Gaussian 09 GINC-KIMIK2033 CBGUSER 000210630 EM64L-G09RevD.01 20-Nov-2017 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 338.25099999999975 0 1 AuxInfo=1/0/N:12,26,27,10,22,24,23,25,8,9,18,20,19,21,6,7,11,13,16,17,5,15,14,4,3,2,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(19,20)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,19.3,20.3,22.3,25.1/rA:56OOO1NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s4;s1s11;s2;s1s3s14;s14;s14;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s18;s19;s20;s21;s2;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20389.inp" -scrdir="/scratch/" chk=000210630.chk nprocshared=4 mem=7GB #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 000210630 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 16 16 16 14 12 12 12 12 12 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 1 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 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 0 0 0 2 0 0 0 0 0 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 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 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 R53 R54 R55 R56 R57 R58 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 13 15 14 50 15 5 11 12 6 7 28 8 29 30 9 31 32 10 33 34 10 35 36 37 38 13 39 40 41 42 43 44 45 15 16 17 18 20 19 21 22 46 23 47 24 48 25 49 26 51 27 52 26 53 27 54 55 56 1.4665 1.3668 1.432 0.9907 1.2075 1.5123 1.4968 1.4935 1.5474 1.5456 1.1203 1.5338 1.1078 1.1058 1.5335 1.1104 1.1072 1.5347 1.1068 1.1061 1.5346 1.1066 1.1066 1.1053 1.1071 1.5342 1.1094 1.1147 1.1017 1.0999 1.1037 1.1035 1.1035 1.5525 1.5231 1.5197 1.4014 1.4013 1.402 1.4018 1.3973 1.0925 1.3974 1.0929 1.3973 1.0923 1.3971 1.093 1.3989 1.089 1.3983 1.0885 1.3985 1.0889 1.3988 1.0887 1.0887 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A96 A97 A98 A99 A100 A101 A102 A103 A104 13 14 5 5 11 4 4 4 6 6 7 5 5 5 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 7 7 7 10 10 35 8 8 8 9 9 37 4 4 4 13 13 39 4 4 4 41 41 42 1 1 1 11 11 44 2 2 2 15 15 16 1 1 3 14 14 18 14 14 19 16 16 22 17 17 23 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 15 50 11 12 12 6 7 28 7 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 10 35 36 35 36 36 9 37 38 37 38 38 13 39 40 39 40 40 41 42 43 42 43 43 11 44 45 44 45 45 15 16 17 16 17 17 3 14 14 18 20 20 19 21 21 22 46 46 23 47 47 24 48 48 25 49 49 26 51 51 27 52 52 26 53 53 27 54 54 24 55 55 25 56 56 118.5951 110.8777 112.7147 111.7543 110.0227 108.7478 110.1842 110.9412 109.0951 108.9497 108.8908 110.7563 109.3048 110.6844 110.2459 109.8096 105.9302 110.6388 111.2048 109.6358 109.6022 110.0419 105.5995 111.3906 109.9208 109.6613 109.7816 109.8985 106.0475 111.3978 109.5078 109.9652 109.953 109.9128 105.9588 111.0326 110.0788 109.7063 110.0885 109.668 106.1481 105.6975 112.9764 113.0843 109.9558 109.6192 105.5306 109.1267 114.7403 109.1458 108.6825 106.7221 108.1238 109.2379 108.7257 101.3073 112.8358 113.3822 110.6435 108.2767 110.3808 105.5194 109.4034 111.7629 111.3975 122.9192 108.1974 128.8326 121.0921 118.9017 119.983 119.315 120.6317 120.0377 119.8326 120.3979 119.769 119.877 119.6847 120.4367 119.9599 119.5825 120.4553 119.7922 120.3254 119.8769 120.2076 119.7759 120.0162 120.1347 119.7889 120.0763 120.0885 119.8466 120.0642 120.2298 119.7285 120.0417 119.9233 120.0293 120.0469 119.9283 120.0496 120.0221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 15 15 15 13 13 50 50 50 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 4 4 4 7 7 7 28 28 28 4 4 4 6 6 6 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 4 4 4 39 39 39 40 40 40 2 2 16 16 17 17 2 2 15 15 17 17 2 2 15 15 16 16 14 14 20 20 14 14 18 18 14 14 21 21 14 14 19 19 16 16 46 46 17 17 47 47 16 16 48 48 17 17 49 49 18 18 51 51 19 19 52 52 20 20 53 53 21 21 54 54 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 13 13 13 15 15 14 14 14 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 11 44 45 3 14 15 16 17 6 7 28 6 7 28 13 39 40 13 39 40 41 42 43 41 42 43 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 10 35 36 10 35 36 10 35 36 9 37 38 9 37 38 9 37 38 8 37 38 8 37 38 8 37 38 1 44 45 1 44 45 1 44 45 1 3 1 3 1 3 18 20 18 20 18 20 19 21 19 21 19 21 22 46 22 46 24 48 24 48 23 47 23 47 25 49 25 49 26 51 26 51 27 52 27 52 26 53 26 53 27 54 27 54 24 55 24 55 25 56 25 56 22 55 22 55 23 56 23 56 -74.874 48.6522 165.2296 3.5797 -178.8034 -48.7702 70.961 -168.5686 172.5543 53.0266 -67.639 -62.9259 177.5464 56.8808 -111.9261 127.794 8.0022 122.6101 2.3301 -117.4616 176.1277 -61.6564 59.8466 -57.8628 64.3531 -174.1439 -178.5196 -56.8599 59.4425 -58.3151 63.3446 179.6471 60.4429 -177.8974 -61.5949 177.7542 -60.1958 56.2067 58.4376 -179.5124 -63.1099 -60.3572 61.6929 178.0953 56.9718 -64.9365 178.8502 -64.1331 173.9585 57.7452 179.5203 57.6119 -58.6014 -57.3171 -179.1642 64.793 179.6978 57.8506 -58.1922 63.9906 -57.8565 -173.8993 -54.6732 -176.8377 66.7093 67.3157 -54.8488 -171.3018 -176.4141 61.4214 -55.0316 54.8673 177.0261 -66.5377 176.4561 -61.385 55.0511 -67.273 54.8858 171.322 176.3721 55.3147 -71.4715 -61.391 177.5516 50.7654 54.1937 -66.8637 166.3501 18.9693 -163.5989 -101.3735 76.0583 134.7707 -47.7975 -160.7056 21.0475 -41.657 140.0961 82.4134 -95.8335 -18.1261 163.304 -135.5978 45.8323 101.6759 -76.8939 -178.9867 0.7511 -0.7586 178.9793 179.0884 -0.3607 0.8216 -178.6275 -178.5508 1.8941 0.0276 -179.5274 178.4738 -2.3835 -0.0857 179.057 0.2216 -179.9862 -179.5179 0.2743 0.1104 -179.8723 179.6621 -0.3206 -0.3464 179.9562 179.0978 -0.5996 0.006 179.8985 -179.1406 0.7519 0.2533 179.9857 -179.5384 0.194 -0.19 179.9067 179.7927 -0.1107 -0.1908 -179.9231 179.506 -0.2264 0.1317 -179.965 -179.7605 0.1429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 327 336 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 56 56 56 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= 24310 NPrTT= 122919 LenC2= 20038 LenP2D= 60389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 7.92D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00289 0.00323 0.00398 0.00446 0.00477 0.00494 0.00561 0.00589 0.00853 0.00908 0.01244 0.01440 0.01473 0.01498 0.01845 0.01933 0.01986 0.02071 0.02081 0.02093 0.02096 0.02105 0.02106 0.02108 0.02111 0.02112 0.02114 0.02115 0.02117 0.02118 0.02118 0.02154 0.02208 0.03666 0.03865 0.03915 0.04125 0.04346 0.04748 0.04805 0.04869 0.05069 0.05148 0.05251 0.05465 0.05499 0.05598 0.05696 0.05997 0.06630 0.06819 0.07267 0.07379 0.07632 0.07948 0.08070 0.08116 0.08139 0.08197 0.08472 0.08725 0.09038 0.09425 0.11650 0.12012 0.12143 0.12460 0.13330 0.14394 0.15600 0.15820 0.15892 0.15994 0.15996 0.16000 0.16001 0.16001 0.16002 0.16006 0.16020 0.16039 0.16051 0.16087 0.16321 0.17078 0.17861 0.18686 0.20441 0.21335 0.21701 0.21993 0.22018 0.22022 0.22036 0.22571 0.23303 0.23688 0.24410 0.24890 0.25925 0.26465 0.27229 0.27510 0.27837 0.27905 0.28579 0.28711 0.28828 0.29051 0.29498 0.30650 0.31392 0.31693 0.32106 0.32428 0.32552 0.32753 0.32841 0.32889 0.32906 0.32935 0.32948 0.32967 0.33018 0.33059 0.33103 0.33195 0.33311 0.33471 0.33512 0.33559 0.34110 0.34223 0.34522 0.34541 0.34713 0.34929 0.34942 0.34959 0.34963 0.34978 0.34994 0.35740 0.36414 0.40330 0.41610 0.41774 0.41808 0.42149 0.42984 0.45099 0.45550 0.45646 0.45790 0.45886 0.46075 0.46147 0.47562 0.49471 0.52969 0.90452 RFO step: Lambda=-4.33203374D-08. 1 2 0.00124678 0.00000071 0.00000041 0.00000010 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 R53 R54 R55 R56 R57 R58 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 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 2.84058 2.63358 2.77062 1.87726 2.36031 2.83043 2.80420 2.79430 2.92685 2.93441 2.12558 2.92589 2.09670 2.08957 2.92315 2.09084 2.09640 2.91980 2.09787 2.09235 2.91969 2.09146 2.09784 2.09241 2.09686 2.91223 2.09316 2.09252 2.08718 2.11391 2.08284 2.08244 2.07931 2.94416 2.93795 2.91770 2.67773 2.67859 2.67487 2.67564 2.67218 2.07079 2.67066 2.06496 2.66647 2.06747 2.66761 2.06720 2.66954 2.07104 2.67056 2.07123 2.67366 2.07109 2.67248 2.07078 2.07078 2.07115 2.04055 1.87306 1.99005 2.02781 1.96545 1.95133 1.92824 1.91730 1.91180 1.87317 1.87986 1.94921 1.89248 1.93187 1.91687 1.89758 1.87438 1.95422 1.93564 1.87953 1.90771 1.91365 1.87102 1.95291 1.90507 1.91012 1.90308 1.92817 1.86212 1.94135 1.91131 1.91053 1.93026 1.90689 1.86172 1.92852 1.92468 1.90794 1.92812 1.90653 1.86688 1.90540 1.93500 1.94761 1.89975 1.91131 1.86390 1.90221 1.98564 1.93434 1.88177 1.86772 1.88788 1.93973 1.89390 1.81789 1.93870 1.94142 1.92827 1.91287 1.91612 1.86935 1.89348 1.91635 1.95550 2.15792 1.91865 2.20585 2.14901 2.05280 2.08105 2.08945 2.10902 2.08448 2.09876 2.09925 2.08517 2.09792 2.07247 2.11271 2.10112 2.07082 2.11122 2.09889 2.09725 2.08704 2.10070 2.08678 2.09570 2.09990 2.08784 2.09545 2.09973 2.08892 2.09453 2.09967 2.08810 2.09541 2.08499 2.09909 2.09910 2.08551 2.09951 2.09816 -1.41654 0.72008 2.77453 -0.00237 3.09954 -0.61739 1.46072 -2.69543 -3.08854 1.06063 -1.01088 -0.75869 -2.89269 1.31898 -1.92883 2.26161 0.18629 1.99552 -0.09721 -2.17253 -3.13515 -1.03482 1.09702 -0.79424 1.30610 -2.84525 -3.10950 -0.99505 1.05675 -0.96611 1.14834 -3.08304 1.07009 -3.09865 -1.04684 3.13454 -1.01258 1.02957 0.97750 3.11356 -1.12747 -1.05447 1.08159 3.12374 0.97676 -1.13123 3.11996 -1.12346 3.05173 1.01973 3.11346 1.00546 -1.02653 -0.98872 -3.12761 1.12026 -3.14062 1.00367 -1.03164 1.09632 -1.04258 -3.07788 -0.95984 -3.09653 1.13887 1.14931 -0.98738 -3.03516 -3.09274 1.05376 -0.99403 0.96166 3.09633 -1.13789 3.08959 -1.05893 0.99003 -1.14946 0.98522 3.03417 -3.05314 1.11957 -1.03610 -0.93881 -3.04928 1.07823 1.09299 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-0.00048 -0.00052 -0.00049 -0.00075 -0.00079 -0.00076 -0.00054 -0.00055 -0.00050 -0.00039 -0.00040 -0.00035 -0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00004 -0.00011 -0.00011 -0.00006 0.00020 0.00022 0.00019 0.00006 0.00008 0.00005 0.00016 0.00018 0.00015 -0.00002 -0.00004 -0.00003 -0.00003 -0.00005 -0.00003 -0.00004 -0.00007 -0.00005 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00004 -0.00004 -0.00003 -0.00006 0.00004 0.00006 0.00006 0.00006 0.00007 0.00007 0.00004 0.00006 0.00006 -0.00004 -0.00007 -0.00006 -0.00003 -0.00006 -0.00005 -0.00003 -0.00006 -0.00005 0.00018 0.00008 0.00018 0.00012 0.00002 0.00012 0.00020 0.00009 0.00019 0.00030 0.00021 0.00033 0.00025 0.00020 0.00012 -0.00035 -0.00046 -0.00049 -0.00060 -0.00028 -0.00038 -0.00167 -0.00146 -0.00158 -0.00138 -0.00164 -0.00143 -0.00002 0.00008 0.00009 0.00019 0.00000 0.00009 -0.00010 -0.00001 0.00018 0.00021 -0.00002 0.00000 -0.00017 -0.00021 0.00003 -0.00001 -0.00003 -0.00002 -0.00013 -0.00012 -0.00001 0.00003 -0.00004 0.00000 0.00004 0.00002 -0.00005 -0.00007 0.00000 -0.00002 0.00004 0.00002 -0.00003 0.00000 -0.00004 0.00000 0.00003 0.00004 0.00000 0.00001 0.00003 -0.00001 0.00004 0.00001 -0.00003 -0.00004 -0.00001 -0.00002 2.84053 2.63359 2.77058 1.87727 2.36033 2.83038 2.80412 2.79424 2.92686 2.93443 2.12557 2.92590 2.09670 2.08957 2.92312 2.09083 2.09640 2.91981 2.09787 2.09235 2.91969 2.09145 2.09784 2.09241 2.09686 2.91227 2.09317 2.09252 2.08720 2.11392 2.08281 2.08244 2.07931 2.94412 2.93796 2.91776 2.67774 2.67856 2.67487 2.67562 2.67215 2.07079 2.67064 2.06497 2.66649 2.06746 2.66763 2.06718 2.66956 2.07104 2.67056 2.07122 2.67364 2.07109 2.67246 2.07078 2.07078 2.07115 