Gaussian 09 GINC-KIMIK2110 CBGUSER 000030949 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2187999999998 0 1 AuxInfo=1/0/N:14,15,12,13,9,10,23,21,22,19,20,11,6,7,8,18,17,16,3,4,5,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,20.2,21.2/rA:51ONNN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s2;s2;s6;s7;s3s8;s9;s10;s12;s13;s1s3s4;s4s5;s17;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4636.inp" -scrdir="/scratch/" chk=000030949.chk nprocshared=8 mem=21GB #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 000030949 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R49 R50 R51 R52 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 18 18 19 19 20 20 21 21 22 22 23 5 16 6 7 8 11 16 46 16 17 17 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 34 35 14 36 37 15 38 39 40 41 42 43 44 45 18 19 20 21 47 22 48 23 49 23 50 51 1.4006 1.3589 1.4639 1.4581 1.464 1.4436 1.3645 1.0166 1.3091 1.3644 1.3363 1.5277 1.0955 1.0984 1.5277 1.0956 1.0984 1.5233 1.0992 1.0948 1.5292 1.0977 1.0952 1.5291 1.0979 1.0948 1.0942 1.0975 1.5204 1.0962 1.0963 1.5204 1.0962 1.0963 1.0946 1.0945 1.0947 1.0947 1.0945 1.0947 1.4346 1.3949 1.395 1.3949 1.0871 1.3949 1.0873 1.3948 1.0861 1.3949 1.0861 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|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 5 6 6 7 11 11 16 16 1 2 2 2 9 9 24 2 2 2 10 10 26 2 2 2 11 11 28 6 6 6 12 12 30 7 7 7 13 13 32 3 3 3 8 8 34 9 9 9 14 14 36 10 10 10 15 15 38 12 12 12 40 40 41 13 13 13 43 43 44 1 1 3 4 4 5 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 2 2 3 3 3 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 7 8 8 16 46 46 17 17 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 8 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 3 4 4 5 18 18 19 20 20 21 47 47 22 48 48 23 49 49 23 50 50 22 51 51 106.0744 110.6225 110.2948 110.6106 124.2015 116.4357 119.3519 101.3667 102.6133 110.3291 111.7155 111.1766 106.818 110.7512 105.8896 110.3302 111.5931 111.2445 106.8755 110.6282 106.0088 110.3757 111.2067 111.6594 110.6931 107.485 105.2563 111.1874 109.6356 111.4004 109.2357 108.4163 106.8455 111.1845 109.6009 111.7857 109.1988 108.1739 106.7665 109.6266 107.6353 110.2785 111.8397 110.8188 106.5577 111.5113 109.9103 109.8538 109.178 109.0414 107.2433 111.5085 109.9116 109.8586 109.1802 109.0273 107.2521 111.0311 110.2508 110.992 108.0628 108.3141 108.0831 111.0314 110.2612 110.9853 108.06 108.309 108.087 116.1606 114.167 129.6724 115.7786 121.673 122.5484 120.0024 120.0029 119.9947 120.0051 122.0833 117.9116 119.9965 121.7547 118.2489 119.9989 120.0336 119.9675 120.0046 120.0168 119.9786 120.0002 119.9987 120.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 16 16 16 46 46 46 11 11 46 46 17 17 16 16 1 1 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 4 4 5 5 17 17 20 20 17 17 19 19 18 18 47 47 18 18 48 48 19 19 49 49 20 20 50 50 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 3 4 4 4 4 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 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 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 17 3 4 9 24 25 9 24 25 10 26 27 10 26 27 11 28 29 11 28 29 8 34 35 8 34 35 1 4 1 4 1 3 5 18 4 18 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 3 34 35 3 34 35 3 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 19 20 19 20 21 47 21 47 22 48 22 48 23 49 23 49 23 50 23 50 22 51 22 51 21 51 21 51 0.0364 179.973 -0.034 79.9941 -161.3419 -43.2863 -157.3101 -38.6461 79.4095 -159.995 -41.3366 76.8338 77.4934 -163.8482 -45.6778 78.9347 -44.3254 -161.5695 -158.3625 78.3774 -38.8667 -81.3194 156.8238 40.9588 97.4665 -24.3903 -140.2553 179.9961 0.0044 1.2433 -178.7484 0.015 -179.9932 0.0113 -179.9467 -0.0308 179.9269 179.1349 58.2408 -59.8126 57.5212 -63.3729 178.5737 -57.3376 -178.2317 63.715 179.1353 58.3124 -59.8581 57.6341 -63.1889 178.6407 -57.3352 -178.1581 63.6714 178.8315 -61.8652 56.8759 -57.6103 61.693 -179.5659 56.8398 176.1431 -65.1158 178.55 -60.2316 57.5422 -60.3212 60.8972 178.671 55.7623 176.9808 -65.2455 178.554 -60.2257 57.5624 -60.3869 60.8334 178.6216 55.4499 176.6702 -65.5416 -60.4372 179.832 60.101 177.919 58.1883 -61.5428 61.0435 -58.6873 -178.4183 -60.4165 179.8492 60.111 177.9384 58.2041 -61.5342 61.0589 -58.6753 -178.4136 179.9559 -0.0399 0.0008 -179.9951 -179.9846 0.0021 0.0113 179.9979 179.9915 0.026 -0.0043 -179.9699 -0.0091 179.9937 -179.9963 0.0065 -0.0048 -179.9813 179.9619 -0.0146 0.0 179.9977 179.9972 -0.0051 0.0069 -179.9907 179.9835 -0.0142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 306 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 15260 LenP2D= 45846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.69D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00353 0.00380 0.00400 0.00403 0.00445 0.00497 0.00633 0.00852 0.01050 0.01143 0.01300 0.01583 0.01754 0.01994 0.02095 0.02128 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02159 0.02163 0.02327 0.02521 0.03550 0.03566 0.03571 0.03600 0.04118 0.04346 0.04396 0.04647 0.04824 0.04845 0.04874 