117 1.775840 0.000000 2.124944 5.266682 4.238273 6.673356 2.797271 7.810283 2.178345 9.190573 1.112500 10.373501 11.731255 2.850264 2.948123 4.189364 4.297058 5.220414 5.281462 5.449120 5.147862 4.775006 4.430311 6.795674 7.025965 3.124649 2.566924 7.732168 7.934228 3.093881 2.527597 9.451194 9.280911 0.000000 2.125244 5.266247 4.238153 6.673735 2.796824 7.809997 2.178371 9.190619 1.112568 10.373491 11.731040 2.851948 2.951503 4.190314 4.300385 5.221973 5.284003 5.149126 5.446143 4.430703 4.774829 7.025899 6.797608 2.566710 3.123521 7.933823 7.731246 2.527913 3.093914 9.282197 9.450297 1.784701 0.000000 11.638177 5.281813 6.688375 4.251329 7.824259 2.809837 9.200063 2.178322 10.372951 1.109302 2.182130 12.886735 13.135057 14.074717 14.487396 15.335394 15.543554 5.460946 5.164543 7.039105 6.810693 4.442662 4.785550 7.946965 7.745473 2.580235 3.134536 9.459497 9.290122 3.093600 2.532731 10.312390 10.464880 0.000000 11.637154 5.280244 6.687317 4.251094 7.822942 2.807994 9.199024 2.178300 10.371792 1.109302 2.182171 12.885970 13.134552 14.073941 14.487091 15.334814 15.543197 5.162083 5.459029 6.810715 7.037556 4.784943 4.444908 7.744499 7.944936 3.129116 2.579963 9.289816 9.458016 2.534379 3.093550 10.463591 10.311207 1.774547 0.000000 1.019322 6.474255 5.013377 7.559044 4.070561 8.977881 2.541949 10.123789 2.137175 11.516787 12.689198 2.079411 3.370597 2.609806 4.539371 4.010699 4.812295 6.755395 6.755859 5.001552 5.003311 7.551724 7.549906 4.502241 4.504002 9.184615 9.182429 2.520014 2.523140 10.118803 10.118810 2.878671 2.876523 11.675620 11.674130 0.000000 12.878816 6.723852 7.859809 5.317818 9.239854 4.283817 10.415559 2.843919 11.770951 2.198021 1.106520 14.214612 14.675344 15.264411 16.069799 16.602368 16.995855 6.844496 7.074776 7.779805 7.981436 5.498507 5.199860 9.328855 9.497807 4.814302 4.471518 10.357367 10.510066 2.615987 3.167428 11.973727 11.839463 3.108334 2.547436 12.726439 0.000000 13.713312 7.362342 8.670954 6.099308 9.942472 4.781666 11.242070 3.540226 12.509951 2.204976 1.105629 15.009557 15.346291 16.139564 16.719572 17.442099 17.730606 7.465491 7.466404 8.788086 8.787455 6.265717 6.265975 10.019958 10.019539 4.938393 4.939764 11.334323 11.333748 3.819137 3.819383 12.570274 12.570367 2.529952 2.531582 13.656486 1.787420 0.000000 12.877504 6.723329 7.858501 5.315835 9.239060 4.283632 10.414248 2.841929 11.769979 2.197953 1.106531 14.213175 14.673982 15.262794 16.068315 16.600664 16.994208 7.072637 6.847252 7.979307 7.778375 5.198865 5.493195 9.497003 9.328873 4.473961 4.814092 10.508362 10.355843 3.161452 2.615728 11.839182 11.972577 2.548896 3.108364 12.725324 1.785633 1.787399 0.000000 2.721503 7.331558 6.383532 8.803174 4.864911 9.858919 4.170733 11.296504 2.639079 12.409501 13.818123 2.192536 1.094562 3.452073 2.172127 3.920499 3.446284 7.258293 7.254384 6.743298 6.741450 9.064742 9.067341 4.751652 4.748980 9.803124 9.804276 4.699006 4.696771 11.504752 11.502637 2.421291 2.425562 12.363165 12.362670 3.732293 14.024381 14.613107 14.023211 0.000000 2.675456 8.867758 7.412321 9.952494 6.417545 11.376878 4.917613 12.510506 4.139615 13.913264 15.070196 2.188081 3.449881 1.098097 3.915663 2.174705 3.448684 9.112674 9.112232 7.359218 7.359791 9.912683 9.911645 6.750083 6.750514 11.570084 11.568501 4.837690 4.838330 12.479868 12.479306 4.639825 4.639818 14.068573 14.067615 2.399014 15.086268 16.046676 15.084610 4.363577 0.000000 4.628474 9.808769 8.860388 11.286671 7.347891 12.320950 6.561345 13.771397 5.021652 14.857760 16.282257 3.448699 2.166995 3.914277 1.096730 3.432741 2.177607 9.700001 9.695630 9.182051 9.179793 11.537669 11.540818 7.200232 7.197297 12.232540 12.234223 6.985725 6.983156 13.981581 13.979016 4.800645 4.804465 14.782560 14.782435 5.497906 16.495377 17.058128 16.493950 2.484294 5.012373 0.000000 4.608395 11.005898 9.631471 12.207064 8.458134 13.567420 7.064257 14.785868 5.951328 16.136041 17.359517 3.452110 3.922545 2.165580 3.432948 1.096552 2.182299 11.155860 11.154294 9.648206 9.647850 12.219000 12.219161 