Gaussian 09 GINC-KIMIK2076 CBGUSER 000226312 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.1635999999998 0 1 AuxInfo=1/0/N:22,20,18,15,12,8,10,13,17,21,16,11,9,14,19,7,6,4,2,1,3,5/CRV:15.3,22.1/rA:53OOOOO1ONCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s8;s2s9;s8;s10;s3s9;s12;s4s11;s7s13;s15;s5s7s14;s18;s6s16;s20;s9;s8;s8;s11;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s18;s7;s20;s20;s21;s21;s1;s2;s3;s22;s22;s22;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30792.inp" -scrdir="/scratch/" chk=000226312.chk nprocshared=4 mem=3800MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226312 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 18 20 20 20 21 21 22 22 22 9 46 11 47 14 48 16 52 19 21 53 17 19 41 10 12 24 25 11 14 23 13 27 28 16 26 15 29 30 17 31 32 19 33 18 34 35 21 36 37 38 20 39 40 22 42 43 44 45 49 50 51 1.4337 0.9726 1.4352 0.9727 1.4212 0.9725 1.4334 0.9726 1.2302 1.425 0.9725 1.4369 1.3873 1.0155 1.5303 1.5306 1.0966 1.0966 1.5383 1.5351 1.0964 1.5331 1.0964 1.0972 1.5358 1.0969 1.5306 1.0969 1.0967 1.5258 1.0974 1.0969 1.5257 1.0954 1.5302 1.0967 1.0966 1.5273 1.0946 1.0951 1.0956 1.5301 1.0972 1.0971 1.5209 1.0966 1.0966 1.0944 1.0936 1.0945 1.0945 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A94 A95 9 11 14 16 21 17 17 19 10 10 10 12 12 24 1 1 1 11 11 14 8 8 8 13 13 27 2 2 2 9 9 16 8 8 8 15 15 29 10 10 10 17 17 31 3 3 3 9 9 19 12 12 12 18 18 34 4 4 4 11 11 21 7 7 7 13 13 37 15 15 15 20 20 39 5 5 7 18 18 18 22 22 42 6 6 6 16 16 44 20 20 20 49 49 50 1 2 3 4 6 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 46 47 48 52 53 19 41 41 12 24 25 24 25 25 11 14 23 14 23 23 13 27 28 27 28 28 9 16 26 16 26 26 15 29 30 29 30 30 17 31 32 31 32 32 9 19 33 19 33 33 18 34 35 34 35 35 11 21 36 21 36 36 13 37 38 37 38 38 20 39 40 39 40 40 7 14 14 22 42 43 42 43 43 16 44 45 44 45 45 49 50 51 50 51 51 107.3277 107.321 107.4844 107.3843 107.0121 123.3383 117.4219 119.2351 111.2064 109.4451 109.5147 109.6825 109.6893 107.2158 106.9547 109.8746 104.9137 115.2234 109.8579 109.4934 113.4301 108.9887 109.214 109.4003 108.8626 106.7279 107.7106 108.0847 105.3802 115.3875 109.5322 110.2298 111.3327 109.4796 109.6396 109.6396 109.4953 107.1607 114.8748 108.6943 108.7942 109.2178 108.2959 106.6535 108.7792 109.1737 106.5068 114.0427 108.4331 109.6314 111.2134 109.6372 109.7138 109.5552 109.4385 107.1948 107.2523 108.2699 105.5661 114.1195 110.783 110.4086 112.6337 107.3353 109.0343 110.2695 109.5688 107.8633 113.3477 109.195 109.3153 109.0555 108.9692 106.746 124.7355 121.1099 114.1428 113.5428 109.3135 109.3242 108.7552 108.8608 106.8253 108.6595 107.0195 108.347 111.6104 111.3965 109.6512 110.8641 110.8738 110.3497 108.2967 108.1823 108.1777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 46 46 46 47 47 47 48 48 48 52 52 52 53 53 53 19 19 19 41 41 41 17 17 41 41 12 12 12 24 24 24 25 25 25 10 10 10 24 24 24 25 25 25 1 1 1 14 14 14 23 23 23 1 1 1 11 11 11 23 23 23 8 8 8 27 27 27 28 28 28 2 2 2 9 9 9 26 26 26 8 8 8 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 3 3 9 9 33 33 12 12 12 34 34 34 35 35 35 4 4 4 11 11 11 36 36 36 15 15 15 39 39 39 40 40 40 18 18 18 42 42 42 43 43 43 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 9 9 9 11 11 11 14 14 14 16 16 16 21 21 21 17 17 17 17 17 17 19 19 19 19 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 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 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 11 14 23 9 16 26 9 19 33 11 21 36 16 44 45 13 37 38 13 37 38 5 14 5 14 13 27 28 13 27 28 13 27 28 15 29 30 15 29 30 15 29 30 2 16 26 2 16 26 2 16 26 3 19 33 3 19 33 3 19 33 17 31 32 17 31 32 17 31 32 4 21 36 4 21 36 4 21 36 18 34 35 18 34 35 18 34 35 7 37 38 7 37 38 7 37 38 5 7 5 7 5 7 20 39 40 20 39 40 20 39 40 6 44 45 6 44 45 6 44 45 22 42 43 22 42 43 22 42 43 49 50 51 49 50 51 49 50 51 -179.6922 -53.9644 63.6475 176.5033 -58.2048 59.6409 171.2653 -63.7168 54.5797 179.1321 -57.2857 60.9547 179.835 -59.508 58.6589 -89.9977 148.4449 31.854 89.2049 -32.3525 -148.9434 -0.0049 178.7517 -179.1938 -0.4372 179.6971 -58.164 58.0848 58.3578 -179.5034 -63.2545 -58.9084 63.2304 179.4793 -178.6896 59.9196 -57.3724 -57.4892 -178.88 63.828 60.018 -61.3728 -178.6648 -52.2061 -173.02 61.9174 -174.6504 64.5357 -60.5269 61.1332 -59.6807 175.2568 56.9071 -65.2029 172.3534 177.7744 55.6644 -66.7794 -57.8182 -179.9283 57.628 -178.0517 59.2708 -56.4978 60.0386 -62.639 -178.4075 -56.2431 -178.9207 65.3108 74.3274 -45.587 -170.9382 -165.0621 75.0235 -50.3277 -40.3613 -160.2758 74.373 -178.6903 59.9967 -57.4726 -57.3929 -178.7058 63.8248 59.9083 -61.4047 -178.874 -61.6942 58.1815 176.7572 60.7015 -179.4228 -60.8471 176.4811 -63.6432 54.9325 -64.3444 116.849 57.5485 -121.2581 179.3337 0.5271 -179.0332 59.1765 -57.2666 -57.6724 -179.4626 64.0943 59.588 -62.2022 -178.6453 62.2858 -55.4933 -178.4299 -178.3728 63.848 -59.0885 -52.8241 -170.6032 66.4603 -178.9027 -57.2797 59.3307 -57.0346 64.5884 -178.8012 59.1373 -179.2397 -62.6292 -60.1325 60.193 -179.9695 177.9336 -61.7409 58.0966 61.8918 -177.7826 -57.9452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 318 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 53 53 53 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= 94083 LenC2= 15475 LenP2D= 46586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.31D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00204 0.00298 0.00342 0.00353 0.00361 0.00369 0.00373 0.00384 0.00405 0.00488 0.00493 0.00570 0.00703 0.00832 0.01158 0.01268 0.01372 0.01513 0.01832 0.02029 0.03271 0.03460 0.03461 0.03472 0.03482 0.03533 0.03541 0.03606 0.04013 0.04198 0.04346 0.04497 0.04699 0.04800 0.04811 0.04813 0.04814 0.04833 0.04864 0.04867 0.05115 0.05378 0.05443 0.05535 0.05550 0.05616 0.05918 0.06167 0.06755 0.07640 0.07839 0.08263 0.08388 0.08430 0.08441 0.08447 0.08459 0.08461 0.08545 0.08799 0.09696 0.11099 0.12227 0.12267 0.12277 0.12292 0.12299 0.12316 0.12425 0.13005 0.13395 0.15834 0.15938 0.15984 0.16002 0.16006 0.16161 0.16332 0.16647 0.16816 0.17334 0.17448 0.17926 0.18509 0.19753 0.20182 0.20800 0.21091 0.21807 0.21891 0.21904 0.21932 0.21976 0.22168 0.22701 0.23182 0.23730 0.23926 0.26277 0.28781 0.28952 0.29235 0.29346 0.29380 0.29402 0.29419 0.29626 0.29700 0.30163 0.30499 0.31126 0.32993 0.33900 0.33941 0.33993 0.33995 0.34011 0.34041 0.34043 0.34045 0.34055 0.34057 0.34060 0.34062 0.34074 0.34090 0.34116 0.34190 0.34266 0.34294 0.34303 0.34325 0.34335 0.34393 0.34503 0.34716 0.35641 0.37819 0.39410 0.40878 0.41108 0.41563 0.42457 0.44999 0.45301 0.48955 0.51672 0.52470 0.52927 0.52947 0.53665 0.89497 RFO step: Lambda=-9.01435613D-09. 