0.04885 0.05357 0.05534 0.05544 0.05550 0.05569 0.05622 0.05629 0.05645 0.05878 0.08366 0.08396 0.08415 0.08423 0.09126 0.09454 0.09556 0.09582 0.12173 0.12217 0.12241 0.12253 0.12736 0.12926 0.12959 0.13185 0.15413 0.15968 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16045 0.16063 0.16162 0.18903 0.19808 0.21039 0.21434 0.21886 0.21911 0.21971 0.21991 0.22015 0.22051 0.22138 0.22664 0.23178 0.23843 0.24917 0.25083 0.26493 0.27607 0.29134 0.29497 0.29605 0.29879 0.30249 0.30328 0.30743 0.31758 0.33297 0.33672 0.33872 0.33927 0.33973 0.33979 0.34062 0.34101 0.34103 0.34112 0.34143 0.34208 0.34219 0.34244 0.34267 0.34280 0.34286 0.34297 0.34314 0.34343 0.34392 0.34868 0.35126 0.35204 0.35260 0.35269 0.35404 0.35481 0.35649 0.37613 0.37979 0.39082 0.41228 0.42213 0.42437 0.43162 0.44917 0.46489 0.46513 0.46654 0.48180 0.51521 0.53077 0.56411 0.67262 RFO step: Lambda=-8.89011864D-08. 1 2 0.00172332 0.00000084 0.00000051 0.00000012 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 R49 R50 R51 R52 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 2.82201 2.66315 2.80312 2.80507 2.79159 2.79426 2.56559 1.92568 2.53178 2.65908 2.56960 2.91827 2.09404 2.11718 2.91827 2.09092 2.11702 2.93155 2.10572 2.08720 2.92134 2.09321 2.09515 2.92148 2.09343 2.09587 2.08710 2.08575 2.91787 2.09702 2.09675 2.91782 2.09691 2.09658 2.09080 2.08910 2.09058 2.09200 2.08930 2.09046 2.78205 2.68540 2.68231 2.66325 2.06929 2.66609 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-3.14141 1.04038 3.10731 1.01091 -1.09048 1.08099 -1.01541 -3.11680 3.12470 -0.01537 -0.01076 3.13235 -3.13971 0.00140 0.00037 3.14148 3.13913 -0.00498 -0.00097 3.13811 0.00059 -3.14154 -3.14052 0.00054 0.00062 3.14119 -3.13839 0.00219 -0.00094 3.14124 3.14119 0.00018 0.00034 3.14135 -3.14024 0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000014 0.009515 0.001723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.140374e-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 R49 R50 R51 R52 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 18 18 19 19 20 20 21 21 22 22 23 5 16 6 7 8 11 16 46 16 17 17 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 34 35 14 36 37 15 38 39 40 41 42 43 44 45 18 19 20 21 47 22 48 23 49 23 50 51 1.4933 1.4093 1.4833 1.4844 1.4772 1.4787 1.3577 1.019 1.3398 1.4071 1.3598 1.5443 1.1081 1.1204 1.5443 1.1065 1.1203 1.5513 1.1143 1.1045 1.5459 1.1077 1.1087 1.546 1.1078 1.1091 1.1044 1.1037 1.5441 1.1097 1.1096 1.544 1.1096 1.1095 1.1064 1.1055 1.1063 1.107 1.1056 1.1062 1.4722 1.4211 1.4194 1.4093 1.095 1.4108 1.0946 1.4163 1.0956 1.4146 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 6 7 11 11 16 16 1 2 2 2 9 9 24 2 2 2 10 10 26 2 2 2 11 11 28 6 6 6 12 12 30 7 7 7 13 13 32 3 3 3 8 8 34 9 9 9 14 14 36 10 10 10 15 15 38 12 12 12 40 40 41 13 13 13 43 43 44 1 1 3 4 4 5 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 2 2 3 3 3 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 7 8 8 16 46 46 17 17 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 8 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 3 4 4 5 18 18 19 20 20 21 47 47 22 48 48 23 49 49 23 50 50 22 51 51 105.2993 114.8249 114.5113 114.285 121.1416 120.9173 117.9268 103.4448 102.3718 113.3746 107.8988 111.5751 108.2592 109.2251 106.1957 112.8329 108.0172 111.4646 108.7034 109.1871 106.3902 110.4647 112.3151 109.8202 109.6002 107.4738 106.9942 112.6397 108.4732 109.9101 110.1732 109.1241 106.3254 112.6177 108.5377 109.798 110.14 109.1503 106.4071 113.0245 107.9345 109.2754 110.4866 108.0454 107.9562 112.7112 109.341 109.3933 109.45 109.5047 106.2328 112.7195 109.4776 109.275 109.4506 109.4243 106.2889 110.9451 111.5287 110.9928 107.8057 107.5684 107.8306 110.8188 111.5395 111.0592 107.8008 107.5564 107.8988 118.1562 113.2595 128.582 115.6241 122.2215 122.1536 121.031 119.2888 119.6802 119.9534 119.3254 120.7212 120.0931 118.6497 121.257 120.3016 119.7276 119.9709 120.169 119.7724 120.0585 119.8026 120.0634 120.1339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 5 5 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 16 16 16 46 46 46 11 11 46 46 17 17 16 16 1 1 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 4 4 5 5 17 17 20 20 17 17 19 19 18 18 47 47 18 18 48 48 19 19 49 49 20 20 50 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 3 4 4 4 4 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 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 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 17 3 4 9 24 25 9 24 25 10 26 27 10 26 27 11 28 29 11 28 29 8 34 35 8 34 35 1 4 1 4 1 3 5 18 4 18 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 3 34 35 3 34 35 3 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 19 20 19 20 21 47 21 47 22 48 22 48 23 49 23 49 23 50 23 50 22 51 22 51 21 51 21 -0.0669 179.4208 -0.0813 76.6518 -163.462 -47.1731 -148.1981 -28.3118 87.9771 -151.6474 -31.4608 85.0732 73.1005 -166.7129 -50.1788 94.4962 -28.2014 -147.1327 -130.1093 107.1931 -11.7382 -73.6742 163.8291 46.6699 104.9193 -17.5775 -134.7367 -179.2188 0.1961 2.147 -178.4381 0.188 -179.2504 -0.2458 -179.9238 0.1946 179.8728 -179.5128 58.2595 -57.6023 60.8065 -61.4211 -177.283 -54.4144 -176.6421 67.4961 -176.1957 61.5878 -54.3469 64.0123 -58.2042 -174.1389 -51.6611 -173.8775 70.1877 177.1931 -61.7457 56.1493 -58.5371 62.5241 -179.5809 57.3983 178.4594 -63.6455 -179.491 -57.5213 58.4322 -58.2269 63.7428 179.6963 58.1549 -179.8754 -63.9219 179.8712 -58.0553 57.9757 -58.8207 63.2529 179.2838 57.6562 179.7298 -64.2393 -59.5428 -179.7402 59.9985 178.549 58.3517 -61.9096 62.4712 -57.7261 -177.9875 -59.9159 -180.0286 59.571 177.9953 57.8826 -62.5178 61.8952 -58.2174 -178.6179 179.0135 -0.9009 -0.6436 179.442 -179.8933 0.0793 0.0208 179.9933 179.8604 -0.2885 -0.0552 179.7959 0.0337 -179.9982 -179.9384 0.0297 0.0351 179.9758 -179.8121 0.1286 -0.0539 179.98 179.9781 0.012 0.0194 179.9854 -179.9211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 288.2187999999998 AuxInfo=1/0/N:14,15,12,13,9,10,23,21,22,19,20,11,6,7,8,18,17,16,3,4,5,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,20.2,21.2/rA:51ONNN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s2;s2;s6;s7;s3s8;s9;s10;s12;s13;s1s3s4;s4s5;s17;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3603278 0.1022157 0.0845200 -10.02840 -9.95923 -9.93856 -9.91542 -9.91362 -9.91204 -9.90799 -9.90126 -9.89984 -9.89969 -9.89879 -9.89871 -9.88661 -9.88242 -9.88183 -9.87730 -9.87678 -9.87217 -1.10114 -0.89863 -0.88199 -0.85445 -0.79882 -0.77800 -0.72609 -0.71781 -0.69840 -0.68538 -0.67771 -0.66094 -0.63306 -0.60135 -0.59690 -0.57041 -0.56413 -0.55029 -0.53735 -0.52476 -0.51797 -0.51526 -0.50329 -0.46298 -0.45917 -0.45127 -0.43673 -0.42649 -0.42280 -0.41899 -0.40611 -0.40080 -0.39592 -0.38957 -0.38418 -0.37573 -0.37217 -0.36420 -0.36303 -0.35758 -0.35607 -0.34334 -0.33818 -0.33251 -0.32182 -0.30788 -0.30648 -0.30377 -0.30189 -0.29947 -0.29628 -0.29161 -0.28923 -0.28317 -0.27992 -0.27404 -0.27384 -0.26982 -0.23918 -0.22763 -0.22418 -0.19722 -0.16689 -0.06623 -0.03294 -0.01063 0.03298 0.03888 0.05280 0.07698 0.07728 0.08659 0.09676 0.10036 0.10140 0.10781 0.11097 0.11224 0.12059 0.12861 0.13598 0.13693 0.14301 0.14508 0.14897 0.15217 0.15605 0.15959 0.16198 0.16480 0.17171 0.17523 0.17715 0.18002 0.18263 0.18472 0.18622 0.18844 0.19699 0.20015 0.20252 0.21029 0.21131 0.21823 0.22267 0.22699 0.22955 0.23671 0.23928 0.24727 0.25229 0.25329 0.25723 0.26454 0.26879 0.27238 0.27498 0.27745 0.27989 0.28066 0.28329 0.29124 0.29690 0.31222 0.31438 0.31777 0.32252 0.32697 0.33058 0.33248 0.33493 0.33736 0.34414 0.34962 0.35490 0.35702 0.37304 0.38016 0.38602 0.38899 0.39214 0.39474 0.39990 0.40249 0.40608 0.41809 0.42364 0.43065 0.43184 0.43614 0.43989 0.44568 0.45344 0.45956 0.46981 0.47963 0.48168 0.49393 0.49679 0.49906 0.51344 0.52361 0.52609 0.53286 0.54017 0.55560 0.56995 0.57490 0.57744 0.59831 0.61004 0.61710 0.63876 0.65075 0.65935 0.67266 0.67783 0.69204 0.69712 0.71505 0.73740 0.75007 0.75878 0.78265 0.79722 0.84217 0.84674 0.85447 0.87094 0.88272 0.88804 0.90230 0.91026 0.92446 0.94082 0.95155 0.95599 0.96561 0.96871 0.97639 0.98330 0.99893 1.00886 1.01788 1.02461 1.03183 1.04048 1.05233 1.05801 1.08467 1.09215 1.09752 1.10441 1.11693 1.12427 1.13004 1.13398 1.15005 1.16424 1.17851 1.18409 1.19708 1.20170 1.21152 1.23750 1.25106 1.27269 1.28542 1.29848 1.32821 1.34017 1.37085 1.39608 1.44978 1.49941 1.50454 1.51305 1.51950 1.59038 1.75052 22.30720 22.45467 22.50015 22.52001 22.53194 22.54416 22.56534 22.59931 22.61552 22.61995 22.64826 22.66476 22.66872 22.68667 22.69373 22.69913 22.71808 22.80933 31.47513 31.48760 31.56584 31.57506 41.49897 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 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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 50 H 1S 2S 51 H 1S 2S 1 -3.7111 0.3473 0.3458 3.7434 -132.4830 -134.9362 -142.5263 14.3185 -5.3876 -0.6519 4.1655 1.7123 -5.8778 14.3185 -5.3876 -0.6519 151.6821 -35.7248 2.2624 -1.0510 27.2659 2.5723 20.7721 -7.5454 -12.3032 -4.8253 -12515.3192 -3397.2038 -691.1621 187.5484 -109.8337 133.7001 -40.2852 -32.9238 -20.0298 -2757.7766 -2422.2428 -682.9314 -34.7207 -86.6265 14.6357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2187999999998 AuxInfo=1/0/N:14,15,12,13,9,10,23,21,22,19,20,11,6,7,8,18,17,16,3,4,5,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,20.2,21.2/rA:51ONNN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s2;s2;s6;s7;s3s8;s9;s10;s12;s13;s1s3s4;s4s5;s17;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3799286 0.1072216 0.0857378 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= 268 269 269 269 269 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 15409 LenP2D= 46454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 9.38D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 270 270 270 270 270 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -995.047260806902 -995.144890897485 -0.097630090583 -995.428090886887 -0.283199989402 -994.635296636546 0.792794250342 -995.436275251895 -0.800978615350 -995.531765834814 -0.095490582919 -995.535143332104 -0.003377497290 -995.535568752396 -0.000425420293 -995.535624231004 -0.000055478608 -995.535542719183 0.000081511821 -995.535542463610 0.000000255573 -995.535543133051 -0.000000669441 -995.535543198176 -0.000000065125 -995.535543259190 -0.000000061014 -995.535543261939 -0.000000002749 -995.535543262197 -0.000000000257 -995.535543262235 -0.000000000039 -995.535543262 17 9.922602156789e+02 -6.027676733500e+03 2.184230358124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290213. IVT= 268044 IEndB= 268044 NGot= 2818572288 MDV= 1976101884 LenX= 1976101884 LenY= 1976019647 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46007011e+00 1.36649658e-01 1.36052903e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012166936 -0.040650130 0.017755864 0.001513755 -0.007476949 0.001114574 0.010619237 -0.014607955 0.001045994 -0.019980681 0.019882678 -0.012290126 0.044012980 -0.001349660 0.007914725 -0.007480790 0.002712840 -0.014787041 0.008196629 0.013835702 -0.009591063 0.001992349 0.003652374 -0.006672977 -0.006654801 -0.007363636 0.003071474 -0.003652582 0.007905067 0.005814269 0.001015582 0.004539990 -0.004472182 0.000252592 0.003432956 -0.001653195 0.002665723 -0.000969043 -0.001888611 -0.005841113 -0.002342779 -0.001308596 0.000914686 0.006084065 0.001617056 -0.060813533 -0.014915520 -0.001633624 0.022455037 0.014023030 -0.004043662 0.002150592 -0.002316219 0.001417782 0.018795244 -0.004363340 0.005136322 -0.009813002 0.013264682 -0.007810148 0.007973205 -0.003321149 0.002865858 -0.002644657 0.007375556 -0.003956780 0.009368749 0.010737877 -0.003769421 0.004898961 -0.006322808 -0.001356834 -0.006629311 0.000933953 0.012159199 -0.007124167 -0.001296792 -0.003103763 0.001770297 -0.000443018 0.014124804 -0.002981892 -0.008821692 0.010423505 0.003235401 0.005900771 -0.002238761 0.004578458 -0.000014780 -0.004106251 0.000323599 0.007789568 0.001448733 -0.001548081 -0.001793903 -0.005611824 0.006688188 -0.004695865 0.000531890 -0.005692058 -0.003563244 -0.001125423 0.001246312 0.005295708 -0.001439502 0.001828571 -0.008172254 -0.000014425 -0.002111027 -0.000925238 0.008092004 -0.008013371 0.002404947 -0.000218818 -0.001056469 -0.001339210 0.008265128 -0.001793747 0.007059110 0.000389712 -0.007616385 -0.002271206 -0.001690400 0.001765015 0.000370299 -0.007103737 0.006913601 -0.002163210 0.000678877 0.001652933 0.007680741 0.002060689 0.000605687 0.001437575 -0.007197886 0.007359760 -0.002789255 0.002575512 -0.003957831 -0.006183876 0.002367636 -0.005888133 -0.004626926 0.001169635 0.006077874 -0.001300485 0.001597206 -0.002126716 0.005267492 -0.002936500 0.004716267 0.004813163 -0.001616898 0.060813533 0.009657152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -995.562159352736 -995.562173639659 -0.000014286923 -995.562173247160 0.000000392499 -995.562173742460 -0.000000495300 -995.562173754090 -0.000000011630 -995.562173757121 -0.000000003031 -995.562173757537 -0.000000000416 -995.562173757576 -0.000000000040 -995.562173757591 -0.000000000015 -995.562173758 9 9.905095040160e+02 -6.023751227168e+03 2.183467551395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290213. IVT= 268044 IEndB= 268044 NGot= 2818572288 MDV= 1976101884 LenX= 1976101884 LenY= 1976019647 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.841672 -14.049460 -14.045255 -14.003967 -13.986517 -10.030580 -9.969108 -9.943095 -9.924947 -9.921824 -9.919678 -9.915059 -9.910309 -9.908606 -9.908556 -9.907957 -9.907180 -9.893710 -9.889151 -9.888481 -9.883106 -9.882481 -9.880442 -1.045784 -0.890671 -0.858886 -0.835308 -0.787514 -0.768950 -0.718284 -0.710466 -0.690871 -0.681886 -0.675923 -0.655653 -0.629239 -0.593965 -0.588789 -0.569455 -0.559661 -0.545508 -0.527267 -0.521970 -0.515542 -0.507607 -0.496011 -0.459297 -0.447667 -0.437046 -0.426349 -0.424675 -0.419619 -0.412158 -0.400563 -0.398337 -0.388648 -0.385479 -0.380638 -0.374415 -0.370839 -0.363583 -0.358941 -0.355730 -0.354052 -0.337920 -0.334717 -0.329913 -0.314909 -0.312754 -0.312410 -0.303363 -0.301558 -0.296929 -0.291426 -0.290212 -0.286312 -0.283588 -0.281414 -0.278653 -0.276716 -0.272315 -0.236179 -0.228908 -0.224326 -0.200967 -0.159116 -0.074030 -0.039101 -0.019711 -0.006871 0.028247 0.045190 0.062533 0.070810 0.081415 0.085673 0.088585 0.094568 0.100239 0.106595 0.111718 0.114137 0.115574 0.127229 0.128956 0.133240 0.138772 0.140462 0.143142 0.152081 0.152484 0.156557 0.158664 0.162592 0.164737 0.170770 0.172828 0.174715 0.176865 0.180368 0.184935 0.189124 0.191612 0.199309 0.199841 0.206359 0.211265 0.213859 0.220640 0.223432 0.229994 0.232194 0.236553 0.243652 0.246353 0.249327 0.254590 0.265143 0.266303 0.269274 0.272593 0.274277 0.276125 0.288121 0.290702 0.296063 0.299131 0.311261 0.312176 0.318529 0.322556 0.328757 0.334387 0.336065 0.338870 0.340825 0.344465 0.354749 0.357300 0.370993 0.375553 0.382709 0.384580 0.385112 0.389290 0.390015 0.393810 0.401995 0.408720 0.410870 0.415744 0.421482 0.426457 0.429156 0.441082 0.445112 0.449106 0.453984 0.461592 0.470665 0.478989 0.487865 0.493875 0.497071 0.505940 0.507136 0.513836 