Gaussian 09 GINC-KIMIK2031 CBGUSER 000243753 EM64L-G09RevD.01 20-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 307.2106031999998 0 1 AuxInfo=1/0/N:19,16,20,17,15,23,21,11,22,10,13,18,24,7,5,12,9,6,14,8,1,4,3,2/CRV:6.3,7.3,9.3,12.3,13.3,22.1/rA:51FOOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s6;s5;s3s8s10;s9s11;s8;s7;s6;s15;s14s17;s13;s14;s14;s18;s21;s4s22s23;s5;s7;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s2;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15982.inp" -scrdir="/scratch/" chk=000243753.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 000243753 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 19 16 16 16 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 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 8 9 48 12 49 24 6 7 11 25 9 10 16 8 15 26 12 14 13 27 12 28 29 13 30 31 32 19 33 18 20 21 17 34 35 36 37 38 18 39 40 22 41 42 43 44 45 46 23 47 24 50 24 51 1.3798 1.4328 0.9767 1.428 0.9939 1.2145 1.5596 1.5326 1.5377 1.1225 1.5652 1.5351 1.5332 1.5571 1.5381 1.1184 1.5685 1.572 1.5638 1.1092 1.5409 1.1083 1.1083 1.5552 1.1027 1.1006 1.1219 1.5232 1.115 1.5298 1.5397 1.5177 1.5333 1.1073 1.1091 1.0984 1.0992 1.0983 1.5034 1.1106 1.1103 1.3406 1.0974 1.0934 1.1003 1.0978 1.0943 1.1018 1.3342 1.0944 1.4802 1.0907 1.4881 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A105 A106 A107 9 12 6 6 6 7 7 11 5 5 5 9 9 10 5 5 5 8 8 15 1 1 1 7 7 12 2 2 2 6 6 13 6 6 6 12 12 28 5 5 5 13 13 30 3 3 3 8 8 10 9 9 9 11 11 19 8 8 8 18 18 20 7 7 7 17 17 34 6 6 6 36 36 37 15 15 15 18 18 39 14 14 17 13 13 13 41 41 42 14 14 14 44 44 45 14 14 23 18 18 24 21 21 24 4 4 22 2 3 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 48 49 7 11 25 11 25 25 9 10 16 10 16 16 8 15 26 15 26 26 7 12 14 12 14 14 6 13 27 13 27 27 12 28 29 28 29 29 13 30 31 30 31 31 8 10 32 10 32 32 11 19 33 19 33 33 18 20 21 20 21 21 17 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 22 22 41 42 43 42 43 43 44 45 46 45 46 46 23 47 47 24 50 50 24 51 51 22 23 23 109.9573 110.7425 111.0031 103.9593 108.2347 118.941 107.7316 106.495 100.0333 107.9374 114.0452 114.9548 108.5586 111.0024 108.8149 111.3352 109.5828 111.1713 107.6178 108.2378 107.8654 103.0943 105.0293 114.4241 110.8468 114.5965 112.9801 107.9009 107.6632 105.6816 111.5413 111.0482 113.1596 110.2215 110.5348 108.8827 108.1946 105.54 104.5827 111.5564 112.0125 111.3856 111.2522 106.1756 111.1263 110.4493 101.1064 114.7861 109.1848 109.2959 105.8082 112.6504 107.9585 112.4815 109.1475 108.6483 107.6342 112.4356 109.7358 107.9542 112.549 106.5932 111.9381 109.5843 110.4622 109.5535 109.5648 105.5362 112.8823 111.1447 110.8324 107.5447 108.2813 105.8392 111.3754 110.52 109.3351 109.3917 110.9667 105.0735 115.6439 122.5989 121.7538 111.6991 111.793 110.5296 108.5241 105.7504 108.3036 110.7456 112.3418 111.0669 107.7439 106.9709 107.7439 123.8702 114.4232 121.6759 122.9794 122.686 114.3284 122.1053 122.959 114.9357 122.34 121.8847 115.7753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 48 48 48 49 49 49 7 7 7 11 11 11 25 25 25 6 6 6 11 11 11 25 25 25 6 6 6 7 7 7 25 25 25 5 5 5 10 10 10 16 16 16 5 5 5 9 9 9 16 16 16 5 5 5 9 9 9 10 10 10 5 5 5 15 15 15 26 26 26 5 5 5 8 8 8 26 26 26 1 1 1 7 7 7 14 14 14 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 27 27 27 6 6 6 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 9 9 9 11 11 11 33 33 33 8 8 20 20 21 21 8 8 8 18 18 18 21 21 21 8 8 18 18 20 20 7 7 7 34 34 34 35 35 35 15 15 39 39 40 40 14 14 17 17 14 14 47 47 18 18 50 50 21 21 51 51 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 13 27 8 10 32 9 10 16 9 10 16 9 10 16 8 15 26 8 15 26 8 15 26 13 30 31 13 30 31 13 30 31 2 13 27 2 13 27 2 13 27 12 28 29 12 28 29 12 28 29 36 37 38 36 37 38 36 37 38 1 12 14 1 12 14 1 12 14 17 34 35 17 34 35 17 34 35 3 10 32 3 10 32 3 10 32 18 20 21 18 20 21 18 20 21 11 19 33 11 19 33 11 19 33 3 8 32 3 8 32 3 8 32 9 19 33 9 19 33 9 19 33 41 42 43 41 42 43 41 42 43 17 22 17 22 17 22 44 45 46 44 45 46 44 45 46 23 47 23 47 23 47 18 39 40 18 39 40 18 39 40 14 22 14 22 14 22 24 50 24 50 24 51 24 51 4 23 4 23 4 22 4 22 -66.9411 176.6033 56.6725 76.1456 -52.4446 -168.0774 173.7562 -65.7385 58.1063 44.7389 165.2443 -70.9109 -68.2116 52.2937 176.1386 61.8359 -175.2965 -55.5894 -177.6619 -54.7943 64.9128 -56.5011 66.3664 -173.9264 -36.6999 83.8235 -157.3083 -160.7198 -40.1964 78.6718 77.4974 -161.9791 -43.111 -153.7122 -35.9484 84.8401 90.9916 -151.2446 -30.4562 -33.9841 83.7796 -155.4319 55.288 -66.8994 176.8142 165.9354 43.748 -72.5384 -70.3758 167.4368 51.1505 -68.2438 52.6904 170.0956 -178.7945 -57.8603 59.5449 53.9329 174.8671 -67.7278 65.5944 -48.4725 -179.9318 -57.3716 -171.4385 57.1022 -175.7389 70.1942 -61.2651 -175.6663 62.5803 -53.2808 -54.161 -175.9143 68.2246 63.8318 -57.9215 -173.7826 157.5824 -76.1907 46.9056 -85.5738 40.653 163.7493 44.0492 170.276 -66.6277 60.4339 179.1972 -62.3541 -55.8067 62.9566 -178.5948 172.8231 -68.4136 50.0351 135.5949 12.3119 -107.6537 14.476 -108.8071 131.2274 -106.633 130.084 10.1184 82.3086 -44.2669 -167.3036 -154.7595 78.6651 -44.3716 -40.525 -167.1004 69.8629 13.4772 136.867 -102.4685 -107.1599 16.2299 136.8944 134.5902 -102.02 18.6445 59.2815 -178.8915 -58.1685 -60.2007 61.6262 -177.6508 178.8482 -59.3249 61.3981 55.85 -124.8083 -65.7486 113.5931 176.891 -3.7673 -172.8699 -52.3383 68.4195 -54.2944 66.2372 -173.005 66.8487 -172.6198 -51.862 123.3496 -58.6392 3.5184 -178.4704 -114.646 63.3652 51.5334 -70.2831 174.5281 173.3044 51.4879 -63.7009 -71.3625 166.821 51.6322 -54.3328 126.3194 68.1357 -111.2121 -176.3885 4.2637 1.5935 -179.3646 -179.1044 -0.0626 -1.0522 178.9056 -178.9243 1.0335 -178.7584 1.1693 2.1266 -177.9457 178.4691 -1.4589 -1.4919 178.5801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99375 LenC2= 17621 LenP2D= 56224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.28D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00158 0.00261 0.00293 0.00459 0.00489 0.00599 0.00736 0.00778 0.00798 0.01116 0.01196 0.01449 0.01519 0.01608 0.01677 0.01833 0.02058 0.02152 0.02211 0.02454 0.03036 0.03348 0.03617 0.03760 0.04005 0.04129 0.04225 0.04367 0.04386 0.04513 0.04638 0.04784 0.04908 0.04953 0.05044 0.05117 0.05286 0.05386 0.05444 0.05458 0.05514 0.05537 0.05640 0.05664 0.05731 0.05783 0.05871 0.05970 0.06329 0.06445 0.06702 0.06828 0.07233 0.07684 0.07975 0.08096 0.08355 0.08433 0.08631 0.08984 0.09239 0.09340 0.10821 0.11299 0.11787 0.13377 0.13741 0.14919 0.15122 0.15329 0.15731 0.15957 0.15974 0.16000 0.16000 0.16001 0.16006 0.16011 0.16036 0.16067 0.16146 0.16214 0.16427 0.16601 0.17157 0.18117 0.19082 0.19730 0.21030 0.21220 0.22619 0.23290 0.23463 0.24428 0.24999 0.25549 0.26487 0.26850 0.27073 0.27205 0.27994 0.28467 0.28586 0.28738 0.28894 0.29088 0.29805 0.29923 0.30401 0.30805 0.31277 0.31394 0.31677 0.32016 0.32206 0.32275 0.32556 0.32571 0.32698 0.32718 0.32798 0.32855 0.32913 0.33433 0.33646 0.33663 0.33726 0.33871 0.33916 0.33959 0.34026 0.34242 0.34293 0.34441 0.34624 0.34725 0.34893 0.35614 0.38646 0.40252 0.41950 0.49080 0.51915 0.53917 0.57759 0.90868 RFO step: Lambda=-1.74624209D-07. 1 2 3 0.00078668 0.00000194 0.00000000 0.00000185 0.00000004 0.00000004 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 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 A105 A106 A107 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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 2.83701 2.77625 1.87144 2.78896 1.86808 2.41259 2.94600 2.91691 2.92019 2.10300 2.96053 2.92377 2.93801 2.94175 2.92905 2.09524 2.96568 2.99591 2.98460 2.10370 2.92910 2.09310 2.09610 2.96281 2.09410 2.08627 2.08508 2.91464 2.09336 2.89756 2.97442 2.87005 2.93293 2.08946 2.08987 2.09187 2.08110 2.09037 2.86407 2.09736 2.08755 2.58303 2.08663 2.09058 2.08352 2.08617 2.08512 2.07915 2.57232 2.07452 2.79304 2.07331 2.80288 2.07147 1.90170 1.91165 1.98471 1.80498 1.85489 2.08572 1.85099 1.86863 1.73965 1.87617 1.97771 1.99800 1.90037 1.96206 1.91335 1.93952 1.90709 1.92944 1.87905 1.89416 1.83164 1.75981 1.82268 2.02761 1.96792 2.01593 2.00809 1.91722 1.90210 1.84794 1.88301 1.90275 1.98145 1.89688 1.95924 1.87604 1.87398 1.87149 1.80614 1.93525 1.97226 1.92960 1.94880 1.87269 1.96913 1.95979 1.81462 1.97223 1.84492 1.89040 1.83555 2.00812 1.87007 1.98396 1.88813 1.87235 1.86725 1.95629 1.93177 1.89050 1.97198 1.84740 1.97492 1.90557 1.89099 1.91052 1.90218 1.87711 1.96636 1.94294 1.93318 1.86594 1.90175 1.84862 1.94649 1.89928 1.91845 1.91512 1.92038 1.86209 2.02232 2.12797 2.13289 1.95284 1.91655 1.93911 1.88644 1.87036 1.89664 1.89626 1.95831 1.91902 1.88386 1.90841 1.89723 2.16149 2.01760 2.10158 2.14912 2.11031 2.02372 2.12377 2.12688 2.03248 2.12836 2.12370 2.03110 -1.22671 2.97375 0.89021 1.66603 -0.58715 -2.62681 3.11324 -1.08197 1.09688 0.82457 2.91255 -1.19179 -1.14028 0.94770 3.12654 0.97490 3.11294 -1.08053 3.11588 -1.02928 1.06044 -1.05704 1.08099 -3.11248 -0.71680 1.35235 -2.82756 -2.94375 -0.87460 1.22867 1.23802 -2.97602 -0.87275 -2.73914 -0.61837 1.41678 1.54782 -2.61460 -0.57945 -0.66468 1.45608 -2.79195 0.99081 -1.09580 3.12025 2.90545 0.81884 -1.24829 -1.19742 2.99915 0.93202 -0.80937 1.28660 -2.94457 -2.72795 -0.63198 1.42003 1.32231 -2.86490 -0.81289 1.14217 -0.78392 3.11542 -1.00184 -2.92794 0.97140 -3.06816 1.28892 -1.09492 -3.02550 1.12535 -0.91413 -0.89680 -3.02913 1.21457 1.16029 -0.97205 -3.01153 2.80090 -1.23553 0.82902 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0.00003 0.00014 0.00003 0.00021 -0.00009 0.00011 0.00011 -0.00005 -0.00007 -0.00009 -0.00003 -0.00010 -0.00006 0.00022 -0.00004 0.00003 -0.00005 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00010 -0.00027 -0.00007 0.00016 0.00011 0.00006 0.00007 0.00006 0.00023 -0.00010 -0.00024 -0.00003 -0.00010 -0.00006 0.00002 0.00008 0.00016 -0.00011 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00035 0.00001 0.00053 0.00002 -0.00016 -0.00001 0.00012 0.00005 0.00009 -0.00008 0.00010 -0.00026 0.00006 -0.00013 -0.00005 0.00009 0.00003 -0.00001 -0.00005 0.00002 0.00008 0.00002 -0.00004 -0.00003 0.00003 -0.00002 0.00004 0.00019 0.00008 -0.00033 -0.00007 -0.00005 0.00003 0.00013 0.00004 -0.00008 0.00002 0.00000 -0.00002 0.00016 -0.00013 0.00000 0.00003 -0.00005 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00009 0.00011 0.00003 0.00007 -0.00010 0.00004 0.00008 -0.00012 0.00005 0.00003 -0.00007 -0.00140 -0.00136 -0.00150 0.00617 0.00644 0.00613 0.00011 0.00000 0.00004 0.00003 -0.00009 -0.00004 0.00003 -0.00008 -0.00003 -0.00028 -0.00027 -0.00028 -0.00007 -0.00006 -0.00007 -0.00023 -0.00022 -0.00022 0.00046 0.00046 0.00042 0.00025 0.00025 0.00021 0.00044 0.00044 0.00040 -0.00049 -0.00045 -0.00065 -0.00035 -0.00031 -0.00051 -0.00028 -0.00024 -0.00044 0.00015 0.00015 0.00031 -0.00002 -0.00003 0.00013 -0.00006 -0.00006 0.00010 -0.00171 -0.00146 -0.00186 -0.00172 -0.00147 -0.00187 -0.00165 -0.00140 -0.00180 0.00003 0.00035 -0.00005 0.00000 0.00032 -0.00009 0.00002 0.00034 -0.00006 -0.00011 -0.00011 -0.00013 -0.00010 -0.00010 -0.00012 -0.00011 -0.00011 -0.00013 0.00040 0.00013 0.00003 0.00018 -0.00010 -0.00019 0.00062 0.00034 0.00024 0.00010 0.00018 0.00006 0.00021 0.00028 0.00016 -0.00024 -0.00016 -0.00028 0.00082 0.00080 0.00103 0.00077 0.00074 0.00097 0.00112 0.00109 0.00132 -0.00057 -0.00011 0.00007 -0.00065 -0.00019 0.00000 -0.00066 -0.00020 -0.00001 -0.00074 -0.00064 -0.00095 -0.00073 -0.00064 -0.00094 -0.00072 -0.00062 -0.00092 -0.00003 0.00003 -0.00006 -0.00017 -0.00011 -0.00020 -0.00006 -0.00001 -0.00010 -0.00014 0.00010 -0.00007 0.00016 -0.00015 0.00009 -0.00053 -0.00050 -0.00052 -0.00048 -0.00045 -0.00046 -0.00040 -0.00036 -0.00038 0.00002 -0.00004 -0.00004 -0.00010 -0.00017 -0.00022 0.00019 0.00010 0.00021 0.00018 0.00010 0.00021 0.00014 0.00006 0.00016 -0.00006 -0.00030 -0.00008 -0.00032 -0.00008 -0.00032 -0.00002 -0.00005 0.00023 0.00021 -0.00009 -0.00007 -0.00002 0.00000 -0.00016 -0.00010 -0.00014 -0.00008 0.00021 0.00016 0.00020 0.00014 2.83756 2.77596 1.87138 2.78904 1.86803 2.41244 2.94609 2.91692 2.92022 2.10292 2.96058 2.92383 2.93787 2.94159 2.92908 2.09519 2.96571 2.99581 2.98456 2.10373 2.92901 2.09308 2.09618 2.96279 2.09409 2.08631 2.08509 2.91471 2.09334 2.89756 2.97440 2.87011 2.93302 2.08948 2.08986 2.09177 2.08116 2.09045 2.86405 2.09735 2.08756 2.58302 2.08665 2.09061 2.08356 2.08619 2.08513 2.07917 2.57228 2.07453 2.79317 2.07334 2.80302 2.07150 1.90191 1.91157 1.98482 1.80509 1.85484 2.08565 1.85090 1.86860 1.73955 1.87611 1.97793 1.99796 1.90040 1.96202 1.91334 1.93956 1.90708 1.92944 1.87906 1.89414 1.83154 1.75954 1.82261 2.02776 1.96803 2.01599 2.00816 1.91728 1.90233 1.84785 1.88277 1.90272 1.98135 1.89682 1.95926 1.87613 1.87414 1.87138 1.80616 1.93523 1.97226 1.92960 1.94883 1.87267 1.96878 1.95980 1.81516 1.97225 1.84477 1.89039 1.83568 2.00817 1.87016 1.98388 1.88823 1.87210 1.86730 1.95617 1.93172 1.89059 1.97201 1.84740 1.97487 1.90558 1.89107 1.91054 1.90215 1.87708 1.96639 1.94292 1.93322 1.86613 1.90183 1.84830 1.94642 1.89923 1.91848 1.91525 1.92042 1.86201 2.02235 2.12797 2.13287 1.95299 1.91642 1.93911 1.88647 1.87031 1.89663 1.89623 1.95832 1.91900 1.88389 1.90842 1.89722 2.16147 2.01751 2.10168 2.14915 2.11038 2.02362 2.12381 2.12696 2.03236 2.12841 2.12373 2.03102 -1.22811 2.97238 0.88871 1.67220 -0.58071 -2.62068 3.11335 -1.08197 1.09692 0.82460 2.91246 -1.19183 -1.14025 0.94761 3.12651 0.97462 3.11266 -1.08081 3.11580 -1.02934 1.06037 -1.05727 1.08077 -3.11270 -0.71634 1.35280 -2.82714 -2.94350 -0.87435 1.22889 1.23846 -2.97558 -0.87234 -2.73963 -0.61883 1.41613 1.54747 -2.61491 -0.57996 -0.66496 1.45584 -2.79239 0.99096 -1.09565 3.12056 2.90543 0.81881 -1.24816 -1.19748 2.99909 0.93212 -0.81108 1.28514 -2.94643 -2.72967 -0.63345 1.41817 1.32065 -2.86631 -0.81469 1.14220 -0.78357 3.11537 -1.00185 -2.92762 0.97132 -3.06814 1.28926 -1.09498 -3.02561 1.12524 -0.91426 -0.89690 -3.02924 1.21444 1.16018 -0.97216 -3.01166 2.80131 -1.23540 0.82904 -1.51438 0.73210 2.79655 0.84913 3.09561 -1.12313 1.00016 3.07009 -1.15515 -0.97845 1.09147 -3.13376 2.91512 -1.29814 0.75981 2.37590 0.17900 -1.90064 0.19759 -1.99932 2.20424 -1.82384 2.26243 0.18280 1.41235 -0.83875 -2.87641 -2.77246 1.25963 -0.77804 -0.76387 -3.01497 1.23055 0.31228 2.52416 -1.68180 -1.76076 0.45112 2.52834 2.43886 -1.63245 0.44478 1.07861 -3.10976 -1.01116 -1.03960 1.05522 -3.12936 -3.12602 -1.03120 1.06740 0.97167 -2.17021 -1.14039 2.00092 3.10191 -0.03997 -3.06385 -0.98230 1.13139 -1.00775 1.07380 -3.09569 1.11184 -3.08980 -0.97611 2.14009 -1.07764 0.04642 3.11188 -2.01980 1.04566 0.86807 -1.24708 3.00287 2.99764 0.88248 -1.15075 -1.23699 2.93104 0.89781 -0.93744 2.20444 1.16836 -1.97295 -3.07112 0.07076 0.02394 -3.12791 -3.11796 0.01338 -0.03552 3.09547 -3.09749 0.03350 3.14094 -0.00847 0.00914 -3.14028 -3.13556 0.01383 0.01608 -3.11771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000017 0.006598 0.000786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.977154e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 8 9 48 12 49 24 6 7 11 25 9 10 16 8 15 26 12 14 13 27 12 28 29 13 30 31 32 19 33 18 20 21 17 34 35 36 37 38 18 39 40 22 41 42 43 44 45 46 23 47 24 50 24 51 1.5013 1.4691 0.9903 1.4759 0.9885 1.2767 1.559 1.5436 1.5453 1.1129 1.5666 1.5472 1.5547 1.5567 1.55 1.1088 1.5694 1.5854 1.5794 1.1132 1.55 1.1076 1.1092 1.5679 1.1081 1.104 1.1034 1.5424 1.1078 1.5333 1.574 1.5188 1.552 1.1057 1.1059 1.107 1.1013 1.1062 1.5156 1.1099 1.1047 1.3669 1.1042 1.1063 1.1025 1.104 1.1034 1.1002 1.3612 1.0978 1.478 1.0971 1.4832 1.0962 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 A105 A106 A107 9 12 6 6 6 7 7 11 5 5 5 9 9 10 5 5 5 8 8 15 1 1 1 7 7 12 2 2 2 6 6 13 6 6 6 12 12 28 5 5 5 13 13 30 3 3 3 8 8 10 9 9 9 11 11 19 8 8 8 18 18 20 7 7 7 17 17 34 6 6 6 36 36 37 15 15 15 18 18 39 14 14 17 13 13 13 41 41 42 14 14 14 44 44 45 14 14 23 18 18 24 21 21 24 4 4 22 2 3 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 48 49 7 11 25 11 25 25 9 10 16 10 16 16 8 15 26 15 26 26 7 12 14 12 14 14 6 13 27 13 27 27 12 28 29 28 29 29 13 30 31 30 31 31 8 10 32 10 32 32 11 19 33 19 33 33 18 20 21 20 21 21 17 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 22 22 41 42 43 42 43 43 44 45 46 45 46 46 23 47 47 24 50 50 24 51 51 22 23 23 108.9595 109.5297 113.7156 103.4175 106.2775 119.503 106.054 107.0645 99.6746 107.4967 113.3142 114.4767 108.8833 112.418 109.627 111.1263 109.2683 110.5488 107.6617 108.5275 104.9452 100.8296 104.4318 116.1733 112.7532 115.5042 115.0549 109.8488 108.9823 105.8794 107.8887 109.0195 113.5286 108.6831 112.2561 107.4893 107.3714 107.2285 103.4845 110.8815 113.002 110.5581 111.6582 107.2974 112.8226 112.2878 103.9703 113.0005 105.7064 108.3117 105.1695 115.057 107.1472 113.6725 108.182 107.2779 106.9853 112.0874 110.6824 108.3175 112.9859 105.8483 113.1547 109.181 108.3456 109.4647 108.9872 107.5504 112.664 111.3222 110.7632 106.9103 108.9623 105.9183 111.5259 108.8206 109.9192 109.7282 110.0298 106.6897 115.8707 121.9238 122.2055 111.8892 109.81 111.103 108.0849 107.1639 108.6694 108.6474 112.2029 109.9517 107.9373 109.3441 108.7034 