8.650578 8.650013 13.689723 13.689023 7.086135 7.085614 14.797542 14.796331 6.222156 6.223329 16.236088 16.235479 4.706992 17.409932 18.302421 17.408128 5.017042 2.491100 4.344755 0.000000 5.352074 11.425513 10.252580 12.802299 8.855429 14.001294 7.730244 15.364220 6.307521 16.579627 17.926830 3.957122 3.453426 3.448506 2.185369 2.187978 1.094856 11.427564 11.424328 10.428154 10.426606 12.940789 12.942765 8.856289 8.854351 14.001910 14.002633 7.958944 7.957127 15.482844 15.480736 6.307642 6.310294 16.577727 16.577493 5.890344 18.066292 18.782383 18.064582 4.348669 4.352768 2.517189 2.522066 0.000000 3.1004053 0.0723613 0.0710278 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= 201 202 203 204 204 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 12246 NPrTT= 60469 LenC2= 8935 LenP2D= 27943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.80D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 200 201 202 203 203 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -679.252398208986 -679.408016749217 -0.155618540231 -679.686528890520 -0.278512141304 -679.680369027891 0.006159862630 -679.694414441191 -0.014045413300 -679.694686422649 -0.000271981459 -679.694692026448 -0.000005603799 -679.695032758979 -0.000340732531 -679.695032616272 0.000000142707 -679.695032961669 -0.000000345397 -679.695032992107 -0.000000030438 -679.695033001336 -0.000000009229 -679.695033001811 -0.000000000475 -679.695033001847 -0.000000000036 -679.695033002 14 6.768757026450e+02 -3.699508682352e+03 1.281555640588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399654. IVT= 171854 IEndB= 171854 NGot= 402653184 MDV= 84948731 LenX= 84948731 LenY= 84898114 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.89917496e-01 -2.67121030e-01 1.02025999e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002944040 -0.009580728 -0.000015350 0.003507968 0.000327390 0.000384847 -0.000846996 0.002119135 -0.000285101 -0.000609899 -0.002887636 -0.000010863 -0.000359821 -0.002686296 -0.001087837 -0.007464703 -0.001672533 0.000927573 0.002663637 0.000889852 0.000153041 -0.004082453 0.008671614 0.000039102 0.005301380 -0.005212092 0.000485278 0.000555747 -0.005668554 -0.001024502 0.006329041 0.002159689 0.000308993 0.026051974 -0.005431816 0.000332433 -0.002394316 0.024273641 0.000230690 -0.014366947 -0.014837025 -0.000366656 -0.001009309 0.005061231 0.000024893 -0.001437540 -0.008376836 -0.000136199 -0.018197125 0.007828474 -0.000166991 -0.001046032 0.005847898 -0.006299305 -0.000266392 0.006101728 0.006086553 -0.000051258 -0.005768866 -0.006132233 0.000891829 -0.005630684 0.006118929 0.000459425 -0.005804917 0.006297289 -0.000152350 -0.006136816 -0.006178425 -0.000242393 0.005636801 -0.005804519 -0.000199704 0.005286788 0.006082229 0.000706471 0.006043168 0.006001874 0.000639195 0.005582510 -0.006192549 0.000258524 -0.004279882 -0.006732172 -0.000294169 -0.004485097 0.006628046 0.001139874 -0.005406688 -0.005969677 0.000188357 -0.005533213 0.005984456 -0.000256853 0.008058984 0.006343246 0.000243781 0.008141206 -0.006257478 -0.001872346 0.005324558 0.005679854 -0.001572111 0.005777777 -0.005403957 0.002368506 -0.003972462 0.000002081 0.001225833 -0.004690904 -0.005503671 0.007926222 0.002258893 0.000276077 0.001018113 -0.005114554 0.005236306 0.006745926 0.000696731 0.000104812 0.003340493 -0.006467768 -0.000016427 -0.000837234 0.006523133 0.000052842 -0.004667887 -0.004934445 -0.000119110 -0.006390417 0.001968609 -0.000078422 0.026051974 0.005769705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -679.703804797044 -679.703818533965 -0.000013736921 -679.703818511830 0.000000022135 -679.703818559317 -0.000000047486 -679.703818564198 -0.000000004881 -679.703818565136 -0.000000000938 -679.703818565174 -0.000000000038 -679.703818565160 0.000000000014 -679.703818565 8 6.758603772392e+02 -3.672542708233e+03 1.268679941790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399654. IVT= 171854 IEndB= 171854 NGot= 402653184 MDV= 84948731 LenX= 84948731 LenY= 84898114 