Gaussian 09 GINC-KIMIK2021 CBGUSER 000093752 EM64L-G09RevD.01 30-Jun-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 208.17059999999992 0 1 AuxInfo=1/0/N:16,17,13,15,9,14,7,5,3,2,4,12,6,10,8,11,1/CRV:16.3,17.1/rA:49O1CCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;;s1s8s10;s10;s9;s12;s14;s13;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23656.inp" -scrdir="/scratch/" chk=000093752.chk nprocshared=4 mem=7GB #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 000093752 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 16 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 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 9 10 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 3 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 11 30 31 13 32 33 11 12 34 35 14 36 37 16 38 39 15 40 41 17 42 43 44 45 46 47 48 49 1.2299 1.5306 1.5301 1.0968 1.0968 1.5303 1.0966 1.0966 1.5319 1.0966 1.0968 1.5323 1.0973 1.097 1.5277 1.0973 1.0973 1.531 1.0972 1.0969 1.522 1.0959 1.0959 1.531 1.097 1.097 1.5209 1.5269 1.0957 1.0956 1.5291 1.0972 1.0971 1.521 1.0967 1.0965 1.5285 1.0969 1.0968 1.5203 1.0962 1.0962 1.0946 1.0943 1.0945 1.0947 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 11 11 30 7 7 7 13 13 32 11 11 11 12 12 34 1 1 8 10 10 10 14 14 36 9 9 9 16 16 38 12 12 12 15 15 40 14 14 14 17 17 42 13 13 13 44 44 45 15 15 15 47 47 48 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 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 11 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 8 10 10 14 36 37 36 37 37 16 38 39 38 39 39 15 40 41 40 41 41 17 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 111.3231 109.4766 109.6642 109.6512 109.4686 107.1641 111.198 109.7499 109.6385 109.572 109.3979 107.1971 111.2311 109.7217 109.5894 109.5704 109.4323 107.2076 113.5006 109.0198 109.4215 109.056 108.8786 106.7437 112.4203 109.5366 109.4954 109.4241 109.2904 106.498 113.3464 108.9377 109.263 108.9609 109.3405 106.7817 113.9008 109.4169 109.6995 107.7212 107.5852 108.3588 113.2769 109.3406 109.0022 108.9574 109.2918 106.7657 112.6329 107.8104 107.9097 109.8035 109.9666 108.6074 122.3173 122.2014 115.4616 111.3331 109.7756 109.5518 109.5667 109.7833 106.7202 113.6403 109.2743 109.3152 108.6404 108.928 106.8174 111.3446 109.4953 109.6533 109.5021 109.6256 107.1243 111.4878 109.8872 109.8475 109.0641 109.2294 107.223 110.8809 110.3567 110.8493 108.1702 108.2944 108.1928 110.9941 110.2628 111.0153 108.0754 108.3165 108.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 D124 D125 D126 D127 D128 D129 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 30 30 31 31 7 7 7 32 32 32 33 33 33 12 12 34 34 35 35 11 11 11 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 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 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 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 11 30 31 11 30 31 11 30 31 13 32 33 13 32 33 13 32 33 1 10 1 10 1 10 16 38 39 16 38 39 16 38 39 1 8 1 8 1 8 14 36 37 14 36 37 14 36 37 15 40 41 15 40 41 15 40 41 44 45 46 44 45 46 44 45 46 17 42 43 17 42 43 17 42 43 47 48 49 47 48 49 47 48 49 178.7184 -59.8819 57.6122 -59.8844 61.5153 179.0094 57.4243 178.8241 -63.6819 178.6622 -59.9373 57.5241 57.3669 178.7674 -63.7712 -59.9296 61.4709 178.9323 -178.753 59.4797 -56.9213 59.7434 -62.0239 -178.4249 -57.5058 -179.2731 64.3259 -178.8669 59.2541 -57.1871 59.6443 -62.2348 -178.676 -57.6368 -179.5158 64.043 -176.8143 -55.3313 60.9808 -55.0672 66.4159 -177.2721 61.0521 -177.4649 -61.1528 179.7379 -59.6502 59.0958 -58.3192 62.2928 -178.9612 57.9415 178.5534 -62.7006 177.0563 55.3346 -61.0377 55.5863 -66.1355 177.4923 -60.7819 177.4964 61.1241 -1.4667 176.9503 -123.0235 55.3934 120.3518 -61.2312 177.0685 55.5554 -61.0182 -60.9954 177.4915 60.9179 55.3246 -66.1886 177.2378 -0.2222 -178.6412 121.0756 -57.3434 -121.7928 59.7882 178.4139 56.9144 -59.9655 58.2581 -63.2414 179.8787 -61.1911 177.3094 60.4295 178.6492 57.4128 -59.8524 -59.7297 179.0338 61.7686 57.1634 -64.0731 178.6617 -60.2214 179.9413 60.0962 61.6444 -58.1929 -178.038 177.6506 57.8134 -62.0318 -178.665 -57.6214 60.11 -57.4325 63.6111 -178.6575 59.8205 -179.1359 -61.4046 -60.1978 -179.9283 60.3343 178.2796 58.5491 -61.1884 61.3865 -58.344 -178.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 294 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 49 49 49 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= 13861 NPrTT= 67614 LenC2= 9671 LenP2D= 29811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.19D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00337 0.00350 0.00356 0.00361 0.00367 0.00380 0.00384 0.00389 0.00402 0.00420 0.00483 0.00491 0.00496 0.00546 0.02761 0.03441 0.03445 0.03448 0.03455 0.03470 0.03498 0.03507 0.03521 0.03535 0.03552 0.03705 0.03855 0.04331 0.04514 0.04799 0.04803 0.04806 0.04811 0.04814 0.04819 0.04831 0.04832 0.04867 0.04875 0.05029 0.05253 0.05532 0.05547 0.05609 0.05619 0.08324 0.08381 0.08396 0.08410 0.08435 0.08450 0.08456 0.08457 0.08464 0.08468 0.08473 0.09409 0.09744 0.12223 0.12236 0.12256 0.12256 0.12266 0.12273 0.12293 0.12297 0.12301 0.12305 0.12375 0.13086 0.13309 0.15964 0.15999 0.16000 0.16003 0.16005 0.16164 0.21486 0.21862 0.21875 0.21890 0.21901 0.21903 0.21906 0.21907 0.21909 0.21917 0.21933 0.22035 0.23956 0.24967 0.25609 0.29156 0.29236 0.29292 0.29327 0.29381 0.29402 0.29448 0.29559 0.29573 0.29662 0.29738 0.30196 0.30232 0.30391 0.33314 0.33505 0.33971 0.33987 0.33990 0.33999 0.34001 0.34011 0.34014 0.34023 0.34027 0.34031 0.34040 0.34042 0.34042 0.34052 0.34053 0.34059 0.34067 0.34070 0.34085 0.34100 0.34108 0.34115 0.34156 0.34174 0.34237 0.34279 0.34287 0.34293 0.34310 0.34430 0.36456 0.85486 RFO step: Lambda=-4.99921431D-08. 1 2 3 0.00150556 0.00000248 0.00000000 0.00000125 0.00000103 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.38157 2.92003 2.92035 2.09754 2.09759 2.92035 2.09831 2.09827 2.91882 2.09889 2.09893 2.92053 2.09795 2.09799 2.90954 2.09186 2.09178 2.92042 2.09830 2.09823 2.89715 2.09985 2.10004 2.92146 2.09813 2.09817 2.89731 2.90980 2.09992 2.09994 2.91888 2.09188 2.09185 2.91806 2.09625 2.09630 2.92158 2.09898 2.09895 2.91759 2.09561 2.09568 2.09097 2.08939 2.09097 2.09108 2.08909 2.09108 1.97883 1.90748 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2.92045 2.09832 2.09826 2.89719 2.09992 2.09998 2.92150 2.09816 2.09818 2.89734 2.90986 2.09997 2.09990 2.91892 2.09190 2.09188 2.91804 2.09627 2.09633 2.92161 2.09900 2.09898 2.91756 2.09563 2.09570 2.09100 2.08944 2.09099 2.09111 2.08913 2.09111 1.97879 1.90754 1.90758 1.90623 1.90631 1.85319 1.97765 1.90762 1.90746 1.90662 1.90656 1.85384 1.97159 1.90483 1.90483 1.91230 1.91260 1.85396 1.97894 1.90676 1.90687 1.90682 1.90690 1.85335 1.96574 1.91874 1.91886 1.90604 1.90584 1.84462 1.97845 1.90702 1.90703 1.90675 1.90674 1.85370 1.99659 1.92800 1.92773 1.88579 1.88570 1.83209 1.97869 1.90802 1.90811 1.90558 1.90585 1.85341 1.99638 1.88545 1.88615 1.92767 1.92819 1.83209 2.12626 2.12610 2.03083 1.96557 1.90600 1.90599 1.91883 1.91889 1.84458 1.97182 1.90485 1.90463 1.91224 1.91242 1.85415 1.97150 1.91370 1.91352 1.90387 1.90362 1.85388 1.97159 1.90439 1.90416 1.91305 1.91320 1.85369 1.93643 1.94766 1.93631 1.88156 1.87750 1.88159 1.93716 1.94633 1.93727 1.88115 1.87802 1.88112 -3.14026 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-3.14103 -1.12281 -1.04159 -3.13930 1.04613 3.11398 1.01627 -1.08148 1.08583 -1.01188 -3.10963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.007769 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.232754e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 9 10 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 3 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 11 30 31 13 32 33 11 12 34 35 14 36 37 16 38 39 15 40 41 17 42 43 44 45 46 47 48 49 1.2603 1.5452 1.5454 1.11 1.11 1.5454 1.1104 