Gaussian 09 GINC-KIMIK2023 CBGUSER 000052579 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.18459999999993 2 1 AuxInfo=1/0/N:17,18,16,10,14,15,12,13,8,9,11,7,5,6,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:7.3,8.3,17.4,18.4/rA:50N4N4CCCCCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s1;s3;s4;s1;s2s7;s8;s9s12;s2;s2;s2;s14;s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31052.inp" -scrdir="/scratch/" chk=000052579.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052579 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 6 7 10 11 14 15 16 4 5 8 19 6 9 20 21 22 23 24 11 25 26 12 27 28 13 29 30 31 32 33 34 35 13 36 37 17 38 39 18 40 41 42 43 44 45 46 47 48 49 50 1.5551 1.5553 1.5203 1.5203 1.4833 1.5351 1.5352 1.5352 1.522 1.517 1.5266 1.1007 1.5171 1.5266 1.1007 1.0948 1.094 1.0953 1.0943 1.5163 1.0936 1.0945 1.5074 1.0964 1.0959 1.5073 1.0964 1.0959 1.0937 1.0924 1.0949 1.0902 1.0931 1.3442 1.0862 1.0862 1.5131 1.0968 1.0934 1.5131 1.0954 1.0924 1.0934 1.0943 1.0947 1.0975 1.0915 1.0917 1.0972 1.093 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 11 11 11 14 14 15 4 4 4 5 5 8 3 3 3 6 6 9 1 1 1 3 3 21 1 1 1 4 4 23 1 1 1 11 11 25 3 3 3 12 12 27 4 4 4 13 13 29 1 1 1 31 31 32 2 2 2 7 7 34 8 8 13 9 9 12 2 2 2 17 17 38 2 2 2 18 18 40 2 2 2 42 42 43 14 14 14 45 45 46 15 15 15 48 48 49 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 7 10 7 10 10 14 15 16 15 16 16 5 8 19 8 19 19 6 9 20 9 20 20 3 21 22 21 22 22 4 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 7 34 35 34 35 35 13 36 36 12 37 37 17 38 39 38 39 39 18 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 105.9661 110.2198 110.517 110.5389 110.2153 109.3475 110.8214 110.8354 110.8298 108.0852 108.0804 108.0747 102.5011 110.7439 109.7382 116.1507 108.813 108.6776 102.5213 110.7442 109.7376 116.1513 108.8229 108.6501 103.6412 108.4492 109.7732 110.868 113.5826 110.232 103.6638 108.2176 109.4956 112.131 113.4209 109.6256 110.4447 105.5295 105.7428 113.2831 112.7128 108.6161 111.0967 111.0997 109.3422 108.5133 109.5346 107.1628 111.0933 111.0837 109.3425 108.5271 109.5356 107.1675 108.7237 110.2456 108.1103 111.7269 110.0079 107.9607 110.4557 106.0486 109.887 108.5551 114.6601 106.8063 123.4431 117.3787 119.1777 123.4568 117.3711 119.1715 109.2241 107.2341 109.829 110.4621 112.4662 107.4817 109.2272 108.374 109.41 111.5456 108.3147 109.9464 109.8346 108.9824 108.6503 109.5796 111.1583 108.5931 107.7873 114.1679 114.2531 105.236 105.0394 109.5287 108.1277 113.4767 114.2049 105.2989 105.6429 109.3939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 7 7 7 14 14 14 15 15 15 16 16 16 11 11 11 15 15 15 16 16 16 11 11 11 14 14 14 16 16 16 11 11 11 14 14 14 15 15 15 5 5 5 8 8 8 19 19 19 4 4 4 8 8 8 19 19 19 4 4 4 5 5 5 19 19 19 3 3 3 9 9 9 20 20 20 3 3 3 6 6 6 20 20 20 1 1 1 25 25 25 26 26 26 3 3 27 27 28 28 4 4 29 29 30 30 8 8 36 36 2 2 2 38 38 38 39 39 39 2 2 2 40 40 40 41 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 21 22 3 21 22 3 21 22 4 23 24 4 23 24 4 23 24 11 25 26 11 25 26 11 25 26 31 32 33 31 32 33 31 32 33 7 34 35 7 34 35 7 34 35 17 38 39 17 38 39 17 38 39 18 40 41 18 40 41 18 40 41 42 43 44 42 43 44 42 43 44 6 9 20 6 9 20 6 9 20 1 21 22 1 21 22 1 21 22 12 27 28 12 27 28 12 27 28 1 23 24 1 23 24 1 23 24 13 29 30 13 29 30 13 29 30 2 34 35 2 34 35 2 34 35 13 36 13 36 13 36 12 37 12 37 12 37 9 37 9 37 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 14.4704 -103.3939 136.1199 134.0917 16.2274 -104.2588 -104.9243 137.2115 16.7253 14.1975 -105.0227 135.5301 -105.2144 135.5654 16.1182 133.7901 14.5699 -104.8773 63.0596 -59.7209 -174.7176 179.8691 57.0887 -57.908 -58.6211 178.5985 63.6018 -173.3452 -50.5511 67.2517 69.8612 -167.3447 -49.5419 -51.8439 70.9502 -171.247 59.8054 177.238 -67.6746 179.8112 -62.7562 52.3312 -60.1907 57.2419 172.3293 58.3788 178.1019 -65.3978 -63.256 56.467 172.9674 -179.9964 -60.2733 56.227 61.6233 -176.6631 -56.7846 -176.7505 -55.0369 64.8416 -60.0065 61.7071 -178.4143 -41.5217 78.5322 -163.3056 -163.1413 -43.0874 75.0747 80.1115 -159.8346 -41.6724 47.4209 171.9548 -68.0985 171.9416 -63.5245 56.4222 -68.0773 56.4566 176.4033 -37.67 78.4995 -156.7336 -158.5354 -42.3659 82.401 78.4966 -165.3339 -40.567 45.8606 -75.0473 166.8756 162.2084 41.3005 -76.7766 -74.7529 164.3391 46.2621 -37.5003 78.9991 -156.1595 -158.3807 -41.8813 82.9601 78.6796 -164.8211 -39.9796 45.8462 -75.0661 166.8604 162.2208 41.3086 -76.7649 -74.7491 164.3386 46.2651 177.4691 61.5921 -57.7289 -64.4003 179.7227 60.4017 59.4388 -56.4382 -175.7592 -14.3176 165.3957 108.1008 -72.1858 -135.2194 44.4939 -14.3041 165.4013 108.1015 -72.1932 -135.2047 44.5006 -1.6919 178.6077 178.5997 -1.1007 -179.5283 -63.0108 64.1488 62.7602 179.2777 -53.5627 -57.3233 59.1941 -173.6463 176.1501 -67.434 58.8767 56.3732 172.789 -60.9002 -64.7599 51.6559 177.9666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 14878 NPrTT= 72864 LenC2= 13532 LenP2D= 42923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.45D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00228 0.00240 0.00318 0.00444 0.00508 0.00553 0.00588 0.00592 0.00681 0.00713 0.00757 0.01130 0.01288 0.01700 0.01911 0.02289 0.03161 0.03385 0.03555 0.03849 0.03984 0.04017 0.04117 0.04164 0.04221 0.04273 0.04489 0.04640 0.04726 0.04815 0.04836 0.04894 0.04978 0.05080 0.05087 0.05141 0.05357 0.05408 0.05546 0.05579 0.05627 0.05783 0.05818 0.05841 0.05882 0.05980 0.05985 0.06035 0.06315 0.06831 0.07014 0.07189 0.07484 0.08384 0.08590 0.08731 0.08911 0.09016 0.09030 0.09040 0.09963 0.10054 0.12180 0.12295 0.12498 0.12573 0.12666 0.14322 0.14662 0.14958 0.15591 0.15652 0.15855 0.15967 0.16000 0.16000 0.16000 0.16000 0.16007 0.16022 0.16042 0.16087 0.16102 0.16215 0.16382 0.17700 0.18227 0.21442 0.21915 0.22163 0.23386 0.24103 0.25121 0.25855 0.26249 0.28396 0.28756 0.28818 0.29213 0.29714 0.29848 0.30266 0.30472 0.30625 0.30821 0.31025 0.31427 0.32107 0.32948 0.33280 0.33598 0.33758 0.33973 0.34033 0.34065 0.34084 0.34109 0.34141 0.34147 0.34204 0.34254 0.34270 0.34283 0.34291 0.34322 0.34335 0.34357 0.34382 0.34413 0.34437 0.34467 0.34485 0.34502 0.34580 0.34595 0.34654 0.34684 0.34929 0.35224 0.35255 0.35645 0.38773 0.54188 RFO step: Lambda=-1.52634427D-07. 