2.04057 1.87306 1.99006 2.02807 1.96532 1.95146 1.92820 1.91731 1.91179 1.87312 1.87980 1.94917 1.89250 1.93189 1.91688 1.89755 1.87441 1.95422 1.93562 1.87950 1.90772 1.91367 1.87101 1.95295 1.90506 1.91010 1.90308 1.92815 1.86212 1.94135 1.91133 1.91053 1.93025 1.90688 1.86173 1.92852 1.92466 1.90794 1.92812 1.90654 1.86689 1.90537 1.93492 1.94760 1.89983 1.91132 1.86392 1.90221 1.98568 1.93436 1.88175 1.86769 1.88788 1.93982 1.89399 1.81783 1.93859 1.94146 1.92823 1.91277 1.91618 1.86922 1.89339 1.91654 1.95556 2.15792 1.91858 2.20592 2.14890 2.05291 2.08104 2.08927 2.10921 2.08447 2.09876 2.09924 2.08518 2.09793 2.07248 2.11269 2.10112 2.07082 2.11122 2.09888 2.09728 2.08702 2.10071 2.08678 2.09570 2.09990 2.08784 2.09545 2.09973 2.08891 2.09454 2.09968 2.08808 2.09542 2.08498 2.09909 2.09911 2.08550 2.09952 2.09817 -1.41587 0.72073 2.77515 -0.00255 3.09928 -0.61732 1.46066 -2.69547 -3.08790 1.06122 -1.01022 -0.75795 -2.89201 1.31974 -1.92931 2.26110 0.18581 1.99478 -0.09800 -2.17329 -3.13569 -1.03537 1.09652 -0.79462 1.30570 -2.84560 -3.10956 -0.99511 1.05675 -0.96613 1.14832 -3.08300 1.06998 -3.09876 -1.04690 3.13474 -1.01236 1.02976 0.97757 3.11364 -1.12742 -1.05431 1.08177 3.12389 0.97674 -1.13128 3.11993 -1.12349 3.05168 1.01970 3.11341 1.00540 -1.02658 -0.98874 -3.12763 1.12022 -3.14064 1.00366 -1.03168 1.09628 -1.04260 -3.07794 -0.95980 -3.09647 1.13893 1.14936 -0.98731 -3.03509 -3.09270 1.05381 -0.99397 0.96162 3.09626 -1.13795 3.08955 -1.05899 0.98998 -1.14949 0.98515 3.03412 -3.05296 1.11965 -1.03593 -0.93869 -3.04927 1.07834 1.09318 -1.01739 3.11022 0.39295 -2.78976 -1.69902 1.40145 2.44167 -0.74104 -2.63542 0.53389 -0.54558 2.62373 1.57310 -1.54077 0.26709 -2.89768 -1.80862 1.30980 2.36926 -0.79550 -3.11900 0.02131 -0.00555 3.13476 3.11706 -0.03177 0.00207 3.13643 3.12264 -0.03260 0.00389 3.13183 -3.11725 0.02804 0.00124 -3.13666 0.00499 -3.13789 -3.13533 0.00497 -0.00639 3.13552 -3.13402 0.00789 0.00201 -3.13895 -3.13218 0.01005 -0.00391 3.14051 3.13401 -0.00476 -0.00088 3.14074 -3.14118 0.00044 0.00370 -3.14028 -3.13821 0.00099 -0.00261 3.13895 3.13834 -0.00328 0.00143 -3.13777 3.14019 0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.006155 0.001247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.309130e-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 R53 R54 R55 R56 R57 R58 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 13 15 14 50 15 5 11 12 6 7 28 8 29 30 9 31 32 10 33 34 10 35 36 37 38 13 39 40 41 42 43 44 45 15 16 17 18 20 19 21 22 46 23 47 24 48 25 49 26 51 27 52 26 53 27 54 55 56 1.5032 1.3936 1.4661 0.9934 1.249 1.4978 1.4839 1.4787 1.5488 1.5528 1.1248 1.5483 1.1095 1.1058 1.5469 1.1064 1.1094 1.5451 1.1101 1.1072 1.545 1.1068 1.1101 1.1073 1.1096 1.5411 1.1077 1.1073 1.1045 1.1186 1.1022 1.102 1.1003 1.558 1.5547 1.544 1.417 1.4174 1.4155 1.4159 1.4141 1.0958 1.4133 1.0927 1.411 1.0941 1.4116 1.0939 1.4127 1.0959 1.4132 1.096 1.4148 1.096 1.4142 1.0958 1.0958 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A96 A97 A98 A99 A100 A101 A102 A103 A104 13 14 5 5 11 4 4 4 6 6 7 5 5 5 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 7 7 7 10 10 35 8 8 8 9 9 37 4 4 4 13 13 39 4 4 4 41 41 42 1 1 1 11 11 44 2 2 2 15 15 16 1 1 3 14 14 18 14 14 19 16 16 22 17 17 23 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 15 50 11 12 12 6 7 28 7 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 10 35 36 35 36 36 9 37 38 37 38 38 13 39 40 39 40 40 41 42 43 42 43 43 11 44 45 44 45 45 15 16 17 16 17 17 3 14 14 18 20 20 19 21 21 22 46 46 23 47 47 24 48 48 25 49 49 26 51 51 27 52 52 26 53 53 27 54 54 24 55 55 25 56 56 116.9151 107.3187 114.0216 116.1847 112.6121 111.8031 110.4798 109.853 109.5378 107.3249 107.708 111.6815 108.431 110.688 109.8287 108.7236 107.3942 111.9684 110.9039 107.689 109.3036 109.6439 107.2015 111.8935 109.1525 109.4416 109.0385 110.476 106.6916 111.2313 109.51 109.4654 110.5959 109.2568 106.6687 110.496 110.2761 109.3167 110.473 109.236 106.9646 109.1716 110.8671 111.5898 108.8475 109.51 106.7938 108.9886 113.7688 110.8295 107.8177 107.0126 108.1673 111.1381 108.5124 104.1577 111.0796 111.2352 110.4815 109.5993 109.7856 107.1056 108.4886 109.7988 112.0419 123.6399 109.9306 126.3856 123.1291 117.6169 119.2352 119.7168 120.8381 119.4317 120.2503 120.2784 119.4713 120.2018 118.7439 121.0495 120.3854 118.649 120.9642 120.2573 120.1637 119.5787 120.3614 119.5635 120.075 120.3152 119.6244 120.0604 120.3057 119.6863 120.008 120.302 119.6395 120.0583 119.4612 120.269 120.2698 119.4909 120.2933 120.2156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 15 15 15 13 13 50 50 50 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 4 4 4 7 7 7 28 28 28 4 4 4 6 6 6 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 4 4 4 39 39 39 40 40 40 2 2 16 16 17 17 2 2 15 15 17 17 2 2 15 15 16 16 14 14 20 20 14 14 18 18 14 14 21 21 14 14 19 19 16 16 46 46 17 17 47 47 16 16 48 48 17 17 49 49 18 18 51 51 19 19 52 52 20 20 53 53 21 21 54 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 13 13 13 15 15 14 14 14 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 11 44 45 3 14 15 16 17 6 7 28 6 7 28 13 39 40 13 39 40 41 42 43 41 42 43 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 10 35 36 10 35 36 10 35 36 9 37 38 9 37 38 9 37 38 8 37 38 8 37 38 8 37 38 1 44 45 1 44 45 1 44 45 1 3 1 3 1 3 18 20 18 20 18 20 19 21 19 21 19 21 22 46 22 46 24 48 24 48 23 47 23 47 25 49 25 49 26 51 26 51 27 52 27 52 26 53 26 53 27 54 27 54 24 55 24 55 25 56 25 56 22 55 22 55 23 56 23 -81.162 41.2573 158.969 -0.136 177.5903 -35.374 83.6929 -154.4369 -176.9606 60.7698 -57.9194 -43.4695 -165.7391 75.5717 -110.514 129.5809 10.6738 114.3352 -5.57 -124.4771 -179.631 -59.2906 62.8545 -45.5065 74.8338 -163.021 -178.1614 -57.0124 60.5474 -55.3541 65.7949 -176.6454 61.3116 -177.5394 -59.9796 179.596 -58.0167 58.9898 56.0067 178.394 -64.5995 -60.417 61.9703 178.9768 55.9643 -64.8148 178.7603 -64.3695 174.8514 58.4265 178.3879 57.6088 -58.8161 -56.6494 -179.199 64.1864 -179.9442 57.5062 -59.1084 62.8144 -59.7352 -176.3498 -54.9948 -177.4179 65.2526 65.8505 -56.5726 -173.9021 -177.2011 60.3758 -56.9537 55.0992 177.4069 -65.1966 177.0203 -60.672 56.7245 -65.859 56.4487 173.8452 -174.932 64.1468 -59.3643 -53.7897 -174.711 61.778 62.6235 -58.2978 178.1911 22.4975 -159.8538 -97.366 80.2826 139.8861 -42.4652 -150.9781 30.6161 -31.231 150.3632 90.1478 -88.2579 15.3986 -165.9408 -103.5355 75.1251 135.8426 -45.4967 -178.7046 1.2163 -0.3234 179.5975 178.5945 -1.8253 0.1244 179.7047 178.9037 -1.8797 0.224 179.4407 -178.5952 1.6188 0.0693 -179.7168 0.2875 -179.7865 -179.634 0.292 -0.3655 179.6506 -179.5638 0.4523 0.1127 -179.8497 -179.4577 0.5798 -0.2238 179.939 179.5636 -0.2737 -0.0486 179.9513 -179.9742 0.0257 0.2103 -179.9272 -179.8059 0.0566 -0.1509 179.8492 179.8114 -0.1885 0.0837 -179.779 179.9203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 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0.00672 -0.05210 -0.00746 0.01546 -0.01622 0.00129 0.02013 0.01084 -0.01349 -0.00261 -0.00241 0.00618 -0.00473 -0.00111 -0.00907 -0.00389 0.00829 -0.00248 -0.00838 0.00640 -0.03739 -0.06171 -0.03323 0.16932 0.07402 0.23037 -0.10753 0.16087 0.07544 0.61047 0.06604 -0.00848 -0.19916 -0.12904 -0.16631 -0.07616 0.05671 -0.43965 -0.11920 -0.39635 0.13777 -0.10593 0.19871 0.09783 0.16739 -0.16952 0.13078 0.01603 0.11075 0.17639 0.01402 -0.17676 0.16103 -0.01360 -0.43999 -0.14284 -0.09807 -0.07285 0.23718 0.44783 -0.55882 -0.09358 -0.07934 0.11325 -0.53076 -0.14588 0.01338 0.01330 0.43623 -0.03092 0.12823 -0.06410 -0.16114 0.13317 0.36572 -0.49199 0.10458 0.20251 0.45749 0.14496 -0.19957 0.67340 -0.39013 -0.00651 -0.31325 0.19017 -0.06828 0.09960 -0.12721 -0.47128 0.33582 -0.53797 -0.42589 0.70461 1.01912 0.28793 1.90947 1.28446 0.55183 0.07452 -0.20117 -0.84261 -0.05132 0.13466 0.27466 -0.17255 -0.38990 0.49350 -0.22373 0.43390 -0.11814 -0.05363 0.40634 0.21707 -0.20010 0.29698 -0.17029 0.06227 -0.24875 -0.07117 -0.31541 0.42481 -0.42942 0.09756 0.04048 -0.12869 -0.00024 -0.15152 0.15318 0.02417 0.67962 1.27743 1.01832 -1.15406 -0.23975 0.05808 -1.11164 1.85385 1.00750 1.45359 0.06567 -0.67222 1.17503 0.96940 -0.57267 0.77905 -0.30208 0.15813 -0.04207 0.07701 0.13856 0.57059 0.30298 -0.38553 0.18538 -0.08752 -0.14883 0.01361 0.24429 -0.21585 0.23392 0.01319 -0.10452 0.35541 -0.79125 -0.60017 0.01220 -0.12974 -0.16059 0.14090 0.17973 0.09688 -0.30625 0.05028 -0.23400 -0.06845 0.20332 -0.12097 -0.00791 0.26691 0.29625 0.20650 -0.90109 0.62568 -1.06207 0.25080 -0.27851 -0.31466 -1.01525 -0.45193 1.82396 0.03498 0.88667 -1.59372 1.49238 -0.33534 -1.07022 -0.96658 0.09676 -0.52153 0.47997 0.64718 -1.80341 -0.27975 0.52676 0.00598 -1.01952 0.82090 -0.44456 -0.35003 -1.55517 0.86921 -0.13362 -0.00704 0.01269 -0.00002 -0.06197 -0.08015 -0.00184 0.02094 -0.01093 -0.07794 -0.02378 0.00244 -0.01135 -0.08841 -0.00194 0.00502 0.00723 -0.01068 -0.01567 -0.01067 0.03776 -0.01754 -0.06691 -0.04090 -0.00495 0.02800 -0.01959 0.00060 -0.00431 0.00932 0.00655 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 2.5620 -0.1385 -1.5228 2.9837 -154.1280 -156.9565 -151.9018 -0.1146 -1.5317 2.6998 0.2008 -2.6277 2.4269 -0.1146 -1.5317 2.6998 -107.0541 -40.4339 13.9649 -17.3483 -27.6573 27.4162 -55.1812 1.1068 3.2610 -11.2555 -10465.7383 -2430.0697 -4300.0335 1291.5057 -1500.2296 1378.1709 489.5939 -1254.6871 404.3150 -2293.4043 -2513.0375 -1048.7137 265.4003 -523.6014 384.3328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:12,26,27,10,22,24,23,25,8,9,18,20,19,21,6,7,11,13,16,17,5,15,14,4,3,2,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(19,20)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,19.3,20.3,22.3,25.1/rA:56OOO1NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s4;s1s11;s2;s1s3s14;s14;s14;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s18;s19;s20;s21;s2;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2767977 0.0915584 0.0820233 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= 312 312 313 313 313 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 24310 NPrTT= 122919 LenC2= 19759 LenP2D= 59326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 9.11D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 309 309 309 309 309 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1172.15912351178 -1172.21266356905 -0.053540057272 -1172.53540476913 -0.322741200081 -1171.10744885295 1.427955916185 -1172.51928856671 -1.411839713760 -1172.68295017546 -0.163661608756 -1172.68384310862 -0.000892933156 -1172.68432528835 -0.000482179730 -1172.68444133152 -0.000116043178 -1172.68445666641 -0.000015334888 -1172.68466253860 -0.000205872186 -1172.68467243693 -0.000009898334 -1172.68467014952 0.000002287413 -1172.68467274156 -0.000002592036 -1172.68467282556 -0.000000084009 -1172.68467282702 -0.000000001455 -1172.68467282715 -0.000000000127 -1172.68467282722 -0.000000000071 -1172.68467283 18 1.167750572150e+03 -7.690572987104e+03 2.870827109380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 939524096 MDV= 939303299 LenX= 939303299 LenY= 939195274 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. 