123.8445 115.6001 120.4114 123.1354 120.9118 115.9503 121.6833 121.8613 116.4528 121.9462 121.6791 116.3732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 48 48 48 49 49 49 7 7 7 11 11 11 25 25 25 6 6 6 11 11 11 25 25 25 6 6 6 7 7 7 25 25 25 5 5 5 10 10 10 16 16 16 5 5 5 9 9 9 16 16 16 5 5 5 9 9 9 10 10 10 5 5 5 15 15 15 26 26 26 5 5 5 8 8 8 26 26 26 1 1 1 7 7 7 14 14 14 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 27 27 27 6 6 6 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 9 9 9 11 11 11 33 33 33 8 8 20 20 21 21 8 8 8 18 18 18 21 21 21 8 8 18 18 20 20 7 7 7 34 34 34 35 35 35 15 15 39 39 40 40 14 14 17 17 14 14 47 47 18 18 50 50 21 21 51 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 9 9 9 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 13 27 8 10 32 9 10 16 9 10 16 9 10 16 8 15 26 8 15 26 8 15 26 13 30 31 13 30 31 13 30 31 2 13 27 2 13 27 2 13 27 12 28 29 12 28 29 12 28 29 36 37 38 36 37 38 36 37 38 1 12 14 1 12 14 1 12 14 17 34 35 17 34 35 17 34 35 3 10 32 3 10 32 3 10 32 18 20 21 18 20 21 18 20 21 11 19 33 11 19 33 11 19 33 3 8 32 3 8 32 3 8 32 9 19 33 9 19 33 9 19 33 41 42 43 41 42 43 41 42 43 17 22 17 22 17 22 44 45 46 44 45 46 44 45 46 23 47 23 47 23 47 18 39 40 18 39 40 18 39 40 14 22 14 22 14 22 24 50 24 50 24 51 24 51 4 23 4 23 4 22 4 -70.2854 170.3831 51.0051 95.4564 -33.6414 -150.5054 178.3755 -61.9923 62.8463 47.2446 166.8767 -68.2846 -65.3332 54.2989 179.1376 55.8579 178.3581 -61.9098 178.5265 -58.9733 60.7588 -60.5641 61.9361 -178.3319 -41.0695 77.4837 -162.0075 -168.6642 -50.111 70.3978 70.9334 -170.5134 -50.0046 -156.9411 -35.4303 81.1755 88.6836 -149.8056 -33.1998 -38.0836 83.4272 -159.967 56.7693 -62.7848 178.777 166.4703 46.9162 -71.522 -68.607 171.8389 53.4007 -46.3736 73.7169 -168.7115 -156.3002 -36.2096 81.362 75.7626 -164.1468 -46.5752 65.4417 -44.9156 178.5002 -57.4012 -167.7586 55.6572 -175.7928 73.8499 -62.7343 -173.3481 64.4779 -52.3759 -51.3826 -173.5565 69.5897 66.4797 -55.6942 -172.548 160.48 -70.7905 47.4992 -86.7776 41.9519 160.2415 48.6161 177.3456 -64.3648 57.2991 175.8928 -66.1884 -56.0731 62.5206 -179.5606 167.0378 -74.3686 43.5503 136.0822 10.2101 -108.9573 11.2772 -114.5949 126.2377 -104.5625 129.5654 10.398 80.9547 -48.0504 -164.8105 -158.813 72.1819 -44.5782 -43.7288 -172.7339 70.5061 17.935 144.6607 -96.3057 -100.842 25.8837 144.9173 139.7776 -93.4967 25.5369 61.8013 -178.1778 -57.9314 -59.5551 60.4658 -179.2878 -179.1039 -59.0831 61.1634 55.6807 -124.3493 -65.3352 114.6347 177.7345 -2.2956 -175.5152 -56.2532 64.8534 -57.7122 61.5498 -177.3436 63.7262 -177.0118 -55.9052 122.6169 -61.7417 2.6621 178.3035 -115.7165 59.9249 49.7263 -71.4585 172.0397 171.7416 50.5569 -65.9449 -70.8822 167.933 51.4313 -53.708 126.3222 66.9469 -113.0229 -175.9578 4.0723 1.3729 -179.2134 -178.6591 0.7547 -2.0306 177.3616 -177.4723 1.9198 179.9719 -0.4794 0.5312 -179.9201 -179.6669 0.7832 0.9098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.00341 -0.00418 -0.00973 0.01293 0.00046 -0.00142 0.00000 -0.00170 -0.00018 0.00017 0.00002 -0.00024 0.00027 0.00256 -0.00091 0.00006 -0.00078 -0.00114 -0.00011 0.00056 0.00295 -0.00001 0.00014 0.00055 0.00001 -0.00008 -0.00005 0.00173 0.00003 -0.00108 -0.00018 0.00006 0.00430 0.00092 0.01577 -0.00011 -0.00563 0.00371 0.00340 -0.00067 0.00042 -0.00732 -0.00032 0.00430 -0.00046 -0.00063 -0.00172 -0.00258 -0.00252 0.00598 0.00703 0.00127 -0.00393 -0.00478 0.02237 0.00295 0.00912 -0.03067 0.01439 0.01149 0.01543 0.02802 0.01851 0.05446 0.02894 0.02089 0.02040 0.04583 0.00685 -0.00314 -0.04524 0.07933 0.06370 0.00933 0.01326 -0.03567 0.01401 0.05660 -0.02772 0.06978 0.04450 0.03397 -0.02339 -0.01862 0.02979 -0.03372 -0.02056 0.03081 -0.03313 0.02044 -0.04573 0.03447 -0.02217 -0.00366 -0.00110 -0.01235 -0.00097 0.04775 -0.00231 -0.00581 -0.04367 -0.04515 0.08792 -0.04212 -0.05082 -0.10600 0.13628 0.01991 0.04040 0.25323 -0.17276 -0.24433 0.02310 0.12788 -0.09330 0.44158 0.19445 -0.17077 -0.46681 0.01454 0.05694 -0.00960 -0.52110 -0.14066 0.05340 0.01933 0.07767 0.32721 -0.42782 -0.25522 0.28762 0.06466 -0.05736 -0.23131 0.08724 0.19087 0.13548 -0.13269 -0.20080 -0.11425 -0.05397 0.09968 -0.33583 0.06589 -0.09665 0.01207 0.08856 -0.04512 -0.02990 -0.49998 0.03233 -0.06724 -0.08625 0.44264 -0.13618 -0.42084 0.22147 -0.57203 -0.40739 -1.29068 0.17792 0.09409 0.19924 0.57795 -0.87018 0.70996 -0.14851 -0.90057 0.32848 -0.91812 0.25538 -0.12149 0.18146 -0.42375 -0.81651 -0.05537 -0.97033 -1.29328 -0.70275 0.00660 -0.32191 0.79356 -0.04976 -1.47081 -0.26940 -0.61946 -0.39072 0.62604 1.19784 0.22275 -0.01292 -0.12310 0.56479 0.39179 -0.26910 0.27626 0.44528 -0.21918 0.89855 -0.32465 -0.08865 0.08546 -0.07526 0.88144 -1.12655 1.35626 0.03840 0.23654 -1.94486 0.89226 -0.73371 0.06895 -0.73630 -0.14080 0.37339 0.33947 0.47136 -0.30198 -0.06758 -0.29427 0.23245 -0.46487 0.19374 -0.09920 -0.08924 -0.13749 0.39322 0.03699 -0.03107 0.67048 -0.14643 -0.37290 0.00339 0.07501 -0.33216 -0.37981 1.11537 1.47900 0.48653 -0.07489 0.29048 0.99047 0.56065 -0.27112 -0.32063 0.43792 0.03190 0.70824 -0.77523 -0.25920 -0.11890 0.42775 0.37687 -1.59784 1.02983 -0.80576 -0.59240 -0.55068 -0.51433 -0.18791 1.89265 0.25672 1.82550 0.16513 0.53231 -1.05801 -0.25246 0.23041 0.28540 1.34981 -2.12502 0.84350 0.73588 -0.02178 0.13717 0.00688 0.24819 0.12940 -0.06784 -0.07597 0.13610 0.06331 0.01480 0.02476 0.07725 0.00374 0.04451 -0.01305 0.00040 -0.03344 0.01176 -0.00608 -0.01676 -0.02811 -0.03107 -0.00955 0.06900 -0.02739 0.00346 -0.01865 -0.00409 0.01205 1 F 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 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 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 1 -6.2077 