1.1104 1.5446 1.1107 1.1107 1.5455 1.1102 1.1102 1.5397 1.107 1.1069 1.5454 1.1104 1.1103 1.5331 1.1112 1.1113 1.546 1.1103 1.1103 1.5332 1.5398 1.1112 1.1112 1.5446 1.107 1.107 1.5442 1.1093 1.1093 1.546 1.1107 1.1107 1.5439 1.1089 1.109 1.1065 1.1057 1.1065 1.1066 1.1055 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 11 11 30 7 7 7 13 13 32 11 11 11 12 12 34 1 1 8 10 10 10 14 14 36 9 9 9 16 16 38 12 12 12 15 15 40 14 14 14 17 17 42 13 13 13 44 44 45 15 15 15 47 47 48 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 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 11 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 8 10 10 14 36 37 36 37 37 16 38 39 38 39 39 15 40 41 40 41 41 17 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 113.3786 109.2905 109.2992 109.216 109.2266 106.1776 113.3121 109.2946 109.2943 109.2394 109.2399 106.215 112.9651 109.1416 109.1371 109.57 109.5797 106.2222 113.3862 109.2468 109.2581 109.2491 109.2604 106.1882 112.6315 109.9357 109.9416 109.2104 109.192 105.6896 113.3586 109.2623 109.267 109.2459 109.2486 106.2096 114.3938 110.4817 110.4455 108.0597 108.021 104.9728 113.3715 109.318 109.3272 109.1807 109.1997 106.193 114.3815 108.0337 108.0535 110.4575 110.4785 104.9706 121.8267 121.818 116.3553 112.6216 109.2058 109.2047 109.9417 109.9418 105.6856 112.9756 109.1394 109.1256 109.5663 109.5749 106.234 112.9609 109.6447 109.6368 109.0849 109.0701 106.2173 112.9668 109.1126 109.0994 109.6106 109.6191 106.2056 110.9509 111.5936 110.9413 107.8055 107.5722 107.8064 110.9903 111.5188 110.9973 107.7817 107.6011 107.7804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 D123 D124 D125 D126 D127 D128 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 30 30 31 31 7 7 7 32 32 32 33 33 33 12 12 34 34 35 35 11 11 11 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 14 14 14 42 42 42 43 43 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 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 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 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 11 30 31 11 30 31 11 30 31 13 32 33 13 32 33 13 32 33 1 10 1 10 1 10 16 38 39 16 38 39 16 38 39 1 8 1 8 1 8 14 36 37 14 36 37 14 36 37 15 40 41 15 40 41 15 40 41 44 45 46 44 45 46 44 45 46 17 42 43 17 42 43 17 42 43 47 48 49 47 48 49 47 48 -179.8802 -57.8058 58.0449 -57.7935 64.281 -179.8683 58.0129 -179.9126 -64.062 -179.8795 -57.7277 57.9593 57.9922 -179.8559 -64.1689 -57.7323 64.4196 -179.8934 -179.9955 57.9018 -57.87 57.8992 -64.2035 -179.9753 -57.8903 180.007 64.2352 -179.8357 58.1302 -57.821 58.253 -63.7811 -179.7323 -57.9231 -179.9572 64.0916 180.0022 -57.9068 57.9042 -57.8964 64.1947 180.0057 57.8779 179.969 -64.22 -179.8857 -57.6939 58.0014 -57.4427 64.7491 -179.5556 57.677 179.8687 -64.436 179.8948 57.8382 -58.0175 57.7946 -64.262 179.8823 -57.997 179.9464 64.0907 -0.1758 179.8175 -123.6793 56.314 123.2513 -56.7554 179.9541 57.8014 -57.8922 -57.9129 179.9344 64.2409 57.7954 -64.3573 179.9492 -0.2484 179.7583 123.1953 -56.798 -123.7345 56.2722 180.0035 57.5629 -57.5565 57.8736 -64.567 -179.6864 -57.8244 179.735 64.6157 -179.9312 58.1793 -58.0663 -57.9056 -179.7951 63.9593 58.0444 -63.8451 179.9093 -59.935 179.8204 59.5812 61.978 -58.2666 -178.5058 178.1635 57.9188 -62.3204 -179.9522 -57.7681 57.8622 -57.7484 64.4357 -179.934 57.8646 -179.9513 -64.3209 -59.6623 -179.853 59.953 178.4332 58.2425 -61.9515 62.2315 -57.9592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:16,17,13,15,9,14,7,5,3,2,4,12,6,10,8,11,1/CRV:16.3,17.1/rA:49O1CCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;;s1s8s10;s10;s9;s12;s14;s13;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.215531 0.000000 6.668440 1.530586 0.000000 4.341569 1.530072 2.527247 0.000000 7.692898 2.525557 1.530311 3.886472 0.000000 2.821369 2.526945 3.888393 1.531901 5.052499 0.000000 9.123836 3.909288 2.561246 5.087826 1.532321 6.403107 0.000000 2.414642 3.895894 5.069603 2.542821 6.386210 1.527744 7.630114 0.000000 10.220421 5.084683 3.929807 6.414087 2.559601 7.611420 1.531050 8.934413 0.000000 2.412293 6.428274 7.642306 5.115294 8.939906 3.934187 10.202471 2.572901 11.494584 0.000000 1.229867 5.083113 6.404457 3.915114 7.608623 2.556298 8.943706 1.522005 10.167316 1.520872 0.000000 2.788331 7.616910 8.931513 6.424570 10.142290 5.090235 11.476210 3.921697 12.700710 1.526903 2.536095 0.000000 11.618335 6.424279 5.116530 7.643404 3.928742 8.938494 2.557492 10.184893 1.531019 12.757356 11.486351 14.021283 0.000000 4.305146 8.929726 10.164212 7.637239 11.448571 6.415388 12.723606 5.095801 14.006188 2.523516 3.888026 1.529056 15.278854 0.000000 5.183573 10.141155 11.449453 8.935121 12.666336 7.614752 13.997536 6.411820 15.224618 3.882326 5.060997 2.525014 16.544595 1.528507 0.000000 12.757409 7.639001 6.446055 8.953120 5.113973 10.165619 3.920958 11.481372 2.554402 14.045039 12.721329 15.254622 1.520986 16.558646 17.778444 0.000000 6.626439 11.437649 12.683885 10.157034 13.959622 8.916724 15.242960 7.615522 16.518433 5.042986 6.371516 3.877811 17.798006 2.519917 1.520279 19.071865 0.000000 5.156497 1.096780 2.159875 2.161654 2.761351 2.745104 4.199932 4.167813 5.195629 6.594645 5.185325 7.681632 6.587744 9.053168 10.189660 7.707819 11.531210 0.000000 5.199057 1.096766 2.162261 2.159311 2.744593 2.762756 4.176718 4.190329 5.193597 6.606320 5.215964 7.693280 6.597712 9.046123 10.190426 7.711235 11.523731 1.765164 0.000000 6.946927 2.163224 1.096592 2.767642 2.160713 4.179759 2.805809 5.193435 4.212281 7.732738 6.580704 9.072855 5.228035 10.246396 11.569799 6.618233 12.756614 2.500995 3.068741 0.000000 6.970332 2.161837 1.096637 2.747878 2.158520 4.180085 2.785805 5.193606 4.230587 7.724927 6.590878 9.067953 5.257275 10.222601 11.555215 6.642366 12.732433 3.066124 2.516424 1.765283 0.000000 4.779501 2.162429 2.767532 1.096612 4.177987 2.162105 5.213629 2.783358 6.607368 5.235534 4.206817 6.606009 7.746538 7.710697 9.063190 9.100541 10.212789 3.068015 2.499702 3.117403 2.533624 0.000000 4.760553 2.160845 2.746328 1.096753 4.176650 2.160443 5.212953 2.765538 6.593954 5.238937 4.191185 6.614422 7.718883 7.737742 9.083866 9.081486 10.240335 2.515704 3.065313 2.532016 3.056479 1.765512 0.000000 7.655870 2.751203 2.154126 4.176445 1.097253 5.166822 2.156354 6.558452 2.760167 9.064009 7.680478 10.194862 4.180457 11.549339 12.709492 5.206194 14.040926 2.531579 3.070702 2.494838 3.060060 4.711650 4.372014 0.000000 7.656717 2.736869 2.159092 4.156138 1.096999 5.152103 2.153882 6.547556 2.803754 9.044666 7.673762 10.174558 4.238216 11.514592 12.680072 5.252848 14.004690 3.071568 2.497860 3.064900 2.513455 4.345929 4.692433 1.760941 0.000000 2.766540 2.759061 4.186410 2.162196 5.174298 1.097317 6.580542 2.157108 7.694864 4.203354 2.791288 5.186486 9.075348 6.561411 7.664113 10.230986 9.012169 3.073916 2.540294 4.720442 4.385118 2.505413 3.066395 5.350136 5.038106 0.000000 2.742803 2.741964 4.160823 2.161639 5.155631 1.097276 6.565169 2.155367 7.665174 4.229585 2.786300 5.215720 9.035662 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:16,17,13,15,9,14,7,5,3,2,4,12,6,10,8,11,1/CRV:16.3,17.1/rA:49O1CCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;;s1s8s10;s10;s9;s12;s14;s13;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.299761 0.000000 6.773036 1.545215 0.000000 4.386645 1.545384 2.582828 0.000000 7.833995 2.581844 1.545384 3.965557 0.000000 2.852920 2.576154 3.961391 1.544574 5.157987 0.000000 9.265036 3.965681 2.583162 5.165989 1.545480 6.506970 0.000000 2.444690 3.949176 5.149242 2.566416 6.495039 1.539662 7.732399 0.000000 10.392372 5.164627 3.966299 6.512350 2.582784 7.740764 1.545420 9.062423 0.000000 2.444663 6.517358 7.754623 5.171799 9.083988 3.978289 10.337778 2.605389 11.658431 0.000000 1.260270 5.158686 6.501334 3.952266 7.740502 2.582778 9.069586 1.533104 10.323277 1.533188 0.000000 2.852616 7.740823 9.073969 6.507778 