1 2 0.00081913 0.00000057 0.00000052 0.00000026 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 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 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 2.97232 3.01522 2.90566 2.88869 2.91131 2.95648 2.97042 2.89505 2.93200 2.89728 2.91601 2.09675 2.89911 2.91818 2.09763 2.08870 2.08209 2.08359 2.08211 2.92415 2.08418 2.08515 2.88194 2.09972 2.09059 2.88050 2.09873 2.09059 2.08154 2.07954 2.07894 2.08059 2.08177 2.56774 2.07120 2.07125 2.89383 2.08589 2.08580 2.89466 2.08592 2.08244 2.07760 2.07940 2.07978 2.08753 2.08765 2.08162 2.08816 2.08499 2.08213 1.82270 1.96386 1.92347 1.89925 1.90238 1.94714 1.96217 1.88931 1.94032 1.89024 1.87613 1.90453 1.78571 1.93619 1.89964 2.03343 1.91932 1.88531 1.80366 1.93486 1.88745 2.02909 1.91933 1.88478 1.82670 1.87613 1.89566 1.92213 2.01681 1.91932 1.83988 1.85934 1.88836 1.95069 2.01210 1.90530 1.97917 1.84476 1.85471 1.94176 1.94068 1.89742 1.91292 1.93580 1.93112 1.91804 1.91141 1.85379 1.91217 1.93466 1.93223 1.91894 1.91289 1.85223 1.90954 1.93076 1.89267 1.92765 1.90748 1.89523 1.98977 1.84169 1.85741 1.93951 1.93813 1.89154 2.16837 2.02930 2.08546 2.16858 2.03000 2.08459 2.02202 1.83133 1.85660 1.93207 1.94210 1.87042 2.01948 1.82997 1.84967 1.93165 1.93484 1.89100 1.92111 1.91742 1.89513 1.92469 1.90797 1.89706 1.87385 1.98419 1.98017 1.85887 1.85574 1.90233 1.86672 1.98826 1.98147 1.85087 1.85535 1.91095 0.35912 -1.68455 2.52264 2.41616 0.37249 -1.70351 -1.68171 2.55780 0.48180 0.11982 -1.95517 2.28142 -1.98099 2.22721 0.18061 2.17518 0.10019 -1.94641 1.03448 -1.09715 -3.11153 3.04575 0.91411 -1.10026 -1.13786 3.01369 0.99932 3.05086 -1.10489 0.97175 1.06023 -3.09553 -1.01889 -1.03751 1.08992 -3.11663 1.01712 -3.13295 -1.12543 3.10437 -1.04571 0.96181 -1.08720 1.04592 3.05343 0.99615 3.13225 -1.17220 -1.09055 1.04555 3.02429 3.13706 -1.01002 0.96871 1.16002 -2.99018 -0.99183 -2.99125 -0.85826 1.14008 -0.95392 1.17908 -3.10577 -0.82820 1.29445 -2.91618 -2.98254 -0.85989 1.21266 1.25436 -2.90617 -0.83362 0.77804 2.96384 -1.25624 2.95853 -1.13886 0.92424 -1.25262 0.93318 2.99628 -0.69955 1.31224 -2.78335 -2.81434 -0.80254 1.38505 1.31686 -2.95454 -0.76694 0.80656 -1.31437 2.91618 2.83959 0.71867 -1.33397 -1.27411 2.88814 0.83551 -0.54755 1.46546 -2.62872 -2.67114 -0.65812 1.53088 1.46406 -2.80611 -0.61710 0.81063 -1.31019 2.92231 2.86320 0.74238 -1.30830 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-0.00008 0.00011 -0.00002 0.00010 -0.00012 0.00002 0.00001 0.00017 0.00023 -0.00018 -0.00011 -0.00007 -0.00036 0.00003 -0.00023 0.00019 0.00007 0.00030 -0.00005 0.00000 0.00011 0.00002 -0.00005 -0.00002 -0.00004 0.00000 0.00008 0.00000 -0.00004 0.00000 -0.00004 -0.00001 -0.00010 0.00005 -0.00001 0.00010 0.00010 -0.00004 0.00031 -0.00035 -0.00004 0.00004 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00018 -0.00001 0.00005 0.00017 -0.00008 0.00049 0.00008 -0.00004 -0.00023 -0.00002 -0.00031 -0.00015 -0.00020 -0.00008 0.00014 0.00007 0.00022 -0.00001 -0.00010 0.00001 0.00014 0.00009 -0.00010 -0.00014 0.00006 -0.00011 0.00009 0.00007 0.00005 0.00007 -0.00006 -0.00014 0.00023 0.00010 0.00003 -0.00001 -0.00014 -0.00022 -0.00024 -0.00012 -0.00024 -0.00034 -0.00023 -0.00035 -0.00032 -0.00020 -0.00032 -0.00049 -0.00053 -0.00078 -0.00028 -0.00033 -0.00057 -0.00021 -0.00025 -0.00050 -0.00179 -0.00175 -0.00170 -0.00190 -0.00187 -0.00181 -0.00198 -0.00195 -0.00189 -0.00014 -0.00055 -0.00038 0.00006 -0.00035 -0.00018 0.00022 -0.00019 -0.00002 0.00039 0.00033 0.00015 -0.00003 -0.00009 -0.00026 -0.00001 -0.00006 -0.00024 -0.00078 -0.00071 -0.00104 -0.00039 -0.00032 -0.00065 -0.00066 -0.00059 -0.00092 -0.00114 -0.00118 -0.00109 -0.00108 -0.00112 -0.00102 -0.00090 -0.00095 -0.00085 -0.00024 -0.00022 -0.00022 -0.00028 -0.00026 -0.00026 -0.00025 -0.00024 -0.00024 0.00008 0.00021 0.00023 0.00010 0.00023 0.00025 0.00018 0.00031 0.00033 0.00017 0.00018 0.00014 0.00023 0.00024 0.00020 0.00011 0.00013 0.00009 0.00029 0.00041 0.00007 0.00036 0.00048 0.00013 0.00032 0.00044 0.00010 0.00014 0.00017 0.00013 0.00013 0.00016 0.00011 0.00013 0.00016 0.00011 0.00093 0.00117 0.00137 0.00086 0.00110 0.00130 0.00142 0.00166 0.00186 0.00002 0.00001 0.00000 -0.00001 -0.00005 -0.00006 0.00002 -0.00001 -0.00001 -0.00004 -0.00003 -0.00006 -0.00010 -0.00007 -0.00010 -0.00006 -0.00020 -0.00009 -0.00031 -0.00002 0.00008 -0.00013 -0.00006 0.00005 -0.00017 0.00008 0.00013 0.00015 -0.00019 -0.00014 -0.00012 0.00036 0.00041 0.00044 2.97213 3.01498 2.90574 2.88874 2.91118 2.95665 2.97048 2.89514 2.93184 2.89732 2.91597 2.09673 2.89918 2.91812 2.09763 2.08861 2.08210 2.08362 2.08207 2.92417 2.08411 2.08514 2.88195 2.09968 2.09057 2.88052 2.09870 2.09055 2.08147 2.07947 2.07896 2.08050 2.08180 2.56765 2.07118 2.07124 2.89384 2.08584 2.08582 2.89473 2.08598 2.08241 2.07754 2.07928 2.07978 2.08744 2.08759 2.08159 2.08807 2.08493 2.08208 1.82283 1.96385 1.92331 1.89932 1.90245 1.94704 1.96240 1.88958 1.94002 1.89015 1.87589 1.90466 1.78581 1.93614 1.89970 2.03336 1.91927 1.88532 1.80368 1.93478 1.88749 2.02913 1.91929 1.88480 1.82662 1.87624 1.89564 1.92223 2.01669 1.91934 1.83989 1.85950 1.88859 1.95051 2.01199 1.90523 1.97882 1.84479 1.85448 1.94195 1.94075 1.89771 1.91286 1.93580 1.93123 1.91806 1.91136 1.85376 1.91213 1.93465 1.93231 1.91894 1.91285 1.85223 1.90949 1.93075 1.89257 1.92770 1.90747 1.89533 1.98987 1.84165 1.85772 1.93915 1.93810 1.89158 2.16834 2.02933 2.08545 2.16858 2.03000 2.08459 2.02205 1.83115 1.85659 1.93212 1.94227 1.87033 2.01997 1.83005 1.84963 1.93142 1.93482 1.89069 1.92096 1.91723 1.89505 1.92483 1.90804 1.89728 1.87385 1.98409 1.98017 1.85900 1.85583 1.90223 1.86658 1.98832 1.98135 1.85095 1.85542 1.91100 0.35919 -1.68461 2.52250 2.41639 0.37259 -1.70348 -1.68172 