0.1375 -2.0030 6.5243 -186.6315 -136.5424 -141.8500 -0.5962 -11.3256 4.5219 -31.6235 18.4655 13.1579 -0.5962 -11.3256 4.5219 -146.5535 -7.5327 18.9803 3.1817 41.9573 -25.8641 -6.9068 6.5483 20.7698 6.1307 -10254.9346 -1750.3952 -833.7242 73.2065 -279.1983 -117.5187 9.2840 24.3517 -33.4119 -1492.0271 -1532.6489 -423.9142 48.9720 9.9532 -17.9139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.2106031999998 AuxInfo=1/0/N:19,16,20,17,15,23,21,11,22,10,13,18,24,7,5,12,9,6,14,8,1,4,3,2/CRV:6.3,7.3,9.3,12.3,13.3,22.1/rA:51FOOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s6;s5;s3s8s10;s9s11;s8;s7;s6;s15;s14s17;s13;s14;s14;s18;s21;s4s22s23;s5;s7;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s2;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5673039 0.1456756 0.1330753 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= 283 283 283 283 283 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99375 LenC2= 17549 LenP2D= 55784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.71D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 282 283 284 284 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1101.88014493774 -1102.05962707013 -0.179482132385 -1102.25298586754 -0.193358797410 -1098.58848034881 3.664505518725 -1102.02622733147 -3.437746982660 -1102.36603863971 -0.339811308233 -1102.37690803163 -0.010869391922 -1102.37802390272 -0.001115871087 -1102.37835322185 -0.000329319130 -1102.37835908679 -0.000005864941 -1102.37879907472 -0.000439987935 -1102.37880955811 -0.000010483383 -1102.37880806626 0.000001491846 -1102.37880980741 -0.000001741150 -1102.37880988533 -0.000000077913 -1102.37880988696 -0.000000001635 -1102.37880988716 -0.000000000196 -1102.37880988713 0.000000000031 -1102.37880988713 -0.000000000001 -1102.37880989 19 1.098073810258e+03 -7.240110605891e+03 2.706351776901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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. -2.44229634e+00 5.40898795e-02 -7.88038952e-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 9 8 8 8 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 0.011854522 -0.021295369 0.062745208 -0.021029932 0.006795307 -0.006285621 -0.002419226 0.021906714 -0.026930499 0.079261087 -0.015433781 0.029668837 -0.000782131 0.003433983 0.000730066 0.002246726 -0.006528933 0.015607543 -0.003502315 -0.001348211 -0.001890125 -0.012258846 0.014902070 -0.043729446 0.006467048 -0.003288746 -0.001582174 -0.003367288 0.001418457 0.011992448 0.003379085 -0.005066482 0.001801112 0.004865498 0.005560618 0.010277453 0.002377891 -0.005815367 0.008362100 0.008424113 0.002397429 0.002015276 -0.004175085 -0.005464078 -0.000002013 -0.006886043 -0.004233503 -0.004526105 0.005371187 -0.011874357 -0.005339983 -0.017956141 0.001468356 -0.006496924 -0.011368017 0.003722854 -0.000197783 0.001043082 0.009677436 -0.014032860 -0.024501426 0.003868689 -0.007947441 0.020469699 0.000887331 0.009440149 0.021831260 -0.004694283 0.008661620 -0.071957133 0.015450629 -0.026359714 -0.000514247 0.003990140 -0.005782311 -0.000557797 -0.003085607 0.006958899 0.007403973 -0.002596813 0.001775870 0.000184040 -0.003313498 -0.000237402 0.003234837 0.002350486 -0.001109608 -0.001387590 0.001303695 -0.003526557 0.000921364 -0.002490369 0.000767780 -0.005409395 -0.013272811 -0.000525144 0.000571708 0.001587980 -0.004476858 -0.000443189 0.001574792 -0.000958950 0.000654430 0.003606877 -0.000208147 -0.000849839 -0.003803168 -0.005723734 0.000547076 -0.001262032 -0.002769625 0.000036594 0.003804194 -0.000350750 -0.002909797 0.000973510 0.000377997 0.000936610 0.003596922 0.000637095 0.001050213 0.000357971 -0.004007118 0.000398949 -0.008239644 -0.000789512 -0.002172805 -0.000465179 0.000513647 0.004651214 -0.003374880 -0.000403919 -0.002973479 -0.003938235 -0.003773468 0.001270450 -0.001917667 0.001493386 0.001326819 0.002685714 -0.000708540 0.000434320 0.011488850 0.003631614 0.004626292 0.004910812 0.003963930 -0.000113278 -0.005063590 -0.001463192 0.001694908 0.004144785 0.000713492 0.079261087 0.013256327 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1102.40671860558 -1102.40673425560 -0.000015650022 -1102.40673396051 0.000000295089 -1102.40673440752 -0.000000447010 -1102.40673447313 -0.000000065604 -1102.40673449986 -0.000000026731 -1102.40673450068 -0.000000000820 -1102.40673450075 -0.000000000070 -1102.40673450074 0.000000000007 -1102.40673450 9 1.096878124705e+03 -7.178598719239e+03 2.676428113639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.248138 -18.777622 -18.769949 -18.731992 -9.999385 -9.971800 -9.970216 -9.958043 -9.945768 -9.931769 -9.925916 -9.925349 -9.920501 -9.914726 -9.913262 -9.912454 -9.911398 -9.909238 -9.906854 -9.904016 -9.902075 -9.900842 -9.900717 -9.882394 -1.065590 -0.947562 -0.938100 -0.921604 -0.804850 -0.789844 -0.741504 -0.730673 -0.712042 -0.694419 -0.680587 -0.664091 -0.644406 -0.624422 -0.620828 -0.595916 -0.578069 -0.565953 -0.543436 -0.531974 -0.508948 -0.499927 -0.497416 -0.473252 -0.460712 -0.454151 -0.450803 -0.437938 -0.430460 -0.420941 -0.415642 -0.413320 -0.408100 -0.395238 -0.385508 -0.380114 -0.377062 -0.368400 -0.365437 -0.364641 -0.362506 -0.353481 -0.350589 -0.343933 -0.340455 -0.339220 -0.335253 -0.332114 -0.323753 -0.320882 -0.312267 -0.308006 -0.306306 -0.300455 -0.297652 -0.292089 -0.287876 -0.284058 -0.274450 -0.270633 -0.266571 -0.239782 -0.233657 -0.227231 -0.222567 -0.183299 -0.091732 -0.037030 -0.002985 0.015718 0.034277 0.057114 0.064491 0.073081 0.075157 0.081101 0.085232 0.090193 0.096150 0.099317 0.106526 0.109077 0.115955 0.120944 0.124551 0.126965 0.130620 0.132381 0.136215 0.139619 0.143987 0.145396 0.151929 0.155585 0.158788 0.159434 0.163146 