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.15905 0.83127 0.80908 0.73575 0.94248 0.95747 1.23050 0.10459 0.16122 0.50141 1.17431 0.81421 0.72334 0.62012 0.85898 0.87757 0.91505 0.04986 0.14236 0.20885 1.17431 0.81421 0.72333 0.62067 0.85813 0.87803 0.91569 0.04701 0.14219 0.20592 1.17431 0.81421 0.72353 0.61895 0.85891 0.87766 0.91451 0.04910 0.14331 0.20703 1.17430 0.81423 0.72324 0.61974 0.85675 0.87828 0.91917 0.04456 0.13877 0.19776 1.17431 0.81422 0.72382 0.61814 0.85944 0.87742 0.91429 0.04653 0.14325 0.20176 1.17429 0.81419 0.72112 0.63994 0.85898 0.87912 0.92183 0.07343 0.16241 0.21263 1.17432 0.81423 0.72485 0.61198 0.85850 0.87678 0.91381 0.04040 0.13890 0.19955 1.17431 0.81426 0.73028 0.62690 0.81378 0.87146 0.94774 0.05175 0.11304 0.20581 1.17431 0.81428 0.72447 0.60718 0.85274 0.87945 0.91647 0.04644 0.14324 0.19818 1.17426 0.81436 0.72497 0.68421 0.88208 0.90066 0.91580 0.16560 0.20122 0.23309 1.17443 0.81414 0.77017 0.28815 0.84574 0.93777 0.78074 -0.08763 -0.17710 0.18992 1.17431 0.81418 0.74590 0.52417 0.92724 0.89787 0.81130 0.07025 0.11697 0.28749 1.17432 0.81417 0.74472 0.53211 0.90790 0.91120 0.81207 0.09038 0.16497 0.27822 1.17443 0.81412 0.75487 0.52906 0.91406 0.93537 0.74859 -0.02601 0.12643 0.25014 1.17443 0.81417 0.75723 0.50920 0.92196 0.92549 0.75097 0.04878 0.04408 0.24961 1.17437 0.81424 0.74920 0.52244 0.92639 0.90080 0.79020 0.14338 -0.00976 0.26662 0.51373 0.29246 0.51373 0.29248 0.51372 0.29307 0.51371 0.29309 0.51377 0.29387 0.51375 0.29396 0.51340 0.29129 0.51339 0.29133 0.51364 0.29643 0.51364 0.29641 0.51284 0.27887 0.51283 0.27860 0.51353 0.29865 0.51354 0.29860 0.51376 0.27581 0.51374 0.27585 0.51417 0.29085 0.51417 0.29087 0.49988 0.20661 0.51095 0.27936 0.51140 0.27313 0.51094 0.27939 0.51852 0.24384 0.51607 0.27362 0.51709 0.26768 0.51695 0.26622 0.51635 0.26148 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.432797 -0.384645 -0.379482 -0.381515 -0.366778 -0.373182 -0.457932 -0.353340 -0.349338 -0.356755 -0.696265 0.463666 -0.369673 -0.430059 -0.221053 -0.195920 -0.277886 0.193807 0.193786 0.193208 0.193203 0.192362 0.192289 0.195308 0.195281 0.189932 0.189954 0.208283 0.208568 0.187815 0.187859 0.210437 0.210410 0.194981 0.194958 0.293509 0.209697 0.215469 0.209667 0.237636 0.210303 0.215226 0.216833 0.222171 0.00000 1.06918719e+00 -2.76491802e-01 -3.79741047e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7176 -0.7028 -0.0097 2.8070 -122.4528 -101.3753 -110.8642 3.0241 0.0369 0.0708 -10.8887 10.1888 0.6999 3.0241 0.0369 0.0708 -61.8419 -4.3410 -0.9797 -63.6522 -4.9709 -0.3267 3.8234 -0.6604 -0.2989 -0.4089 -19870.9781 -530.6096 -186.0864 131.2316 2.2673 21.8861 -0.7830 2.6480 -1.1945 -3227.1676 -3462.2913 -126.0805 1.7336 0.6650 3.6394 0 -679.7038186 3.08E-9 1.548E-5 -8.095468,7.5751042,0.5203638,2.248327,0.0274005,0.0526312 C01 [X(C16H27N1)] 1.0691872 -0.2764918 -0.0037974 @ -0.000030864 -0.000000211 0.000006317 -0.000022887 -0.000002550 0.000001283 0.000024718 -0.000001665 0.000000479 -0.000011781 0.000016199 -0.000003663 0.000011537 0.000007566 -0.000002432 0.000044223 -0.000001248 -0.000001789 -0.000038106 0.000014991 0.000006788 -0.000012088 -0.000009116 -0.000003715 0.000036182 0.000048211 -0.000012527 -0.000014866 0.000013635 -0.000003966 -0.000012849 -0.000001089 0.000006933 -0.000028724 -0.000000759 -0.000005817 0.000056404 -0.000065671 -0.000001740 0.000031966 0.000006781 -0.000002292 -0.000027687 0.000055163 -0.000001150 -0.000028396 -0.000031289 0.000001725 0.000024040 -0.000001958 0.000000232 -0.000005692 -0.000003471 0.000003146 0.000012262 -0.000001111 -0.000004098 -0.000005603 -0.000004043 0.000007864 -0.000003651 0.000010735 -0.000004822 0.000005052 -0.000010110 0.000001390 -0.000002524 0.000006681 0.000000937 0.000000263 -0.000000776 0.000000220 0.000001974 -0.000006954 -0.000006837 -0.000013947 0.000001801 0.000002361 -0.000000990 -0.000003982 0.000004049 0.000007941 -0.000014776 0.000002106 0.000005754 -0.000002545 -0.000004813 -0.000001669 0.000011955 