1.00798615e+00 -5.44730654e-02 -5.99118597e-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 52 53 54 55 56 8 8 8 7 6 6 6 6 6 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 1 -0.011781752 -0.010628551 -0.012514063 -0.013257461 -0.016376465 -0.012465598 0.028101091 0.039008964 0.047836641 0.009811199 0.012231553 -0.013826992 -0.006991624 -0.015774962 0.002573376 0.002721812 0.000379726 -0.003735940 -0.004695583 0.005292984 -0.005345077 0.006585748 -0.002150548 0.004147467 -0.004654878 0.003752808 0.005438786 0.002508922 0.003467055 0.005689464 0.000547065 -0.001938038 0.005902264 -0.003270540 -0.012635141 0.010815294 0.000248078 -0.002154135 -0.003608039 0.003585515 -0.007777276 0.004944305 -0.029624095 -0.024395186 -0.039103458 0.002213027 0.000505930 0.003684134 0.004552511 0.000486989 0.000570680 0.005036556 0.003071396 0.007264474 -0.003838797 -0.007403295 -0.008385893 -0.006714879 -0.007232714 -0.003508037 0.008525351 0.005733590 0.001480835 0.005640927 0.007288120 0.001783304 -0.007537075 -0.002419512 -0.000992727 -0.004038835 -0.000499173 -0.007585056 0.001519999 0.006062036 0.006415524 0.002280931 0.007730515 -0.008177608 -0.008063546 0.003938850 0.007094617 -0.000092880 0.000600376 -0.000794654 -0.002847000 0.001093643 -0.000266100 0.001513427 0.001999386 0.001280565 0.003382017 -0.000951435 0.003195499 0.002617715 -0.002324998 0.000859724 -0.000022967 0.001881434 -0.001261164 0.001056174 -0.000631989 0.000507954 -0.000693213 0.000309587 0.000274173 0.001776841 0.000883733 -0.001623124 0.000959095 0.001153552 0.001068166 -0.001125825 -0.001793223 -0.000439642 0.001839650 -0.003733384 0.002197892 0.002459615 -0.006146974 -0.000047724 -0.001326283 -0.000301670 -0.001769159 0.002802116 0.008662170 -0.004932762 -0.000900864 -0.000351476 -0.002830971 0.003922741 0.000804491 -0.001151247 0.007549068 0.000271137 0.003924540 0.001108062 0.000087826 0.001081205 0.001425658 0.000151210 0.000666668 -0.000254425 -0.001184009 0.000701266 -0.000510260 0.000036315 0.000236723 0.001786281 0.002009150 0.003735075 0.002890282 0.003597959 0.000682608 -0.004662799 -0.001689744 -0.000567765 -0.002179961 -0.000341652 -0.004216246 0.000995645 0.003252985 0.003438156 0.000942635 0.003322522 -0.003551909 -0.003820210 0.001767554 0.003209574 0.047836641 0.008328829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1172.70194018011 -1172.70209444185 -0.000154261738 -1172.70209460010 -0.000000158246 -1172.70234955553 -0.000254955438 -1172.70235517322 -0.000005617690 -1172.70235152573 0.000003647498 -1172.70235679723 -0.000005271509 -1172.70235688347 -0.000000086239 -1172.70235688536 -0.000000001885 -1172.70235688589 -0.000000000533 -1172.70235688593 -0.000000000041 -1172.70235688595 -0.000000000018 -1172.70235689 12 1.166674443472e+03 -7.604906176592e+03 2.828600050291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 939524096 MDV= 939303299 LenX= 939303299 LenY= 939195274 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. (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 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41.589276 29.115734 29.116302 29.116918 22.049492 15.955289 15.958056 15.958216 15.957500 15.960273 15.954195 15.957728 15.954354 15.955576 15.955970 15.955845 15.954338 15.954448 15.956015 15.955674 15.955955 15.954302 15.954531 15.958362 15.957100 15.958438 15.958214 15.956889 2.468962 2.694910 2.629514 1.714015 1.533652 1.502683 1.337563 1.673161 1.571846 1.608834 1.629883 1.400417 1.619684 1.478673 1.672568 1.603054 1.568372 1.435877 1.480691 1.384039 1.494767 1.589432 1.426029 1.530984 1.164469 1.539197 1.056579 1.192043 1.101747 1.655082 1.683384 1.455078 1.181061 1.379502 1.563971 1.350833 1.297842 1.159447 1.385333 1.043563 1.205371 1.363967 1.228346 1.178301 1.228529 1.229442 1.419835 1.538569 1.371299 1.281272 1.415050 1.478710 1.326763 1.300361 1.359090 1.479334 1.269419 1.383822 1.508507 1.169772 1.635962 1.296495 1.911022 1.497448 1.400278 2.282868 1.643030 1.154891 1.452380 1.673210 1.289986 1.709435 2.201424 1.443014 1.498901 1.536643 1.422595 2.116388 1.704443 1.354038 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105.841456 105.840972 1.166674443472D+03 PT16440.500S 2017-11-21T00:11:09.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13229 0.85938 0.94242 0.87917 1.12662 1.11045 1.21816 0.32707 0.24945 0.42618 1.13226 0.85948 0.93551 0.93129 1.16547 1.06583 1.23847 0.40695 0.31141 0.42808 1.13242 0.85921 0.96781 0.85207 1.18450 1.18057 1.05696 0.34167 0.36077 0.27616 1.15951 0.83072 0.83347 0.81759 0.91587 1.08112 0.97784 0.09798 0.26548 0.15023 1.17443 0.81407 0.73264 0.55430 0.87328 0.84816 0.84381 0.03022 0.04933 0.06409 1.17428 0.81417 0.72313 0.62643 0.89275 0.88692 0.88658 0.15152 0.15758 0.13966 1.17426 0.81413 0.72060 0.64662 0.88964 0.90139 0.88227 0.13477 0.16061 0.12325 1.17428 0.81424 0.72260 0.62086 0.88909 0.89373 0.88150 0.14970 0.14486 0.11636 1.17427 0.81422 0.72135 0.63030 0.89061 0.88735 0.88695 0.12500 0.15984 0.13109 1.17428 0.81427 0.72414 0.61168 0.87530 0.90185 0.88585 0.09432 0.16051 0.14970 1.17432 0.81418 0.73280 0.64845 0.81555 0.91786 0.90566 0.02554 0.19061 0.16218 1.17428 0.81428 0.73482 0.70380 0.88450 0.92009 0.87692 0.17464 0.20686 0.17700 1.17450 0.81399 0.75977 0.61050 0.72119 0.90743 0.93841 0.04191 0.14874 0.19319 1.17434 0.81362 0.72990 0.68817 0.87911 0.80127 0.88327 0.09375 0.02013 0.04069 1.17454 0.81375 0.80175 0.26659 0.87846 0.79377 0.80288 0.07935 0.08775 0.10352 1.17436 0.81378 0.75492 0.38824 0.84342 0.87143 0.88894 0.03319 -0.05851 -0.11055 1.17434 0.81384 0.75363 0.38449 0.89873 0.85717 0.85269 -0.15857 0.04053 -0.02949 1.17433 0.81399 0.75069 0.54719 0.83348 0.87188 0.93274 0.20157 0.08207 0.18253 1.17436 0.81401 0.75266 0.54454 0.90526 0.85020 0.87245 0.04306 0.22333 0.19779 1.17435 0.81402 0.75091 0.54274 0.83756 0.89454 0.89868 0.21611 0.21101 0.06372 1.17434 0.81399 0.75142 0.54867 0.95081 