1 2 0.00100123 0.00000042 0.00000029 0.00000001 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 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2.09608 2.09630 2.09193 2.09341 2.09114 2.09105 2.08940 1.85508 1.84352 1.83277 1.84886 1.92803 2.14421 2.05318 2.08084 1.97600 1.90694 1.90498 1.90838 1.90824 1.85543 1.86607 1.89174 1.92539 2.04692 1.88940 1.84357 1.96932 1.89060 1.90764 1.92625 1.90917 1.85739 1.86653 1.88683 1.90982 2.00855 1.90535 1.88529 1.97596 1.90661 1.90760 1.90824 1.90717 1.85431 1.99323 1.92007 1.90205 1.90019 1.87960 1.86398 1.83676 1.86167 1.90579 2.00763 1.93990 1.90722 1.97790 1.90818 1.90672 1.90622 1.90653 1.85421 1.82122 1.90765 1.90334 1.98443 1.95446 1.89045 1.96525 1.89871 1.85552 1.92144 1.93160 1.88867 1.97781 1.90783 1.90831 1.90602 1.90586 1.85391 2.15615 2.05889 2.06749 1.97177 1.90476 1.90535 1.91215 1.91180 1.85431 1.81778 1.94306 1.93149 1.91178 1.93866 1.91917 1.93658 1.93650 1.94752 1.87765 1.88142 1.88136 3.11236 -0.94906 1.06160 -3.12118 -0.94892 1.10033 -2.20865 -0.06829 1.99076 -2.78445 -0.65604 1.40767 -2.98075 -0.92214 1.21785 -1.92580 2.22252 0.19216 1.10802 -1.02685 -3.05721 -0.09676 3.08430 -3.12894 0.05211 3.13544 -1.00981 1.00713 1.00412 -3.14113 -1.12419 -1.01803 1.11991 3.13685 3.13284 1.00197 -1.02012 -1.01983 3.13249 1.11040 1.00495 -1.12592 3.13518 -1.24173 2.94554 0.82286 2.91460 0.81868 -1.30399 0.83255 -1.26337 2.89714 1.15654 -0.88690 -3.06572 -3.01313 1.22662 -0.95221 -0.90688 -2.95032 1.15404 -3.12018 1.02041 -1.01772 1.04516 -1.09743 -3.13556 -0.99273 -3.13533 1.10972 1.05043 -1.02657 3.10671 3.13514 1.05813 -1.09177 -1.01454 -3.09155 1.04174 3.13563 1.00489 -1.01746 -1.01759 3.13485 1.11250 1.00516 -1.12558 3.13526 -1.15020 0.97180 3.05894 1.00317 3.12517 -1.07087 3.01806 -1.14312 0.94402 -0.03265 3.07170 1.99661 -1.18222 -2.09076 1.01359 3.13719 1.00702 -1.01567 -1.01415 3.13885 1.11616 1.00700 -1.12318 3.13731 0.84144 -1.23857 2.92116 2.86837 0.78836 -1.33510 -1.23031 2.97287 0.84941 3.13688 -1.01461 1.00520 -1.01512 1.11658 3.13638 1.00520 3.13689 -1.12649 -1.04553 1.04085 3.13918 3.11010 -1.08670 1.01163 1.08253 -3.11428 -1.01594 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.006535 0.001001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.505057e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 18 20 20 20 21 21 22 22 22 9 46 11 47 14 48 16 52 19 21 53 17 19 41 10 12 24 25 11 14 23 13 27 28 16 26 15 29 30 17 31 32 19 33 18 34 35 21 36 37 38 20 39 40 22 42 43 44 45 49 50 51 1.4609 0.994 1.466 0.9949 1.4609 1.0081 1.4714 0.9968 1.2769 1.4794 0.9877 1.479 1.3671 1.0209 1.5455 1.5454 1.1102 1.1096 1.5336 1.5585 1.1114 1.5464 1.1111 1.1107 1.5496 1.1107 1.5453 1.1099 1.1103 1.5456 1.1072 1.1089 1.5583 1.1095 1.5456 1.1104 1.1101 1.5382 1.1125 1.108 1.1027 1.5459 1.1102 1.1104 1.5442 1.1092 1.1093 1.107 1.1078 1.1066 1.1065 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A94 A95 9 11 14 16 21 17 17 19 10 10 10 12 12 24 1 1 1 11 11 14 8 8 8 13 13 27 2 2 2 9 9 16 8 8 8 15 15 29 10 10 10 17 17 31 3 3 3 9 9 19 12 12 12 18 18 34 4 4 4 11 11 21 7 7 7 13 13 37 15 15 15 20 20 39 5 5 7 18 18 18 22 22 42 6 6 6 16 16 44 20 20 20 49 49 50 1 2 3 4 6 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 46 47 48 52 53 19 41 41 12 24 25 24 25 25 11 14 23 14 23 23 13 27 28 27 28 28 9 16 26 16 26 26 15 29 30 29 30 30 17 31 32 31 32 32 9 19 33 19 33 33 18 34 35 34 35 35 11 21 36 21 36 36 13 37 38 37 38 38 20 39 40 39 40 40 7 14 14 22 42 43 42 43 43 16 44 45 44 45 45 49 50 51 50 51 51 106.299 105.6259 105.0088 105.9357 110.4712 122.8499 117.6443 119.2245 113.2196 109.2566 109.1481 109.3392 109.3347 106.309 106.9131 108.3923 110.3181 117.2797 108.2565 105.6269 112.8316 108.327 109.2983 110.3653 109.388 106.4213 106.9429 108.1083 109.4276 115.0819 109.1675 108.017 113.213 109.2416 109.297 109.3348 109.2718 106.2453 114.206 110.0103 108.98 108.8728 107.6917 106.7986 105.2443 106.6685 109.1879 115.0195 111.1487 109.2817 113.3275 109.3291 109.2472 109.2173 109.2363 106.2386 104.3444 109.2995 109.0543 113.7042 111.9801 108.3157 112.6055 108.7866 106.3146 110.0909 110.6679 108.2124 113.319 109.3114 109.3384 109.2075 109.1974 106.2216 123.536 117.9715 118.4559 112.9745 109.1348 109.1678 109.5579 109.538 106.2439 104.149 111.3284 110.6687 109.538 111.0787 109.9579 110.9581 110.9539 111.5846 107.5817 107.7975 107.7937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 46 46 46 47 47 47 48 48 48 52 52 52 53 53 53 19 19 19 41 41 41 17 17 41 41 12 12 12 24 24 24 25 25 25 10 10 10 24 24 24 25 25 25 1 1 1 14 14 14 23 23 23 1 1 1 11 11 11 23 23 23 8 8 8 27 27 27 28 28 28 2 2 2 9 9 9 26 26 26 8 8 8 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 3 3 9 9 33 33 12 12 12 34 34 34 35 35 35 4 4 4 11 11 11 36 36 36 15 15 15 39 39 39 40 40 40 18 18 18 42 42 42 43 43 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 9 9 9 11 11 11 14 14 14 16 16 16 21 21 21 17 17 17 17 17 17 19 19 19 19 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 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 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 11 14 23 9 16 26 9 19 33 11 21 36 16 44 45 13 37 38 13 37 38 5 14 5 14 13 27 28 13 27 28 13 27 28 15 29 30 15 29 30 15 29 30 2 16 26 2 16 26 2 16 26 3 19 33 3 19 33 3 19 33 17 31 32 17 31 32 17 31 32 4 21 36 4 21 36 4 21 36 18 34 35 18 34 35 18 34 35 7 37 38 7 37 38 7 37 38 5 7 5 7 5 7 20 39 40 20 39 40 20 39 40 6 44 45 6 44 45 6 44 45 22 42 43 22 42 43 22 42 43 49 50 51 49 50 51 49 50 178.2962 -54.4067 60.7963 -178.8161 -54.3541 63.0589 -126.4907 -3.8631 114.1173 -159.5378 -37.5858 80.6575 -170.8781 -52.9292 69.6817 -110.2679 127.4103 11.0801 63.5852 -58.7365 -175.0668 -5.5335 176.7152 -179.2938 2.9549 179.6418 -57.8636 57.7005 57.5298 -179.9756 -64.4114 -58.3306 64.164 179.7281 179.4971 57.4062 -58.4527 -58.4371 