10.322655 5.164671 11.647623 3.978272 12.905427 1.539797 2.582782 0.000000 11.796424 6.512507 5.166546 7.749371 3.966719 9.073975 2.583385 10.315777 1.545971 12.921156 11.644609 14.224904 0.000000 4.386365 9.067686 10.321023 7.738201 11.641212 6.507754 12.904175 5.171789 14.218817 2.566404 3.952254 1.544603 15.487549 0.000000 5.299866 10.317478 11.641683 9.068239 12.899311 7.741327 14.218678 6.517891 15.482083 3.949793 5.159195 2.576657 16.797752 1.546035 0.000000 12.953343 7.741076 6.507581 9.073960 5.159238 10.317199 3.961649 11.630898 2.576461 14.230050 12.899736 15.481849 1.544169 16.792085 18.058504 0.000000 6.768885 11.635105 12.897199 10.314377 14.211723 9.068096 15.480351 7.747963 16.790991 5.142579 6.495735 3.956653 18.063724 2.576176 1.543920 19.365207 0.000000 5.262115 1.109973 2.180127 2.179309 2.809766 2.803199 4.252868 4.236153 5.281693 6.695019 5.280825 7.817887 6.690471 9.195400 10.375116 7.818419 11.734522 0.000000 5.259193 1.109995 2.180257 2.179464 2.811629 2.801332 4.254114 4.236708 5.283653 6.693745 5.279348 7.816818 6.692719 9.194427 10.373978 7.820726 11.733644 1.775014 0.000000 7.063714 2.180483 1.110380 2.811348 2.179915 4.251638 2.811565 5.267952 4.253860 7.835174 6.678190 9.205479 5.284010 10.382235 11.744860 6.687362 12.946530 2.536911 3.096025 0.000000 7.062511 2.180463 1.110358 2.813204 2.179905 4.251602 2.811494 5.270300 4.253837 7.836031 6.678576 9.206246 5.284832 10.383335 11.745607 6.687719 12.947706 3.095903 2.535547 1.776065 0.000000 4.823040 2.178873 2.808488 1.110686 4.251489 2.183713 5.281678 2.800920 6.689788 5.293480 4.238204 6.691958 7.826820 7.821823 9.202355 9.202497 10.378322 3.094239 2.534938 3.130659 2.581515 0.000000 4.823356 2.178829 2.810238 1.110705 4.251377 2.183852 5.282573 2.798484 6.689673 5.293320 4.237773 6.691017 7.826796 7.821150 9.201521 9.202097 10.377478 2.532999 3.094332 2.581381 3.136502 1.776671 0.000000 7.808063 2.810054 2.179868 4.252054 1.110188 5.274417 2.179983 6.672520 2.811146 9.211348 7.821662 10.379747 4.253618 11.740012 12.944600 5.275909 14.292266 2.580837 3.134804 2.535168 3.095321 4.784935 4.442008 0.000000 7.806835 2.809992 2.180031 4.253328 1.110210 5.274329 2.180145 6.674377 2.811188 9.212059 7.821932 10.380363 4.254811 11.740956 12.945212 5.276436 14.293295 3.131687 2.582779 3.095459 2.535560 4.445323 4.785977 1.775480 0.000000 2.773684 2.814152 4.257275 2.185645 5.285016 1.106966 6.694320 2.171987 7.828584 4.256007 2.812133 5.272359 9.211710 6.677258 7.810409 10.384805 9.187879 3.134550 2.583204 4.792331 4.451811 2.545287 3.101535 5.462172 5.165971 0.000000 2.774534 2.811818 4.256990 2.185688 5.282534 1.106922 6.693186 2.171717 7.826080 4.258720 2.813617 5.273436 9.209684 6.679243 7.811746 10.382042 9.189612 2.582731 3.127606 4.454632 4.792020 3.101440 2.547589 5.163544 5.457068 1.764475 0.000000 9.479836 4.253909 2.812007 5.284202 2.180291 6.687879 1.110371 7.812186 2.180025 10.398560 9.197417 11.750584 2.810913 12.953400 14.303492 4.250445 15.521684 4.446609 4.788697 2.583348 3.134890 5.460040 5.164723 2.535567 3.095752 7.046929 6.820848 0.000000 9.478934 4.253916 2.812047 5.285210 2.180326 6.687862 1.110338 7.813780 2.180035 10.399210 9.197699 11.751185 2.812526 12.954284 14.304103 4.251041 15.522665 4.787582 4.446961 3.135011 2.583338 5.164850 5.463390 3.095642 2.535971 6.819938 7.045818 1.775979 0.000000 3.159118 4.254746 5.282487 2.809712 6.691906 2.191485 7.827586 1.111195 9.209543 2.817444 2.154393 4.255509 10.391972 5.275124 6.684777 11.750387 7.812420 4.787277 4.450825 5.457589 5.167123 2.585620 3.129233 7.041669 6.819144 2.550383 3.099643 7.947022 7.750448 0.000000 3.156507 4.254078 5.284087 2.811587 6.691172 2.191098 7.828424 1.111295 9.208792 2.820169 2.153958 4.254534 10.391969 5.276052 6.684196 11.749403 7.812812 4.446076 4.787234 5.166292 5.465006 3.136754 2.584916 6.813621 7.042784 3.099609 2.547499 7.749637 7.951898 1.762898 0.000000 10.373105 5.282872 4.254557 6.691270 2.811799 7.819262 2.180894 9.191001 1.110283 11.758446 10.384697 12.951550 2.179597 14.300305 15.520243 2.802610 16.859684 5.163998 5.462630 4.447445 4.788578 7.041449 6.813244 2.583164 3.134037 7.949477 7.746684 2.536804 3.096143 9.467284 9.298860 0.000000 10.374189 5.284502 4.255670 6.693400 2.813352 7.820898 2.181028 9.193793 1.110304 11.760515 10.386595 12.953756 2.179858 14.302633 15.522469 2.801993 16.862139 5.462142 5.167661 4.789598 4.447864 6.816241 7.043369 3.136487 2.584883 7.750852 7.947255 3.096249 2.535809 9.304182 9.469302 1.775687 0.000000 3.156303 6.684392 7.820369 5.276338 9.201250 4.255208 10.384340 2.820689 11.747554 1.111229 2.154150 2.191320 12.956372 2.810698 4.254669 14.301609 5.275692 7.035269 6.807880 7.942002 7.743381 5.161870 5.457238 9.458337 9.292259 4.442020 4.782965 10.476457 10.326715 2.576346 3.127004 11.950496 11.820826 0.000000 3.159357 6.683497 7.819476 5.274893 9.200102 4.254894 10.383244 2.817071 11.746273 1.111241 2.154418 2.191597 12.954793 2.810647 4.255483 14.300064 5.275809 6.808497 7.033211 7.741607 7.942223 5.454863 5.160239 9.290127 9.457918 4.780269 4.446935 10.324953 10.476217 3.115613 2.575331 11.817560 11.951270 1.762857 0.000000 2.772366 7.811065 9.194354 6.678880 10.372841 5.273126 11.739265 4.258562 12.943411 2.172054 2.812927 1.106977 14.298213 2.185755 2.812858 15.511429 4.253920 7.930057 7.729019 9.455066 9.288457 6.809375 7.034544 10.462148 10.311776 5.145815 5.440000 11.944774 11.813333 4.447941 4.782267 13.015376 12.896651 2.548877 3.099927 0.000000 2.775217 7.810144 9.193523 6.677668 10.371686 5.272681 11.738222 4.256101 12.942123 2.172027 2.812854 1.106959 14.296707 2.185744 2.813935 15.509887 4.254140 7.729175 7.928176 9.287205 9.454996 7.034284 6.806515 10.310003 10.461256 5.440465 5.146474 11.811966 11.944332 4.780896 4.440931 12.893148 13.016264 3.099703 2.549496 1.764466 0.000000 11.963162 6.689701 5.282189 7.826996 4.252136 9.202378 2.809004 10.374646 2.178321 12.968140 11.742516 14.307703 1.109288 15.527142 16.868017 2.182267 18.097843 7.040192 6.815126 5.460063 5.164724 7.746231 7.947300 4.785614 4.446047 9.301526 9.466819 3.130636 2.581388 10.331817 10.482793 3.093371 2.534042 12.908094 13.027020 14.357158 14.464233 0.000000 11.962386 6.688696 5.281826 7.825676 4.251294 9.201312 2.809507 10.372656 2.178162 12.966736 11.741192 14.306067 1.109315 15.525461 16.866340 2.182398 18.096015 6.811727 7.041381 5.163501 5.461441 7.945638 7.744867 4.442805 4.785936 9.467764 9.299381 2.580155 3.134182 10.479436 10.329783 2.532762 3.093460 13.027430 12.905101 14.464108 14.353889 1.774578 0.000000 4.825062 9.202832 10.386605 7.822906 11.748348 6.693088 12.958190 5.294335 14.308050 2.801451 4.239623 2.184737 15.533712 1.110733 2.178742 16.869131 2.799716 9.291687 9.458987 10.328710 10.481678 7.948904 7.747334 11.816932 11.950822 7.034997 6.811128 12.912047 13.034733 5.455139 5.162433 14.365015 14.476785 3.135069 2.587172 3.102236 2.546971 15.595277 15.492182 0.000000 4.823114 9.202650 10.386234 7.822837 11.748371 6.692539 12.958028 5.295228 14.308199 2.800432 4.238912 2.184623 15.533995 1.110715 2.178536 16.869521 2.800390 9.459752 9.290679 10.479746 10.329447 7.747950 7.948579 11.949913 11.818370 6.807365 7.036348 13.033307 12.912776 5.162458 5.459594 14.474628 14.367635 2.586116 3.133176 2.547616 3.102136 15.494153 15.593892 1.776660 0.000000 5.258849 10.371918 11.737599 9.192772 12.941393 7.815333 14.295890 6.691813 15.515818 4.234700 5.278075 2.799928 16.861785 2.177778 1.108949 18.085908 2.182367 10.310558 10.460821 11.811174 11.944216 9.456254 9.287260 12.891388 13.013260 7.926851 7.727863 14.356580 14.466221 7.031915 6.804491 15.474534 15.578040 4.785203 4.447861 3.127779 2.581390 17.004280 16.909867 2.532567 3.092242 0.000000 5.258035 10.372301 11.737687 9.193103 12.941951 7.815422 14.296176 6.692861 15.516488 4.234261 5.278072 2.800474 16.862489 2.177633 1.108985 18.086802 2.182503 10.462665 10.309792 11.943574 11.811393 