0.168163 0.172933 0.174958 0.178268 0.185827 0.189843 0.190655 0.195895 0.202066 0.203625 0.205122 0.215060 0.216621 0.222830 0.222997 0.231917 0.235166 0.240447 0.246557 0.254239 0.263448 0.272837 0.273855 0.281090 0.291411 0.291942 0.299461 0.304994 0.316629 0.326560 0.327533 0.330785 0.333014 0.335560 0.349619 0.353729 0.358735 0.365002 0.371892 0.373673 0.377097 0.382614 0.389615 0.391838 0.393449 0.402862 0.407578 0.419886 0.427871 0.436430 0.446011 0.452616 0.458501 0.459441 0.467918 0.473341 0.475353 0.479629 0.484708 0.491299 0.503903 0.515071 0.520867 0.522599 0.537552 0.539935 0.554196 0.567977 0.574492 0.577312 0.583936 0.598793 0.606352 0.615575 0.629480 0.636164 0.661203 0.669496 0.673306 0.678379 0.702779 0.712481 0.720679 0.739146 0.762738 0.780948 0.787162 0.794631 0.810914 0.825753 0.836530 0.851789 0.863354 0.877831 0.893227 0.900176 0.908687 0.922863 0.942031 0.948693 0.958495 0.968476 0.970317 0.984138 0.996089 1.003493 1.005158 1.028861 1.030906 1.032967 1.045443 1.060379 1.077796 1.081737 1.087342 1.096684 1.111531 1.116574 1.121793 1.129103 1.144081 1.153077 1.171467 1.179607 1.186807 1.208636 1.209737 1.215132 1.235205 1.239064 1.254774 1.261275 1.289300 1.301243 1.313182 1.340644 1.350387 1.364663 1.389406 1.432235 1.463554 1.471917 1.519314 1.549298 1.610786 1.722075 1.786489 1.804087 2.087005 22.351646 22.460110 22.525553 22.549241 22.561438 22.581265 22.590955 22.604540 22.623782 22.639109 22.653955 22.670202 22.675480 22.677669 22.698182 22.715771 22.736551 22.744594 22.768177 22.779258 41.532393 41.534498 41.578507 53.070310 37.167667 29.117530 29.117866 29.117532 15.959431 15.958411 15.956308 15.959492 15.956683 15.954632 15.957715 15.955962 15.953838 15.955555 15.956050 15.956039 15.958764 15.956879 15.953627 15.955483 15.952744 15.956611 15.955689 15.956811 3.623995 2.516699 2.524158 2.607760 1.464437 1.399057 1.465150 1.515428 1.492100 1.566012 1.509704 1.547274 1.414685 1.526486 1.470241 1.572327 1.397230 1.438828 1.581162 1.522297 1.292188 1.553429 1.609097 1.234797 1.285669 1.250629 1.333677 1.433617 1.348925 1.306049 1.326978 1.258395 1.350516 1.305960 1.351968 1.272313 1.197274 1.157397 1.315603 1.216298 1.309965 1.447853 1.197847 1.449258 1.518412 1.452904 1.344177 1.597535 1.704588 1.522666 1.810233 1.829480 2.357626 1.732157 1.568353 1.590523 1.657306 1.372528 1.651750 1.761306 1.771085 1.480322 2.012017 1.744028 1.989416 2.362604 1.851699 1.430072 2.350852 1.373105 1.583241 1.566154 1.337970 1.253444 1.351114 1.268592 1.197459 1.330397 1.377328 1.354768 1.259257 1.233826 1.418637 1.389587 1.360919 1.383292 1.560736 1.221586 1.302634 1.476766 1.428807 1.335812 1.358331 1.342826 1.365167 1.466169 1.452690 1.569806 1.425607 1.296325 1.461336 1.319947 1.559325 1.358300 1.661542 1.549586 1.455665 1.492697 1.299105 1.429236 1.540851 1.518300 1.264635 1.529064 1.391187 1.586522 1.633908 1.695261 1.421044 1.647582 1.511873 1.624555 1.645557 1.928831 1.658904 1.707414 1.634369 1.561674 2.116776 1.966627 1.665972 1.891242 1.994338 2.090837 1.899011 2.066238 2.167556 2.057391 1.951544 2.181175 2.276181 2.073379 2.012366 1.841350 1.928296 2.275455 2.254477 2.253831 2.367448 2.097054 2.084644 2.361889 2.222963 1.894329 2.237441 1.953707 2.188897 2.024830 2.096390 2.132050 2.140395 2.111569 2.005542 1.987281 1.984712 1.994070 2.237386 2.234609 2.087468 2.156749 2.218001 2.405036 2.202340 2.381188 2.208289 1.864511 2.391316 2.244698 2.257762 2.131410 2.375292 2.296438 2.469422 2.374179 2.355238 2.480304 2.577474 2.724057 2.759801 2.725170 2.809728 2.824477 2.945591 2.872667 2.919295 2.750213 2.851077 2.887926 3.039592 2.980446 2.915798 2.943556 3.021237 3.000188 2.946083 2.913832 3.009351 3.044839 2.937389 2.802145 2.889893 2.717619 2.984430 2.872620 2.798264 2.955727 2.810601 2.801392 2.850743 2.983941 2.799126 2.893098 2.979515 2.926996 2.862321 2.926319 2.812735 3.062866 2.782615 2.952835 2.865142 2.893293 3.054904 3.023104 2.839058 2.947284 3.217690 3.272775 3.020538 3.400286 3.423236 3.423948 5.187040 4.819227 4.867484 6.528860 57.414340 57.419097 57.410930 57.392380 57.414559 57.410504 57.408148 57.399577 57.400301 57.398243 57.396004 57.386747 57.397300 57.379034 57.392814 57.396298 57.395914 57.398771 57.401115 57.404826 105.845979 105.845812 105.842416 135.429255 1.096878124705D+03 PT13669.300S 2018-01-20T10:55:07.000+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 1 F 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 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 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 1.13090 0.86134 1.01879 0.91539 1.39922 1.40063 1.15028 0.47949 0.47445 0.33358 1.13228 0.85948 0.94094 0.91787 1.15944 1.00393 1.30205 0.41461 0.22013 0.48845 1.13226 0.85949 0.93901 0.90331 1.23108 1.21572 1.02368 0.40931 0.45946 0.22914 1.13244 0.85922 0.97344 0.83702 1.07467 1.33810 0.99152 0.22352 0.44268 0.33625 1.17430 0.81390 0.71323 0.63026 0.87011 0.85505 0.90104 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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 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 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 1 F 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 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 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 1.13099 0.86131 1.02189 0.92736 1.39939 1.38877 1.11993 0.49973 0.49030 0.38114 1.13235 0.85943 0.94427 0.92822 1.13282 1.00863 1.29617 0.41506 0.23937 0.48721 1.13232 0.85946 0.94141 0.91851 1.14434 1.22637 1.07446 0.35559 0.47655 0.31828 1.13256 0.85913 0.97697 0.86705 1.03101 1.34297 0.98162 0.25733 0.46394 0.34052 1.17431 0.81391 0.71415 0.62407 0.86388 0.85424 0.90493 