0.83340 0.85208 0.16969 0.15727 0.11209 1.17438 0.81409 0.75509 0.51663 0.83223 0.88462 0.90536 0.20027 0.17490 -0.01225 1.17438 0.81411 0.75438 0.51367 0.93498 0.83550 0.85296 0.15166 0.12344 0.07175 1.17438 0.81411 0.75521 0.51662 0.82834 0.86996 0.92337 0.15704 0.03440 0.15295 1.17438 0.81409 0.75429 0.51596 0.91573 0.84290 0.86566 -0.02620 0.20722 0.19406 1.17439 0.81414 0.75566 0.52562 0.82476 0.88088 0.91509 0.13422 0.12894 0.09152 1.17439 0.81413 0.75555 0.52505 0.92577 0.83488 0.86012 0.07447 0.13461 0.14668 0.51392 0.30184 0.51117 0.27521 0.51855 0.28630 0.51319 0.23457 0.51289 0.29471 0.51481 0.29135 0.51591 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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 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 54 H 1S 2S 55 H 1S 2S 56 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13237 0.85933 0.94503 0.89854 1.09509 1.11662 1.21009 0.32884 0.28189 0.42731 1.13232 0.85942 0.94055 0.93446 1.14038 1.04380 1.26173 0.38743 0.30566 0.46667 1.13253 0.85912 0.97436 0.86674 1.18943 1.14811 1.04077 0.38022 0.36505 0.26990 1.15933 0.83096 0.81898 0.77537 0.92767 1.09463 0.99885 0.10455 0.25009 0.16272 1.17443 0.81410 0.73224 0.54868 0.86643 0.85782 0.84018 0.01882 0.07579 0.05581 1.17429 0.81419 0.72192 0.63973 0.87824 0.89019 0.89312 0.13725 0.17208 0.13910 1.17429 0.81416 0.72277 0.63843 0.89097 0.90458 0.86573 0.15854 0.16662 0.09467 1.17430 0.81424 0.72183 0.63342 0.89002 0.89569 0.86719 0.15261 0.16127 0.09507 1.17430 0.81424 0.72128 0.63586 0.87877 0.88692 0.88899 0.10046 0.16354 0.14240 1.17430 0.81428 0.72365 0.62041 0.86679 0.90584 0.88108 0.08098 0.17702 0.14151 1.17431 0.81420 0.73420 0.63829 0.81226 0.91414 0.91503 0.01867 0.19667 0.16999 1.17429 0.81434 0.73412 0.70888 0.89897 0.90666 0.87070 0.18494 0.20418 0.17475 1.17453 0.81399 0.75855 0.61725 0.71494 0.92289 0.91747 0.03208 0.16788 0.17884 1.17443 0.81362 0.72725 0.71818 0.87138 0.79742 0.85526 0.08413 0.03177 0.06918 1.17465 0.81376 0.80336 0.28982 0.84151 0.77208 0.81405 0.08449 0.09782 0.09315 1.17441 0.81383 0.75263 0.42269 0.85544 0.84505 0.87668 -0.04430 -0.00995 -0.07282 1.17439 0.81388 0.75207 0.41594 0.86041 0.90467 0.81980 -0.07276 -0.14593 0.07770 1.17436 0.81401 0.74986 0.56303 0.84974 0.85184 0.91981 0.18146 0.10666 0.19118 1.17439 0.81402 0.75270 0.55630 0.86969 0.92670 0.81561 0.07244 0.23796 0.17059 1.17439 0.81402 0.75266 0.55599 0.85679 0.87002 0.88494 0.22042 0.17817 0.06917 1.17438 0.81399 0.75366 0.55086 0.89779 0.89950 0.81746 0.15361 0.13681 0.14854 1.17441 0.81412 0.75392 0.53276 0.85421 0.86011 0.89076 0.19032 0.17789 -0.00441 1.17441 0.81414 0.75424 0.52651 0.89155 0.89912 0.81437 0.15645 0.04333 0.14935 1.17442 0.81413 0.75480 0.53208 0.84538 0.84815 0.91047 0.12187 0.06697 0.15695 1.17441 0.81413 0.75466 0.52480 0.87542 0.91238 0.81823 0.02758 0.15333 0.18300 1.17442 0.81416 0.75546 0.53888 0.84088 0.86000 0.90107 0.10471 0.15544 0.09647 1.17443 0.81416 0.75559 0.53666 0.88829 0.89262 0.82035 0.12883 0.02467 0.20529 0.51311 0.31005 0.51118 0.28374 0.51772 0.27203 0.51603 0.24845 0.51124 0.29360 0.51323 0.29557 0.51502 0.28634 0.51460 0.28170 0.51317 0.29703 0.51526 0.28671 0.51329 0.29552 0.51451 0.26132 0.51439 0.24300 0.51446 0.26330 0.51004 0.29334 0.51590 0.23515 0.51184 0.23054 0.51466 0.25330 0.51421 0.22145 0.51114 0.20674 0.51124 0.21091 0.51693 0.23623 0.47391 0.15346 0.51626 0.25736 0.51639 0.26002 0.51595 0.25732 0.51633 0.26006 0.51592 0.25538 0.51623 0.25814 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 54 55 56 O O O N C C C C C 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 H -0.295108 -0.472436 -0.226229 -0.123141 0.015698 -0.460102 -0.430754 -0.405641 -0.406744 -0.385870 -0.387776 -0.671846 -0.298406 -0.142622 0.215316 0.386328 0.399829 -0.401935 -0.390398 -0.376569 -0.346607 -0.244086 -0.223483 -0.225220 -0.237929 -0.241490 -0.240874 0.176838 0.205082 0.210259 0.235513 0.195159 0.191196 0.198646 0.203701 0.189798 0.198034 0.191191 0.224171 0.242615 0.222236 0.196619 0.248951 0.257628 0.232042 0.264345 0.282119 0.277852 0.246836 0.372634 0.226376 0.223591 0.226731 0.223610 0.228697 0.225623 0.00000 1.25810014e+00 -1.78588702e-01 -3.66502261e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1978 -0.4539 -0.9316 3.3615 -153.1571 -152.9278 -156.0966 -0.8224 -3.6233 -0.4231 0.9034 1.1327 -2.0361 -0.8224 -3.6233 -0.4231 -69.2618 -43.9643 24.5637 -21.8268 -34.3463 57.4123 -39.0158 2.4915 6.9685 -6.5913 -11292.6439 -2516.1458 -4414.8746 1342.0347 -1684.6851 1382.2887 615.4871 -1335.0949 472.7616 -2349.9929 -2645.2186 -1090.5540 275.9678 -565.8096 401.1468 0 -1172.7023569 2.921E-9 8.761E-6 0.6716508,0.8421161,-1.513767,-0.6114625,-2.6938322,-0.3145488 C01 [X(C23H29N1O3)] 1.2581001 -0.1785887 -0.3665023 @ -0.000006471 -0.000023961 0.000021365 -0.000005171 0.000007108 0.000035574 -0.000000834 -0.000006699 0.000008118 0.000024344 0.000010528 0.000002421 -0.000014795 -0.000029244 -0.000020379 0.000007826 0.000004865 -0.000002499 0.000000452 0.000008305 0.000007008 -0.000000908 0.000004000 -0.000010145 -0.000002247 -0.000004020 -0.000008698 0.000001595 -0.000001223 0.000007599 0.000019699 -0.000000923 -0.000005311 -0.000027430 0.000006206 0.000003790 -0.000017517 0.000015496 -0.000004816 -0.000003929 0.000013742 -0.000019957 0.000009114 0.000017455 -0.000026266 -0.000015833 -0.000022951 0.000000123 -0.000003469 0.000022032 0.000013877 0.000003751 0.000011507 -0.000005238 0.000005084 -0.000000484 -0.000000123 0.000012539 0.000000679 0.000002115 0.000003068 -0.000009148 0.000003072 -0.000002936 -0.000007117 0.000007408 0.000003411 -0.000001808 -0.000003086 0.000003291 0.000010756 0.000001650 -0.000013652 -0.000004875 0.000009958 -0.000009163 -0.000002751 -0.000001374 0.000009631 0.000005093 0.000001229 -0.000001153 0.000007283 0.000004336 0.000001700 -0.000002016 -0.000003266 0.000002954 0.000006644 0.000004022 0.000005598 -0.000004063 -0.000000448 0.000001278 -0.000000589 0.000000376 0.000001385 -0.000002652 -0.000002961 0.000000657 -0.000001539 -0.000003674 0.000004784 -0.000001227 -0.000001241 0.000003824 -0.000002685 -0.000000667 0.000003791 -0.000001115 -0.000006131 0.000003186 0.000000898 -0.000003208 0.000009852 -0.000002340 -0.000001242 0.000004919 0.000002987 0.000000732 -0.000002680 -0.000006103 -0.000006476 0.000000060 -0.000001256 -0.000007301 -0.000010326 0.000003780 -0.000010311 0.000008423 -0.000011010 -0.000002512 -0.000000014 0.000004901 -0.000004990 -0.000001443 -0.000004606 0.000000288 -0.000001950 -0.000004176 0.000001094 -0.000002358 0.000003830 0.000003923 -0.000008363 -0.000004099 0.000005658 0.000000774 -0.000000864 -0.000004318 -0.000003626 0.000000308 0.000000507 0.000001530 0.000001763 0.000004559 -0.000002442 0.000000324 0.000004052 -0.000000413 -0.000001669 0.000002442 -0.000003037 -0.000000482 0.000003832 0.000003640 -0.000002797 0.000005507 338.25099999999975 AuxInfo=1/0/N:12,26,27,10,22,24,23,25,8,9,18,20,19,21,6,7,11,13,16,17,5,15,14,4,3,2,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(19,20)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,19.3,20.3,22.3,25.1/rA:56OOO1NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s4;s1s11;s2;s1s3s14;s14;s14;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s18;s19;s20;s21;s2;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000210630 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C23H29NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.25099999999975 0 1 AuxInfo=1/0/N:12,26,27,10,22,24,23,25,8,9,18,20,19,21,6,7,11,13,16,17,5,15,14,4,3,2,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(19,20)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,19.3,20.3,22.3,25.1/rA:56OOO1NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s4;s1s11;s2;s1s3s14;s14;s14;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s18;s19;s20;s21;s2;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29450.inp" -scrdir="/scratch/" chk=000210630-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 000210630 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 16 16 16 14 12 12 12 12 12 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 1 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 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 0 0 0 2 0 0 0 0 0 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 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 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| 0.000567 0.000091 0.079461 0.023092 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.470826e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2436.9292952727 328 764 328 99 99 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 56 56 56 1.00e+00 60 F C23H29NO3 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 0 0 0 338.25099999999975 AuxInfo=1/0/N:12,26,27,10,22,24,23,25,8,9,18,20,19,21,6,7,11,13,16,17,5,15,14,4,3,2,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(19,20)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,19.3,20.3,22.3,25.1/rA:56OOO1NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s4;s1s11;s2;s1s3s14;s14;s14;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s18;s19;s20;s21;s2;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2767977 0.0915584 0.0820233 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= 24310 NPrTT= 122919 LenC2= 19759 LenP2D= 59326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 9.11D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 310 310 310 310 312 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1172.18673781576 -1172.16295085136 0.023786964408 -1172.48990107727 -0.326950225914 -1171.40694166753 1.082959409744 -1172.60386080431 -1.196919136786 -1172.69802582065 -0.094165016340 -1172.70227227786 -0.004246457205 -1172.70246836358 -0.000196085718 -1172.70253911888 -0.000070755303 -1172.70254801159 -0.000008892710 -1172.70231971669 0.000228294895 -1172.70232754923 -0.000007832536 -1172.70232309126 0.000004457972 -1172.70232821237 -0.000005121115 -1172.70232839515 -0.000000182780 -1172.70232839871 -0.000000003557 -1172.70232839896 -0.000000000254 -1172.70232839909 -0.000000000125 -1172.70232839918 -0.000000000090 -1172.70232840 19 1.166674705448e+03 -7.604906476121e+03 2.828600147002e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345898 IEndB= 345898 NGot= 402653184 MDV= 402431839 LenX= 402431839 LenY= 402323814 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652292 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= 670000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 3.84D+02 7.26D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 9.53D+01 1.94D+00. 168 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 4.65D-01 6.11D-02. 168 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 1.14D-04 6.22D-04. 98 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 3.88D-08 1.54D-05. 5 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 4.96D-12 1.98D-07. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 2.55D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 778 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.460 13.165 261.082 11.141 3.346 235.908 407.133 16.308 440.360 44.754 5.729 482.