0.000007400 0.000008747 0.000004854 -0.000002513 -0.000005901 -0.000027394 -0.000002313 -0.000004221 -0.000018640 0.000010669 -0.000004573 -0.000004084 -0.000003577 0.000012833 -0.000006710 0.000000790 0.000008345 -0.000003961 0.000006104 0.000004414 0.000000689 0.000001929 0.000010000 0.000000651 -0.000007247 0.000008433 0.000009211 0.000001952 -0.000017976 0.000021721 0.000000751 -0.000003188 -0.000004878 0.000002127 -0.000004900 -0.000010826 -0.000002345 0.000000109 0.000011018 0.000001436 -0.000012113 -0.000002042 -0.000001333 206.1778999999999 AuxInfo=1/0/N:11,10,8,6,4,2,3,5,17,15,16,7,13,14,9,12,1/E:(10,11)(13,14)/CRV:9.3,10.3,11.3,13.3,14.3,16.3/rA:44NCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s7;s8;s10;s1;s12;s12;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000137790 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:11,10,8,6,4,2,3,5,17,15,16,7,13,14,9,12,1/E:(10,11)(13,14)/CRV:9.3,10.3,11.3,13.3,14.3,16.3/rA:44NCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s7;s8;s10;s1;s12;s12;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22589.inp" -scrdir="/scratch/" chk=000137790-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000137790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000016 0.011153 0.003419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.736049e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.2985682437 224 516 224 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:11,10,8,6,4,2,3,5,17,15,16,7,13,14,9,12,1/E:(10,11)(13,14)/CRV:9.3,10.3,11.3,13.3,14.3,16.3/rA:44NCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s7;s8;s10;s1;s12;s12;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.397897 0.000000 5.050256 1.545209 0.000000 7.631195 1.545376 2.580940 0.000000 3.855215 2.581104 1.545232 3.963787 0.000000 8.963772 2.582571 3.964662 1.545362 5.163675 0.000000 2.474492 3.959968 2.575774 5.156709 1.544273 6.505104 0.000000 10.213605 3.965742 5.163351 2.582412 6.510105 1.545489 7.739116 0.000000 1.464313 5.149188 3.950726 6.495247 2.568084 7.731758 1.541326 9.062106 0.000000 11.537496 5.165565 6.511040 3.966124 7.746668 2.582993 9.071813 1.545908 10.314750 0.000000 12.790075 6.506883 7.739828 5.158894 9.071612 3.961451 10.315584 2.576487 11.630458 1.544136 0.000000 1.395105 7.659376 6.377740 8.953538 5.082860 10.239570 3.814908 11.533215 2.528379 12.821132 14.108204 0.000000 2.465424 8.001911 6.905166 9.415202 5.452235 10.568580 4.484083 11.957340 2.970445 13.141927 14.508757 1.427811 0.000000 2.444917 8.840978 7.468907 10.046507 6.298696 11.401870 4.899368 12.626850 3.820631 13.971134 15.201748 1.429147 2.453804 0.000000 3.746405 9.390114 8.315159 10.817086 6.853305 11.947706 5.889383 13.351045 4.381575 14.514599 15.895793 2.461471 1.411499 2.817571 0.000000 3.733006 10.107061 8.783171 11.364100 7.537403 12.682656 6.207458 13.946511 4.992139 15.261012 16.522994 2.464587 2.826024 1.407179 2.435534 0.000000 4.257231 10.369397 9.173543 11.730306 7.793456 12.948978 6.642048 14.297489 5.235758 15.529986 16.864014 2.862267 2.461259 2.456038 1.413550 1.417207 0.000000 6.581644 1.110204 2.180484 2.179943 2.811098 2.810569 4.250150 4.252832 5.269215 5.283206 6.686058 7.772985 7.995669 9.007585 9.353156 10.223123 10.394418 0.000000 6.580474 1.110209 2.180415 2.179992 2.809563 2.811724 4.249217 4.254127 5.267527 5.284044 6.687814 7.771009 7.992389 9.006206 9.349523 10.221163 10.391438 1.776045 0.000000 5.171050 2.179477 1.110160 2.809520 2.180340 4.251444 2.803888 5.280471 4.239797 6.689191 7.817201 6.523581 7.171726 7.512908 8.573363 8.856219 9.343462 2.534503 3.095428 0.000000 5.171173 2.179537 1.110167 2.808125 2.180338 4.251252 2.804014 5.279958 4.239697 6.688618 7.817115 6.523009 7.170226 7.512743 8.571585 8.855589 9.342103 3.095520 2.535762 1.776457 0.000000 7.710879 2.180105 2.809752 1.110257 4.251155 2.179927 5.273820 2.811114 6.674000 4.253332 5.276333 9.056556 9.610039 10.078201 11.014094 11.419104 11.861350 3.095488 2.534906 3.134037 2.579513 0.000000 7.710731 2.180210 