0.524858 0.553397 0.555645 0.564866 0.576341 0.579828 0.601677 0.607585 0.625728 0.631014 0.644924 0.651451 0.668838 0.680143 0.695546 0.701490 0.731288 0.739835 0.752966 0.788788 0.795876 0.822159 0.842539 0.853064 0.865974 0.875168 0.887651 0.895948 0.910346 0.932186 0.934612 0.947188 0.954434 0.964770 0.972646 0.978753 0.981795 0.989110 0.994154 1.008088 1.023411 1.029999 1.041823 1.048221 1.074510 1.077040 1.085188 1.091932 1.103988 1.108210 1.112778 1.127755 1.136620 1.145466 1.158507 1.168575 1.183400 1.189793 1.202970 1.215419 1.232732 1.242857 1.267427 1.273689 1.291520 1.306685 1.348183 1.370566 1.394915 1.426666 1.475107 1.482255 1.498252 1.530479 1.577843 1.728932 22.297000 22.436928 22.487745 22.508353 22.520919 22.528640 22.563703 22.587359 22.605532 22.620981 22.632747 22.648523 22.657537 22.675147 22.682259 22.694225 22.695919 22.780928 31.469057 31.480513 31.557088 31.566264 41.491883 29.116011 22.045988 22.047616 22.045736 22.049229 15.954729 15.952156 15.958383 15.953883 15.957815 15.958613 15.958525 15.956146 15.954926 15.956092 15.954811 15.954200 15.959063 15.958985 15.957656 15.957743 15.957357 15.957482 2.279150 1.991021 2.216206 1.729647 1.817115 1.868329 1.346908 1.382420 1.597391 1.636325 1.634700 1.410032 1.524742 1.676261 1.600319 1.438102 1.550314 1.497399 1.669783 1.504329 1.265370 1.248440 1.532079 1.294226 1.374938 1.113399 1.266401 1.154776 1.467329 0.986587 1.367607 1.250308 1.367829 1.175397 1.207264 1.193614 1.066902 1.183270 1.869324 1.168883 1.251985 1.104905 1.165995 1.180329 1.149585 1.166711 1.514000 1.376811 1.155075 1.325223 1.191347 1.404442 1.444927 1.409933 1.565029 1.799399 1.387946 1.128311 1.973408 1.159827 1.398871 1.829070 1.724042 1.743105 1.397662 2.021708 2.912427 1.894897 1.387182 1.067290 1.421908 1.123698 1.164952 1.159528 1.210623 1.676326 1.051371 1.256223 1.733630 1.285425 1.155393 1.588897 1.149307 1.139535 1.208338 1.226686 1.332615 1.226816 1.076949 1.369721 1.156445 1.250970 1.245116 1.324098 1.203292 0.966333 1.267207 1.307766 1.480195 1.260224 1.379714 1.293675 1.350672 1.416627 1.354837 1.479451 1.303045 1.367344 1.282813 1.523707 1.469031 1.474650 1.456984 1.480967 1.570983 1.340751 1.361886 1.350775 1.509365 1.383276 1.437178 1.560976 1.516095 1.354659 1.502835 1.631938 1.520167 1.502760 1.549222 1.435704 1.635163 1.505402 1.842174 1.802535 1.728576 1.711527 1.808138 2.152926 1.965786 1.562603 1.605989 1.705537 2.107187 1.911807 1.886004 2.145618 2.080186 1.987954 2.065735 2.171166 2.145826 2.315361 2.174008 2.066402 1.829001 2.148836 2.079166 2.341525 2.383366 1.688919 2.203074 2.541243 2.576734 2.043087 2.134571 1.869203 1.972493 2.226121 2.111623 2.089988 2.023679 2.175508 2.586526 2.583987 2.190238 1.986813 2.214626 2.146047 2.279679 2.437265 2.521971 2.451161 2.481089 2.485179 2.508087 2.522907 2.575332 2.838642 2.924095 2.676449 2.582985 2.818446 2.958170 2.791949 2.705780 2.914292 2.980295 2.882365 2.889572 2.908963 2.978532 2.912849 2.935538 2.868992 2.583701 2.911408 2.802880 2.799691 2.708014 2.638642 2.697056 2.620097 2.644970 2.660449 2.620003 2.625283 2.631051 2.703166 2.841340 2.573299 2.823458 2.604855 2.607461 2.624786 2.771837 2.731659 2.870406 2.860741 2.854060 2.693966 3.256523 3.603391 2.948575 3.466064 2.868042 3.063644 3.342771 3.857098 3.746218 5.263412 57.410505 57.399744 57.409141 57.411177 57.415397 57.410888 57.404498 57.401036 57.403433 57.399207 57.391504 57.385321 57.387661 57.377594 57.384910 57.389399 57.391206 57.380908 80.067551 80.072541 80.070928 80.069495 105.842137 9.905095040160D+02 PT6444.900S Mon May 1 13:32:07 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 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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|50 H 1S|2S|51 H 1S|2S 1.13264 0.85894 0.97787 0.91577 0.93185 1.15232 1.25436 0.19961 0.36878 0.45608 1.15930 0.83101 0.81845 0.75806 0.89520 0.89864 1.23837 0.03675 0.03288 0.43358 1.15904 0.83130 0.81630 0.69950 0.95030 0.98938 1.19925 0.08957 0.14234 0.45930 1.15975 0.83028 0.88169 0.77031 0.94703 1.03514 0.95138 0.07581 0.19432 0.33399 1.16041 0.82952 0.94228 0.85584 0.85938 0.87211 0.97069 0.17227 0.08919 0.31228 1.17436 0.81418 0.73308 0.63341 0.80764 0.90536 0.90715 0.02898 0.17643 0.17997 1.17436 0.81418 0.73237 0.63770 0.92517 0.79620 0.89994 0.15674 0.05455 0.18101 1.17433 0.81420 0.73336 0.63558 0.87138 0.88239 0.87996 0.14132 0.11228 0.13099 1.17431 0.81421 0.72737 0.60182 0.86011 0.90257 0.89104 0.04483 0.17711 0.15592 1.17430 0.81418 0.72584 0.61571 0.89608 0.86777 0.89285 0.13602 0.07927 0.16176 1.17438 0.81414 0.73926 0.63090 0.81828 0.87858 0.92010 0.13791 0.16081 0.13981 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0.51785 0.27978 0.51284 0.30050 0.51434 0.28171 0.51420 0.23110 0.51197 0.28443 0.51474 0.29686 0.51223 0.28425 0.51341 0.27476 0.51483 0.26351 0.50929 0.23208 0.51402 0.29651 0.51369 0.29363 0.51399 0.29691 0.51360 0.29315 0.51078 0.27886 0.51128 0.27275 0.51081 0.27735 0.51260 0.27220 0.51135 0.27341 0.51077 0.27566 0.49073 0.18031 0.51276 0.22257 