179.472 63.6131 57.5738 -64.5171 179.6241 -71.1444 168.7675 47.1504 166.9946 46.9064 -74.7106 47.7027 -72.3855 165.9975 66.2825 -50.8 -175.6391 -172.6254 70.2921 -54.5469 -51.9451 -169.0277 66.1333 -178.7732 58.465 -58.3116 59.8811 -62.8807 -179.6573 -56.8826 -179.6443 63.5791 60.1763 -58.8265 177.9899 179.621 60.6182 -62.5654 -58.1409 -177.1437 59.6727 179.6399 57.5582 -58.3136 -58.3212 179.5971 63.7253 57.5756 -64.5061 179.6221 -65.9126 55.6711 175.2525 57.4658 179.0494 -61.3691 172.9101 -65.5062 54.0752 -1.9272 175.9506 114.3449 -67.7772 -119.8458 58.032 179.7507 57.7003 -58.1922 -58.1053 179.8443 63.9518 57.6982 -64.3522 179.7553 48.2174 -70.9569 167.3791 164.3494 45.175 -76.4889 -70.4864 170.3393 48.6753 179.725 -58.1372 57.5889 -58.1668 63.9711 179.6972 57.5893 179.7272 -64.5467 -59.9066 59.6344 179.8601 178.1931 -62.2659 57.9598 62.0216 -178.4373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 290.1635999999998 AuxInfo=1/0/N:22,20,18,15,12,8,10,13,17,21,16,11,9,14,19,7,6,4,2,1,3,5/CRV:15.3,22.1/rA:53OOOOO1ONCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s8;s2s9;s8;s10;s3s9;s12;s4s11;s7s13;s15;s5s7s14;s18;s6s16;s20;s9;s8;s8;s11;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s18;s7;s20;s20;s21;s21;s1;s2;s3;s22;s22;s22;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3463211 0.1133323 0.0937430 -18.73135 -14.02995 -9.99560 -9.96679 -9.96072 -9.95562 -9.95293 -9.95053 -9.93011 -9.88645 -9.88383 -9.87997 -9.87980 -9.87914 -9.87778 -9.87763 -9.87201 -0.98238 -0.97352 -0.95517 -0.95262 -0.93701 -0.91933 -0.85844 -0.73727 -0.72728 -0.71743 -0.69599 -0.68153 -0.65644 -0.63360 -0.61105 -0.58517 -0.56774 -0.54821 -0.52509 -0.51895 -0.51507 -0.50756 -0.50257 -0.48851 -0.48374 -0.46956 -0.46263 -0.44192 -0.43673 -0.42898 -0.41971 -0.40862 -0.40489 -0.39547 -0.39202 -0.38850 -0.37594 -0.37044 -0.36525 -0.36002 -0.35952 -0.34691 -0.34218 -0.33571 -0.32768 -0.31184 -0.30976 -0.30921 -0.30514 -0.29703 -0.29518 -0.28538 -0.28466 -0.27779 -0.27576 -0.27280 -0.27149 -0.26381 -0.25415 -0.25173 -0.23773 -0.23233 -0.22064 -0.21325 -0.20849 -0.18549 -0.03102 0.01731 0.01994 0.04008 0.04619 0.06691 0.08286 0.08690 0.09245 0.09403 0.09826 0.10055 0.11172 0.11352 0.11904 0.12359 0.12504 0.13032 0.13285 0.13798 0.14593 0.14690 0.15254 0.15641 0.16154 0.16395 0.16697 0.17145 0.17540 0.17964 0.18441 0.18672 0.18944 0.19208 0.19301 0.19913 0.20264 0.20631 0.20853 0.21466 0.22161 0.22791 0.22895 0.23544 0.23904 0.24228 0.24610 0.25078 0.25423 0.26251 0.26461 0.26864 0.28068 0.28237 0.29210 0.30100 0.30985 0.31295 0.31622 0.32201 0.32834 0.33116 0.33583 0.34962 0.35483 0.35719 0.36258 0.37677 0.38204 0.38324 0.38586 0.39688 0.40577 0.40818 0.41145 0.42654 0.43458 0.43636 0.43834 0.45245 0.46256 0.46899 0.47203 0.48714 0.49400 0.50982 0.51062 0.51314 0.52286 0.53523 0.53784 0.54539 0.55080 0.55671 0.57881 0.59501 0.60114 0.62018 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0.02224 0.00226 0.07121 0.00909 0.00980 0.02154 0.00176 0.00898 -0.02355 -0.05068 -0.04115 -0.00708 -0.03282 0.02377 0.02242 0.02376 -0.01523 -0.00054 0.00868 -0.02984 -0.00887 0.05028 0.00659 0.00354 -0.03574 -0.00392 -0.00142 0.00412 -0.00621 -0.02617 0.01646 0.02007 0.00581 0.01409 -0.00673 -0.02529 0.02988 -0.02092 -0.01153 0.03225 -0.00343 0.01083 -0.00471 0.00926 -0.00419 0.00863 0.02042 -0.01342 0.01233 0.02502 -0.00617 0.01148 -0.00029 -0.03570 0.00099 -0.01593 -0.01597 0.00589 0.02196 0.00325 -0.00928 -0.00951 0.02824 -0.02418 -0.02302 -0.00382 -0.01528 -0.00548 0.04849 0.06054 0.05357 -0.05255 -0.01915 -0.01409 0.06602 0.01352 -0.02295 -0.09981 0.04883 0.00471 0.07097 -0.00323 0.07897 0.14049 -0.15061 0.19956 -0.12385 0.03857 0.00198 -0.05134 0.04792 0.06798 -0.02253 0.02886 0.09569 -0.02885 -0.00715 -0.08884 0.08038 -0.02938 0.14718 0.28782 0.08702 0.22447 -0.47586 -0.00226 -0.43630 -0.09542 0.25045 0.25586 -0.16825 0.34473 0.09535 0.11870 -0.11101 0.40729 -0.20765 -0.13413 0.02060 -0.16297 0.16886 -0.13558 0.17511 -0.53072 0.14277 -0.08322 0.05770 -0.04040 -0.06115 -0.18837 0.10074 0.18626 -0.06695 0.03393 0.16602 -0.05697 0.14354 -0.02946 -0.04190 0.13359 0.12956 -0.14310 0.09625 0.01212 0.01968 -0.01377 0.09910 -0.06297 0.09449 0.04019 0.15965 0.03651 -0.05074 0.00154 0.63031 -0.06435 -0.10334 0.06122 -0.07880 0.11915 -0.00457 -0.00683 -0.00147 -0.00048 0.00069 0.00040 0.00009 -0.00016 -0.00013 0.00185 0.00141 0.00035 0.00010 0.00041 0.00055 0.00011 -0.02728 -0.00208 0.00073 -0.00147 0.00569 -0.00271 0.00007 0.00074 -0.00015 0.00006 0.00008 0.00004 -0.00008 0.00021 0.00017 0.00144 -0.00012 0.00051 0.00055 -0.00002 -0.00006 -0.00008 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00159 0.00333 0.00029 0.00850 0.00462 -0.00139 0.00139 0.00271 -0.01352 0.01039 -0.01725 0.02566 0.01661 0.03089 -0.01733 -0.02619 -0.01511 0.00569 -0.01366 0.00346 0.00027 -0.00130 0.03493 0.08864 -0.00681 0.04503 -0.04997 0.02826 -0.01424 -0.01725 -0.03324 -0.00944 0.03199 0.01863 0.00067 0.01013 0.00169 0.02421 0.02081 -0.03430 -0.02263 -0.00586 -0.00056 0.00200 0.00013 -0.02733 0.04972 -0.01190 -0.01868 -0.00108 -0.04469 0.00327 0.00230 0.00115 -0.00168 0.01542 -0.00244 -0.00768 0.00075 0.00283 0.01414 -0.03554 -0.00059 -0.02540 0.03857 -0.00034 0.00841 0.76029 0.44630 0.08487 -0.55973 -0.18886 -0.16489 0.05846 -0.00777 0.15262 -0.29779 -0.00866 0.25436 -0.09806 0.82693 0.13705 0.12314 0.20557 0.01827 0.10979 -0.15317 -0.47208 -0.43363 -0.04488 -0.27991 0.11574 0.27653 0.15324 -0.07891 -0.07031 0.03895 -0.19455 -0.06293 0.39853 0.15127 -0.15816 -0.34269 0.25456 0.02921 0.07095 0.07131 -0.16842 0.05151 0.13065 -0.00166 -0.04999 -0.08219 -0.05490 0.21905 -0.07522 0.02601 0.07856 -0.02369 0.05893 -0.00503 0.11689 -0.02753 0.04586 0.03266 -0.07809 0.05541 0.11998 -0.01540 -0.00734 0.13099 -0.08163 0.07958 -0.17413 -0.05835 0.11681 0.26082 0.18908 0.00038 0.15675 -0.13566 0.24318 -0.32152 0.25726 -0.32555 -0.05013 0.34300 0.15308 0.06610 -0.07839 -0.01836 0.13092 -0.02039 0.03508 -0.09421 -0.13046 0.17229 0.03799 0.06350 0.01831 0.04465 -0.00865 -0.11510 -0.14224 -0.04880 -0.09217 -0.12090 0.02957 -0.09868 -0.06905 -0.18513 0.16358 -0.05821 -0.08903 -0.18678 -0.27499 -0.38645 0.07820 -0.35983 -0.50672 -0.27061 -0.84271 0.93299 0.51812 1.10676 0.52900 -0.51186 0.27231 -0.03807 -0.55567 0.29564 -0.43969 0.09712 -0.15943 0.28414 0.02518 0.02977 0.07417 0.02459 0.09313 -0.04402 0.04822 0.04760 -0.09721 0.06153 0.00810 -0.05174 0.03380 -0.07118 -0.04170 -0.03125 -0.04693 0.00941 -0.15007 0.11598 0.01024 -0.08085 -0.07816 0.04926 -0.20528 0.21446 -0.08560 -0.07391 -0.26922 -0.31203 0.17235 -0.17097 -0.08892 0.05520 0.08458 0.03853 0.07879 -0.02032 0.12481 0.10854 -0.01118 -0.01660 -0.15129 -0.04093 -0.04650 -0.00508 0.00052 -0.00057 0.00221 0.01856 0.00738 0.01006 0.03349 0.01243 -0.00283 -0.00326 0.00270 -0.00190 0.00506 -0.03341 -0.00150 0.00590 -0.00601 -0.00707 -0.00807 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 52 H 1S 2S 53 H 1S 2S 1 -2.6976 0.9084 6.7122 7.2908 -149.7312 -120.6435 -137.7736 3.4263 23.2782 -0.9209 -13.6818 15.4059 -1.7242 3.4263 23.2782 -0.9209 55.0811 68.2904 10.7934 25.1372 -10.7006 66.5065 18.5748 -5.5393 43.1242 0.8126 -11491.0618 -2655.4772 -772.9554 77.9331 217.6327 87.0189 140.8048 68.3960 -22.1116 -2469.9904 -2037.5127 -613.7225 -62.9045 106.3410 -36.4674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.1635999999998 AuxInfo=1/0/N:22,20,18,15,12,8,10,13,17,21,16,11,9,14,19,7,6,4,2,1,3,5/CRV:15.3,22.1/rA:53OOOOO1ONCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s8;s2s9;s8;s10;s3s9;s12;s4s11;s7s13;s15;s5s7s14;s18;s6s16;s20;s9;s8;s8;s11;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s18;s7;s20;s20;s21;s21;s1;s2;s3;s22;s22;s22;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3148721 0.1037193 0.0875652 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= 267 267 267 267 267 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 94083 LenC2= 15110 LenP2D= 45377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.39D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 268 268 268 268 268 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1094.23456052713 -1094.15390157090 0.080658956234 -1094.63969346285 -0.485791891955 -1094.38816673419 0.251526728669 -1094.79835720223 -0.410190468048 -1094.85395476378 -0.055597561549 -1094.85639828186 -0.002443518082 -1094.85668014206 -0.000281860194 -1094.85669986248 -0.000019720422 -1094.85683104111 -0.000131178633 -1094.85683390463 -0.000002863522 -1094.85683382941 0.000000075229 -1094.85683472419 -0.000000894784 -1094.85683474685 -0.000000022657 -1094.85683474869 -0.000000001846 -1094.85683474874 -0.000000000044 -1094.85683474878 -0.000000000039 -1094.85683475 17 1.091035995532e+03 -6.505645668744e+03 2.347635661806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260612 IEndB= 260612 NGot= 498073600 MDV= 497909435 LenX= 497909435 LenY= 497829470 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06131988e+00 3.57398231e-01 2.64079872e+00 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 8 8 8 8 8 8 7 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 -0.007464728 -0.000250878 -0.021523504 0.020048659 0.018526996 -0.007923971 0.031182220 0.011787016 -0.007975355 -0.014085140 -0.008051513 -0.026280391 0.011464149 -0.029516345 -0.036110557 -0.024966045 -0.011056712 0.021892432 0.012906286 0.013147615 0.006427732 0.005210086 0.002531352 0.007832869 0.003275951 0.004271535 -0.007294674 0.004864243 -0.004240182 -0.001202607 -0.000714335 -0.003985403 0.001702930 -0.001526088 -0.005107701 -0.010522200 -0.006731385 0.000944302 -0.004912177 -0.026711784 0.005282738 0.010747878 -0.000951110 0.005380995 0.008092528 0.008919352 -0.001593810 0.008942133 -0.006393982 -0.011095737 -0.002320308 -0.003979813 -0.000798404 -0.004483117 -0.017293951 0.020128445 0.022935296 0.001943162 -0.001097272 -0.000873125 0.018116665 -0.000918558 -0.009976637 -0.002632056 0.001332976 0.000355060 -0.002042103 0.008437424 0.015237919 -0.003652908 -0.007025805 -0.002350790 0.001640868 0.002857886 -0.006579951 -0.004414589 -0.012916749 0.006480900 0.002632323 0.007915557 0.000910708 -0.003244069 -0.003404896 0.008399203 0.003432626 0.007118989 0.001735276 -0.001748501 -0.002770568 0.007452359 0.003324108 0.001302849 -0.005793446 -0.002740808 -0.007166319 -0.002464150 -0.012282377 0.004976959 0.008551337 -0.003049668 -0.007089940 -0.002140592 0.001935284 0.002228407 -0.007275873 0.009035456 -0.003574092 0.012881922 -0.003244861 -0.006015123 0.005894379 0.004730019 -0.002626426 -0.003249495 0.003503025 0.007235292 0.002097376 -0.001327490 -0.002564180 0.007885888 -0.000335748 0.004383443 0.002741671 0.002365051 0.001326338 -0.007861654 -0.002323208 -0.007581501 -0.002477877 0.005519939 -0.001199181 -0.013625844 0.013887906 -0.001555324 -0.002652842 0.015774093 -0.007713117 0.003214524 -0.015130608 0.002610726 -0.007386264 0.007608361 -0.010884435 0.008814911 -0.002542455 -0.001419348 0.007176418 0.001949844 0.007207931 0.001870746 -0.007056357 0.002144468 -0.002395008 -0.012865145 0.007566096 0.009082237 -0.003818363 0.012573184 0.008295777 0.036110557 0.009694960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1094.90070518267 -1094.90072053189 -0.000015349221 -1094.90072009527 0.000000436626 -1094.90072076641 -0.000000671138 -1094.90072076389 0.000000002512 -1094.90072077280 -0.000000008912 -1094.90072077308 -0.000000000275 -1094.90072077308 -0.000000000002 -1094.90072077 8 1.089582471258e+03 -6.426852351658e+03 2.308780932210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260612 IEndB= 260612 NGot= 498073600 MDV= 497909435 LenX= 497909435 LenY= 497829470 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 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 -18.793800 -18.775512 -18.760377 -18.758644 -18.755282 -18.754311 -14.044424 -10.016324 -9.975409 -9.971743 -9.968171 -9.965764 -9.963403 -9.940615 -9.900561 -9.896841 -9.889594 -9.885731 -9.885338 -9.884032 -9.883142 -9.877157 -0.974689 -0.968036 -0.945436 -0.936022 -0.922947 -0.913622 -0.861799 -0.736710 -0.730416 -0.716098 -0.693879 -0.680119 -0.655512 -0.636548 -0.610964 -0.588522 -0.565695 -0.554187 -0.528661 -0.523474 -0.512648 -0.507438 -0.502115 -0.484325 -0.478773 -0.467651 -0.449720 -0.446827 -0.434983 -0.431272 -0.423825 -0.409199 -0.403222 -0.391492 -0.390097 -0.388409 -0.373827 -0.371753 -0.365637 -0.363881 -0.356013 -0.351660 -0.342850 -0.340144 -0.326854 -0.321557 -0.312123 -0.309008 -0.305556 -0.301240 -0.292805 -0.290159 -0.287978 -0.286823 -0.279754 -0.276345 -0.275720 -0.269967 -0.259596 -0.255308 -0.243509 -0.238099 -0.233300 -0.226453 -0.224175 -0.210665 -0.039812 -0.001067 0.024003 0.036279 0.053458 0.064247 0.069946 0.077021 0.084871 0.087665 0.090546 0.094484 0.097521 0.102740 0.110222 0.111853 0.116402 0.121777 0.125995 0.127910 0.134647 0.140656 0.145156 0.147218 0.151326 0.154700 0.160009 0.164254 0.165736 0.168133 0.171627 0.174390 0.177663 0.180780 0.185136 0.190564 0.194099 0.198602 0.204024 0.208604 0.210668 0.217031 0.220346 0.225610 0.228476 0.236112 0.238115 0.242909 0.247581 0.253205 0.257743 0.264296 0.273928 0.280663 0.281033 0.291391 0.304894 0.307885 0.311376 0.318427 0.319963 0.327668 0.330711 0.337520 0.337706 0.341552 0.347920 0.355032 0.369435 0.372329 0.381064 0.385436 0.393658 0.396790 0.403011 0.409144 0.416998 0.423123 0.433672 0.445143 0.447004 0.452577 0.459949 0.467946 0.483168 0.491978 0.495739 0.501552 0.503695 0.509009 0.519208 0.527952 0.535086 0.558802 0.569414 0.594038 0.597267 0.616414 0.619575 0.627416 0.631112 0.652167 0.658420 0.700027 0.733265 0.742966 0.745902 0.770936 0.775981 0.796197 0.798216 0.814027 0.822253 0.839155 0.844376 0.851237 0.860967 0.883800 0.894838 0.898870 0.909866 0.921442 0.926791 0.937734 0.948660 0.956180 0.967011 0.976139 0.976782 0.983018 0.991820 0.996071 1.007980 1.011498 1.017958 1.027137 1.042401 1.050449 1.061352 1.069362 1.085815 1.088578 1.095265 1.114202 1.117989 1.132400 1.144759 1.147209 1.155369 1.168330 1.173935 1.182108 1.183663 1.198645 1.209390 1.238256 1.248616 1.276573 1.280638 1.301743 1.339182 1.361295 1.416437 1.456567 1.469931 1.544640 1.599014 1.648904 1.702134 1.705580 1.780779 1.816961 22.381964 22.449399 22.481123 22.535849 22.548627 22.575310 22.597891 22.601476 22.613523 22.631790 22.638121 22.656762 22.673824 22.687198 22.692510 31.484105 41.442759 41.494502 41.494907 41.534952 41.559956 41.573770 29.119343 29.118353 29.117928 29.117841 29.117788 29.117889 22.045257 15.957278 15.958657 15.957822 15.958791 15.958235 15.958635 15.958482 15.957573 15.957946 15.958050 15.958113 15.958939 15.958190 15.958253 15.957735 2.342094 2.391585 2.502120 2.543904 2.642056 2.679785 2.123995 1.475897 1.564549 1.396188 1.523909 1.648765 1.512343 1.664927 1.491383 1.623324 1.566580 1.527614 1.462313 1.465808 1.241979 1.228804 1.435986 1.702932 1.473853 1.361659 1.601320 1.281259 1.470314 1.483819 0.975729 1.279380 1.352285 1.264369 1.439289 1.197438 1.060420 1.259280 1.461286 1.712506 1.534069 1.740704 1.381730 1.116065 1.275197 2.141023 1.339606 1.187459 2.129885 1.257445 1.971524 2.029927 1.222045 1.473652 2.106298 1.174859 1.069664 1.011646 1.533257 2.172181 2.179335 2.213198 2.237535 2.206471 2.218916 2.307399 2.149033 1.686518 1.411314 1.877654 1.637913 1.667585 1.442153 1.350601 1.333959 1.378716 1.045146 1.055274 1.645637 1.495049 1.685014 1.447469 1.357200 1.503543 1.081870 1.272065 1.822704 1.144687 1.341397 1.465311 1.507339 1.276190 1.247970 1.313486 1.434318 1.330985 1.566393 1.318370 1.200090 0.998546 1.402184 1.312199 1.439794 1.167847 1.790894 1.411237 1.841738 1.199087 1.488302 1.700733 1.551247 1.638458 2.147589 1.602927 1.497216 1.651657 2.092096 1.694173 1.784513 1.526212 1.264344 1.324388 1.347514 1.303358 1.157801 1.895576 1.838561 1.978088 1.818140 1.617467 1.712976 1.803009 1.584756 2.103988 1.758376 1.759125 1.774663 1.924961 1.949539 1.985012 2.177613 2.104379 1.979015 2.178319 2.151002 2.006910 1.708045 2.120572 2.137718 2.325496 2.457945 2.974229 2.498058 2.290710 1.945426 2.395877 2.032203 1.882688 2.002750 1.394680 2.123238 2.262670 2.154442 2.533085 2.423570 2.281393 2.299928 2.132016 2.498667 2.397288 2.366729 2.356386 2.558613 2.507898 2.691448 2.452690 2.615862 2.628323 2.664158 2.997871 3.129822 2.711205 3.003548 2.716908 2.863858 2.931887 2.829808 3.117449 2.973211 2.906934 3.062655 3.072084 2.841983 3.004270 3.044814 2.545466 2.896837 2.994357 2.927980 2.885877 3.068914 2.822480 2.893351 2.535281 2.791341 2.869457 2.580335 2.660745 2.623915 2.733863 2.656666 2.717872 2.624841 2.633098 2.678169 2.595798 2.668266 2.667722 2.668568 2.667006 2.802329 2.784341 2.998576 2.984724 2.938812 2.828805 2.817221 3.056996 2.980611 3.552372 3.133888 2.848763 4.662159 4.846924 4.724477 4.891498 5.113221 5.214725 57.417422 57.409503 57.415685 57.409074 57.409093 57.411790 57.387816 57.401627 57.398152 57.379072 57.395389 57.387372 57.379152 57.377153 57.371338 80.072071 105.852565 105.852153 105.849653 105.845329 105.843691 105.842234 1.089582471258D+03 PT17475S 2018-01-12T04:32:29.000+01:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|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|52 H 1S|2S|53 H 1S|2S 1.13230 0.85946 0.94485 0.91575 1.02336 1.34324 1.09369 0.22946 0.48141 0.36386 1.13228 0.85949 0.94215 0.91727 1.11383 1.17919 1.17145 0.32460 0.39809 0.38471 1.13226 0.85952 0.94009 0.91063 1.05393 1.22678 1.19012 0.31878 0.41356 0.37574 1.13226 0.85954 0.93741 0.91541 0.97696 1.32843 1.16522 0.22010 0.51601 0.40213 1.13247 0.85918 0.97520 0.83659 1.15466 1.19904 1.04496 0.37759 0.37225 0.23360 1.13225 0.85959 0.93787 0.90016 1.21086 1.08644 1.17629 0.44674 0.31970 0.38775 1.15915 0.83113 0.82748 0.68599 1.06028 1.03069 1.03067 0.28085 0.22187 0.22511 1.17426 0.81419 0.72552 0.60613 0.87425 0.90743 0.89336 0.07116 0.16696 0.15714 1.17437 0.81400 0.74212 0.55838 0.86911 0.91288 0.79398 0.11850 0.12680 0.03133 1.17426 0.81417 0.72435 0.60809 0.87810 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0.52055 0.24637 0.51908 0.28852 0.51791 0.26680 0.51725 0.20458 0.52013 0.26289 0.52017 0.29343 0.51949 0.28971 0.51965 0.28327 0.51570 0.24663 0.51779 0.27787 0.52715 0.28348 0.51914 0.28353 0.51891 0.27727 0.52414 0.28617 0.52023 0.27061 0.51340 0.22756 0.51918 0.29028 0.51929 0.28906 0.50129 0.20432 0.51950 0.28007 0.51956 0.28089 0.51795 0.25748 0.52262 0.27459 0.49161 0.14641 0.49374 0.15114 0.49499 0.14660 0.51575 0.27369 0.51572 0.27343 0.51600 0.26604 0.48907 0.14514 0.49511 0.14406 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 52 53 O O O O O O N 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 -0.387368 -0.423056 -0.421420 -0.453485 -0.185539 -0.457646 -0.353232 -0.390411 -0.141467 -0.388862 -0.121146 -0.383660 -0.380916 -0.302008 -0.393016 -0.122254 -0.430424 -0.360048 0.196781 -0.370296 -0.375879 -0.700710 0.233085 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|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|52 H 1S|2S|53 H 1S|2S 1.13235 0.85943 0.94605 0.92694 1.11769 1.26517 1.05438 0.34716 0.45735 0.32364 1.13236 0.85942 0.94613 0.92830 1.12149 1.10082 1.21262 0.33159 0.35345 0.44732 1.13234 0.85945 0.94222 0.92398 1.06001 1.10896 1.27065 0.34874 0.33647 0.48433 1.13233 0.85949 0.94030 0.92681 1.04417 1.22742 1.16991 0.35608 0.43102 0.39326 1.13252 0.85922 0.96914 0.86984 1.16579 1.14414 1.06854 0.38701 0.32100 0.38399 1.13232 0.85957 0.93893 0.91654 1.23318 1.12235 1.08738 0.49007 0.35050 0.36119 1.15916 0.83114 0.82542 0.70489 1.00352 0.98501 1.12416 0.15844 0.16890 0.39279 1.17431 0.81421 0.72347 0.62210 0.86442 0.89709 0.89089 0.06741 0.16126 0.16206 1.17443 0.81404 0.74176 0.55893 0.91185 0.89283 0.74687 0.15162 0.07339 0.01419 1.17430 0.81420 0.72286 0.62477 0.86804 0.89369 0.89143 0.07935 0.14830 0.16143 1.17441 0.81400 0.73787 0.58301 0.91656 0.81992 0.82119 0.17918 0.04371 0.03746 1.17431 0.81421 0.72336 0.62067 0.86771 0.89564 0.88887 0.07228 0.16427 0.15871 1.17430 0.81421 0.72416 0.62070 0.85981 0.90237 0.89644 0.05047 0.16185 0.16386 1.17440 0.81399 0.73723 0.60261 0.76193 0.88807 0.91147 0.06064 0.07084 0.23346 1.17431 0.81422 0.72389 0.61810 0.86731 0.89508 0.88917 0.07086 0.15844 0.16119 1.17444 0.81405 0.74359 0.55227 0.72933 0.90059 0.91861 0.00781 0.12614 0.12253 1.17432 0.81422 0.73119 0.65118 0.89821 0.79893 0.93670 0.10623 0.10505 0.18313 1.17432 0.81424 0.72490 0.61188 0.86713 0.89438 0.88766 0.06409 0.16139 0.15369 1.17454 0.81411 0.78945 0.25407 0.83385 0.89497 0.75017 0.09363 0.06554 0.12322 1.17431 0.81428 0.72452 0.60705 0.86258 0.89534 0.89085 0.07394 0.15095 0.16271 1.17440 0.81422 0.74164 0.63326 0.92240 0.90724 0.75836 0.18036 0.17640 0.07036 1.17427 0.81436 0.72497 0.68416 0.89229 0.89632 0.90978 0.18523 0.19573 0.21941 0.51143 0.23895 0.51344 0.29670 0.51322 0.28388 0.51395 0.23699 0.51500 0.29462 0.51350 0.29265 0.51318 0.28796 0.51377 0.29717 0.51104 0.25893 0.51179 0.28867 0.51493 0.26965 0.51366 0.29801 0.51353 0.29370 0.51972 0.28866 0.51348 0.27162 0.50802 0.23047 0.51348 0.29711 0.51359 0.29967 0.49672 0.18397 0.51413 0.28964 0.51419 0.29140 0.50887 0.24775 0.51495 0.26909 0.47981 0.16710 0.47834 0.16464 0.45977 0.16668 0.51098 0.27994 0.51094 0.27910 0.51139 0.27318 0.46890 0.15630 0.48357 0.14854 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 52 53 O O O O O O N 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 -0.430164 -0.433494 -0.467163 -0.480806 -0.301194 -0.492036 -0.353424 -0.377199 -0.079918 -0.378366 -0.127331 -0.380012 -0.368164 -0.254646 -0.372576 -0.089355 -0.399165 -0.353680 0.206435 -0.356524 -0.378643 -0.696529 0.249619 0.189859 0.202901 0.249054 0.190377 0.193848 0.198860 0.189058 0.230030 0.199539 0.215422 0.188331 0.192770 0.191624 0.214899 0.261511 0.189412 0.186735 0.319316 0.196230 0.194405 0.243379 0.215959 0.353089 0.357022 0.373544 0.209084 0.209961 0.215427 0.374801 0.367888 0.00000 -6.93529620e-01 6.86598442e-01 1.70981400e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7628 1.7452 4.3459 5.0040 -147.4229 -122.9611 -137.8694 14.4596 9.9560 8.9778 -11.3385 13.1234 -1.7849 14.4596 9.9560 8.9778 19.6897 81.4498 -30.2998 44.2180 38.9803 2.5464 35.7749 4.6075 49.9596 36.4851 -12776.2074 -2729.8692 -1195.1089 -117.3833 -513.3764 -8.5630 7.3267 -538.9459 -178.3543 -2507.1736 -2134.7917 -616.0345 12.7739 -9.6456 -69.1694 0 -1094.9007208 6.72E-9 6.072E-6 -8.4298646,9.7569102,-1.3270456,10.7503812,7.4020186,6.6747535 C01 [X(C15H31N1O6)] -0.6935296 0.6865984 1.709814 @ -0.000010520 -0.000007526 -0.000007017 -0.000002226 -0.000003918 0.000003546 -0.000007374 -0.000005628 -0.000005575 0.000000539 -0.000005251 -0.000003741 0.000001262 0.000016068 0.000018880 0.000010706 0.000003071 -0.000001275 0.000007556 0.000000333 -0.000005051 -0.000004870 -0.000006369 0.000005813 -0.000004308 0.000014620 0.000003431 -0.000002726 0.000006004 0.000008256 0.000010027 0.000002910 0.000001880 -0.000000965 0.000001808 0.000002408 0.000001282 -0.000000508 0.000009415 0.000005682 -0.000020080 -0.000000842 0.000001606 -0.000003421 0.000000425 -0.000015259 0.000002043 -0.000016590 -0.000009910 -0.000009073 0.000012503 0.000001129 0.000000491 -0.000002956 -0.000008134 -0.000004654 0.000001188 -0.000000635 -0.000001039 -0.000002852 0.000008820 0.000010660 -0.000012362 0.000000918 -0.000000657 -0.000007598 -0.000001659 -0.000006170 -0.000002511 0.000001473 0.000001381 0.000001456 0.000001595 -0.000001678 0.000002207 0.000000251 0.000004302 -0.000002210 -0.000002527 -0.000005370 0.000000905 0.000000946 0.000006258 0.000000033 -0.000002152 -0.000001976 0.000000278 0.000001572 0.000004944 -0.000002085 0.000002535 -0.000003455 0.000005116 -0.000002996 0.000003113 0.000007128 0.000000005 -0.000003072 0.000006766 0.000000527 0.000001423 0.000001348 0.000000919 -0.000004724 -0.000000563 0.000000635 0.000003731 0.000001601 -0.000000052 0.000006764 0.000002280 -0.000000271 0.000007716 0.000008111 -0.000000240 -0.000002613 -0.000004800 0.000000233 0.000002893 -0.000004910 0.000004250 0.000001047 0.000005727 0.000001234 -0.000004163 -0.000001944 0.000000923 0.000000399 -0.000001852 -0.000001121 -0.000002373 -0.000000534 -0.000006913 -0.000001819 0.000001167 0.000016081 -0.000007302 0.000005181 0.000005762 -0.000006437 -0.000008366 0.000001388 0.000004081 0.000012298 0.000000786 0.000001916 -0.000007560 0.000000402 -0.000002845 -0.000008289 0.000003444 -0.000002315 -0.000005168 0.000000848 0.000010172 0.000003294 -0.000010480 0.000006288 -0.000015989 290.1635999999998 AuxInfo=1/0/N:22,20,18,15,12,8,10,13,17,21,16,11,9,14,19,7,6,4,2,1,3,5/CRV:15.3,22.1/rA:53OOOOO1ONCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s8;s2s9;s8;s10;s3s9;s12;s4s11;s7s13;s15;s5s7s14;s18;s6s16;s20;s9;s8;s8;s11;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s18;s7;s20;s20;s21;s21;s1;s2;s3;s22;s22;s22;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000226312 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C15H31NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.1635999999998 