2.808775 1.110284 4.251511 2.179936 5.273446 2.810280 6.674460 4.253772 5.275277 9.057206 9.612024 10.078193 11.016464 11.419705 11.863045 2.535944 3.095607 2.579961 3.130083 1.775877 0.000000 4.150763 2.809397 2.179232 4.251684 1.109707 5.281856 2.180574 6.689467 2.798226 7.826346 9.201781 5.250389 5.440999 6.528555 6.800670 7.690474 7.824862 2.582418 3.132523 2.534307 3.095012 4.785566 4.444667 0.000000 4.150751 2.809579 2.179245 4.250852 1.109722 5.281841 2.180581 6.689173 2.797954 7.825997 9.201828 5.249533 5.438928 6.528195 6.798340 7.689593 7.823118 3.135184 2.580939 3.095026 2.534196 4.442175 4.785151 1.776970 0.000000 9.096558 2.812096 4.253952 2.180451 5.282965 1.110307 6.686619 2.179928 7.812576 2.810266 4.250239 10.324921 10.562896 11.532082 11.917357 12.775399 12.968219 3.134573 2.584311 4.787229 4.445789 2.535388 3.095779 5.461818 5.165247 0.000000 9.095566 2.811243 4.252656 2.180396 5.282258 1.110316 6.685521 2.179988 7.811965 2.811861 4.250128 10.324535 10.563558 11.531232 11.918367 12.775020 12.968698 2.582122 3.135072 4.443850 4.785911 3.095729 2.536056 5.164539 5.461894 1.775917 0.000000 2.711685 4.248806 2.807248 5.276995 2.179494 6.685094 1.109758 7.819801 2.175636 9.201991 10.375766 4.052205 4.881366 4.965360 6.245317 6.308942 6.872273 4.441546 4.784444 2.577566 3.132667 5.456897 5.157526 2.532519 3.095701 7.039122 6.809008 0.000000 2.711868 4.248822 2.807031 5.276087 2.179574 6.684925 1.109737 7.819312 2.175633 9.201512 10.375571 4.051370 4.879460 4.965056 6.243184 6.308092 6.870615 4.785286 4.441634 3.132015 2.577471 5.156981 5.454413 3.095741 2.532900 6.810654 7.037921 1.783300 0.000000 10.274828 4.254974 5.282747 2.813051 6.690692 2.181167 7.819102 1.110363 9.192914 2.179830 2.801639 11.615444 12.114264 12.653762 13.514376 13.993465 14.408021 4.446715 4.789651 5.163839 5.460201 3.136851 2.583883 6.814884 7.042252 3.096242 2.535754 7.741403 7.942717 0.000000 10.273968 4.254438 5.282094 2.811521 6.689872 2.181097 7.818313 1.110347 9.191939 2.179789 2.803456 11.614150 12.112349 12.652710 13.512191 13.992071 14.406094 4.788020 4.447998 5.460200 5.162648 2.583142 3.133141 7.041748 6.813637 2.536899 3.096234 7.942650 7.740116 1.775839 0.000000 2.124944 5.266683 4.238273 6.673357 2.797271 7.810284 2.178345 9.190574 1.112500 10.373502 11.731255 2.850264 2.948123 4.189363 4.297057 5.220413 5.281462 5.449120 5.147862 4.775006 4.430312 6.795674 7.025965 3.124649 2.566924 7.732168 7.934228 3.093882 2.527598 9.451194 9.280911 0.000000 2.125244 5.266248 4.238153 6.673736 2.796824 7.809997 2.178372 9.190618 1.112568 10.373491 11.731040 2.851948 2.951503 4.190314 4.300385 5.221972 5.284004 5.149126 5.446144 4.430703 4.774829 7.025900 6.797608 2.566710 3.123521 7.933824 7.731246 2.527913 3.093914 9.282197 9.450296 1.784702 0.000000 11.638177 5.281813 6.688375 4.251329 7.824259 2.809837 9.200063 2.178323 10.372951 1.109303 2.182130 12.886736 13.135057 14.074718 14.487396 15.335394 15.543555 5.460946 5.164543 7.039105 6.810693 4.442663 4.785550 7.946965 7.745474 2.580234 3.134537 9.459496 9.290122 3.093601 2.532731 10.312390 10.464880 0.000000 11.637154 5.280244 6.687317 4.251094 7.822942 2.807994 9.199024 2.178300 10.371792 1.109302 2.182171 12.885970 13.134551 14.073941 14.487091 15.334813 15.543198 5.162083 5.459029 6.810715 7.037556 4.784944 4.444909 7.744500 7.944936 3.129116 2.579963 9.289816 9.458017 2.534380 3.093550 10.463592 10.311207 1.774548 0.000000 1.019322 6.474255 5.013377 7.559045 4.070561 8.977881 2.541949 10.123789 2.137175 11.516787 12.689197 2.079410 3.370597 2.609806 4.539370 4.010699 4.812295 6.755394 6.755859 5.001551 5.003311 7.551724 7.549906 4.502240 4.504001 9.184615 9.182429 2.520014 2.523140 10.118803 10.118810 2.878671 2.876522 11.675620 11.674130 0.000000 12.878815 6.723851 7.859809 5.317818 9.239854 4.283817 10.415558 2.843919 11.770950 2.198021 1.106520 14.214612 14.675343 15.264411 16.069799 16.602367 16.995855 6.844496 7.074775 7.779805 7.981436 5.498507 5.199860 9.328855 9.497807 4.814302 4.471518 