9.288517 9.455771 13.013812 12.892557 7.726589 7.927446 14.465907 14.356967 6.807914 7.032399 15.576775 15.477433 4.445497 4.785533 2.580792 3.130554 16.912116 17.003320 3.092305 2.531374 1.773712 0.000000 12.980666 7.861787 6.725022 9.242980 5.318456 10.417732 4.284214 11.772296 2.843977 14.352866 12.990669 15.562429 2.197882 16.902377 18.133396 1.106496 19.466326 7.983278 7.784148 7.074829 6.846640 9.330762 9.498966 5.498167 5.201375 10.367344 10.515310 4.814682 4.472673 11.861704 11.992322 3.166669 2.616499 14.399511 14.507152 15.513147 15.613055 2.547080 3.108404 17.051110 16.958061 18.180431 18.093928 0.000000 13.928549 8.672617 7.363600 9.945427 6.100051 11.244309 4.782366 12.511165 3.540466 15.116073 13.821766 16.404076 2.205355 17.682108 18.979215 1.105657 20.258056 8.789045 8.792127 7.466386 7.467907 10.021195 10.020304 6.265583 6.267517 11.344263 11.341309 4.939063 4.941402 12.589834 12.588876 3.818607 3.819768 15.154978 15.152890 16.457197 16.455187 2.532466 2.530424 17.731854 17.732637 19.026790 19.027992 1.787460 0.000000 12.976546 7.857963 6.722403 9.239326 5.314843 10.413806 4.282682 11.767893 2.841070 14.348882 12.986498 15.557928 2.197760 16.898069 18.128838 1.106496 19.461829 7.777925 7.980901 6.845284 7.072719 9.495819 9.327027 5.197088 5.493110 10.514426 10.360610 4.473049 4.813904 11.988948 11.855610 2.613929 3.160974 14.504769 14.394612 15.609621 15.507071 3.108277 2.549319 16.953717 17.047239 18.088456 18.176584 1.785479 1.787469 0.000000 7.090902 11.776619 12.986537 10.415215 14.335807 9.237334 15.562288 7.868204 16.903009 5.300678 6.709222 4.280526 18.140519 2.842131 2.198202 19.468704 1.106551 11.977751 11.844149 13.062539 12.942189 10.360702 10.511703 14.500553 14.392255 9.317127 9.486502 15.625969 15.525511 7.775221 7.975958 17.043426 16.952850 5.198882 5.492577 4.479902 4.818095 18.106883 18.192181 3.160523 2.612767 3.108670 2.549767 19.550408 20.338942 19.627295 0.000000 7.490670 12.512357 13.817960 11.238748 15.093973 9.936766 16.398523 8.677712 17.676618 6.082246 7.354015 4.774818 18.979989 3.539507 2.204074 20.253031 1.105497 12.571453 12.570094 13.894808 13.895419 11.334920 11.334409 15.142094 15.142597 10.003052 10.004896 16.463539 16.464053 8.782741 8.782881 17.718144 17.720259 6.265453 6.266718 4.940017 4.941604 19.034526 19.032956 3.816875 3.816048 2.531388 2.529756 20.331174 21.166185 20.326755 1.787104 0.000000 7.092650 11.778389 12.988847 10.417312 14.337461 9.239282 15.564411 7.869694 16.904585 5.303403 6.711119 4.281655 18.142246 2.844507 2.198292 19.470087 1.106552 11.846091 11.978613 12.943345 13.066912 10.514973 10.361974 14.392008 14.503188 9.486709 9.320954 15.526670 15.629825 7.976088 7.777091 16.951436 17.047412 5.496890 5.201857 4.818854 4.479242 18.196100 18.106790 2.614686 3.165449 2.547896 3.108792 19.633126 20.340153 19.547239 1.785899 1.787091 0.000000 3.7396946 0.0607260 0.0600936 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= 206 206 206 208 208 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 13861 NPrTT= 67614 LenC2= 9572 LenP2D= 29449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.28D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 203 204 204 206 207 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -702.582448624487 -702.788324378318 -0.205875753831 -703.039422589349 -0.251098211031 -702.210893815216 0.828528774133 -703.051631207371 -0.840737392155 -703.141742260471 -0.090111053100 -703.142450409949 -0.000708149478 -703.142603114570 -0.000152704621 -703.142999940456 -0.000396825885 -703.142999463830 0.000000476626 -703.143000160166 -0.000000696336 -703.143000181754 -0.000000021588 -703.143000190930 -0.000000009177 -703.143000191030 -0.000000000100 -703.143000191061 -0.000000000030 -703.143000191 15 7.001980204229e+02 -3.834510924985e+03 1.330364297504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675804. IVT= 185724 IEndB= 185724 NGot= 939524096 MDV= 561337113 LenX= 561337113 LenY= 561281916 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.75350515e-03 -1.07300310e+00 -6.09784228e-03 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 8 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 1 1 1 1 1 -0.000620408 0.042919918 -0.000520117 0.000103443 -0.011283764 -0.000440225 -0.003121122 0.009271592 0.001841040 0.004531067 0.009304056 -0.000332205 -0.004267882 -0.004741760 -0.000395232 0.001121560 -0.003019463 -0.000782798 0.000386597 0.002793704 -0.001774562 -0.002098119 0.009684671 0.000202002 -0.000249072 -0.002713759 0.000492429 0.000237591 0.012709305 -0.000450476 -0.001974126 -0.035669812 0.002723054 0.000191997 -0.005656499 0.000181723 0.002714775 -0.001172200 0.001021757 -0.002092932 0.009189629 -0.001048366 0.000640117 -0.005299461 0.000147561 -0.002608138 0.000903119 -0.000363029 0.006499248 0.002050941 0.000336017 0.000292651 0.005382174 -0.005484312 -0.000132736 0.004938837 0.005924852 0.000109810 -0.005015210 -0.006252968 0.000360419 -0.005892540 0.005692143 -0.000707363 -0.005825995 0.005938245 -0.000724409 -0.005555655 -0.006261007 0.000013705 0.005727522 -0.005754240 0.000899757 0.005357484 0.006250563 0.000555312 0.004467962 0.004287985 0.000226121 0.004742402 -0.003884065 -0.000145546 -0.005848642 -0.006166708 -0.000330940 -0.005692354 0.006035290 0.001058830 -0.008897364 0.003965312 0.000208395 -0.008609650 -0.004900920 0.000560359 0.005978821 -0.005919482 -0.000548556 0.005642990 0.006339229 -0.000444985 -0.008570863 0.004266010 0.000084750 -0.008685886 -0.004468990 -0.001180704 0.004485128 0.003745269 -0.000323911 0.004429161 -0.003968829 0.001087654 -0.006451652 0.005284197 0.001181920 -0.005498811 -0.006204007 0.001071604 -0.005826891 -0.005967701 0.000684897 -0.005451555 0.006269090 -0.001775802 0.005491835 -0.005541442 -0.001619175 0.005683876 0.005336669 -0.001218080 0.004661454 0.005830406 -0.007409749 -0.002364983 -0.000343998 -0.001245431 0.005694501 -0.005049350 0.001074240 -0.004924795 0.005482189 0.007880860 0.002134685 0.000068540 0.001061512 -0.004976202 -0.005386544 0.042919918 0.006445304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -703.151442267008 -703.151481593633 -0.000039326626 -703.151921339240 -0.000439745606 -703.151918811595 0.000002527644 -703.151921626175 -0.000002814579 -703.151921717955 -0.000000091781 -703.151921719899 -0.000000001944 -703.151921719978 -0.000000000078 -703.151921719996 -0.000000000018 -703.151921720 9 6.991830998945e+02 -3.804022683091e+03 1.315729831891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675804. IVT= 185724 IEndB= 185724 NGot= 939524096 MDV= 561337113 LenX= 561337113 LenY= 561281916 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 -18.751179 -9.984343 -9.903794 -9.903656 -9.887520 -9.887419 -9.887274 -9.887190 -9.886775 -9.884475 -9.883604 -9.883217 -9.882290 -9.882081 -9.881677 -9.878472 -9.876317 -0.946270 -0.731957 -0.726372 -0.717743 -0.699261 -0.685884 -0.665184 -0.635172 -0.615177 -0.583786 -0.551546 -0.532424 -0.513988 -0.511649 -0.507361 -0.504880 -0.461600 -0.434271 -0.424683 -0.416037 -0.413108 -0.402059 -0.388428 -0.381438 -0.375379 -0.371045 -0.366334 -0.362357 -0.350371 -0.347949 -0.340520 -0.336309 -0.334533 -0.313945 -0.313146 -0.308664 -0.301102 -0.297487 -0.292295 -0.289876 -0.287337 -0.282870 -0.280029 -0.275823 -0.275625 -0.273339 -0.273140 -0.269995 -0.268050 -0.252248 -0.194743 -0.058362 0.072168 0.085243 0.086797 0.088628 0.092418 0.095827 0.098630 0.112428 0.115102 0.124105 0.133012 0.135185 0.139011 0.143442 0.147046 0.148891 0.152334 0.157183 0.160466 0.162908 0.167461 0.170581 0.174939 0.176582 0.180570 0.181606 0.181775 0.183854 0.190518 0.191287 0.197163 0.198944 0.201229 0.201310 0.204420 0.212120 0.222091 0.223128 0.227660 0.234027 0.237278 0.244773 0.245925 0.246511 0.247743 0.253338 0.262828 0.270741 0.275905 0.281485 0.281829 0.284233 0.290384 0.304134 0.306546 0.307933 0.311208 0.313575 0.317043 0.328654 0.334477 