2.55766 0.48159 0.11958 -1.95529 2.28118 -1.98133 2.22698 0.18026 2.17486 0.09999 -1.94672 1.03399 -1.09769 -3.11231 3.04547 0.91379 -1.10083 -1.13807 3.01344 0.99882 3.04907 -1.10665 0.97005 1.05832 -3.09740 -1.02070 -1.03949 1.08798 -3.11851 1.01698 -3.13350 -1.12581 3.10443 -1.04605 0.96163 -1.08698 1.04573 3.05341 0.99653 3.13258 -1.17204 -1.09059 1.04547 3.02403 3.13705 -1.01009 0.96847 1.15924 -2.99088 -0.99287 -2.99164 -0.85858 1.13943 -0.95457 1.17849 -3.10669 -0.82934 1.29327 -2.91727 -2.98362 -0.86101 1.21164 1.25345 -2.90712 -0.83447 0.77781 2.96362 -1.25646 2.95825 -1.13912 0.92399 -1.25287 0.93294 2.99605 -0.69947 1.31245 -2.78312 -2.81424 -0.80232 1.38530 1.31704 -2.95422 -0.76661 0.80672 -1.31419 2.91632 2.83982 0.71891 -1.33376 -1.27400 2.88827 0.83560 -0.54726 1.46587 -2.62865 -2.67078 -0.65764 1.53101 1.46439 -2.80567 -0.61701 0.81078 -1.31001 2.92244 2.86333 0.74254 -1.30819 -1.25396 2.90843 0.85770 3.10942 1.03124 -1.07549 -1.09712 3.10789 1.00116 1.02114 -1.05704 3.11941 -0.25062 2.87971 1.88093 -1.27193 -2.37221 0.75812 -0.25550 2.88047 1.87472 -1.27249 -2.37890 0.75708 -0.02927 3.11811 3.12393 -0.01188 -3.13027 -1.07887 1.10771 1.07125 3.12264 -0.97396 -1.00677 1.04462 -3.05198 3.12656 -1.11749 1.08588 1.04833 3.08746 -0.99236 -1.04992 0.98921 -3.09060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000014 0.004553 0.000819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.085162e-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 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 6 7 10 11 14 15 16 4 5 8 19 6 9 20 21 22 23 24 11 25 26 12 27 28 13 29 30 31 32 33 34 35 13 36 37 17 38 39 18 40 41 42 43 44 45 46 47 48 49 50 1.5729 1.5956 1.5376 1.5286 1.5406 1.5645 1.5719 1.532 1.5515 1.5332 1.5431 1.1096 1.5341 1.5442 1.11 1.1053 1.1018 1.1026 1.1018 1.5474 1.1029 1.1034 1.5251 1.1111 1.1063 1.5243 1.1106 1.1063 1.1015 1.1004 1.1001 1.101 1.1016 1.3588 1.096 1.0961 1.5314 1.1038 1.1038 1.5318 1.1038 1.102 1.0994 1.1004 1.1006 1.1047 1.1047 1.1015 1.105 1.1033 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 11 11 11 14 14 15 4 4 4 5 5 8 3 3 3 6 6 9 1 1 1 3 3 21 1 1 1 4 4 23 1 1 1 11 11 25 3 3 3 12 12 27 4 4 4 13 13 29 1 1 1 31 31 32 2 2 2 7 7 34 8 8 13 9 9 12 2 2 2 17 17 38 2 2 2 18 18 40 2 2 2 42 42 43 14 14 14 45 45 46 15 15 15 48 48 49 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 7 10 7 10 10 14 15 16 15 16 16 5 8 19 8 19 19 6 9 20 9 20 20 3 21 22 21 22 22 4 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 7 34 35 34 35 35 13 36 36 12 37 37 17 38 39 38 39 39 18 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 104.4328 112.5209 110.2066 108.8188 108.9984 111.5628 112.4241 108.2495 111.172 108.3028 107.4944 109.1213 102.3134 110.9353 108.8415 116.507 109.9688 108.0203 103.3423 110.8591 108.143 116.2584 109.9694 107.9897 104.662 107.4941 108.6133 110.1297 115.5547 109.9688 105.4172 106.5321 108.1952 111.766 115.2851 109.1658 113.3983 105.697 106.2668 111.2545 111.1926 108.7139 109.602 110.913 110.6452 109.8955 109.5157 106.2141 109.5593 110.8476 110.7083 109.9471 109.6003 106.1251 109.4083 110.6243 108.4422 110.446 109.2904 108.5885 114.0055 105.5209 106.4219 111.1255 111.0469 108.377 124.2385 116.2701 119.4883 124.2506 116.3102 119.4384 115.8533 104.9272 106.3754 110.6997 111.2739 107.167 115.7075 104.8497 105.9784 110.6754 110.8584 108.3461 110.0714 109.8604 108.5831 110.2763 109.3188 108.6937 107.3638 113.6856 113.4551 106.5053 106.3259 108.9953 106.9552 113.9191 113.5297 106.0468 106.3037 109.4892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 7 7 7 14 14 14 15 15 15 16 16 16 11 11 11 15 15 15 16 16 16 11 11 11 14 14 14 16 16 16 11 11 11 14 14 14 15 15 15 5 5 5 8 8 8 19 19 19 4 4 4 8 8 8 19 19 19 4 4 4 5 5 5 19 19 19 3 3 3 9 9 9 20 20 20 3 3 3 6 6 6 20 20 20 1 1 1 25 25 25 26 26 26 3 3 27 27 28 28 4 4 29 29 30 30 8 8 36 36 2 2 2 38 38 38 39 39 39 2 2 2 40 40 40 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 21 22 3 21 22 3 21 22 4 23 24 4 23 24 4 23 24 11 25 26 11 25 26 11 25 26 31 32 33 31 32 33 31 32 33 7 34 35 7 34 35 7 34 35 17 38 39 17 38 39 17 38 39 18 40 41 18 40 41 18 40 41 42 43 44 42 43 44 42 43 44 6 9 20 6 9 20 6 9 20 1 21 22 1 21 22 1 21 22 12 27 28 12 27 28 12 27 28 1 23 24 1 23 24 1 23 24 13 29 30 13 29 30 13 29 30 2 34 35 2 34 35 2 34 35 13 36 13 36 13 36 12 37 12 37 12 37 9 37 9 37 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 20.5762 -96.5173 144.5367 138.4355 21.3419 -97.6041 -96.3551 146.5513 27.6053 6.8653 -112.0229 130.7159 -113.5024 127.6095 10.3482 124.6286 5.7404 -111.5208 59.2715 -62.8623 -178.2774 174.5086 52.3748 -63.0402 -65.1944 172.6718 57.2567 174.8015 -63.3057 55.6769 60.7466 -177.3606 -58.378 -59.4449 62.448 -178.5695 58.277 -179.5046 -64.4824 177.867 -59.9145 55.1076 -62.2917 59.9267 174.9489 57.075 179.4649 -67.1619 -62.4841 59.9059 173.279 179.7401 -57.87 55.5032 66.4641 -171.3244 -56.8279 -171.3862 -49.1747 65.3218 -54.6554 67.556 -177.9474 -47.4524 74.1666 -167.0849 -170.8871 -49.2681 69.4804 71.8694 -166.5115 -47.7631 44.5787 169.8155 -71.9773 169.5112 -65.252 52.9552 -71.7696 53.4672 171.6744 -40.0814 75.1858 -159.4745 -161.2496 -45.9824 79.3574 75.4504 -169.2824 -43.9426 46.2123 -75.3079 167.0848 162.6967 41.1765 -76.4307 -73.0013 165.4784 47.8712 -31.3725 83.9647 -150.6146 -153.0448 -37.7076 87.7131 83.8846 -160.7783 -35.3575 46.4458 -75.0681 167.4363 164.0493 42.5355 -74.9601 -71.8545 166.6317 49.1361 178.1035 59.0188 -61.6999 -62.9092 178.0061 57.2874 58.4261 -60.6587 178.6226 -14.3606 164.9946 107.7695 -72.8753 -135.9145 43.4407 -14.6403 165.0396 107.414 -72.9061 -136.2991 43.3808 -1.671 178.6585 178.9933 -0.6772 -179.3397 -61.8094 63.4847 61.3793 178.9096 -55.7963 -57.6805 59.8497 -174.8561 179.1341 -64.0351 62.2073 60.0758 176.9066 -56.851 -60.1767 56.6541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 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7.128165 6.009151 6.710841 7.450976 2.756254 3.089750 3.905242 3.828322 0.000000 2.204038 