0.01764 0.02752 0.13726 1.17436 0.81386 0.71856 0.51160 0.86443 0.86224 0.84840 -0.04946 -0.02316 -0.11599 1.17428 0.81389 0.71769 0.62329 0.87000 0.85869 0.90461 0.05354 0.04089 0.15220 1.17470 0.81350 0.75083 0.60725 0.88964 0.89505 0.62860 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0.81387 0.75714 0.51969 0.89302 0.92387 0.75879 0.04698 0.13599 0.15794 1.17438 0.81391 0.74816 0.62003 0.89593 0.92358 0.80094 0.20207 0.23833 0.23155 1.17442 0.81396 0.75397 0.57841 0.90366 0.91305 0.78951 0.13427 0.11885 0.21779 1.17459 0.81391 0.79123 0.35359 0.82958 0.92720 0.73031 0.07153 -0.02731 0.14449 0.51410 0.23369 0.51564 0.25316 0.51896 0.25511 0.51012 0.25102 0.51149 0.25387 0.51471 0.26548 0.51661 0.25613 0.51708 0.21123 0.51888 0.26045 0.51568 0.25989 0.51178 0.24923 0.51438 0.28299 0.51160 0.22126 0.51023 0.27142 0.51112 0.26999 0.51354 0.24338 0.51257 0.27567 0.51113 0.28165 0.50918 0.24750 0.50916 0.24721 0.51424 0.26955 0.50585 0.21656 0.51483 0.21116 0.49075 0.17095 0.48615 0.15106 0.51104 0.22835 0.51055 0.23715 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 F O O O 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 -0.220827 -0.443532 -0.447284 -0.253096 -0.131922 0.395142 -0.209080 0.308771 -0.248447 -0.637086 -0.585273 -0.259767 -0.045347 0.026079 -0.448384 -0.839802 -0.660335 0.633349 -0.736637 -0.782362 -0.181752 -0.648886 -0.397902 0.190890 0.252208 0.231196 0.225929 0.238861 0.234634 0.219811 0.227259 0.271687 0.220675 0.224436 0.238987 0.202632 0.267134 0.218354 0.218898 0.243075 0.211752 0.207220 0.243320 0.243635 0.216208 0.277587 0.274004 0.338294 0.362786 0.260612 0.252295 0.00000 -2.51886220e+00 8.28915176e-02 -1.05047975e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4023 0.2107 -2.6701 6.9400 -188.9427 -134.6903 -143.2290 -0.5791 -14.5149 4.8094 -33.3220 20.9303 12.3917 -0.5791 -14.5149 4.8094 -148.9840 -5.4892 14.7012 2.8615 32.9878 -47.0216 -16.9346 6.8460 19.8562 5.0698 -10533.6922 -1765.5181 -894.8903 81.6841 -420.7974 -140.5276 9.9349 -27.3413 -21.8325 -1520.3028 -1610.5613 -436.9791 59.5441 -4.6245 -30.3817 0 -1102.4067345 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0.000254233 -0.000053636 0.000144259 0.000002876 0.000003413 -0.000027163 0.000015963 -0.000009584 0.000018407 0.000035795 0.000007910 -0.000006238 -0.000008257 0.000000109 -0.000006074 0.000000054 0.000019086 0.000000805 0.000002413 0.000002619 0.000006050 -0.000004298 -0.000015948 0.000008042 -0.000012054 -0.000019672 0.000001088 -0.000002075 0.000003500 -0.000004046 -0.000009061 -0.000006391 0.000008093 -0.000000329 -0.000002699 0.000004848 -0.000002256 0.000008805 0.000022598 -0.000038150 -0.000001139 0.000007249 -0.000030184 0.000012352 -0.000013465 -0.000005589 -0.000011376 0.000003223 0.000000325 -0.000006386 -0.000004797 -0.000001270 0.000014612 -0.000004800 0.000001821 -0.000010726 0.000010475 -0.000012448 0.000012397 0.000005218 0.000010994 -0.000007955 0.000000682 -0.000012015 -0.000013974 -0.000007374 0.000001443 0.000007268 -0.000007702 -0.000005928 -0.000002824 -0.000011193 -0.000023428 -0.000021113 0.000011519 0.000006875 -0.000000856 0.000012829 0.000013610 -0.000015548 0.000006857 0.000023713 -0.000001811 0.000003683 307.2106031999998 AuxInfo=1/0/N:19,16,20,17,15,23,21,11,22,10,13,18,24,7,5,12,9,6,14,8,1,4,3,2/CRV:6.3,7.3,9.3,12.3,13.3,22.1/rA:51FOOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s6;s5;s3s8s10;s9s11;s8;s7;s6;s15;s14s17;s13;s14;s14;s18;s21;s4s22s23;s5;s7;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s2;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000243753 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H27FO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.2106031999998 0 1 AuxInfo=1/0/N:19,16,20,17,15,23,21,11,22,10,13,18,24,7,5,12,9,6,14,8,1,4,3,2/CRV:6.3,7.3,9.3,12.3,13.3,22.1/rA:51FOOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s6;s5;s3s8s10;s9s11;s8;s7;s6;s15;s14s17;s13;s14;s14;s18;s21;s4s22s23;s5;s7;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s2;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16947.inp" -scrdir="/scratch/" chk=000243753-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243753 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 19 16 16 16 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 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000368 0.000073 0.014845 0.003920 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.158466e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2302.8857479020 294 684 294 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C20H27FO3 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 0 307.2106031999998 AuxInfo=1/0/N:19,16,20,17,15,23,21,11,22,10,13,18,24,7,5,12,9,6,14,8,1,4,3,2/CRV:6.3,7.3,9.3,12.3,13.3,22.1/rA:51FOOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s6;s5;s3s8s10;s9s11;s8;s7;s6;s15;s14s17;s13;s14;s14;s18;s21;s4s22s23;s5;s7;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s2;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5673038 0.1456756 0.1330753 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= 19701 NPrTT= 99375 LenC2= 17549 LenP2D= 55784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.71D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 281 282 282 282 283 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1101.92495114426 -1102.09174001358 -0.166788869325 -1102.19642256864 -0.104682555058 -1098.74016868654 3.456253882094 -1102.08401070423 -3.343842017683 -1102.39681115097 -0.312800446739 -1102.40052437618 -0.003713225213 -1102.40586040751 -0.005336031335 -1102.40672706767 -0.000866660159 -1102.40674092098 -0.000013853311 -1102.40676135572 -0.000020434739 -1102.40676523289 -0.000003877168 -1102.40676007225 0.000005160641 -1102.40676939895 -0.000009326699 -1102.40677010985 -0.000000710898 -1102.40677011766 -0.000000007817 -1102.40677011778 -0.000000000120 -1102.40677011779 -0.000000000004 -1102.40677011787 -0.000000000079 -1102.40677012 19 1.096877971591e+03 -7.178598481622e+03 2.676427992011e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523288 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= 800000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 4.75D+02 1.29D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 2.90D+02 3.74D+00. 