0.335648 0.342442 0.350889 0.354582 0.358720 0.378952 0.382777 0.385476 0.390807 0.397285 0.418785 0.420063 0.429651 0.432223 0.452717 0.455866 0.463342 0.476462 0.476810 0.490562 0.498759 0.503104 0.509843 0.513119 0.516568 0.522700 0.540959 0.547762 0.552220 0.561298 0.585889 0.600106 0.656251 0.677688 0.723248 0.775370 0.820619 0.838265 0.845503 0.850089 0.866746 0.892388 0.897237 0.921568 0.934569 0.953272 0.957484 0.968736 0.973425 0.986804 0.986929 1.001600 1.003219 1.004823 1.005280 1.024533 1.024575 1.027275 1.062728 1.084024 1.086059 1.086538 1.094264 1.110932 1.122466 1.124147 1.135702 1.141678 1.151582 1.168315 1.173834 1.178456 1.180071 1.184130 1.192988 1.195938 1.205302 1.229016 1.256559 1.307498 1.329831 1.363390 1.404268 1.463311 1.519462 1.574574 1.646036 22.441694 22.504632 22.532124 22.552984 22.583347 22.593684 22.610916 22.637401 22.641995 22.660239 22.675058 22.678772 22.687851 22.690717 22.694556 22.697502 41.533841 29.117093 15.956630 15.955638 15.955726 15.958897 15.957432 15.958638 15.957350 15.958774 15.958934 15.958167 15.958020 15.958338 15.958017 15.958174 15.957707 15.957727 2.637323 1.369775 1.345016 1.336665 1.383307 1.376519 1.386996 1.416954 1.425018 1.450476 1.449508 1.458062 1.252060 1.180616 1.251690 1.222972 1.661819 0.851637 0.818681 0.838731 1.211615 0.888392 0.911335 1.414621 1.140636 0.949541 1.093360 1.201429 1.315114 1.038563 1.313175 1.349718 1.034890 1.151819 1.193855 1.323734 1.550235 1.405981 1.227318 1.194312 1.091885 1.230349 1.192310 1.065736 1.446920 1.172684 1.027625 1.032246 1.005072 1.569336 2.292656 2.006747 1.009195 1.050870 0.925501 1.007388 0.950475 1.005562 0.967086 1.122426 1.042491 1.162393 1.120068 0.936371 1.218262 1.404954 1.246349 0.829760 1.050986 1.261685 1.062657 0.995726 1.322564 1.234350 1.237590 0.933585 0.873206 0.822323 1.097252 1.161565 1.342679 1.165766 1.315568 1.043956 1.054263 1.164191 1.168107 1.411231 1.388835 1.543077 1.445831 1.144166 1.596818 1.291373 1.692557 1.539262 1.686210 1.442094 1.279052 1.517870 1.162181 1.543071 1.261978 1.673481 1.185839 1.038759 1.784790 1.061584 1.026573 1.169813 1.427017 1.307913 1.421498 1.741621 1.972182 1.661698 1.392532 1.649288 1.687374 1.616683 1.407401 1.760509 1.596417 2.164348 1.391427 2.522298 2.630842 1.250796 2.498398 2.362533 2.133646 1.403871 2.339596 2.612305 2.771393 1.249731 2.857736 3.131265 2.564069 2.279793 1.079307 1.971551 1.111462 2.123273 2.090280 2.154297 1.950211 1.969288 2.277379 2.554382 2.971644 2.586072 2.619300 3.083145 3.057074 2.656916 3.099023 3.013715 3.121177 3.109274 3.126224 2.376453 3.110946 3.126839 2.422420 3.100996 3.051541 3.069580 2.423299 3.075711 3.075767 2.532992 2.575684 2.556848 2.575551 2.650295 2.566091 2.554077 2.570242 2.730668 2.660862 2.543079 2.543831 2.574790 2.550199 2.545941 2.565746 2.739611 2.582833 2.582790 2.594372 2.629615 2.861884 2.700569 2.765056 2.767773 2.770628 2.811119 2.856553 5.137385 57.417442 57.417098 57.415007 57.417376 57.414912 57.409825 57.409766 57.402011 57.393563 57.390526 57.377309 57.381478 57.374383 57.373674 57.376520 57.373913 105.845835 6.991830998945D+02 PT1834.100S 2017-06-30T00:57:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O 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 H H H H H -0.182677 -0.397208 -0.403783 -0.388131 -0.392759 -0.388748 -0.387053 -0.533257 -0.361131 -0.530924 0.187270 -0.378433 -0.367444 -0.348122 -0.369489 -0.701088 -0.702970 0.204223 0.204497 0.202221 0.200397 0.197250 0.194798 0.197488 0.199560 0.218974 0.220481 0.192079 0.197421 0.233756 0.234741 0.192582 0.191368 0.234367 0.234978 0.218693 0.216575 0.198193 0.199398 0.186199 0.189127 0.202705 0.203293 0.211752 0.216894 0.211428 0.210737 0.219067 0.210706 0.00000 -9.88742 -9.88727 -9.88719 -9.88677 -9.88447 -9.88360 -9.88322 -9.88229 -9.88208 -9.88168 -9.87847 -9.87632 -0.94627 -0.73196 -0.72637 -0.71774 -0.69926 -0.68588 -0.66518 -0.63517 -0.61518 -0.58379 -0.55155 -0.53242 -0.51399 -0.51165 -0.50736 -0.50488 -0.46160 -0.43427 -0.42468 -0.41604 -0.41311 -0.40206 -0.38843 -0.38144 -0.37538 -0.37105 -0.36633 -0.36236 -0.35037 -0.34795 -0.34052 -0.33631 -0.33453 -0.31395 -0.31315 -0.30866 -0.30110 -0.29749 -0.29230 -0.28988 -0.28734 -0.28287 -0.28003 -0.27582 -0.27562 -0.27334 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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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 1 O 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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13255 0.85915 0.97719 0.87147 1.35569 1.06604 0.94340 0.44402 0.20666 0.34962 1.17431 0.81421 0.72334 0.62034 0.85781 0.87805 0.91610 0.04787 0.14031 0.21344 1.17431 0.81421 0.72340 0.61906 0.85978 0.87750 0.91362 0.05020 0.14449 0.20737 1.17431 0.81421 0.72259 0.62243 0.86081 0.87806 0.91248 0.04981 0.14318 0.19327 1.17431 0.81421 0.72355 0.61885 0.85880 0.87763 0.91460 0.04865 0.14282 0.20860 1.17428 0.81423 0.72295 0.61862 0.84526 0.88555 0.93057 0.04307 0.11164 0.23396 1.17431 0.81422 0.72384 0.61778 0.85972 0.87742 0.91370 0.04696 0.14388 0.20113 1.17427 0.81411 0.72426 0.65189 0.86992 0.89590 0.91240 0.07483 0.16851 0.23646 1.17432 0.81423 0.72486 0.61189 0.85845 0.87683 0.91385 0.03966 0.13926 0.20004 1.17427 0.81411 0.72429 0.65202 0.86978 0.89594 0.91247 0.07321 0.16909 0.23279 1.17471 0.81379 0.79083 0.38221 0.93608 0.85759 0.63015 0.04153 0.00449 0.17222 1.17428 0.81424 0.72336 0.61725 0.84550 0.88541 0.93055 0.04092 0.11169 0.22475 1.17431 0.81428 0.72448 0.60700 0.85295 0.87936 0.91615 0.04818 0.14203 0.19813 1.17432 0.81424 0.72403 0.61508 0.86007 0.87734 0.91221 0.04013 0.13922 0.18235 1.17431 0.81428 0.72436 0.60826 0.85128 0.87994 0.91855 0.04600 0.13955 0.20048 1.17427 0.81436 0.72500 0.68408 0.88395 0.89870 0.91577 0.16920 0.19767 0.23363 1.17426 0.81436 0.72485 0.68465 0.88421 0.89920 0.91551 0.16915 0.19928 0.23069 0.51368 0.29055 0.51367 0.29050 0.51391 0.29434 0.51392 0.29423 0.51393 0.29830 0.51392 0.29842 0.51377 0.29360 0.51376 0.29355 0.51217 0.27050 0.51220 0.27046 0.51370 0.29734 0.51372 0.29719 0.50751 0.26047 0.50744 0.26053 0.51356 0.29852 0.51355 0.29847 0.50736 0.26211 0.50740 0.26219 0.51191 0.27469 0.51194 0.27487 0.51423 0.29119 0.51422 0.29125 0.51355 0.30451 0.51356 0.30454 0.51394 0.28859 0.51393 0.28863 0.51096 0.27922 0.51145 0.27378 0.51096 0.27927 0.51096 0.28035 0.51134 0.27153 0.51096 0.28031 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 45 46 47 48 49 O 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 H H H H H -0.205775 -0.385778 -0.383960 -0.371154 -0.382025 -0.380132 -0.372968 -0.522567 -0.353387 -0.517975 0.196386 -0.367944 -0.356881 -0.338978 -0.357012 -0.696609 -0.696172 0.195772 0.195835 0.191757 0.191858 0.187767 0.187654 0.192629 0.192690 0.217327 0.217349 0.188958 0.189085 0.232018 0.232034 0.187920 0.187981 0.230530 0.230408 0.213396 0.213186 0.194584 0.194532 0.181948 0.181899 0.197468 0.197439 0.209815 0.214770 0.209768 0.208686 0.217138 0.208732 0.00000 -9.61761104e-03 -1.12458481e+00 -3.11982536e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0244 -2.8584 -0.0793 2.8596 -109.4607 -115.6492 -107.0077 -8.0109 -0.2253 -0.2648 1.2452 -4.9434 3.6982 -8.0109 -0.2253 -0.2648 65.2813 -1.8981 -2.5507 -4.2632 -19.2779 -1.3574 10.3611 1.5695 -1.1264 -0.5289 -24034.0399 -477.1653 -209.1944 151.0455 -8.8981 20.1602 -4.8540 -11.6998 -2.1279 -4096.8187 -3907.6593 -97.2644 -4.7655 -4.0577 5.4455 0 -703.1519217 3.093E-9 1.365E-5 0.9257397,-3.675278,2.7495383,-5.9559117,-0.1675295,-0.1968572 C01 [X(C16H32O1)] -0.0096176 -1.1245848 -0.0311983 @ 0.000003147 0.000047386 0.000004689 0.000003177 0.000014219 -0.000001307 -0.000008589 -0.000011773 0.000007281 0.000006818 -0.000015890 -0.000000754 0.000000363 0.000012805 -0.000003556 -0.000010932 0.000026410 0.000009017 -0.000000502 -0.000014317 -0.000002684 -0.000015567 -0.000036571 -0.000052039 0.000002849 