0 1 AuxInfo=1/0/N:22,20,18,15,12,8,10,13,17,21,16,11,9,14,19,7,6,4,2,1,3,5/CRV:15.3,22.1/rA:53OOOOO1ONCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s8;s2s9;s8;s10;s3s9;s12;s4s11;s7s13;s15;s5s7s14;s18;s6s16;s20;s9;s8;s8;s11;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s18;s7;s20;s20;s21;s21;s1;s2;s3;s22;s22;s22;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5822.inp" -scrdir="/scratch/" chk=000226312-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226312 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000261 0.000075 0.079250 0.023715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.606647e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1933.5882289220 282 652 282 88 88 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 53 53 53 1.00e+00 60 F C15H31NO6 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 0 0 290.1635999999998 AuxInfo=1/0/N:22,20,18,15,12,8,10,13,17,21,16,11,9,14,19,7,6,4,2,1,3,5/CRV:15.3,22.1/rA:53OOOOO1ONCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s8;s2s9;s8;s10;s3s9;s12;s4s11;s7s13;s15;s5s7s14;s18;s6s16;s20;s9;s8;s8;s11;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s18;s7;s20;s20;s21;s21;s1;s2;s3;s22;s22;s22;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3148722 0.1037193 0.0875652 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= 94083 LenC2= 15110 LenP2D= 45377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.39D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 268 268 268 268 268 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1094.34000669532 -1094.29340205031 0.046604645007 -1094.72755739290 -0.434155342597 -1094.39189317497 0.335664217934 -1094.84237775212 -0.450484577144 -1094.89801935830 -0.055641606186 -1094.89986718063 -0.001847822327 -1094.90011122396 -0.000244043332 -1094.90011794868 -0.000006724716 -1094.90057411942 -0.000456170744 -1094.90057685876 -0.000002739339 -1094.90057639594 0.000000462816 -1094.90057702368 -0.000000627737 -1094.90057706602 -0.000000042339 -1094.90057706684 -0.000000000818 -1094.90057706694 -0.000000000103 -1094.90057706694 0.000000000001 -1094.90057707 17 1.089582836494e+03 -6.426852974000e+03 2.308781331517e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261088 IEndB= 261088 NGot= 402653184 MDV= 402488543 LenX= 402488543 LenY= 402408578 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652368 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 1.91D+02 3.49D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 5.20D+01 1.42D+00. 159 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 7.61D-02 1.94D-02. 157 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 2.85D-05 3.71D-04. 74 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 1.81D-09 3.51D-06. 3 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 2.75D-13 5.00D-08. 1 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 2.37D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 712 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.301 11.602 195.271 -6.237 -3.587 160.295 310.937 17.126 307.198 -23.288 -12.558 278.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7008.200S 2018-01-12T05:01:57.000+01:00 -18.79380 -18.77550 -18.76036 -18.75865 -18.75528 -18.75430 -14.04442 -10.01631 -9.97541 -9.97173 -9.96817 -9.96576 -9.96339 -9.94062 -9.90056 -9.89684 -9.88960 -9.88573 -9.88534 -9.88403 -9.88314 -9.87716 -0.97468 -0.96804 -0.94543 -0.93602 -0.92294 -0.91362 -0.86179 -0.73671 -0.73041 -0.71610 -0.69388 -0.68011 -0.65551 -0.63655 -0.61096 -0.58852 -0.56569 -0.55419 -0.52866 -0.52347 -0.51265 -0.50744 -0.50212 -0.48432 -0.47877 -0.46765 -0.44971 -0.44682 -0.43498 -0.43127 -0.42382 -0.40920 -0.40322 -0.39149 -0.39010 -0.38841 -0.37383 -0.37175 -0.36563 -0.36388 -0.35601 -0.35165 -0.34285 -0.34015 -0.32685 -0.32156 -0.31212 -0.30901 -0.30555 -0.30124 -0.29280 -0.29016 -0.28798 -0.28682 -0.27975 -0.27634 -0.27572 -0.26997 -0.25959 -0.25531 -0.24350 -0.23809 -0.23329 -0.22645 -0.22417 -0.21066 -0.03981 -0.00107 0.02400 0.03629 0.05346 0.06426 0.06995 0.07703 0.08488 0.08767 0.09055 0.09449 0.09753 0.10274 0.11023 0.11186 0.11640 0.12178 0.12601 0.12791 0.13466 0.14066 0.14516 0.14722 0.15133 0.15470 0.16001 0.16427 0.16574 0.16814 0.17163 0.17439 0.17767 0.18078 0.18514 0.19057 0.19411 0.19860 0.20403 0.20861 0.21068 0.21703 0.22035 0.22561 0.22851 0.23612 0.23812 0.24291 0.24759 0.25322 0.25775 0.26430 0.27394 0.28069 0.28103 0.29140 0.30490 0.30789 0.31137 0.31843 0.31997 0.32768 0.33072 0.33751 0.33772 0.34156 0.34793 0.35504 0.36944 0.37234 0.38107 0.38545 0.39366 0.39682 0.40302 0.40914 0.41702 0.42312 0.43369 0.44515 0.44703 0.45259 0.45996 0.46798 0.48318 0.49200 0.49575 0.50156 0.50370 0.50901 0.51923 0.52795 0.53509 0.55881 0.56943 0.59404 0.59728 0.61642 0.61959 0.62741 0.63112 0.65217 0.65842 0.70002 0.73327 0.74298 0.74591 0.77093 0.77599 0.79621 0.79822 0.81403 0.82225 0.83916 0.84438 0.85126 0.86097 0.88380 0.89484 0.89887 0.90988 0.92144 0.92679 0.93774 0.94866 0.95618 0.96701 0.97614 0.97678 0.98301 0.99182 0.99607 1.00798 1.01150 1.01796 1.02714 1.04241 1.05045 1.06137 1.06936 1.08581 1.08858 1.09526 1.11421 1.11799 1.13240 1.14477 1.14721 1.15538 1.16833 1.17393 1.18211 1.18366 1.19864 1.20940 1.23826 1.24862 1.27659 1.28065 1.30177 1.33918 1.36130 1.41644 1.45656 1.46993 1.54464 1.59902 1.64890 1.70213 1.70558 1.78079 1.81699 22.38198 22.44941 22.48112 22.53585 22.54863 22.57531 22.59790 22.60148 22.61353 22.63180 22.63812 22.65676 22.67382 22.68720 22.69251 31.48411 41.44276 41.49450 41.49491 41.53496 41.55996 41.57377 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 52 53 O O O O O O N 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 -0.430261 -0.433541 -0.467180 -0.480823 -0.301248 -0.492060 -0.353473 -0.377152 -0.079669 -0.378375 -0.127362 -0.380005 -0.368160 -0.254370 -0.372531 -0.089275 -0.399138 -0.353650 0.206435 -0.356494 -0.378626 -0.696529 0.249554 0.189835 0.202891 0.249029 0.190380 0.193849 0.198847 0.189052 0.230046 0.199544 0.215258 0.188304 0.192760 0.191571 0.214888 0.261486 0.189391 0.186725 0.319350 0.196224 0.194391 0.243365 0.215950 0.353091 0.357011 0.373546 0.209080 0.209954 0.215428 0.374804 0.367885 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O