10.357366 10.510065 2.615988 3.167428 11.973727 11.839463 3.108335 2.547435 12.726439 0.000000 13.713312 7.362342 8.670954 6.099308 9.942472 4.781666 11.242070 3.540226 12.509951 2.204976 1.105629 15.009558 15.346291 16.139564 16.719572 17.442099 17.730607 7.465491 7.466404 8.788087 8.787455 6.265717 6.265975 10.019958 10.019540 4.938393 4.939765 11.334323 11.333748 3.819138 3.819383 12.570274 12.570367 2.529952 2.531582 13.656486 1.787420 0.000000 12.877504 6.723329 7.858500 5.315834 9.239060 4.283632 10.414247 2.841929 11.769978 2.197953 1.106532 14.213175 14.673981 15.262794 16.068315 16.600663 16.994208 7.072637 6.847251 7.979307 7.778375 5.198865 5.493195 9.497003 9.328873 4.473961 4.814093 10.508361 10.355843 3.161452 2.615727 11.839182 11.972576 2.548897 3.108364 12.725324 1.785634 1.787400 0.000000 2.721503 7.331558 6.383532 8.803175 4.864910 9.858919 4.170733 11.296503 2.639079 12.409500 13.818122 2.192537 1.094563 3.452073 2.172127 3.920499 3.446285 7.258292 7.254385 6.743297 6.741450 9.064742 9.067341 4.751652 4.748979 9.803124 9.804275 4.699007 4.696771 11.504752 11.502636 2.421290 2.425563 12.363164 12.362670 3.732293 14.024380 14.613107 14.023210 0.000000 2.675455 8.867758 7.412321 9.952494 6.417545 11.376878 4.917613 12.510505 4.139615 13.913263 15.070196 2.188080 3.449880 1.098097 3.915662 2.174705 3.448684 9.112673 9.112232 7.359218 7.359791 9.912683 9.911645 6.750082 6.750513 11.570084 11.568501 4.837690 4.838330 12.479867 12.479306 4.639825 4.639817 14.068573 14.067615 2.399014 15.086267 16.046676 15.084610 4.363577 0.000000 4.628474 9.808769 8.860387 11.286672 7.347891 12.320950 6.561346 13.771397 5.021652 14.857761 16.282257 3.448699 2.166995 3.914277 1.096730 3.432741 2.177608 9.700000 9.695631 9.182050 9.179794 11.537669 11.540818 7.200231 7.197297 12.232541 12.234223 6.985726 6.983157 13.981581 13.979016 4.800645 4.804465 14.782560 14.782435 5.497905 16.495377 17.058128 16.493950 2.484295 5.012373 0.000000 4.608395 11.005898 9.631471 12.207065 8.458134 13.567420 7.064257 14.785868 5.951328 16.136041 17.359517 3.452110 3.922545 2.165580 3.432949 1.096553 2.182299 11.155859 11.154294 9.648205 9.647850 12.219000 12.219160 8.650578 8.650013 13.689724 13.689023 7.086136 7.085613 14.797542 14.796331 6.222156 6.223328 16.236089 16.235479 4.706992 17.409931 18.302421 17.408128 5.017042 2.491100 4.344755 0.000000 5.352074 11.425513 10.252580 12.802299 8.855429 14.001294 7.730244 15.364219 6.307521 16.579627 17.926829 3.957121 3.453425 3.448505 2.185369 2.187978 1.094855 11.427563 11.424328 10.428154 10.426606 12.940789 12.942765 8.856288 8.854351 14.001910 14.002633 7.958944 7.957127 15.482844 15.480736 6.307641 6.310294 16.577727 16.577493 5.890343 18.066291 18.782382 18.064581 4.348669 4.352768 2.517189 2.522066 0.000000 C16H27N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:11,10,8,6,4,2,3,5,17,15,16,7,13,14,9,12,1/E:(10,11)(13,14)/CRV:9.3,10.3,11.3,13.3,14.3,16.3/rA:44NCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s7;s8;s10;s1;s12;s12;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.1004056 0.0723613 0.0710278 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= 12246 NPrTT= 60469 LenC2= 8935 LenP2D= 27943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.80D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 200 201 202 203 203 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -679.291360287416 -679.430614032664 -0.139253745248 -679.689457528441 -0.258843495777 -679.682765621581 0.006691906860 -679.703145939701 -0.020380318120 -679.703442663448 -0.000296723747 -679.703451653126 -0.000008989678 -679.703455304483 -0.000003651357 -679.703818970007 -0.000363665524 -679.703819036851 -0.000000066844 -679.703819141401 -0.000000104550 -679.703819165348 -0.000000023948 -679.703819170141 -0.000000004793 -679.703819170178 -0.000000000037 -679.703819170233 -0.000000000055 -679.703819170229 0.000000000004 -679.703819170 16 6.758603713289e+02 -3.672542693554e+03 1.268679934811e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400034. IVT= 172234 IEndB= 172234 NGot= 402653184 MDV= 84948351 LenX= 84948351 LenY= 84897734 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323240676. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.36D+02 1.22D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.20D+02 2.72D+00. 132 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.73D-01 7.76D-02. 131 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 8.52D-05 9.23D-04. 55 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.39D-08 1.42D-05. 5 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 8.56D-13 9.31D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 3.78D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.16D-14 Solved reduced A of dimension 589 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.934 4.576 166.897 -0.061 -0.008 116.913 368.143 11.662 316.591 -0.143 -0.056 199.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2185.800S 2017-07-11T20:56:19.000+02:00 -14.00217 -9.93568 -9.92924 -9.90179 -9.89595 -9.89173 -9.89143 -9.89104 -9.88846 -9.88802 -9.88675 -9.88673 -9.88541 -9.88540 -9.88454 -9.88108 -9.87831 -0.84679 -0.75168 -0.73349 -0.71867 -0.69583 -0.66851 -0.65925 -0.64274 -0.61553 -0.58198 -0.55265 -0.53545 -0.52139 -0.51798 -0.51191 -0.50809 -0.46686 -0.43624 -0.43292 -0.42199 -0.41626 -0.40287 -0.38268 -0.37786 -0.37637 -0.37293 -0.36483 -0.35903 -0.35046 -0.35005 -0.34272 -0.32615 -0.31997 -0.31100 -0.30723 -0.29974 -0.29654 -0.29597 -0.28621 -0.28462 -0.28334 -0.27726 -0.27539 -0.27128 -0.25737 -0.24694 -0.20982 -0.15632 -0.02167 -0.00387 0.06250 0.08091 0.08161 0.08715 0.09129 0.10167 0.10733 0.11102 0.11984 0.12379 0.13047 0.13393 0.13586 0.14417 0.14945 0.15072 0.15221 0.15320 0.16097 0.16633 0.16777 0.17589 0.17845 0.17953 0.18442 0.18654 0.19325 0.19463 0.19684 0.20316 0.21684 0.21736 0.22032 0.22626 0.23248 0.23495 0.24061 0.24394 0.25058 0.26257 0.26908 0.27455 0.27932 0.27988 0.28670 0.29740 0.30393 0.30568 0.30800 0.31101 0.31485 0.32054 0.32314 0.33753 0.33870 0.34166 0.34693 0.36296 0.37089 0.37286 0.37509 0.38073 0.38746 0.38986 0.40883 0.41314 0.41369 0.42244 0.42465 0.43559 0.43909 0.44687 0.45634 0.45756 0.47629 0.48013 0.48772 0.49594 0.50163 0.50566 0.51613 0.52481 0.53622 0.54241 0.54784 0.57944 0.60532 0.62428 0.63983 0.64215 0.64466 0.66755 0.70882 0.72606 0.74913 0.83238 0.85003 0.85769 0.89454 0.89750 0.92380 0.93098 0.93879 0.94980 0.96020 0.96865 0.97952 0.98495 0.98591 1.00459 1.01540 1.01779 1.01947 1.02936 1.03650 1.07706 1.08487 1.09258 1.11701 1.11823 1.11949 1.12567 1.13885 1.15734 1.16699 1.17045 1.17359 1.17748 1.19022 1.19559 1.22505 1.28912 1.28983 1.30824 1.31534 1.38132 1.45371 1.49847 1.52634 1.57127 22.30324 22.48634 22.53441 22.56360 22.56941 22.57212 22.59729 22.62384 22.64665 22.65113 22.66599 22.67945 22.68580 22.69164 22.69363 22.78684 31.55275 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.432798 -0.384646 -0.379482 -0.381515 -0.366778 -0.373181 -0.457933 -0.353340 -0.349337 -0.356755 -0.696265 0.463667 -0.369674 -0.430059 -0.221053 -0.195920 -0.277887 0.193807 0.193787 0.193209 0.193203 0.192362 0.192289 0.195308 0.195281 0.189932 0.189953 0.208283 0.208568 0.187816 0.187859 0.210437 0.210411 0.194981 0.194958 0.293509 0.209697 0.215469 0.209667 0.237637 0.210303 0.215226 0.216833 0.222172 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 N C C C C C C C C C C C C C C C C -0.139289 0.002948 0.006930 0.003136 0.023811 0.006704 -0.041082 0.022334 0.071511 0.033183 -0.061432 0.463667 -0.132038 -0.219755 -0.005826 0.020914 -0.055715 0.00000 -1.06939037e+00 -2.75727510e-01 1.89691680e-03 2.66934003e+02 4.57615953e+00 1.66897070e+02 -6.11548891e-02 -8.00527200e-03 1.16912921e+02 -0.0014 0.0012 0.0017 1.7008 6.2209 18.7026 23.7939 24.2045 41.4974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6061 24.1973 41.4849 47.7074 67.7118 74.8778 77.4819 108.0753 117.4089 131.3178 136.2450 148.8526 152.9061 159.2777 218.9740 224.2406 225.6160 291.3471 303.0899 