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13488.700S 2017-11-21T01:08:25.000+01:00 -18.82044 -18.77369 -18.76403 -13.99241 -10.03886 -9.98860 -9.95750 -9.92752 -9.92542 -9.92074 -9.91434 -9.91223 -9.90824 -9.90753 -9.90686 -9.90669 -9.90285 -9.89885 -9.89816 -9.89772 -9.89698 -9.89394 -9.88978 -9.88909 -9.88618 -9.88592 -9.88287 -1.02164 -0.94738 -0.93633 -0.83855 -0.78138 -0.76861 -0.74328 -0.71752 -0.69669 -0.67517 -0.67197 -0.66583 -0.66495 -0.66079 -0.63430 -0.60871 -0.57380 -0.55207 -0.54477 -0.54085 -0.53381 -0.52808 -0.51622 -0.50344 -0.48932 -0.48385 -0.47137 -0.45369 -0.44806 -0.42654 -0.42258 -0.42224 -0.40812 -0.40381 -0.40007 -0.39822 -0.39559 -0.38896 -0.38634 -0.37999 -0.37641 -0.37408 -0.37311 -0.36830 -0.36424 -0.36221 -0.34742 -0.33285 -0.32702 -0.32465 -0.32169 -0.31784 -0.31544 -0.31285 -0.30783 -0.30460 -0.30104 -0.29987 -0.29585 -0.29275 -0.28755 -0.27313 -0.27203 -0.26284 -0.25399 -0.24701 -0.23512 -0.22728 -0.21765 -0.21435 -0.21236 -0.16363 -0.06233 -0.04418 -0.03774 -0.02911 -0.02647 0.02746 0.07096 0.07915 0.08321 0.08748 0.09385 0.09817 0.10004 0.10402 0.10512 0.10850 0.11064 0.11538 0.11646 0.12873 0.13032 0.13373 0.13496 0.13776 0.13984 0.14167 0.14236 0.14928 0.15039 0.15617 0.16121 0.16442 0.16677 0.17011 0.17520 0.17784 0.18422 0.18711 0.18822 0.19621 0.19864 0.19948 0.20318 0.20791 0.21074 0.21416 0.21640 0.21836 0.22554 0.22681 0.23444 0.23742 0.24314 0.24736 0.25432 0.26120 0.26328 0.26917 0.27192 0.27982 0.28120 0.28415 0.28533 0.29137 0.29352 0.30781 0.30959 0.31575 0.31879 0.32372 0.33062 0.33714 0.33833 0.34160 0.35073 0.35616 0.35758 0.36152 0.36241 0.36574 0.36932 0.37300 0.37402 0.37528 0.38336 0.39072 0.39379 0.39961 0.40257 0.40589 0.41094 0.41179 0.41528 0.42011 0.42247 0.42595 0.43332 0.43686 0.44124 0.44598 0.45519 0.46060 0.46717 0.47333 0.47641 0.48628 0.48761 0.49346 0.50109 0.50519 0.50659 0.51129 0.52051 0.53329 0.54321 0.54902 0.55401 0.56945 0.58732 0.59199 0.60626 0.61833 0.62546 0.62749 0.63408 0.64179 0.65581 0.66331 0.67338 0.67846 0.70000 0.70947 0.72105 0.72544 0.73305 0.74933 0.76751 0.78423 0.79390 0.81045 0.83347 0.84719 0.85744 0.86993 0.87844 0.88018 0.89155 0.90330 0.90500 0.91993 0.92468 0.93492 0.95077 0.95904 0.96408 0.96996 0.97544 0.98242 0.99840 1.00626 1.01545 1.02825 1.04010 1.05571 1.05967 1.06461 1.08070 1.08394 1.09636 1.09956 1.11487 1.11877 1.12904 1.13616 1.15605 1.15715 1.16251 1.16632 1.17587 1.18452 1.20760 1.21200 1.21803 1.23437 1.24768 1.25434 1.28809 1.30933 1.31610 1.32552 1.36878 1.38699 1.40072 1.41437 1.45802 1.47908 1.51622 1.53247 1.62964 1.73731 1.74723 1.84355 22.28455 22.38504 22.46338 22.47699 22.50321 22.55728 22.55822 22.55937 22.56931 22.58487 22.60258 22.61064 22.63327 22.65237 22.66792 22.67687 22.68061 22.68645 22.69909 22.70466 22.70687 22.77946 22.79595 31.56564 41.50077 41.55742 41.58925 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 54 55 56 O O O N C C C C C 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 H -0.295122 -0.472222 -0.226268 -0.123113 0.015799 -0.459873 -0.431000 -0.405630 -0.406259 -0.386097 -0.388105 -0.671910 -0.298415 -0.143248 0.215413 0.386670 0.400368 -0.401869 -0.390797 -0.376698 -0.346725 -0.244142 -0.223447 -0.225257 -0.237920 -0.241515 -0.240935 0.176798 0.205013 0.210245 0.235545 0.195153 0.191153 0.198639 0.203645 0.189675 0.198053 0.191209 0.224268 0.242713 0.222262 0.196667 0.248955 0.257620 0.232046 0.264265 0.282311 0.277859 0.246834 0.372650 0.226415 0.223596 0.226743 0.223620 0.228702 0.225661 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 24 25 26 27 O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.295122 -0.099573 -0.226268 -0.123113 0.192597 -0.044615 -0.000302 -0.015838 -0.012938 0.003164 0.078876 -0.004026 0.191252 -0.143248 0.215413 0.386670 0.400368 -0.137603 -0.108486 -0.098839 -0.099891 -0.017727 0.000149 0.001486 -0.014299 -0.012813 -0.015274 0.00000 1.06012218e+00 7.89612711e-01 3.25697736e-02 2.75459676e+02 1.31652810e+01 2.61081915e+02 1.11406736e+01 3.34614462e+00 2.35908020e+02 -20.2137 -8.3208 -4.1009 -0.0007 -0.0006 -0.0002 5.1495 12.6096 13.8564 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.5018 11.1236 12.3287 24.9590 34.3994 37.7896 55.5383 62.8297 79.7359 107.0145 114.5709 142.8137 160.3019 201.8665 207.7852 221.2520 226.2396 233.6728 264.5192 270.2405 275.4265 291.6049 307.4643 337.2134 346.0890 360.1613 364.9423 382.9004 402.8189 405.1156 419.3555 432.6134 449.0467 466.6839 474.6914 484.8564 515.2154 553.2251 563.7134 603.2147 614.8179 616.4442 662.6488 696.2143 702.8797 709.1759 730.2355 758.4601 763.2517 767.7199 784.1532 794.9366 833.0313 840.0184 853.3881 861.8365 862.3259 890.2648 895.5052 899.0037 922.2102 925.3213 938.1113 949.8564 977.4530 981.1971 985.4411 989.2595 991.0852 998.3863 999.0560 1011.9845 1029.4457 1029.5799 1037.6379 1049.4757 1055.4178 1061.0762 1065.5306 1080.0534 1081.8035 1093.1682 1107.0951 1114.8503 1136.6629 1147.6592 1152.4343 1164.6808 1170.3496 1172.0264 1178.7486 1187.0717 1191.2972 1194.6784 1230.7012 1237.5500 1254.8951 1261.4755 1266.3529 1296.9518 1310.7300 1311.7428 1318.2970 1320.7082 1321.5368 1331.6668 1333.0474 1339.4086 1340.9511 1343.4574 1366.8960 1378.3729 1379.7683 1383.0852 1431.9445 1435.2183 1441.1462 1450.8006 1458.6034 1459.8328 1464.5149 1469.6534 1474.0902 1475.5186 1479.7717 1481.7705 1489.0281 1497.8887 1589.1816 1593.8210 1606.1222 1610.8735 1636.0618 2804.9859 2866.5010 2963.6582 2966.1041 2967.7772 2968.6654 2974.0051 2974.7607 3027.3889 3030.2179 3030.3193 3035.0890 3037.4571 3040.8336 3047.6023 3051.6640 3087.2235 3122.4381 3123.3675 3131.5155 3134.9657 3135.7210 3143.5868 3152.5544 3157.8833 3166.3434 3170.6135 3181.2703 3526.7410 3.2654 4.0733 4.6033 4.7753 3.7597 4.0479 4.5683 4.8997 4.5290 2.9432 4.5360 5.4762 3.6986 1.7653 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