4.922704 3.387535 2.238643 3.306451 1.101806 2.479693 4.659763 3.166287 3.199204 4.023065 5.072646 4.538067 5.024581 6.379944 5.059997 5.506984 7.008505 3.818434 2.463394 3.564700 4.233763 1.796482 0.000000 2.120906 2.888756 3.723361 3.260270 2.788737 2.641242 1.102903 4.733755 4.700545 3.448501 2.201857 5.660839 5.654059 2.796461 4.297087 3.535376 3.173815 5.225567 4.505950 2.934075 2.407107 3.571139 3.619372 2.362228 0.000000 2.128905 2.853659 4.473349 4.013016 3.508260 2.743821 1.103415 5.808122 5.304853 2.704609 2.201462 6.701136 6.516232 3.450611 4.299046 2.767065 4.379090 4.794574 4.898069 4.113603 3.621705 4.029729 3.272287 2.379872 1.792994 0.000000 4.106965 6.553512 2.199941 2.938501 2.775104 4.177602 4.864023 1.111123 3.680560 5.219982 5.395900 2.171106 3.191607 6.383946 7.316118 7.687704 5.605074 8.111557 3.085895 2.671337 2.487909 3.331775 4.901798 4.846413 4.470211 5.815601 0.000000 4.430502 7.358592 2.192893 3.504851 3.022992 4.610875 5.558726 1.106291 3.977272 5.078320 5.993061 2.162616 3.332093 7.521140 7.990460 8.436818 6.861576 8.494844 2.429304 3.777677 3.296704 3.127643 4.997313 5.541537 5.488870 6.458539 1.773399 0.000000 4.053778 7.856703 2.934891 2.199727 4.166593 2.778627 5.283620 3.676265 1.110600 4.537113 6.586903 3.189200 2.170709 8.028884 9.094579 8.238137 8.078799 9.558722 2.682391 3.087532 4.811686 4.903093 2.467092 3.431112 5.238471 5.501885 4.470387 4.388383 0.000000 4.461747 7.753869 3.505902 2.194708 4.595216 3.009773 5.296865 3.980770 1.106290 5.387481 6.707838 3.334145 2.163037 7.586466 9.104842 8.150815 7.576646 9.821297 3.791185 2.438509 4.867708 5.566033 3.206131 3.187295 4.902007 5.513722 4.397889 4.959125 1.771944 0.000000 2.160799 4.653545 4.156682 4.112547 3.500870 2.766111 2.768418 5.681817 5.098943 1.101502 3.489416 6.515603 6.294800 5.653418 5.690558 4.561392 6.366605 5.599975 3.980828 4.798514 4.267512 3.630634 2.455597 3.129665 3.714607 2.474543 6.120821 6.071910 4.819905 5.608328 0.000000 2.175486 4.181747 3.876454 4.438259 2.814775 3.517623 2.810737 5.205654 5.648479 1.100445 2.796235 6.361231 6.521707 5.345356 4.823273 4.555908 5.778398 4.604949 3.756175 5.026161 3.566019 2.426773 3.532108 4.124409 3.815726 3.100661 5.555083 5.337597 5.524266 6.370868 1.808632 0.000000 2.147321 5.556511 3.022688 3.507959 2.717873 2.730460 3.475639 4.452287 4.361105 1.100128 4.104717 5.297924 5.257188 6.458070 6.424181 5.879315 6.787143 6.360639 2.513259 4.399938 3.764944 2.640697 2.331539 3.614114 4.250419 3.696929 5.103732 4.639221 4.002652 5.163290 1.795615 1.786921 0.000000 2.842746 2.119768 4.913315 5.253404 3.462908 4.330817 2.198792 6.059742 6.709361 2.795801 1.100999 7.347530 7.592814 3.492829 2.680155 2.711537 4.113696 2.698765 5.236133 5.415059 3.565921 3.262953 4.773880 4.514535 3.117007 2.562770 6.010603 6.320458 6.875834 7.244421 3.110735 2.175309 3.790613 0.000000 2.862489 2.132284 4.281270 4.726677 2.777547 4.282336 2.198273 5.080305 6.265124 3.549772 1.101626 6.448057 6.895802 2.808597 2.652555 3.456955 2.770062 3.394877 4.913622 4.599979 2.363105 2.734841 5.036480 4.507662 2.541703 3.116871 4.757968 5.373672 6.691692 6.805118 4.181776 3.146234 4.367925 1.786211 0.000000 5.905193 9.029280 3.497005 3.931907 4.813795 5.412593 6.983843 2.237567 3.535264 6.757249 7.776694 1.096032 2.124563 8.887566 9.890819 10.006506 8.201024 10.581979 3.756466 4.006743 4.935230 5.308946 5.760500 6.153456 6.635206 7.752148 2.675210 2.495627 4.119718 4.214606 7.560990 7.301544 6.261915 8.271961 7.272236 0.000000 5.904011 9.376177 3.931948 3.497335 5.405302 4.813649 6.994574 3.535526 2.237378 6.712963 8.169289 2.124054 1.096060 9.220301 10.525040 10.038934 8.866771 11.210854 4.022298 3.748528 5.694199 6.154658 4.930283 5.354796 6.628490 7.465860 4.122410 4.211462 2.675722 2.496645 7.215709 7.549039 6.196235 8.660582 7.976947 2.437031 0.000000 5.568118 2.134414 7.288134 7.044385 6.030395 6.414012 4.085501 8.028693 8.476574 6.412283 3.484228 9.123008 9.307541 1.103805 2.693622 2.635908 2.181367 4.081071 8.093260 6.518650 5.345209 6.368066 7.279649 5.946621 3.826767 4.263017 7.445905 8.607177 9.061786 8.563585 6.496955 6.232979 7.435726 4.244865 3.763223 9.956380 10.263144 0.000000 4.222234 2.153981 5.901012 5.435173 4.824613 4.804484 2.765162 6.727620 6.805523 5.276110 2.836721 7.679600 7.717353 1.103757 3.478690 2.638485 2.188571 4.749081 6.724789 4.900688 4.196464 5.399463 5.713574 4.250228 2.252592 2.941271 6.231046 7.442397 7.401834 6.827322 5.341854 5.369200 6.240613 3.793916 3.251044 8.573530 8.639200 1.776475 0.000000 6.000736 2.139761 7.815353 7.968256 6.341253 7.251153 4.709677 8.594611 9.492907 6.417957 3.439202 9.908014 10.268369 2.603199 1.103821 2.758248 3.249146 2.181460 8.451700 7.662743 5.825756 6.281836 7.968073 7.049764 4.916374 4.960893 8.109469 8.917702 9.936065 9.806888 6.586775 5.864405 7.436217 3.695109 3.602478 10.716369 11.311705 2.287248 3.589370 0.000000 5.107519 2.153791 6.569404 6.998034 5.074081 6.503002 4.117848 7.202920 8.541769 5.571570 2.669355 8.606848 9.135507 2.759549 1.101978 3.454398 2.734646 2.182382 7.201737 6.737530 4.537397 4.866615 7.245918 6.548909 4.354513 4.722273 6.716493 7.395542 9.002973 9.009222 6.021830 4.931596 6.463102 2.967795 2.326359 9.343033 10.206305 3.089183 3.766677 1.788437 0.000000 4.442217 2.170669 6.826743 6.721934 5.509786 5.502871 3.289133 8.075762 8.087907 4.368037 2.683968 9.208287 9.214417 3.463841 2.862574 1.099419 4.761310 2.792649 7.171210 6.779311 5.505472 5.553879 5.872540 5.226588 4.009304 2.852585 7.974034 8.505371 8.224405 8.361037 4.050576 4.037414 5.451342 2.405906 3.679438 10.203242 10.214597 3.682789 3.612540 3.296104 3.811271 0.000000 4.304959 2.168691 6.588204 6.128313 5.439868 4.977242 2.879790 7.774091 7.436129 4.745318 2.895897 8.739391 8.612546 2.632152 3.482226 1.100369 4.102089 4.104745 7.115892 5.974540 5.242967 5.823927 5.532341 4.391572 3.154718 2.301159 7.561871 8.408933 7.724004 7.497814 4.400947 4.776314 5.820339 3.253738 3.868507 9.746526 9.544957 2.849571 2.298506 