0.000010284 0.000000838 0.000015640 -0.000036347 -0.000039708 -0.000004312 0.000015922 0.000015847 0.000016533 0.000024904 0.000005574 0.000001522 0.000007854 0.000012786 0.000004136 -0.000017855 -0.000003636 0.000003384 0.000003540 -0.000003617 0.000013159 -0.000004165 -0.000006900 -0.000017574 -0.000000741 0.000005635 0.000001858 0.000003563 -0.000021965 -0.000002911 0.000012334 0.000005312 -0.000001190 -0.000014393 -0.000007617 0.000004692 -0.000001895 0.000018874 0.000000425 -0.000000273 0.000020680 -0.000003576 -0.000019277 -0.000007171 0.000000394 0.000007533 -0.000019501 0.000003366 0.000012744 0.000005421 0.000002744 0.000011421 -0.000000539 -0.000001996 0.000003215 -0.000020197 0.000000295 -0.000017862 -0.000000437 0.000000980 -0.000004779 0.000019153 -0.000004093 0.000002002 0.000026236 -0.000004453 -0.000020965 0.000024317 -0.000000703 0.000007906 -0.000017575 -0.000000979 0.000015344 0.000001062 0.000003020 -0.000002281 0.000020603 0.000006145 -0.000009642 0.000013689 -0.000003690 0.000010715 0.000004182 -0.000001701 0.000002978 -0.000023225 -0.000005229 -0.000004262 0.000018689 -0.000003622 -0.000012522 -0.000009050 0.000000807 -0.000016324 -0.000007156 -0.000000188 -0.000005111 0.000022960 0.000003022 0.000002848 -0.000021724 0.000002107 0.000012361 0.000006522 0.000005455 0.000016645 0.000006924 -0.000019131 -0.000015089 0.000004809 0.000000341 0.000001323 -0.000019618 -0.000001391 -0.000003504 0.000022334 0.000010092 0.000017425 -0.000003039 -0.000004141 -0.000017839 -0.000010417 208.17059999999992 AuxInfo=1/0/N:16,17,13,15,9,14,7,5,3,2,4,12,6,10,8,11,1/CRV:16.3,17.1/rA:49O1CCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;;s1s8s10;s10;s9;s12;s14;s13;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000093752 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C16H32O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:16,17,13,15,9,14,7,5,3,2,4,12,6,10,8,11,1/CRV:16.3,17.1/rA:49O1CCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;;s1s8s10;s10;s9;s12;s14;s13;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24290.inp" -scrdir="/scratch/" chk=000093752-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000093752 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 16 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 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000051 0.000014 0.012202 0.003637 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.696154e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1085.9578374636 234 536 234 68 68 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 49 49 49 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 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:16,17,13,15,9,14,7,5,3,2,4,12,6,10,8,11,1/CRV:16.3,17.1/rA:49O1CCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;;s1s8s10;s10;s9;s12;s14;s13;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.299761 0.000000 6.773035 1.545215 0.000000 4.386645 1.545384 2.582828 0.000000 7.833994 2.581843 1.545383 3.965556 0.000000 2.852919 2.576154 3.961391 1.544575 5.157986 0.000000 9.265035 3.965681 2.583162 5.165988 1.545481 6.506970 0.000000 2.444690 3.949175 5.149241 2.566416 6.495038 1.539662 7.732398 0.000000 10.392372 5.164627 3.966299 6.512350 2.582785 7.740764 1.545421 9.062423 0.000000 2.444663 6.517358 7.754622 5.171799 9.083987 3.978289 10.337778 2.605389 11.658431 0.000000 1.260270 5.158686 6.501334 3.952267 7.740501 2.582778 9.069585 1.533104 10.323277 1.533187 0.000000 2.852617 7.740823 9.073969 6.507778 10.322655 5.164671 11.647623 3.978273 12.905427 1.539798 2.582782 0.000000 11.796423 6.512507 5.166546 7.749370 3.966719 9.073974 2.583385 10.315777 1.545970 12.921155 11.644608 14.224904 0.000000 4.386365 9.067686 10.321023 7.738202 11.641211 6.507754 12.904175 5.171789 14.218818 2.566404 3.952254 1.544603 15.487549 0.000000 5.299866 10.317478 11.641683 9.068239 12.899311 7.741327 14.218678 6.517891 15.482084 3.949793 5.159196 2.576657 16.797752 1.546035 0.000000 12.953343 7.741076 6.507581 9.073959 5.159238 10.317199 3.961649 11.630897 2.576460 14.230050 12.899736 15.481849 1.544169 16.792085 18.058504 0.000000 6.768885 11.635105 12.897199 10.314377 14.211722 9.068096 15.480350 7.747964 16.790991 5.142579 6.495735 3.956653 18.063724 2.576176 1.543920 19.365207 0.000000 5.262115 1.109973 2.180126 2.179309 2.809766 2.803199 4.252867 4.236153 5.281693 6.695018 5.280825 7.817887 6.690470 9.195400 10.375117 7.818418 11.734522 0.000000 5.259193 1.109996 2.180257 2.179464 2.811628 2.801332 4.254114 4.236708 5.283653 6.693745 5.279348 7.816819 6.692718 9.194428 10.373978 7.820726 11.733645 1.775014 0.000000 7.063714 2.180483 1.110380 2.811348 2.179915 4.251637 2.811565 5.267951 4.253861 7.835174 6.678190 9.205479 5.284010 10.382235 11.744860 6.687362 12.946529 2.536910 3.096025 0.000000 7.062510 2.180463 1.110359 2.813204 2.179905 4.251602 2.811494 5.270300 4.253837 7.836031 6.678576 9.206246 5.284832 10.383335 11.745607 6.687719 12.947706 3.095903 2.535548 1.776065 0.000000 4.823040 2.178874 2.808488 1.110687 4.251489 2.183713 5.281678 2.800919 6.689789 5.293480 4.238204 6.691958 7.826820 7.821823 9.202355 9.202497 10.378322 3.094240 2.534939 3.130659 2.581515 0.000000 4.823355 2.178829 2.810239 1.110705 4.251377 2.183852 5.282573 2.798483 6.689674 5.293320 4.237773 6.691017 7.826796 7.821150 9.201520 9.202097 10.377478 2.532999 3.094333 2.581381 3.136503 1.776671 0.000000 7.808063 2.810054 2.179868 4.252053 1.110188 5.274417 2.179983 6.672519 2.811146 9.211347 7.821662 10.379747 4.253617 11.740013 12.944600 5.275909 14.292266 2.580837 3.134804 2.535168 3.095322 4.784936 4.442008 0.000000 7.806835 2.809992 2.180031 4.253328 1.110209 5.274329 2.180146 6.674377 2.811188 9.212059 7.821932 10.380363 4.254810 11.740957 12.945212 5.276435 14.293295 3.131687 2.582778 3.095458 2.535560 4.445324 4.785977 1.775480 0.000000 2.773684 2.814153 4.257275 2.185645 5.285016 1.106966 6.694320 2.171987 7.828584 4.256006 2.812133 5.272358 9.211710 6.677258 7.810409 10.384805 9.187878 3.134550 2.583205 4.792331 4.451811 2.545287 3.101535 5.462172 5.165971 0.000000 2.774534 2.811818 4.256990 2.185688 5.282533 1.106922 6.693186 2.171717 7.826081 4.258719 2.813617 5.273437 9.209684 6.679244 7.811746 10.382042 9.189612 2.582731 3.127606 4.454632 4.792021 3.101441 2.547589 5.163544 5.457068 1.764475 0.000000 9.479836 4.253909 2.812007 5.284201 2.180291 6.687878 1.110371 7.812185 2.180025 10.398559 9.197416 11.750584 2.810913 12.953400 14.303492 4.250445 15.521683 4.446608 4.788696 2.583348 3.134890 5.460040 5.164723 2.535566 3.095752 7.046929 6.820848 0.000000 9.478934 4.253916 2.812047 5.285210 2.180326 6.687862 1.110337 7.813780 2.180035 10.399210 9.197699 11.751185 2.812525 12.954284 14.304103 4.251041 15.522665 4.787581 4.446961 3.135011 2.583338 5.164850 5.463390 3.095642 2.535971 6.819938 7.045818 1.775978 0.000000 3.159118 4.254747 5.282488 2.809713 6.691906 2.191486 7.827586 1.111195 9.209543 2.817444 2.154392 4.255509 10.391972 5.275124 6.684777 11.750388 7.812420 4.787278 4.450826 5.457589 5.167123 2.585620 3.129233 7.041670 6.819145 2.550384 3.099644 7.947022 7.750448 0.000000 3.156507 4.254077 5.284086 2.811587 6.691171 2.191098 7.828423 1.111295 9.208792 2.820169 2.153958 4.254534 10.391968 5.276052 6.684196 11.749402 7.812812 4.446076 4.787234 5.166292 5.465005 3.136754 2.584915 6.813621 7.042784 3.099608 2.547498 7.749636 7.951897 1.762898 0.000000 10.373104 5.282872 4.254557 6.691270 2.811799 7.819262 2.180894 9.191000 1.110283 11.758446 10.384697 12.951550 2.179596 14.300305 15.520243 2.802610 16.859684 5.163998 5.462630 4.447445 4.788578 7.041449 6.813245 2.583163 3.134037 7.949477 7.746684 2.536804 3.096143 9.467284 9.298860 0.000000 10.374189 5.284503 4.255670 6.693400 2.813353 7.820898 2.181028 9.193792 1.110304 11.760515 10.386595 12.953757 2.179858 14.302634 15.522470 2.801993 16.862139 