0.51214 0.22511 0.51577 0.25497 0.51557 0.25757 0.51574 0.25473 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 50 51 O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.248226 -0.102235 -0.336282 -0.179710 -0.063961 -0.360572 -0.372226 -0.375775 -0.349301 -0.363797 -0.414171 -0.340088 -0.340573 -0.692947 -0.701028 0.205242 0.000226 0.332883 -0.350049 -0.361876 -0.226577 -0.227638 -0.236127 0.195092 0.185690 0.202364 0.186658 0.203950 0.254702 0.203596 0.188406 0.203524 0.211833 0.221658 0.258638 0.189474 0.192676 0.189094 0.193247 0.210361 0.215971 0.211838 0.215192 0.215236 0.213573 0.328957 0.264673 0.262752 0.229258 0.226865 0.229531 0.00000 -1.49101328e+00 2.66055470e-01 1.19559802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7898 0.6762 0.3039 3.8616 -133.2704 -132.4001 -144.2779 16.6139 -0.6241 1.7107 3.3791 4.2493 -7.6284 16.6139 -0.6241 1.7107 150.8990 -33.8441 -4.7524 1.8236 33.6036 17.3074 22.4789 -18.6085 -9.1564 0.1950 -12192.3668 -3375.0936 -409.1027 -48.3444 -193.2873 -64.1420 -6.2206 -250.6502 -29.0199 -2712.6500 -2321.6012 -677.4948 17.4327 -84.4578 -124.2750 0 -995.5621738 3.964E-9 2.789E-5 2.5122698,3.1592764,-5.6715462,12.352003,-0.4639965,1.2718534 C01 [X(C18H28N4O1)] -1.4910133 0.2660555 0.1195598 @ 0.000089494 -0.000056836 0.000007035 0.000000947 -0.000006889 -0.000022687 0.000043399 -0.000033514 0.000010097 -0.000004768 -0.000131424 0.000021094 -0.000051330 0.000079444 -0.000000653 -0.000008716 0.000006022 0.000024577 -0.000004497 0.000009650 0.000019647 0.000008515 -0.000006479 0.000009896 0.000013177 0.000003411 0.000010809 -0.000002145 -0.000011446 0.000007698 -0.000017364 0.000020736 -0.000018098 -0.000006295 -0.000001556 -0.000001236 0.000003277 0.000002515 0.000006505 0.000008940 0.000006781 0.000008861 -0.000005842 -0.000009286 0.000000899 -0.000085334 0.000218971 -0.000037758 0.000048594 -0.000093345 -0.000011470 -0.000004120 0.000021948 -0.000006365 -0.000028147 -0.000005044 -0.000012422 0.000013824 -0.000028470 0.000002442 0.000006835 -0.000005460 -0.000001680 -0.000007291 -0.000000924 -0.000002599 -0.000001297 -0.000005740 -0.000003196 -0.000006702 0.000012261 -0.000002842 0.000003269 -0.000008206 -0.000007520 0.000007311 -0.000000663 0.000006564 -0.000002438 -0.000004820 -0.000023033 0.000003977 0.000013129 -0.000014950 -0.000000424 -0.000002108 0.000012649 -0.000007387 0.000002093 -0.000000459 -0.000003947 -0.000007705 0.000000189 0.000000133 0.000004447 0.000006235 -0.000002165 -0.000004630 0.000002402 0.000003423 0.000007967 0.000014087 -0.000005754 -0.000007987 -0.000007502 -0.000002156 0.000007610 0.000002269 0.000000617 0.000003054 -0.000002162 0.000007037 0.000001392 0.000002180 0.000001194 0.000001234 -0.000003544 -0.000003994 -0.000002971 0.000005561 0.000002690 0.000002378 0.000004007 -0.000003330 0.000004743 0.000007007 -0.000003206 -0.000000228 -0.000006522 -0.000002404 -0.000003613 0.000005425 0.000006676 0.000001502 0.000010518 -0.000013496 0.000003817 -0.000008964 0.000008219 0.000004249 -0.000004815 0.000003539 0.000008085 0.000001589 -0.000003797 0.000000225 -0.000006915 0.000004857 -0.000004143 -0.000000183 -0.000001598 -0.000004175 -0.000002668 288.2187999999998 AuxInfo=1/0/N:14,15,12,13,9,10,23,21,22,19,20,11,6,7,8,18,17,16,3,4,5,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,20.2,21.2/rA:51ONNN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s2;s2;s6;s7;s3s8;s9;s10;s12;s13;s1s3s4;s4s5;s17;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000030949 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H28N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2187999999998 0 1 AuxInfo=1/0/N:14,15,12,13,9,10,23,21,22,19,20,11,6,7,8,18,17,16,3,4,5,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,20.2,21.2/rA:51ONNN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s2;s2;s6;s7;s3s8;s9;s10;s12;s13;s1s3s4;s4s5;s17;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12294.inp" -scrdir="/scratch/" chk=000030949-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000030949 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000244 0.000054 0.109023 0.024224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.527411e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1854.2120161670 286 664 286 86 86 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 51 51 51 1.00e+00 60 F C18H28N4O 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 0 0 288.2187999999998 AuxInfo=1/0/N:14,15,12,13,9,10,23,21,22,19,20,11,6,7,8,18,17,16,3,4,5,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,20.2,21.2/rA:51ONNN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s2;s2;s6;s7;s3s8;s9;s10;s12;s13;s1s3s4;s4s5;s17;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3799286 0.1072216 0.0857378 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= 18915 NPrTT= 94962 LenC2= 15409 LenP2D= 46454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 9.38D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 269 269 269 270 270 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -995.117348596271 -994.896507192056 0.220841404215 -995.285097811114 -0.388590619058 -993.561119824343 1.723977986771 -995.442042801840 -1.880922977497 -995.497732859978 -0.055690058138 -995.557068513480 -0.059335653503 -995.561462473007 -0.004393959527 -995.561868786841 -0.000406313833 -995.561943314484 -0.000074527644 -995.561947096717 -0.000003782232 -995.562205908830 -0.000258812113 -995.562205352490 0.000000556340 -995.562206314393 -0.000000961903 -995.562206379933 -0.000000065540 -995.562206443630 -0.000000063697 -995.562206448369 -0.000000004738 -995.562206448721 -0.000000000352 -995.562206448707 0.000000000014 -995.562206448719 -0.000000000012 -995.562206449 20 9.905093155338e+02 -6.023750996773e+03 2.183467458624e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290693. IVT= 268524 IEndB= 268524 NGot= 2818572288 MDV= 1976101404 LenX= 1976101404 LenY= 1976019167 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= 41041 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 2818571488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037115. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 4.42D+02 9.90D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.76D+02 2.88D+00. 153 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 8.65D-01 8.94D-02. 153 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 2.64D-04 1.44D-03. 77 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 5.08D-08 1.82D-05. 9 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 7.56D-12 2.99D-07. 2 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.46D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 700 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.596 27.082 247.460 7.552 -6.028 139.915 469.440 30.387 473.869 21.522 -19.492 233.981 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4244.700S Mon May 1 13:41:09 2017 -18.84167 -14.04946 -14.04525 -14.00396 -13.98654 -10.03058 -9.96910 -9.94310 -9.92494 -9.92183 -9.91968 -9.91506 -9.91031 -9.90861 -9.90856 -9.90796 -9.90718 -9.89371 -9.88915 -9.88848 -9.88311 -9.88248 -9.88044 -1.04578 -0.89067 -0.85888 -0.83532 -0.78751 -0.76895 -0.71829 -0.71047 -0.69087 -0.68189 -0.67592 -0.65566 -0.62924 -0.59396 -0.58879 -0.56946 -0.55966 -0.54551 -0.52727 -0.52197 -0.51554 -0.50761 -0.49601 -0.45929 -0.44767 -0.43705 -0.42635 -0.42467 -0.41962 -0.41216 -0.40056 -0.39834 -0.38865 -0.38548 -0.38064 -0.37442 -0.37084 -0.36358 -0.35894 -0.35573 -0.35405 -0.33792 -0.33472 -0.32991 -0.31491 -0.31276 -0.31241 -0.30336 -0.30156 -0.29693 -0.29143 -0.29021 -0.28631 -0.28359 -0.28141 -0.27865 -0.27672 -0.27232 -0.23618 -0.22891 -0.22433 -0.20096 -0.15913 -0.07403 -0.03910 -0.01971 -0.00687 0.02825 0.04519 0.06253 0.07080 0.08141 0.08567 0.08859 0.09456 0.10024 0.10659 0.11171 0.11414 0.11558 0.12723 0.12895 0.13324 0.13877 0.14046 0.14314 0.15208 0.15248 0.15655 0.15866 0.16259 0.16474 0.17077 0.17283 0.17471 0.17686 0.18037 0.18493 0.18912 0.19161 0.19930 0.19984 0.20636 0.21127 0.21385 0.22063 0.22343 0.22999 0.23220 0.23655 0.24365 0.24635 0.24932 0.25458 0.26514 0.26633 0.26928 0.27260 0.27428 0.27612 0.28812 0.29070 0.29608 0.29914 0.31126 0.31218 0.31853 0.32256 0.32877 0.33438 0.33607 0.33885 0.34081 0.34447 0.35475 0.35728 0.37099 0.37556 0.38270 0.38457 0.38512 0.38929 0.39002 0.39380 0.40198 0.40872 0.41087 0.41575 0.42148 0.42646 0.42916 0.44108 0.44510 0.44910 0.45398 0.46158 0.47067 0.47900 0.48786 0.49387 0.49706 0.50594 0.50714 0.51385 0.52487 0.55340 0.55565 0.56487 0.57635 0.57984 0.60167 0.60759 0.62572 0.63102 0.64491 0.65145 0.66883 0.68014 0.69555 0.70149 0.73128 0.73984 0.75297 0.78879 0.79588 0.82213 0.84253 0.85306 0.86597 0.87517 0.88765 0.89595 0.91034 0.93218 0.93461 0.94718 0.95443 0.96477 0.97264 0.97875 0.98180 0.98911 0.99416 1.00809 1.02341 1.03000 1.04181 1.04822 1.07450 1.07704 1.08519 1.09193 1.10398 1.10821 1.11278 1.12776 1.13663 1.14547 1.15852 1.16857 1.18340 1.18979 1.20297 1.21541 1.23272 1.24285 1.26742 1.27368 1.29152 1.30669 1.34818 1.37057 1.39492 1.42667 1.47511 1.48226 1.49826 1.53049 1.57783 1.72895 22.29700 22.43693 22.48774 22.50835 22.52092 22.52863 22.56370 22.58736 22.60553 22.62098 22.63274 22.64852 22.65753 22.67514 22.68226 22.69422 22.69592 22.78093 31.46906 31.48052 31.55707 31.56626 41.49188 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 50 51 O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.248223 -0.102338 -0.336235 -0.179746 -0.063964 -0.360586 -0.372076 -0.375822 -0.349303 -0.363909 -0.414266 -0.340059 -0.340506 -0.692994 -0.701132 0.205199 0.000284 0.332965 -0.350085 -0.361980 -0.226604 -0.227609 -0.236119 0.195093 0.185728 0.202328 0.186657 0.204004 0.254732 0.203617 0.188386 0.203538 0.211859 0.221668 0.258668 0.189475 0.192674 0.189097 0.193235 0.210371 0.215985 0.211848 0.215219 0.215250 0.213597 0.328953 0.264680 0.262796 0.229262 0.226857 0.229529 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N N N C C C C C C C C C C C C C C C C C C -0.248223 -0.102338 -0.007282 -0.179746 -0.063964 0.020235 0.016909 0.082914 0.042700 0.051488 0.066070 0.042089 