3.667472 4.287498 1.804999 0.000000 5.572086 2.152418 7.811615 7.587517 6.476692 6.523333 4.143128 8.896625 8.989705 5.863108 3.467421 10.020309 10.060981 2.785719 2.638118 1.100574 4.212961 3.140974 8.349505 7.391659 6.179721 6.638204 7.089883 6.064027 4.460959 3.830153 8.587413 9.403981 9.300929 9.133948 5.628339 5.578795 6.962722 3.632917 4.253206 10.973374 11.043003 2.462746 3.083342 2.425261 3.662170 1.794597 1.788400 0.000000 5.555587 3.539862 6.460029 6.280998 5.453302 6.211263 4.420395 6.754420 7.633871 6.787540 4.111177 7.759558 8.121600 2.138934 4.079287 4.635779 1.104674 5.594946 7.461149 5.483276 4.460863 5.939815 7.261235 5.891207 3.699746 5.040739 5.924874 7.363754 8.448212 7.723822 7.175076 6.737276 7.608357 5.142807 3.809898 8.420624 9.018585 2.490518 2.474741 4.018415 3.754200 5.585670 4.652211 4.824191 0.000000 4.107349 2.953233 4.897642 4.991284 3.783553 4.973843 3.234804 5.246363 6.442484 5.316959 2.869593 6.417311 6.889412 2.219160 3.575565 4.324133 1.104735 4.906238 5.857326 4.354995 2.787787 4.193022 5.993859 4.922937 2.670245 4.123826 4.506532 5.765403 7.183974 6.744602 5.878983 5.223838 6.055792 3.896035 2.293552 7.118316 7.874964 3.126202 2.584503 3.998670 3.060162 5.031298 4.442661 4.851216 1.770358 0.000000 5.520910 2.960795 6.547082 6.739203 5.284802 6.570843 4.446654 6.880798 8.216362 6.489723 3.553021 8.127444 8.665458 2.213880 2.849507 4.328802 1.101543 4.298986 7.435609 6.144141 4.376723 5.441797 7.532595 6.463212 4.107410 5.170787 6.119384 7.258603 8.915933 8.517984 6.981531 6.157963 7.328077 4.381454 3.033322 8.773474 9.657730 2.546299 3.125318 2.896571 2.226573 5.097864 4.749954 4.477428 1.765734 1.796114 0.000000 6.475343 3.542234 8.229915 8.742812 6.700041 7.972292 5.595278 9.053027 10.256001 6.377199 4.093766 10.493144 10.972383 4.671044 2.134161 4.020872 5.109063 1.105007 8.613287 8.702800 6.478669 6.240819 8.469656 8.048959 6.177948 5.874854 8.758930 9.107566 10.510542 10.783162 6.625140 5.495122 7.264605 3.695983 4.152345 11.269612 12.061589 4.671668 5.583515 2.475710 2.478170 3.840820 5.109557 3.939442 6.077878 5.488685 4.594001 0.000000 4.969468 2.975419 6.785645 7.338918 5.287785 6.500931 4.322608 7.749377 8.805254 4.683611 2.906459 9.158303 9.570211 4.416080 2.221302 3.474787 4.934173 1.103331 7.050328 7.459362 5.284967 4.777456 6.889763 6.695551 5.103945 4.609033 7.619567 7.801402 8.957288 9.393229 4.964100 3.758766 5.540009 2.187323 3.102061 9.986309 10.656736 4.779802 5.114033 3.126562 2.561218 3.023909 4.450321 3.870447 6.008971 5.010208 4.715612 1.764199 0.000000 5.881918 2.955210 7.998692 8.266947 6.514315 7.245872 4.884329 9.058958 9.728474 5.664931 3.622437 10.391234 10.656121 4.309215 2.215392 2.768173 5.229812 1.101816 8.325053 8.301007 6.424684 6.216486 7.643099 7.180267 5.584346 4.845656 8.872549 9.260487 9.893203 10.156931 5.634771 4.922183 6.651787 3.102380 4.144950 11.282860 11.718629 4.291975 4.973179 2.553871 3.122088 2.327765 3.841911 2.710800 6.169236 5.627877 5.061234 1.765962 1.800696 0.000000 0.8174815 0.1800481 0.1724661 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= 240 240 240 240 240 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 14878 NPrTT= 72864 LenC2= 13390 LenP2D= 42183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.59D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 239 239 239 239 239 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -736.376322825367 -736.013924001293 0.362398824074 -736.584666415912 -0.570742414619 -736.758756099167 -0.174089683255 -736.760911240885 -0.002155141718 -736.761780408790 -0.000869167905 -736.762134051990 -0.000353643199 -736.762165871699 -0.000031819710 -736.762171631019 -0.000005759320 -736.761823593879 0.000348037140 -736.761823835538 -0.000000241658 -736.761823785288 0.000000050250 -736.761824473434 -0.000000688146 -736.761824487041 -0.000000013607 -736.761824487329 -0.000000000287 -736.761824487426 -0.000000000097 -736.761824487421 0.000000000005 -736.761824487 17 7.338789109500e+02 -4.660917834374e+03 1.694832591294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274121. IVT= 200186 IEndB= 200186 NGot= 939524096 MDV= 492602916 LenX= 492602916 LenY= 492542939 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.38672182e+00 -8.67666218e-01 -2.73283709e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011357699 -0.004911654 0.007753198 0.018285919 0.007141938 -0.023596790 -0.002179568 0.006975223 0.004792445 -0.005816212 -0.004794651 -0.004051393 -0.005480289 -0.001345390 0.004807786 -0.000817872 0.001531660 -0.007133879 -0.017589488 -0.001084828 -0.000246045 -0.000972982 0.000501722 0.005957685 -0.001426556 -0.000017155 -0.005557436 -0.007160109 -0.001241324 0.001564250 -0.001226990 -0.014259989 0.004273139 -0.000757711 0.002535757 0.004452562 -0.002039595 -0.000890431 -0.004784172 0.004220661 0.007948825 0.007350607 0.000647834 -0.013492883 0.011215642 -0.003677388 0.002265259 -0.002495869 -0.004899879 0.018579060 -0.009844141 0.013807629 -0.002622510 0.010201882 -0.004364830 -0.004110306 0.001033077 0.000075565 0.006840514 -0.001459482 0.001645798 0.005035659 -0.001841919 0.003746177 -0.000986368 0.003831069 -0.001283764 -0.003668793 0.001148447 0.003788721 -0.002652282 -0.004038795 -0.001097535 0.004385349 -0.002736080 0.004093973 -0.002586062 -0.002780079 0.006353698 0.007482177 -0.000118782 -0.001059074 0.003133968 0.006778607 -0.001105330 -0.009272044 0.000035636 -0.002778811 -0.001654710 -0.006849896 0.001700240 -0.005219318 -0.001341861 0.003234872 -0.001096281 0.003045986 -0.002005147 -0.002737997 0.001286611 0.002751969 -0.004231711 0.003575284 -0.002382882 0.004517347 -0.000091629 -0.003374505 0.004462093 0.003806002 -0.005456868 -0.000747633 -0.003819942 0.003938614 -0.000796540 -0.002038324 -0.002787493 -0.002411870 -0.003225062 0.001044963 0.002578373 -0.004168269 -0.002593244 0.005824077 -0.000514231 0.002601999 -0.003287596 0.000558907 -0.001121342 -0.000001730 -0.004044252 0.003320102 -0.000846280 -0.000124736 -0.001081716 0.004609950 -0.002608613 -0.006046907 -0.001338118 0.003779321 0.003329151 0.000941883 0.003422151 0.003794023 0.000879227 0.003061435 -0.003798215 -0.001899174 0.004389348 0.002642695 -0.003964431 -0.002609401 0.023596790 0.005475271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -736.782091559524 -736.782172800617 -0.000081241094 -736.782172002931 0.000000797686 -736.782411916557 -0.000239913626 -736.782412622250 -0.000000705692 -736.782412413179 0.000000209070 -736.782413023938 -0.000000610758 -736.782413031518 -0.000000007580 -736.782413031902 -0.000000000385 -736.782413031938 -0.000000000035 -736.782413031932 0.000000000005 -736.782413032 11 7.327567491274e+02 -4.588905096814e+03 1.659938860993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274121. IVT= 200186 IEndB= 200186 NGot= 939524096 MDV= 492602916 LenX= 492602916 LenY= 492542939 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 -14.391888 -14.385875 -10.240568 -10.238495 -10.213128 -10.207538 -10.203462 -10.202214 -10.202112 -10.196912 -10.144091 -10.143866 -10.142541 -10.135457 -10.106887 -10.104101 -10.083410 -10.082815 -1.189858 -1.179478 -1.014703 -0.986742 -0.968879 -0.953126 -0.942985 -0.930564 -0.918731 -0.885864 -0.870456 -0.857211 -0.835579 -0.806190 -0.798299 -0.770915 -0.766158 -0.750294 -0.737177 -0.729933 -0.721020 -0.704802 -0.695965 -0.686032 -0.669705 -0.666910 -0.658063 -0.653790 -0.641700 -0.633930 -0.627783 -0.624060 -0.618964 -0.618425 -0.613624 -0.605720 -0.600204 -0.597283 -0.593884 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1.575174 1.673048 1.472552 1.504358 1.635505 1.807678 1.757491 1.657129 1.677563 1.694401 1.570779 1.837845 1.828505 1.928386 1.684359 1.491919 1.710534 2.144568 1.909712 1.892420 1.749272 1.686154 1.790232 1.805069 1.974626 2.093281 1.817926 2.102601 1.990485 2.107972 2.034202 2.085030 2.124732 1.887386 2.106854 2.428005 2.487368 2.457766 2.058989 2.682270 2.797219 2.850034 2.710358 2.740368 2.888683 3.008808 2.854076 2.839757 2.916754 2.940670 2.927957 3.031554 3.000979 2.949721 2.973099 2.941539 2.595903 2.805133 2.769559 3.001368 2.860606 2.603607 2.691248 2.701873 2.575298 2.635982 2.609183 2.687988 2.657946 2.696729 2.635498 2.666131 2.660825 2.746820 2.756976 2.647368 2.661177 2.696392 2.694062 2.818878 2.698125 2.748388 2.787319 2.842893 2.826795 2.852149 2.886855 3.552232 2.931375 3.919691 4.070851 57.399874 57.401976 57.395123 57.405557 57.410102 57.402583 57.403379 57.407617 57.388320 57.384049 57.382607 57.400946 57.409053 57.379260 57.388754 57.384291 80.067428 80.066598 7.327567491274D+02 PT4464.300S 2017-05-18T11:39:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.069573 -0.070452 -0.114789 -0.095789 -0.473154 -0.482992 -0.443137 -0.492285 -0.489107 -0.601825 -0.408586 -0.195726 -0.194656 -0.338352 -0.337724 -0.593219 -0.715917 -0.726647 0.302667 0.283031 0.263768 0.286789 0.304928 0.275431 0.307682 0.307870 0.219393 0.251216 0.234894 0.247620 0.276182 0.264629 0.297137 0.303121 0.321866 0.253589 0.254536 0.293615 0.266103 0.298537 0.281997 0.275843 0.266207 0.302340 0.300920 0.221847 0.274343 0.303193 0.236003 0.266632 2.00000 -10.20754 -10.20346 -10.20221 -10.20211 -10.19691 -10.14409 -10.14387 -10.14254 -10.13546 -10.10689 -10.10410 -10.08341 -10.08282 -1.18986 -1.17948 -1.01470 -0.98674 -0.96888 -0.95313 -0.94299 -0.93056 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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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.15956 0.83071 0.83139 0.79962 0.97542 0.98916 0.99008 0.18766 0.14627 0.17999 1.15954 0.83076 0.82912 0.80938 0.97340 0.99309 0.99399 0.18958 0.16337 0.17476 1.17430 0.81406 0.72189 0.58909 0.83299 0.92190 0.87373 0.00183 0.17450 0.02321 1.17430 0.81410 0.72339 0.56830 0.87632 0.88607 0.86715 0.02532 0.11183 0.03183 1.17443 0.81397 0.73847 0.69287 0.91161 0.83218 0.85533 0.11611 0.13320 0.17653 1.17445 0.81396 0.74051 0.69453 0.79357 0.96713 0.83060 0.09988 0.19819 0.13938 1.17433 0.81407 0.73050 0.67980 0.78784 0.95887 0.87956 0.03445 0.23153 0.11996 1.17426 0.81419 0.72440 0.66826 0.87746 0.86995 0.93040 0.10152 0.11335 0.20545 1.17425 0.81420 0.72453 0.67193 0.82882 0.91930 0.93144 0.05387 0.16459 0.20365 1.17429 0.81419 0.73861 0.72647 0.98456 0.76245 0.92602 0.21747 0.07483 0.18087 1.17431 0.81409 0.72795 0.67794 0.78074 0.96721 0.88522 0.00723 0.21814 0.09635 1.17444 0.81419 0.75260 0.51728 0.87303 0.84804 0.86319 0.06027 0.17369 0.10715 1.17444 0.81419 0.75300 0.51932 0.91501 0.81135 0.85716 0.11246 0.12712 0.09925 1.17441 0.81410 0.73867 0.64134 0.97620 0.77887 0.84721 0.20736 0.03260 0.09983 1.17442 0.81406 0.74072 0.63672 0.83642 0.92947 0.83106 0.13438 0.10741 0.09828 1.17428 0.81421 0.73766 0.72262 0.95025 0.83991 0.88578 0.19944 0.11993 0.13450 1.17417 0.81438 0.72162 0.71485 0.92214 0.87668 0.93580 0.17369 0.13268 0.21683 1.17417 0.81438 0.72101 0.72140 0.93351 0.88939 0.91381 0.20073 0.15378 0.17288 0.51269 0.19974 0.51351 0.21185 0.51303 0.23729 0.51125 0.20408 0.51073 0.19286 0.51338 0.21490 0.51133 0.19527 0.51086 0.19811 0.50785 0.27539 0.50865 0.24059 0.50708 0.26330 0.50867 0.24259 0.50607 0.21312 0.51048 0.23315 0.50488 0.19861 0.51137 0.20809 0.51124 0.20048 0.51026 0.24217 0.51014 0.24137 0.50856 0.20843 0.51386 0.23239 0.50984 0.20933 0.51219 0.21841 0.50722 0.21498 0.50866 0.23098 0.50443 0.20193 0.49892 0.20551 0.51035 0.27918 0.50712 0.22559 0.49847 0.20447 0.50947 0.26100 0.50803 0.23153 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.089869 -0.116987 -0.127521 -0.078611 -0.444678 -0.452187 -0.410918 -0.479249 -0.486588 -0.599770 -0.349171 -0.183893 -0.183313 -0.310596 -0.302954 -0.578582 -0.682836 -0.695061 0.287572 0.274640 0.249682 0.284672 0.296408 0.271717 0.293405 0.291034 0.216760 0.250756 0.229629 0.248747 0.280814 0.256371 0.296510 0.280535 0.288277 0.247575 0.248490 0.283016 0.253751 0.280830 0.269399 0.277799 0.260365 0.293644 0.295579 0.210472 0.267287 0.297061 0.229533 0.260448 2.00000 4.40353387e+00 -8.57827242e-01 -3.28164482e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.1927 -2.1804 -0.8341 11.4335 -8.8633 -84.2859 -90.6275 6.0595 -2.3347 -0.3134 52.3956 -23.0270 -29.3686 6.0595 -2.3347 -0.3134 171.0276 -4.3239 -6.7311 15.2822 25.8914 -8.2175 11.3987 -0.6009 -2.8470 -16.7778 -4708.5732 -978.9766 -744.2686 -80.3192 128.8942 43.3723 -20.4521 20.0056 4.7787 -1168.5093 -1057.1220 -291.0278 47.5357 -36.0129 -10.7763 0 -736.782413 3.137E-9 2.489E-5 38.9548163,-17.1199821,-21.8348342,4.505084,-1.7357658,-0.2330169 C01 [X(C16H32N2)] 3.8391695 -0.7937606 -0.3766686 @ -0.000072305 0.000026094 -0.000009919 -0.000029818 0.000010317 0.000054947 -0.000006001 -0.000032629 -0.000041469 -0.000012313 0.000005209 0.000023547 0.000019642 0.000013351 -0.000016401 0.000088734 0.000018329 0.000027163 0.000027730 0.000038898 -0.000072990 0.000027909 0.000004140 -0.000000938 0.000020337 -0.000011135 -0.000000842 0.000032426 -0.000008137 0.000030428 0.000021680 -0.000015647 0.000025579 -0.000021663 -0.000022902 -0.000037695 0.000009383 0.000031781 0.000044306 -0.000002854 0.000042404 -0.000034936 -0.000031201 -0.000065755 -0.000002080 -0.000034291 -0.000052753 -0.000075517 -0.000006508 0.000057317 -0.000019808 0.000041971 -0.000010750 0.000068758 0.000001234 0.000012351 0.000003549 -0.000007150 -0.000002700 0.000000047 -0.000013196 -0.000024038 0.000009577 0.000000991 -0.000002486 0.000001895 -0.000024547 -0.000006831 -0.000005356 -0.000019762 -0.000010023 0.000012029 0.000004284 -0.000021808 0.000021451 -0.000018646 -0.000030867 0.000030775 -0.000006106 -0.000011063 0.000000933 -0.000003380 0.000012997 -0.000008524 0.000001476 0.000012067 0.000003569 -0.000005150 -0.000005047 0.000015239 -0.000015646 0.000013622 0.000015630 -0.000001708 -0.000000618 -0.000026859 -0.000006778 0.000011668 0.000004366 -0.000013388 0.000012141 -0.000046680 -0.000021354 -0.000012957 0.000010046 0.000004190 -0.000001028 -0.000007199 0.000006507 -0.000000670 0.000004796 -0.000013318 -0.000021650 0.000000796 0.000012816 -0.000013929 -0.000015883 0.000027384 0.000019583 0.000013038 0.000023185 0.000012741 -0.000022902 0.000002403 0.000024985 0.000006947 -0.000000935 0.000012221 0.000045731 0.000002546 0.000006200 0.000008932 0.000010214 -0.000032247 0.000012506 0.000028757 -0.000007402 -0.000005090 -0.000012635 -0.000013297 -0.000003558 -0.000020491 0.000004742 -0.000028031 0.000016724 0.000010158 -0.000016041 -0.000011382 0.000025054 0.000002137 220.18459999999993 AuxInfo=1/0/N:17,18,16,10,14,15,12,13,8,9,11,7,5,6,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:7.3,8.3,17.4,18.4/rA:50N4N4CCCCCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s1;s3;s4;s1;s2s7;s8;s9s12;s2;s2;s2;s14;s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000052579 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H32N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.18459999999993 2 1 AuxInfo=1/0/N:17,18,16,10,14,15,12,13,8,9,11,7,5,6,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:7.3,8.3,17.4,18.4/rA:50N4N4CCCCCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s1;s3;s4;s1;s2s7;s8;s9s12;s2;s2;s2;s14;s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31814.inp" -scrdir="/scratch/" chk=000052579-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 000052579 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000270 0.000073 0.069673 0.024536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.462248e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1459.4270387050 244 560 244 70 70 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:17,18,16,10,14,15,12,13,8,9,11,7,5,6,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:7.3,8.3,17.4,18.4/rA:50N4N4CCCCCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s1;s3;s4;s1;s2s7;s8;s9s12;s2;s2;s2;s14;s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.961914 0.000000 2.458734 5.950680 0.000000 2.490179 5.953128 1.551545 0.000000 1.572884 4.538949 1.533175 2.402605 0.000000 1.595586 5.135812 2.420636 1.534142 2.504176 0.000000 1.537607 2.589896 3.724501 3.502765 2.586667 2.548125 0.000000 3.881503 6.908809 1.543088 2.549383 2.616012 3.817429 4.946110 0.000000 3.880598 7.454541 2.549161 1.544236 3.804986 2.614290 4.954529 3.074959 0.000000 1.528629 4.510832 3.305131 3.600145 2.543940 2.543745 2.535470 4.778776 4.715278 0.000000 2.578450 1.540600 4.552988 4.742236 3.099478 3.959755 1.547396 5.599101 6.256574 3.115954 0.000000 4.871475 8.129855 2.507169 2.844311 3.900296 4.317956 5.976376 1.525054 2.549742 5.751852 6.858701 0.000000 4.870604 8.344099 2.844607 2.506834 4.310699 3.902171 5.982061 2.550280 1.524298 5.724270 7.107489 1.358788 0.000000 4.534129 1.564501 6.186213 5.982994 4.937593 5.407053 3.097678 6.936173 7.439710 5.472572 2.580686 8.042749 8.246034 0.000000 5.098230 1.571881 6.900013 7.169126 5.394458 6.453289 3.941100 7.720941 8.703094 5.436184 2.522094 9.072801 9.460741 2.542252 0.000000 4.491226 1.531995 6.777327 6.562119 5.466168 5.461830 3.094858 7.922958 7.961844 4.779587 2.534819 9.031767 9.050195 2.497136 2.528926 0.000000 4.826957 2.623386 5.915220 5.905309 4.736008 5.711670 3.683718 6.339930 7.357490 5.938171 3.121836 7.488244 7.896670 1.531350 3.107496 3.913098 0.000000 5.509118 2.627941 7.418380 7.826982 5.896742 6.969665 4.582838 8.354394 9.327928 5.417062 3.134424 9.746303 10.130038 3.950325 1.531789 3.030882 4.588597 0.000000 2.818299 6.572025 1.109552 2.179526 2.177990 2.734132 4.290255 2.161374 2.726030 3.148678 5.093010 2.835703 3.035149 7.001235 7.476339 7.279791 6.844730 7.796814 0.000000 2.928478 5.729557 2.170716 1.110016 2.706576 2.179194 3.511059 2.711737 2.162314 4.294882 4.702877 3.019331 2.824983 5.480461 6.963461 6.441553 5.259583 7.818744 3.081357 0.000000 2.177349 4.138746 2.176851 2.758231 1.105293 3.028503 2.561223 2.786380 4.224421 3.407781 2.909108 4.101831 4.616246 4.249044 4.972829 5.257148 3.811157 5.729815 3.089771 2.597212 0.000000 2.189563 4.677179 2.240973 3.403029 1.101794 3.391038 3.133336 3.108457 