5.462142 5.167661 4.789598 4.447864 6.816242 7.043369 3.136487 2.584884 7.750853 7.947256 3.096249 2.535809 9.304183 9.469302 1.775687 0.000000 3.156303 6.684392 7.820369 5.276339 9.201250 4.255208 10.384340 2.820690 11.747555 1.111229 2.154149 2.191320 12.956372 2.810698 4.254669 14.301609 5.275691 7.035269 6.807881 7.942002 7.743381 5.161870 5.457238 9.458338 9.292259 4.442020 4.782966 10.476457 10.326716 2.576346 3.127005 11.950496 11.820827 0.000000 3.159356 6.683497 7.819476 5.274894 9.200102 4.254895 10.383244 2.817071 11.746273 1.111241 2.154418 2.191597 12.954793 2.810647 4.255483 14.300064 5.275809 6.808497 7.033211 7.741607 7.942224 5.454863 5.160239 9.290127 9.457918 4.780269 4.446935 10.324953 10.476218 3.115612 2.575332 11.817560 11.951270 1.762857 0.000000 2.772366 7.811065 9.194355 6.678880 10.372841 5.273127 11.739265 4.258563 12.943412 2.172054 2.812927 1.106976 14.298213 2.185755 2.812858 15.511430 4.253920 7.930057 7.729019 9.455066 9.288457 6.809375 7.034545 10.462149 10.311777 5.145815 5.440000 11.944774 11.813333 4.447941 4.782267 13.015376 12.896651 2.548877 3.099927 0.000000 2.775218 7.810145 9.193523 6.677669 10.371686 5.272681 11.738222 4.256102 12.942124 2.172027 2.812854 1.106959 14.296707 2.185743 2.813934 15.509887 4.254139 7.729175 7.928177 9.287206 9.454996 7.034284 6.806515 10.310003 10.461257 5.440465 5.146474 11.811966 11.944332 4.780896 4.440932 12.893148 13.016264 3.099703 2.549495 1.764466 0.000000 11.963162 6.689701 5.282190 7.826996 4.252137 9.202378 2.809004 10.374645 2.178322 12.968140 11.742516 14.307703 1.109289 15.527142 16.868017 2.182268 18.097843 7.040192 6.815126 5.460064 5.164724 7.746232 7.947301 4.785614 4.446047 9.301526 9.466820 3.130636 2.581388 10.331817 10.482793 3.093372 2.534042 12.908094 13.027020 14.357158 14.464233 0.000000 11.962385 6.688696 5.281826 7.825675 4.251294 9.201311 2.809507 10.372655 2.178161 12.966735 11.741191 14.306067 1.109314 15.525461 16.866340 2.182398 18.096014 6.811726 7.041380 5.163501 5.461441 7.945638 7.744867 4.442804 4.785935 9.467764 9.299381 2.580155 3.134181 10.479436 10.329782 2.532761 3.093459 13.027430 12.905101 14.464108 14.353889 1.774579 0.000000 4.825063 9.202833 10.386606 7.822907 11.748347 6.693088 12.958191 5.294336 14.308050 2.801451 4.239624 2.184738 15.533712 1.110734 2.178742 16.869131 2.799716 9.291687 9.458988 10.328710 10.481678 7.948905 7.747334 11.816933 11.950822 7.034997 6.811128 12.912047 13.034733 5.455139 5.162433 14.365015 14.476786 3.135069 2.587173 3.102236 2.546970 15.595277 15.492182 0.000000 4.823114 9.202650 10.386233 7.822837 11.748370 6.692539 12.958028 5.295228 14.308199 2.800432 4.238912 2.184623 15.533994 1.110716 2.178537 16.869520 2.800390 9.459751 9.290679 10.479745 10.329447 7.747949 7.948578 11.949913 11.818369 6.807365 7.036348 13.033306 12.912776 5.162457 5.459594 14.474627 14.367635 2.586116 3.133175 2.547616 3.102135 15.494153 15.593891 1.776660 0.000000 5.258849 10.371917 11.737598 9.192772 12.941392 7.815332 14.295889 6.691813 15.515818 4.234700 5.278075 2.799927 16.861784 2.177777 1.108949 18.085908 2.182367 10.310558 10.460821 11.811174 11.944215 9.456254 9.287259 12.891387 13.013260 7.926850 7.727863 14.356579 14.466221 7.031914 6.804491 15.474534 15.578039 4.785202 4.447860 3.127778 2.581389 17.004280 16.909866 2.532566 3.092242 0.000000 5.258036 10.372301 11.737687 9.193104 12.941951 7.815422 14.296176 6.692862 15.516488 4.234261 5.278073 2.800474 16.862489 2.177634 1.108985 18.086802 2.182504 10.462666 10.309793 11.943574 11.811393 9.288517 9.455771 13.013813 12.892557 7.726589 7.927446 14.465906 14.356967 6.807914 7.032400 15.576775 15.477434 4.445497 4.785534 2.580792 3.130553 16.912117 17.003320 3.092305 2.531375 1.773712 0.000000 12.980665 7.861787 6.725022 9.242980 5.318456 10.417732 4.284214 11.772296 2.843977 14.352865 12.990669 15.562429 2.197882 16.902377 18.133396 1.106496 19.466326 7.983278 7.784148 7.074829 6.846640 9.330762 9.498967 5.498167 5.201375 10.367345 10.515310 4.814682 4.472673 11.861704 11.992322 3.166669 2.616499 14.399511 14.507152 15.513147 15.613055 2.547080 3.108403 17.051110 16.958061 18.180431 18.093928 0.000000 13.928548 8.672618 7.363600 9.945427 6.100051 11.244309 4.782366 12.511165 3.540466 15.116073 13.821766 16.404076 2.205355 17.682109 18.979215 1.105657 20.258056 8.789045 8.792127 7.466386 7.467907 10.021195 10.020305 6.265583 6.267517 11.344264 11.341309 4.939063 4.941402 12.589835 12.588875 3.818608 3.819768 15.154979 15.152890 16.457197 16.455187 2.532466 2.530425 17.731854 17.732637 19.026789 19.027992 1.787459 0.000000 12.976546 7.857963 6.722403 9.239326 5.314844 10.413806 4.282682 11.767893 2.841069 14.348882 12.986498 15.557928 2.197760 16.898069 18.128838 1.106495 19.461829 7.777925 7.980900 6.845285 7.072719 9.495819 9.327027 5.197088 5.493110 10.514426 10.360611 4.473050 4.813903 11.988949 11.855609 2.613929 3.160974 14.504769 14.394612 15.609621 15.507071 3.108277 2.549319 16.953717 17.047238 18.088456 18.176584 1.785478 1.787469 0.000000 7.090902 11.776619 12.986537 10.415216 14.335807 9.237334 15.562287 7.868204 16.903009 5.300678 6.709222 4.280526 18.140519 2.842130 2.198202 19.468704 1.106550 11.977751 11.844150 13.062539 12.942189 10.360702 10.511702 14.500553 14.392256 9.317127 9.486503 15.625969 15.525511 7.775221 7.975958 17.043426 16.952850 5.198882 5.492577 4.479902 4.818095 18.106884 18.192180 3.160522 2.612767 3.108669 2.549768 19.550408 20.338942 19.627296 0.000000 7.490671 12.512357 13.817960 11.238748 15.093973 9.936766 16.398522 8.677713 17.676618 6.082247 7.354015 4.774818 18.979989 3.539507 2.204074 20.253031 1.105497 12.571453 12.570094 13.894808 13.895419 11.334920 11.334409 15.142095 15.142597 10.003052 10.004896 16.463539 16.464053 8.782741 8.782882 17.718144 17.720259 6.265453 6.266718 4.940017 4.941603 19.034527 19.032956 3.816875 3.816049 2.531388 2.529756 20.331174 21.166185 20.326755 1.787104 0.000000 7.092650 11.778389 12.988847 10.417312 14.337460 9.239282 15.564410 7.869695 16.904585 5.303403 6.711119 4.281655 18.142245 2.844507 2.198292 19.470087 1.106552 11.846091 11.978613 12.943345 13.066912 10.514973 10.361973 14.392008 14.503187 9.486708 9.320953 15.526669 15.629824 7.976087 7.777091 16.951436 17.047412 5.496889 5.201857 4.818854 4.479242 18.196100 18.106789 2.614685 3.165449 2.547896 3.108792 19.633126 20.340153 19.547239 1.785898 1.787091 0.000000 C16H32O 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 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:16,17,13,15,9,14,7,5,3,2,4,12,6,10,8,11,1/CRV:16.3,17.1/rA:49O1CCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;;s1s8s10;s10;s9;s12;s14;s13;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.7396948 0.0607260 0.0600936 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= 13861 NPrTT= 67614 LenC2= 9572 LenP2D= 29449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.28D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 203 204 204 206 207 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -702.622850867653 -702.814153408851 -0.191302541198 -703.021154211457 -0.207000802606 -701.940057480402 1.081096731055 -703.029236431893 -1.089178951492 -703.150989929967 -0.121753498074 -703.151295245069 -0.000305315102 -703.151438725830 -0.000143480761 -703.151931276335 -0.000492550504 -703.151929734139 0.000001542196 -703.151931592471 -0.000001858332 -703.151931631432 -0.000000038961 -703.151931639298 -0.000000007866 -703.151931639474 -0.000000000176 -703.151931639515 -0.000000000041 -703.151931640 15 6.991830766231e+02 -3.804022672771e+03 1.315729827045e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676204. IVT= 186124 IEndB= 186124 NGot= 939524096 MDV= 561336713 LenX= 561336713 LenY= 561281516 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= 27495 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384504382. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 1.66D+02 4.74D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 5.36D+01 2.64D+00. 147 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 4.64D-02 3.60D-02. 143 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 5.62D-05 8.69D-04. 49 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 3.91D-09 4.82D-06. 3 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 2.47D-13 7.13D-08. 1 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 2.26D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 637 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.983 1.570 156.866 0.014 -0.006 139.302 263.480 -0.052 284.845 0.021 -0.060 247.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2539.500S 2017-06-30T01:08:28.000+02:00 -18.75118 -9.98434 -9.90379 -9.90366 -9.88752 -9.88742 -9.88727 -9.88719 -9.88677 -9.88447 -9.88360 -9.88322 -9.88229 -9.88208 -9.88168 -9.87847 -9.87632 -0.94627 -0.73196 -0.72637 -0.71774 -0.69926 -0.68588 -0.66518 -0.63517 -0.61518 -0.58379 -0.55155 -0.53242 -0.51399 -0.51165 -0.50736 -0.50488 -0.46160 -0.43427 -0.42468 -0.41604 -0.41311 -0.40206 -0.38843 -0.38144 -0.37538 -0.37105 -0.36633 -0.36236 -0.35037 -0.34795 -0.34052 -0.33631 -0.33453 -0.31395 -0.31315 -0.30866 -0.30110 -0.29749 -0.29230 -0.28988 -0.28734 -0.28287 -0.28003 -0.27582 -0.27562 -0.27334 -0.27314 -0.26999 -0.26805 -0.25225 -0.19474 -0.05836 0.07217 0.08524 0.08680 0.08863 0.09242 0.09583 0.09863 0.11243 0.11510 0.12411 0.13301 0.13518 0.13901 0.14344 0.14705 0.14889 0.15233 0.15718 0.16047 0.16291 0.16746 0.17058 0.17494 0.17658 0.18057 0.18161 0.18178 0.18385 0.19052 0.19129 0.19716 0.19894 0.20123 0.20131 0.20442 0.21212 0.22209 0.22313 0.22766 0.23403 0.23728 0.24477 0.24593 0.24651 0.24774 0.25334 0.26283 0.27074 0.27590 0.28148 0.28183 0.28423 0.29038 0.30413 0.30655 0.30793 0.31121 0.31357 0.31704 0.32865 0.33448 0.33565 0.34244 0.35089 0.35458 0.35872 0.37895 0.38278 0.38548 0.39081 0.39729 0.41878 0.42006 0.42965 0.43222 0.45272 0.45587 0.46334 0.47646 0.47681 0.49056 0.49876 0.50310 0.50984 0.51312 0.51657 0.52270 0.54096 0.54776 0.55222 0.56130 0.58589 0.60011 0.65625 0.67769 0.72325 0.77537 0.82061 0.83827 0.84550 0.85009 0.86675 0.89239 0.89724 0.92157 0.93457 0.95327 0.95748 0.96874 0.97343 0.98680 0.98693 1.00160 1.00322 1.00482 1.00528 1.02453 1.02457 1.02727 1.06273 1.08402 1.08606 1.08654 1.09426 1.11093 1.12247 1.12415 1.13570 1.14168 1.15158 1.16831 1.17383 1.17846 1.18007 1.18413 1.19299 1.19594 1.20530 1.22901 1.25656 1.30750 1.32983 1.36339 1.40427 1.46331 1.51946 1.57457 1.64604 22.44169 22.50463 22.53212 22.55298 22.58335 22.59368 22.61092 22.63740 22.64199 22.66024 22.67506 22.67877 22.68785 22.69072 22.69456 22.69750 41.53384 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 45 46 47 48 49 O 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 H H H H H -0.205775 -0.385783 -0.383963 -0.371160 -0.382030 -0.380143 -0.372971 -0.522561 -0.353393 -0.517972 0.196383 -0.367950 -0.356886 -0.338983 -0.357016 -0.696606 -0.696170 0.195772 0.195839 0.191761 0.191857 0.187768 0.187659 0.192629 0.192694 0.217331 0.217351 0.188962 0.189085 0.232017 0.232034 0.187921 0.187984 0.230529 0.230409 0.213399 0.213186 0.194586 0.194534 0.181952 0.181900 0.197469 0.197441 0.209814 0.214769 0.209768 0.208686 0.217137 0.208732 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 O C C C C C C C C C C C C C C C C -0.205775 0.005828 -0.000345 0.004267 0.003294 0.054540 0.005076 -0.058510 0.022512 -0.057034 0.196383 0.058635 0.032234 0.024869 0.037894 -0.062255 -0.061614 0.00000 6.71585228e-03 -1.12503545e+00 1.56799568e-03 2.38983275e+02 1.57003534e+00 1.56866344e+02 1.36206623e-02 -5.83368459e-03 1.39301910e+02 -3.5428 -0.0019 0.0013 0.0018 7.2747 17.2543 19.4194 26.2776 35.5348 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6901 19.4197 35.0667 37.7721 48.3834 53.8497 59.9461 69.9760 90.3222 98.7487 103.7069 114.1713 126.2946 131.8073 136.0813 150.5831 157.3527 160.7756 217.6264 223.9320 224.5737 256.0372 279.7758 350.1938 372.5440 402.5619 449.4521 458.3181 464.3362 506.7294 662.3578 694.8477 722.3406 723.2460 727.3226 736.6246 754.1672 781.6205 816.7892 850.1114 850.9773 886.9786 897.5774 901.5526 941.9280 966.3028 968.9156 989.1610 1006.0858 1015.9042 1026.8555 1043.3676 1044.6835 1057.6350 1069.3309 1074.8380 1080.9696 1081.5277 1083.6481 1098.4852 1123.3993 1127.8396 1138.4616 1183.2820 1195.9998 1209.3178 1210.6508 1238.1303 1238.4341 1245.5205 1255.9560 1270.3475 1272.2583 1279.6539 1285.0175 1288.4113 1290.0563 1295.3665 1297.9270 1298.7091 1301.2214 1308.2153 1329.5529 1346.7523 1351.1814 1354.6862 1357.6352 1359.0112 1360.7371 1388.4437 1388.8296 1424.6247 1435.5033 1461.2131 1461.9421 1464.2219 1464.6164 1465.8720 1469.8691 1470.5267 1476.0327 1476.2073 1476.3262 1479.1546 1482.0000 1487.2668 1488.8372 1490.4728 1629.2613 2947.9972 2949.4223 2950.5323 2951.3421 2951.8751 2953.7792 2958.3914 2958.9035 2964.7900 2969.5589 2970.9990 2972.2011 2972.4358 2983.7402 2987.2550 2989.7536 2992.6415 2993.4565 2993.7865 2994.6494 3001.4441 3003.7427 3017.5362 3024.2712 3030.6943 3041.6851 3056.1171 3057.6791 3068.8201 3069.0896 3070.8183 3071.9943 3.9649 4.0665 2.1402 2.1609 2.7458 4.0102 2.7844 1.7931 2.1576 3.7809 1.7699 1.7749 2.2450 2.0125 4.4176 1.9751 2.0289 3.6859 3.7533 1.1307 1.1364 4.2994 3.8117 3.6398 3.1865 3.2110 1.9658 3.0847 3.3235 3.0779 4.7302 1.1551 1.0665 1.0698 1.0852 1.1156 1.1608 1.2022 1.2321 1.2806 4.3034 1.9013 1.2558 1.9740 1.2304 4.9059 1.2222 4.2818 4.1067 1.1250 3.7578 1.0565 2.9436 2.8727 2.6579 2.1659 2.2722 2.1900 2.2062 2.1320 2.8731 2.8447 1.7684 1.8541 1.5963 1.2934 1.5042 1.3141 1.3512 1.3654 1.2596 1.2429 1.3421 1.0359 1.0766 1.0450 1.1139 1.1237 1.3552 1.0893 1.1177 1.4750 1.4640 1.5083 1.6251 1.7027 1.6357 1.6985 1.7180 1.2172 1.2179 1.0759 1.1087 1.0729 1.0719 1.0687 1.0666 1.0743 1.0705 1.0792 1.0428 1.0791 1.0425 1.0682 1.0861 1.0929 1.0897 1.0969 7.9754 1.0596 1.0589 1.0585 1.0588 1.0589 1.0592 1.0603 1.0594 1.0589 1.0586 1.0549 1.0366 1.0406 1.0961 1.0974 1.0964 1.0988 1.0996 1.0604 1.0602 1.0974 1.1020 1.1042 1.1028 1.1048 1.1046 1.1032 1.1033 1.1007 1.1009 1.0993 1.0992 0.0008 0.0009 0.0016 0.0018 0.0038 0.0069 0.0059 0.0052 0.0104 0.0217 0.0112 0.0136 0.0211 0.0206 0.0482 0.0264 0.0296 0.0561 0.1047 0.0334 0.0338 0.1661 0.1758 0.2630 0.2606 0.3066 0.2340 0.3818 0.4222 0.4656 1.2227 0.3286 0.3279 0.3297 0.3382 0.3567 0.3890 0.4327 0.4843 0.5453 1.8361 0.8813 0.5961 0.9453 0.6432 2.6989 0.6760 2.4683 2.4491 0.6841 2.3345 0.6776 1.8928 1.8933 1.7906 1.4743 1.5643 1.5093 1.5264 1.5157 2.1363 2.1320 1.3504 1.5296 1.3453 1.1145 1.2990 1.1869 1.2210 1.2480 1.1707 1.1817 1.2799 0.9994 1.0474 1.0221 1.0923 1.1109 1.3451 1.0825 1.1150 1.4873 1.5248 1.6118 1.7481 1.8411 1.7763 1.8482 1.8742 1.3825 1.3841 1.2866 1.3461 1.3497 1.3498 1.3499 1.3480 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0.5093 0.4786 1.0386 1.6551 12.1304 1.5007 12.6308 4.6135 3.9237 1.2609 19.4357 35.6156 83.2490 12.4520 10.3195 2.3437 14.0488 1.8397 0.4022 21.2454 3.3751 62.7467 180.4495 65.7234 39.0465 21.9558 0.6891 1.4662 0.5289 7.7728 0.3863 5.7175 62.9657 12.6086 0.2663 2.8240 13.7595 0.0118 157.7019 1.3107 134.5305 89.8722 126.9979 55.8221 53.2934 8 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 1 1 1 1 1 0.00 0.00 0.07 0.00 -0.01 0.13 0.00 0.00 0.10 0.00 -0.01 0.16 0.00 0.00 0.05 0.00 -0.01 0.15 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 0.09 0.00 0.00 -0.03 0.00 0.01 -0.14 0.00 0.00 -0.08 0.00 0.01 -0.16 0.00 0.01 -0.22 0.00 0.01 -0.21 0.02 0.00 0.13 -0.02 -0.01 0.13 0.03 0.01 0.11 -0.03 -0.02 0.11 -0.01 -0.02 0.17 0.01 0.01 0.17 0.04 0.00 0.04 -0.04 -0.01 0.04 0.00 -0.02 0.14 0.00 0.00 0.14 0.04 0.01 0.00 -0.04 -0.01 0.00 0.02 -0.04 0.18 -0.02 0.03 0.18 0.04 0.01 -0.08 -0.05 0.00 -0.08 0.04 -0.02 0.07 -0.04 0.02 0.07 0.04 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