323.9897 397.4809 410.7053 439.6423 480.5582 506.2846 508.6152 595.2574 615.0107 690.7865 722.8037 725.6308 735.5758 752.9310 758.4712 796.7828 814.3144 825.3064 851.2055 867.4720 887.3372 914.3251 953.0450 971.5513 975.9060 976.0929 983.2479 1001.5955 1020.9045 1025.9562 1026.0700 1053.8852 1065.5333 1078.1475 1080.4576 1082.0422 1083.5465 1114.5614 1134.0156 1158.2774 1168.1452 1185.9243 1186.8098 1210.4736 1214.9302 1242.8004 1245.6703 1269.6176 1271.0009 1280.6308 1288.9475 1290.1735 1290.8855 1299.8949 1300.6758 1313.6449 1328.3199 1337.1409 1351.9939 1355.8433 1358.7318 1367.8772 1387.0563 1387.6837 1432.1553 1461.7880 1461.8578 1465.1003 1466.7597 1470.6638 1475.6737 1475.7170 1480.7584 1481.5358 1486.6689 1490.0388 1501.8921 1512.3067 1588.1900 1627.6297 2920.6946 2950.6330 2950.9775 2952.8723 2955.5198 2955.5876 2958.3082 2962.3125 2968.3163 2969.9965 2971.6640 2983.9933 2988.5119 2995.2646 3004.0574 3014.3672 3026.2334 3037.3323 3045.4887 3068.1338 3070.8225 3105.4954 3121.2432 3133.6509 3150.4708 3164.9285 3569.8677 4.2464 4.1812 3.8514 1.8264 3.9761 3.1123 1.6421 1.7814 2.5683 4.0133 1.9129 4.5876 2.1936 2.0496 3.5140 1.1395 3.7311 3.7129 1.1327 3.6546 3.1311 2.9350 3.7497 3.0011 2.6716 3.4013 5.3795 6.4110 1.8318 1.0591 1.0709 1.0934 1.7306 1.1556 1.1771 1.2522 5.0456 1.2156 1.5173 1.8968 1.2124 1.3567 1.2863 5.8368 1.1741 5.0966 4.2430 2.5873 1.0848 2.9873 3.2085 2.9180 2.0599 2.0539 1.9438 2.3629 2.4250 3.5317 1.5305 1.0484 1.7412 1.1092 1.2973 1.4512 1.3069 1.3110 1.3590 1.2154 1.0241 1.1088 1.4465 1.0867 1.1061 1.1080 1.3902 1.4867 1.5059 1.5435 1.6866 1.6404 1.7704 3.0666 1.2182 2.4354 1.0722 1.0735 1.0653 1.0771 1.0791 1.0426 1.0824 1.5694 1.2113 1.0947 1.0967 1.2675 2.0154 5.0822 6.2871 1.0567 1.0586 1.0587 1.0591 1.1029 1.0592 1.0590 1.0590 1.0586 1.0583 1.0367 1.0963 1.0977 1.0998 1.1021 1.1041 1.1050 1.1050 1.1047 1.1007 1.0993 1.0869 1.0858 1.0930 1.0934 1.1006 1.0769 0.0009 0.0014 0.0039 0.0024 0.0107 0.0103 0.0058 0.0123 0.0209 0.0408 0.0209 0.0599 0.0302 0.0306 0.0993 0.0338 0.1119 0.1857 0.0613 0.2260 0.2915 0.2917 0.4270 0.4083 0.4035 0.5184 1.1231 1.4287 0.5150 0.3260 0.3322 0.3486 0.5780 0.3917 0.4403 0.4892 2.0248 0.5189 0.6727 0.8799 0.5972 0.7261 0.7154 3.2752 0.6591 2.9031 2.5079 1.5888 0.6728 1.8531 2.0996 1.9519 1.4108 1.4127 1.3409 1.6345 1.7749 2.6759 1.2098 0.8429 1.4428 0.9205 1.1199 1.2621 1.1893 1.1986 1.2907 1.1568 0.9896 1.0853 1.4186 1.0670 1.1012 1.1044 1.4134 1.5456 1.5864 1.6623 1.8268 1.7843 1.9517 3.4762 1.3822 2.9431 1.3498 1.3516 1.3472 1.3653 1.3751 1.3376 1.3889 2.0275 1.5665 1.4256 1.4346 1.6845 2.7158 7.5529 9.8132 5.3112 5.4303 5.4320 5.4412 5.6762 5.4516 5.4605 5.4752 5.4953 5.5001 5.3939 5.7515 5.7764 5.8134 5.8601 5.9106 5.9622 6.0062 6.0370 6.1048 6.1075 6.1760 6.2323 6.3237 6.3943 6.4957 8.0861 0.0984 0.1358 0.0226 0.3959 0.1910 0.8737 0.7881 4.7985 0.0406 0.0515 4.7214 0.0218 0.0001 1.8196 0.0289 0.0029 0.1611 0.2145 83.5745 1.3517 0.1586 0.0829 1.0894 0.3482 14.4909 1.3904 0.9300 0.3515 42.1695 16.9942 0.1230 6.5981 77.0661 7.6766 0.3524 0.4671 8.1573 0.0384 10.3800 5.2673 0.0867 0.0567 0.3867 5.6871 0.6956 0.0494 0.1104 3.1278 0.0616 3.7486 3.8465 3.1379 5.0883 1.1594 2.5575 1.4238 4.9599 17.2227 0.0542 1.4592 0.1096 11.2891 18.8041 0.0120 1.2292 0.0704 4.7132 0.3790 0.0583 0.3932 12.6732 0.1678 0.0838 0.1776 4.4481 33.8655 11.1920 5.2942 0.1641 0.4507 1.9069 56.7557 10.3553 18.4911 0.0091 0.0464 0.0196 0.2548 3.8921 12.4112 0.3092 0.2173 10.0110 1.3390 31.4076 145.4907 112.8289 11.2295 237.6887 52.7719 0.0464 0.2132 0.2665 29.5196 0.1038 5.2885 8.7751 2.0460 286.4276 36.6637 0.0245 0.0775 0.5940 1.6821 0.9404 7.7282 8.2250 263.3919 101.2489 55.1098 16.7156 4.2708 33.4924 45.2018 14.7328 29.2118 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 0.13 0.00 0.00 0.16 0.00 0.00 0.07 0.00 0.00 0.18 0.00 0.00 0.02 0.00 0.00 0.16 0.00 0.00 -0.07 0.00 0.00 0.15 0.00 0.00 -0.13 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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