153 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 9.97D-01 5.36D-02. 153 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 6.47D-04 1.90D-03. 84 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 7.63D-08 1.65D-05. 8 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 8.65D-12 2.90D-07. 1 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 4.11D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 705 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.898 0.184 197.860 -23.954 1.084 169.432 483.421 17.677 337.428 -94.058 -10.038 339.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11130.600S 2018-01-20T11:41:51.000+01:00 -24.24813 -18.77762 -18.76994 -18.73199 -9.99938 -9.97178 -9.97022 -9.95805 -9.94577 -9.93178 -9.92592 -9.92536 -9.92050 -9.91472 -9.91327 -9.91246 -9.91140 -9.90925 -9.90686 -9.90402 -9.90208 -9.90085 -9.90072 -9.88239 -1.06558 -0.94756 -0.93809 -0.92161 -0.80485 -0.78985 -0.74151 -0.73067 -0.71204 -0.69442 -0.68059 -0.66409 -0.64441 -0.62442 -0.62083 -0.59592 -0.57807 -0.56596 -0.54344 -0.53198 -0.50895 -0.49993 -0.49742 -0.47325 -0.46071 -0.45415 -0.45080 -0.43794 -0.43046 -0.42094 -0.41564 -0.41332 -0.40810 -0.39524 -0.38551 -0.38012 -0.37706 -0.36840 -0.36544 -0.36464 -0.36251 -0.35348 -0.35059 -0.34393 -0.34046 -0.33922 -0.33525 -0.33211 -0.32375 -0.32088 -0.31227 -0.30801 -0.30630 -0.30046 -0.29765 -0.29209 -0.28788 -0.28406 -0.27445 -0.27063 -0.26657 -0.23978 -0.23366 -0.22723 -0.22257 -0.18330 -0.09173 -0.03704 -0.00296 0.01572 0.03428 0.05711 0.06449 0.07308 0.07515 0.08110 0.08523 0.09019 0.09616 0.09932 0.10653 0.10907 0.11595 0.12095 0.12455 0.12696 0.13062 0.13238 0.13621 0.13962 0.14399 0.14540 0.15193 0.15558 0.15879 0.15943 0.16315 0.16816 0.17293 0.17496 0.17827 0.18583 0.18984 0.19065 0.19590 0.20207 0.20362 0.20512 0.21506 0.21662 0.22283 0.22299 0.23192 0.23516 0.24045 0.24656 0.25424 0.26344 0.27284 0.27385 0.28109 0.29141 0.29194 0.29946 0.30499 0.31663 0.32656 0.32753 0.33079 0.33301 0.33556 0.34962 0.35373 0.35873 0.36500 0.37189 0.37368 0.37710 0.38261 0.38962 0.39184 0.39345 0.40286 0.40758 0.41989 0.42786 0.43645 0.44600 0.45261 0.45851 0.45942 0.46792 0.47335 0.47535 0.47963 0.48471 0.49130 0.50390 0.51506 0.52087 0.52261 0.53755 0.53993 0.55421 0.56798 0.57450 0.57731 0.58393 0.59878 0.60635 0.61557 0.62947 0.63615 0.66117 0.66949 0.67331 0.67838 0.70277 0.71248 0.72068 0.73914 0.76275 0.78095 0.78715 0.79462 0.81091 0.82575 0.83653 0.85179 0.86335 0.87784 0.89323 0.90017 0.90868 0.92286 0.94204 0.94868 0.95849 0.96848 0.97032 0.98414 0.99609 1.00349 1.00516 1.02886 1.03090 1.03296 1.04544 1.06038 1.07780 1.08174 1.08734 1.09669 1.11153 1.11657 1.12178 1.12911 1.14408 1.15307 1.17147 1.17961 1.18680 1.20864 1.20973 1.21513 1.23521 1.23906 1.25478 1.26128 1.28930 1.30124 1.31318 1.34065 1.35039 1.36466 1.38941 1.43223 1.46355 1.47192 1.51932 1.54929 1.61078 1.72207 1.78649 1.80411 2.08701 22.35164 22.46011 22.52555 22.54924 22.56144 22.58127 22.59095 22.60454 22.62378 22.63911 22.65395 22.67020 22.67548 22.67767 22.69818 22.71577 22.73655 22.74459 22.76817 22.77925 41.53239 41.53450 41.57850 53.07032 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 F O O O 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 -0.220855 -0.443530 -0.447344 -0.253091 -0.132169 0.395034 -0.209588 0.309167 -0.248398 -0.636753 -0.585181 -0.259857 -0.045411 0.026214 -0.448016 -0.839863 -0.660435 0.633186 -0.736635 -0.782301 -0.181822 -0.648896 -0.397867 0.190876 0.252244 0.231295 0.225928 0.238762 0.234575 0.219830 0.227257 0.271669 0.220681 0.224417 0.238956 0.202637 0.267158 0.218379 0.218944 0.243076 0.211751 0.207222 0.243321 0.243624 0.216219 0.277579 0.274041 0.338291 0.362782 0.260611 0.252287 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 F O O O C C C C C C C C C C C C C C C C C C C C -0.220855 -0.105239 -0.084562 -0.253091 0.120076 0.395034 0.021707 0.309167 -0.022470 -0.163415 -0.138093 0.011812 0.175271 0.026214 0.015356 -0.151690 -0.198416 0.633186 -0.074341 -0.044878 0.092219 -0.388285 -0.145580 0.190876 0.00000 -2.51719317e+00 -7.67193111e-02 1.05464985e+00 2.85897918e+02 1.84010608e-01 1.97860369e+02 -2.39538302e+01 1.08365386e+00 1.69432321e+02 -8.1158 -0.0008 -0.0008 -0.0006 2.8843 13.2294 33.3863 51.9665 69.3011 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3661 51.9252 69.2955 82.0066 122.3041 126.3252 139.0361 170.2994 181.4395 184.5792 198.6775 204.6560 211.6642 229.5250 237.2380 259.3933 261.9394 271.2743 274.1851 279.7292 294.8527 302.6171 305.9552 315.5736 357.6464 360.9864 375.0198 398.7453 414.5998 433.2186 466.0015 474.7193 477.6508 503.0303 520.4368 521.0493 539.7668 568.9528 583.3224 604.9909 654.0608 659.9195 681.9767 697.0199 743.3080 762.8491 780.2525 811.9235 829.7863 843.7650 855.8169 866.6571 876.0891 900.9308 907.1655 916.5442 928.9941 937.5093 954.0780 957.2393 962.9934 990.8921 1003.1087 1006.4294 1018.5152 1025.3088 1039.1765 1050.7812 1070.1632 1074.7066 1086.5565 1102.9786 1112.4427 1117.5339 1127.9211 1139.1094 1149.4816 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