0.041826 -0.054790 -0.057065 0.205199 0.000284 0.332965 -0.085405 -0.099183 0.002658 -0.000752 -0.006590 0.00000 -1.46495347e+00 3.62918358e-01 1.74780797e-01 3.10596473e+02 2.70816347e+01 2.47460403e+02 7.55192493e+00 -6.02779061e+00 1.39915032e+02 -1.7062 -0.0003 0.0004 0.0010 4.1961 8.7762 9.8262 23.2986 25.6441 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4095 23.2912 25.4692 34.2618 40.2765 41.3757 60.2464 68.7016 82.3375 97.0109 100.0712 106.3786 116.1773 144.2834 167.8699 189.5702 199.0876 220.3921 235.9653 238.4037 266.0880 273.7070 300.5093 322.2303 328.1728 354.8400 375.0386 403.6471 429.4947 436.5466 440.6445 477.7802 483.7055 505.6723 571.5928 614.9171 648.2068 665.5177 699.7200 714.9347 717.8967 731.8410 736.0657 785.7688 786.8232 792.1706 795.5720 800.6927 837.0420 861.7224 894.4716 898.2251 898.8442 926.8869 930.7368 937.9184 943.4313 989.3922 990.4563 1003.0505 1003.8976 1015.5276 1022.6016 1027.1892 1058.4187 1065.9661 1073.3890 1077.4970 1080.5046 1087.5272 1096.7316 1107.2587 1112.0455 1133.5083 1172.4983 1172.9621 1185.3243 1193.2731 1202.9647 1226.4999 1237.5624 1254.7036 1271.3965 1275.5326 1283.1242 1289.7162 1293.3899 1296.2358 1303.1252 1305.7520 1329.2142 1336.8528 1342.6834 1347.2926 1368.5078 1370.3636 1382.7617 1385.0431 1388.3250 1390.8015 1410.3177 1444.1562 1455.6439 1463.6105 1466.4718 1470.0165 1471.0957 1472.9809 1476.5178 1477.9980 1478.9049 1480.3789 1483.9509 1488.5243 1492.2360 1505.1276 1589.3287 1616.7293 1642.8371 2847.9363 2856.3922 2914.1321 2961.2709 2962.0709 2970.9461 2972.9162 2973.2954 2976.6307 2999.4648 3003.4505 3005.7888 3017.3554 3020.7251 3041.0606 3044.0683 3048.6471 3066.3502 3070.1964 3071.3583 3072.4241 3090.3721 3126.2176 3137.3290 3151.2811 3161.2773 3169.4961 3588.8762 4.4194 4.3668 3.9050 4.2194 3.7181 3.5613 1.5706 2.9218 2.2133 4.0343 4.2462 3.1747 2.2590 2.6777 2.2583 2.8073 3.6297 4.1939 1.1483 1.1423 2.6452 4.1452 2.7262 6.3295 5.4227 3.3781 3.3451 2.8375 2.5850 4.9503 1.3472 3.5772 3.6737 3.0470 4.2479 6.4343 6.9902 5.6437 1.9430 4.6509 3.5851 1.0758 1.0742 2.0463 1.6918 1.2718 1.5589 2.1972 4.6339 1.2479 7.8224 1.7446 1.8076 1.2369 1.2748 5.7749 1.4307 4.4577 1.5168 1.3376 3.1819 4.1619 2.5330 3.5661 2.5327 3.7694 2.4924 1.7666 2.0452 2.2598 2.5579 2.3604 2.2435 1.8954 1.1885 1.7679 1.1340 2.0030 2.4097 1.4677 1.4580 1.3366 1.2956 1.3427 1.0832 1.2866 1.3250 1.5193 1.2255 1.2591 1.2798 1.9228 1.5272 1.5047 1.4093 1.3521 1.3713 5.8182 1.2758 1.2345 3.3780 2.2707 1.0907 1.0748 1.0700 1.0765 1.0734 1.6797 1.0465 1.0426 1.0743 1.0685 1.0859 1.0855 1.0913 3.4207 6.3736 6.0975 9.4082 1.0704 1.0703 1.0698 1.0587 1.0587 1.0404 1.0380 1.0570 1.0590 1.0891 1.0975 1.0971 1.0901 1.0603 1.1014 1.1020 1.0916 1.1000 1.1007 1.0999 1.0994 1.1069 1.0851 1.0888 1.0934 1.0958 1.1007 1.0777 0.0002 0.0014 0.0015 0.0029 0.0036 0.0036 0.0034 0.0081 0.0088 0.0224 0.0251 0.0212 0.0180 0.0328 0.0375 0.0594 0.0848 0.1200 0.0377 0.0383 0.1103 0.1830 0.1451 0.3872 0.3441 0.2506 0.2772 0.2724 0.2809 0.5558 0.1541 0.4811 0.5064 0.4590 0.8177 1.4334 1.7305 1.4728 0.5605 1.4006 1.0886 0.3395 0.3429 0.7444 0.6171 0.4702 0.5813 0.8300 1.9129 0.5459 3.6874 0.8293 0.8604 0.6261 0.6506 2.9931 0.7503 2.5710 0.8767 0.7929 1.8893 2.5288 1.5606 2.2169 1.6716 2.5235 1.6919 1.2084 1.4068 1.5747 1.8127 1.7050 1.6347 1.4348 0.9627 1.4331 0.9387 1.6804 2.0546 1.3009 1.3157 1.2398 1.2339 1.2871 1.0508 1.2609 1.3059 1.5040 1.2261 1.2649 1.3323 2.0247 1.6221 1.6093 1.5550 1.4960 1.5449 6.5761 1.4488 1.4069 3.9586 2.7902 1.3617 1.3565 1.3557 1.3706 1.3687 2.1473 1.3443 1.3419 1.3844 1.3797 1.4089 1.4170 1.4318 4.5657 9.4856 9.3903 14.9605 5.1151 5.1451 5.3527 5.4701 5.4729 5.4103 5.4050 5.5057 5.5282 5.7732 5.8330 5.8398 5.8476 5.7003 6.0016 6.0163 5.9774 6.0937 6.1131 6.1129 6.1148 6.2287 6.2483 6.3142 6.3976 6.4521 6.5145 8.1785 0.0083 0.0794 0.0052 0.0862 0.1761 0.0864 0.0950 0.5891 0.7571 0.9791 2.7749 1.6425 0.2411 0.2511 0.3768 0.1319 1.9398 0.6551 0.0655 0.0170 0.3146 2.3518 0.6227 1.6996 0.8359 2.1612 2.5820 0.0623 1.5685 7.2678 126.1737 2.5120 0.2341 2.6588 11.6726 0.1597 3.3030 18.8966 35.8311 55.6246 2.4691 8.7175 9.4042 27.0991 24.6142 3.3709 7.4648 4.7403 6.9515 0.2025 8.7100 12.6563 10.2864 4.4110 2.7099 10.5444 4.4921 0.0431 0.0879 0.5685 4.3927 5.8004 19.7460 2.8188 14.8061 10.8390 4.8091 17.9196 10.8388 57.3360 13.7680 4.6076 0.9741 17.3929 5.1813 24.8598 12.1235 10.3717 9.4240 4.3890 12.6156 2.7949 3.5278 6.5878 0.2436 16.6642 13.7744 16.4225 31.3367 24.6319 2.1229 56.5078 0.3526 0.5462 13.5944 3.9688 15.5602 17.6796 7.2618 8.3241 146.6176 7.2985 17.6793 0.4652 0.3381 1.0206 1.6917 50.9790 13.0745 12.0139 7.6227 3.0466 14.3887 13.5321 11.0380 22.2121 1.9226 49.7292 548.6508 44.5384 141.2494 74.4818 25.4775 20.6707 22.6431 31.7054 58.5086 51.5100 24.1677 7.6462 3.6426 9.8801 31.1100 29.5486 50.0886 26.3380 114.2174 90.8013 53.2854 55.0298 24.0363 0.5029 13.3294 19.3718 17.2836 16.4548 91.3421 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.09 0.00 0.01 0.03 -0.01 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