N C C C C C C C C C C C C C C C -0.077169 -0.076530 -0.093633 -0.106019 -0.301248 -0.124176 -0.034123 0.015573 0.169885 0.005854 0.121667 0.007894 0.061429 -0.039112 0.008533 0.102296 0.077236 0.022466 0.206435 0.034122 0.080689 -0.062068 0.00000 4.68899586e-01 1.09261167e+00 -1.56925833e+00 2.22301215e+02 1.16022752e+01 1.95271420e+02 -6.23675422e+00 -3.58666637e+00 1.60295484e+02 -13.7792 -12.3258 -11.7619 -4.9446 -0.0004 -0.0002 0.0007 5.7632 14.1379 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.1624 -3.6048 12.7685 31.4553 35.9646 47.2030 53.5900 59.4762 73.3224 80.0463 87.3235 97.5417 111.1358 123.4424 128.4240 139.3342 148.7643 168.1782 190.6104 206.8281 224.2312 232.0390 256.9586 268.3819 278.3066 280.9513 301.5537 315.3343 329.9369 347.7859 376.1657 410.9691 429.3248 445.6326 451.1636 466.1902 494.6603 520.9064 537.3031 564.4319 579.3336 582.6202 620.8799 648.6559 680.6548 718.3980 721.8996 736.0033 767.5436 790.1126 822.4582 829.4115 847.2279 886.8062 900.4140 901.8382 911.1013 942.5680 961.6167 967.3188 993.3516 998.9381 1008.9847 1012.3813 1016.1496 1028.8499 1049.8702 1055.5177 1068.8120 1076.9632 1077.7464 1079.7272 1085.1922 1090.8080 1123.1615 1135.5735 1158.6611 1186.9133 1188.7908 1195.3306 1206.6336 1218.9725 1222.7313 1230.0039 1243.6259 1247.4445 1259.0411 1263.5284 1273.0202 1280.4462 1282.4952 1284.7900 1291.6262 1294.6266 1295.6392 1303.8917 1306.5911 1332.1277 1334.8680 1349.5733 1351.2517 1353.3511 1354.6488 1361.6695 1365.2215 1386.4508 1388.2145 1400.7062 1426.1767 1454.7103 1458.8763 1460.8945 1463.3683 1464.8878 1470.0072 1471.0297 1476.8073 1477.2157 1483.4794 1488.1103 1503.2613 1614.6904 2931.4198 2944.3876 2950.0247 2950.8030 2955.0859 2961.9676 2963.7137 2967.7445 2971.1093 2973.2402 2977.6084 2979.5265 2982.9944 2983.3535 2986.4214 2989.1404 2995.8168 3010.0132 3025.6322 3038.5196 3048.6626 3049.4882 3067.7290 3070.0761 3085.8385 3288.0038 3477.7587 3510.3736 3524.3438 3553.2803 3606.7657 5.1128 2.5796 2.3450 3.7133 4.8282 5.3521 4.4296 4.2684 2.2975 2.3673 4.6249 4.1532 3.1276 1.9057 3.2821 3.6805 2.3634 3.6695 4.9923 5.1968 3.5557 1.1011 3.9285 1.1861 3.7916 2.9509 4.8598 4.0315 5.0348 4.6822 4.6238 3.0004 1.3816 2.3232 2.9040 1.1682 2.7291 2.6062 3.0264 1.9037 1.4038 1.7304 1.7785 1.7892 3.8161 1.0660 1.1065 1.1845 1.6406 1.8705 2.8102 2.8407 1.6058 1.9063 1.9984 2.3385 2.6208 2.1275 1.8852 7.1587 3.8993 4.1690 2.8143 1.5317 2.5297 2.6461 3.2186 2.3703 2.5540 2.6648 2.4426 2.2185 2.2597 2.7596 2.5869 1.7690 1.1338 1.6840 1.1541 1.2482 1.3147 1.3456 1.3986 1.4417 1.1591 1.3605 1.2828 1.2100 1.2580 1.0305 1.1506 1.1829 1.0898 1.1919 1.3130 1.2457 1.1875 1.3954 1.3363 1.4383 1.4540 1.4960 1.5608 1.4445 1.3620 1.4294 1.2171 1.5836 1.7069 1.0773 1.0751 1.0697 1.0765 1.0904 1.0832 1.0792 1.0741 1.0497 1.0872 1.0908 1.9509 6.4324 1.0828 1.0584 1.0588 1.0588 1.0593 1.0593 1.0810 1.0587 1.0366 1.0818 1.0628 1.0648 1.0850 1.0876 1.0956 1.0687 1.1002 1.1032 1.1044 1.1042 1.1020 1.1077 1.1007 1.0993 1.0972 1.0636 1.0646 1.0646 1.0646 1.0769 1.0671 0.0005 0.0000 0.0002 0.0022 0.0037 0.0070 0.0075 0.0089 0.0073 0.0089 0.0208 0.0233 0.0228 0.0171 0.0319 0.0421 0.0308 0.0612 0.1069 0.1310 0.1053 0.0349 0.1528 0.0503 0.1730 0.1372 0.2604 0.2362 0.3229 0.3337 0.3855 0.2986 0.1500 0.2718 0.3483 0.1496 0.3934 0.4166 0.5148 0.3573 0.2776 0.3461 0.4040 0.4436 1.0417 0.3241 0.3397 0.3780 0.5695 0.6880 1.1200 1.1514 0.6791 0.8833 0.9546 1.1206 1.2818 1.1136 1.0271 3.9466 2.2670 2.4511 1.6881 0.9250 1.5390 1.6503 2.0902 1.5559 1.7190 1.8210 1.6716 1.5239 1.5679 1.9346 1.9227 1.3440 0.8968 1.3977 0.9610 1.0508 1.1278 1.1780 1.2320 1.2851 1.0562 1.2473 1.1981 1.1381 1.2012 0.9955 1.1150 1.1504 1.0712 1.1770 1.2986 1.2478 1.1944 1.4590 1.4029 1.5434 1.5642 1.6144 1.6875 1.5780 1.4956 1.6189 1.3820 1.8306 2.0456 1.3432 1.3481 1.3451 1.3582 1.3786 1.3791 1.3759 1.3802 1.3495 1.4097 1.4231 2.5975 9.8810 5.4821 5.4064 5.4292 5.4318 5.4503 5.4756 5.5944 5.4938 5.3913 5.6345 5.5519 5.5695 5.6885 5.7032 5.7569 5.6262 5.8177 5.8888 5.9568 6.0067 6.0345 6.0693 6.1032 6.1047 6.1560 6.7749 7.5860 7.7294 7.7911 8.0107 8.1787 0.8334 0.2208 0.1886 0.5630 1.6355 0.6391 4.7228 2.9256 0.3679 0.2281 0.7592 6.8535 2.2041 0.2690 1.1605 1.4781 0.1811 4.0939 6.3152 5.5742 10.4123 0.0029 15.9388 125.0903 15.1446 12.1800 3.8181 2.9245 11.2425 7.6346 48.5652 8.0868 88.2564 59.3960 20.7689 117.6502 20.3354 30.4634 33.2710 78.8531 139.8515 45.2986 56.4787 44.4630 51.8200 19.6692 0.6307 8.1550 1.0765 1.3973 4.4061 5.9386 5.8258 5.7704 13.1511 1.3101 13.1308 22.2182 19.0575 91.1569 97.1789 0.6811 127.9736 5.9302 38.7133 20.6555 2.0976 15.7609 22.5888 2.1500 2.0555 3.0705 21.8477 2.0872 4.9175 3.3745 49.8166 1.5568 5.0049 24.4455 2.9747 12.3568 3.7257 9.3924 38.2652 45.7896 0.3971 42.6200 29.0093 0.3078 4.1967 6.6135 0.1277 12.3667 24.7106 18.1271 19.8834 3.7355 4.1614 13.2100 10.0976 11.0097 7.7419 5.2058 6.1285 180.3045 10.5300 24.9238 12.7702 3.7162 0.2891 0.6715 1.4647 21.4398 1.7310 12.0264 4.9189 10.3377 4.2166 27.5066 127.9547 185.6535 75.1484 14.1885 0.8441 0.3617 0.7199 43.2430 0.4807 143.0339 36.1550 58.9733 39.8274 40.0838 94.7453 16.3801 5.7343 29.6642 0.9650 1.8580 0.4462 80.6634 145.4320 35.9871 97.9963 55.5071 4.4520 108.1249 58.2513 13.7241 13.9144 30.4292 14.3171 8 8 8 8 8 8 7 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 0.18 0.01 0.00 0.14 0.01 -0.09 0.09 -0.02 0.17 -0.05 0.00 -0.16 0.06 0.00 0.07 -0.12 0.02 0.01 -0.03 0.02 -0.06 -0.05 -0.02 -0.04 0.10 0.01 0.03 -0.02 -0.02 -0.09 0.07 0.01 -0.07 -0.03 -0.03 -0.04 -0.04 -0.01 -0.11 0.04 0.00 0.08 -0.07 -0.01 0.04 -0.04 0.01 -0.06 -0.04 0.02 -0.10 -0.05 -0.03 0.05 0.02 0.01 0.03 -0.10 0.01 0.15 -0.03 0.02 0.03 -0.07 -0.01 0.16 0.12 0.00 0.07 -0.05 -0.03 0.00 -0.09 0.01 -0.05 0.06 0.01 -0.13 -0.03 -0.02 -0.12 0.01 -0.04 -0.09 -0.04 -0.02 -0.10 0.04 -0.08 -0.02 -0.04 -0.03 -0.11 -0.05 -0.02 -0.13 -0.04 -0.01 0.10 -0.06 -0.02 0.12 -0.14 0.04 0.03 -0.11 0.01 -0.04 -0.05 0.06 -0.10 -0.04 0.02 -0.13 -0.06 -0.01 -0.03 0.03 -0.08 0.07 -0.06 0.02 -0.09 -0.18 0.07 0.13 -0.09 0.00 0.24 0.05 0.01 0.03 -0.04 0.02 0.11 0.21 0.00 0.05 0.12 0.01 -0.15 0.10 -0.02 0.17 0.00 -0.06 0.18 -0.08 0.00 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