4.687740 2.551166 3.183479 4.506294 5.071535 5.318229 5.251944 5.655546 5.093780 5.529346 2.506470 3.789212 1.807596 0.000000 2.182386 5.852939 2.880519 2.196312 3.152982 1.102589 3.301327 4.327989 2.760352 2.441233 4.630247 4.680061 4.118664 6.304951 7.128165 6.009152 6.710842 7.450977 2.756254 3.089750 3.905242 3.828322 0.000000 2.204038 4.922706 3.387536 2.238643 3.306452 1.101806 2.479694 4.659763 3.166286 3.199205 4.023066 5.072646 4.538067 5.024582 6.379945 5.059998 5.506985 7.008505 3.818434 2.463394 3.564700 4.233764 1.796482 0.000000 2.120907 2.888756 3.723362 3.260269 2.788737 2.641241 1.102903 4.733756 4.700544 3.448501 2.201857 5.660839 5.654060 2.796461 4.297087 3.535376 3.173815 5.225567 4.505950 2.934074 2.407107 3.571139 3.619372 2.362229 0.000000 2.128905 2.853659 4.473349 4.013016 3.508260 2.743821 1.103415 5.808123 5.304853 2.704609 2.201462 6.701136 6.516233 3.450611 4.299046 2.767065 4.379090 4.794574 4.898069 4.113603 3.621705 4.029729 3.272288 2.379873 1.792994 0.000000 4.106965 6.553512 2.199941 2.938501 2.775105 4.177602 4.864023 1.111124 3.680560 5.219983 5.395901 2.171105 3.191607 6.383946 7.316118 7.687704 5.605074 8.111558 3.085894 2.671337 2.487909 3.331775 4.901798 4.846413 4.470211 5.815601 0.000000 4.430503 7.358593 2.192893 3.504851 3.022993 4.610875 5.558727 1.106291 3.977273 5.078321 5.993062 2.162615 3.332093 7.521140 7.990461 8.436819 6.861577 8.494845 2.429303 3.777678 3.296704 3.127643 4.997313 5.541537 5.488871 6.458539 1.773399 0.000000 4.053778 7.856704 2.934891 2.199727 4.166593 2.778627 5.283620 3.676265 1.110600 4.537113 6.586904 3.189200 2.170708 8.028884 9.094579 8.238138 8.078800 9.558722 2.682392 3.087533 4.811686 4.903093 2.467092 3.431112 5.238471 5.501885 4.470387 4.388383 0.000000 4.461747 7.753869 3.505902 2.194708 4.595216 3.009773 5.296866 3.980770 1.106290 5.387481 6.707839 3.334145 2.163037 7.586466 9.104843 8.150816 7.576646 9.821297 3.791185 2.438509 4.867707 5.566033 3.206131 3.187295 4.902007 5.513722 4.397889 4.959125 1.771943 0.000000 2.160798 4.653546 4.156681 4.112546 3.500870 2.766110 2.768417 5.681817 5.098943 1.101502 3.489417 6.515602 6.294800 5.653418 5.690558 4.561392 6.366605 5.599975 3.980828 4.798513 4.267512 3.630634 2.455597 3.129665 3.714607 2.474543 6.120821 6.071910 4.819905 5.608328 0.000000 2.175486 4.181747 3.876453 4.438258 2.814774 3.517623 2.810737 5.205654 5.648479 1.100446 2.796235 6.361230 6.521707 5.345356 4.823272 4.555908 5.778398 4.604949 3.756175 5.026160 3.566018 2.426773 3.532108 4.124409 3.815726 3.100661 5.555083 5.337597 5.524267 6.370868 1.808632 0.000000 2.147320 5.556511 3.022688 3.507959 2.717873 2.730460 3.475639 4.452287 4.361105 1.100128 4.104718 5.297924 5.257189 6.458069 6.424181 5.879315 6.787143 6.360639 2.513259 4.399938 3.764944 2.640697 2.331539 3.614114 4.250419 3.696929 5.103732 4.639222 4.002653 5.163290 1.795615 1.786921 0.000000 2.842747 2.119768 4.913315 5.253404 3.462908 4.330817 2.198793 6.059743 6.709361 2.795802 1.101000 7.347530 7.592815 3.492829 2.680155 2.711538 4.113696 2.698765 5.236133 5.415059 3.565922 3.262953 4.773881 4.514536 3.117008 2.562770 6.010603 6.320459 6.875835 7.244421 3.110735 2.175308 3.790613 0.000000 2.862489 2.132283 4.281270 4.726676 2.777546 4.282335 2.198272 5.080306 6.265124 3.549772 1.101625 6.448057 6.895802 2.808596 2.652555 3.456956 2.770062 3.394877 4.913622 4.599979 2.363105 2.734841 5.036480 4.507662 2.541703 3.116870 4.757968 5.373672 6.691692 6.805117 4.181775 3.146233 4.367924 1.786211 0.000000 5.905193 9.029280 3.497005 3.931907 4.813795 5.412593 6.983843 2.237567 3.535264 6.757249 7.776694 1.096032 2.124563 8.887566 9.890819 10.006507 8.201024 10.581979 3.756465 4.006743 4.935229 5.308946 5.760499 6.153456 6.635206 7.752148 2.675210 2.495626 4.119717 4.214606 7.560990 7.301544 6.261915 8.271962 7.272236 0.000000 5.904011 9.376178 3.931949 3.497336 5.405303 4.813649 6.994574 3.535527 2.237378 6.712964 8.169289 2.124056 1.096060 9.220301 10.525041 10.038935 8.866772 11.210855 4.022298 3.748529 5.694199 6.154658 4.930282 5.354796 6.628491 7.465861 4.122411 4.211463 2.675721 2.496645 7.215709 7.549039 6.196235 8.660583 7.976948 2.437031 0.000000 5.568119 2.134413 7.288134 7.044385 6.030394 6.414012 4.085500 8.028693 8.476573 6.412284 3.484227 9.123007 9.307542 1.103805 2.693622 2.635908 2.181367 4.081070 8.093260 6.518649 5.345209 6.368066 7.279650 5.946622 3.826767 4.263017 7.445905 8.607178 9.061787 8.563585 6.496955 6.232979 7.435725 4.244864 3.763222 9.956380 10.263145 0.000000 4.222234 2.153981 5.901012 5.435172 4.824613 4.804483 2.765161 6.727620 6.805523 5.276110 2.836720 7.679600 7.717353 1.103758 3.478689 2.638485 2.188571 4.749080 6.724789 4.900687 4.196464 5.399463 5.713574 4.250228 2.252592 2.941270 6.231046 7.442397 7.401834 6.827323 5.341853 5.369199 6.240612 3.793916 3.251043 8.573529 8.639200 1.776476 0.000000 6.000737 2.139760 7.815353 7.968255 6.341253 7.251152 4.709677 8.594611 9.492907 6.417957 3.439201 9.908013 10.268370 2.603199 1.103821 2.758248 3.249146 2.181460 8.451700 7.662743 5.825756 6.281836 7.968073 7.049765 4.916374 4.960892 8.109469 8.917703 9.936065 9.806888 6.586775 5.864405 7.436216 3.695109 3.602478 10.716369 11.311705 2.287247 3.589370 0.000000 5.107519 2.153790 6.569403 6.998033 5.074081 6.503002 4.117848 7.202920 8.541768 5.571571 2.669354 8.606847 9.135507 2.759549 1.101978 3.454399 2.734645 2.182383 7.201737 6.737529 4.537397 4.866615 7.245918 6.548910 4.354513 4.722273 6.716493 7.395543 9.002973 9.009221 6.021830 4.931595 6.463101 2.967794 2.326359 9.343032 10.206305 3.089182 3.766676 1.788437 0.000000 4.442218 2.170670 6.826743 6.721934 5.509786 5.502872 3.289133 8.075763 8.087908 4.368038 2.683968 9.208287 9.214418 3.463842 2.862574 1.099420 4.761310 2.792648 7.171211 6.779311 5.505473 5.553879 5.872541 5.226589 4.009304 2.852585 7.974035 8.505372 8.224406 8.361037 4.050576 4.037414 5.451341 2.405907 3.679437 10.203243 10.214598 3.682789 3.612540 3.296104 3.811271 0.000000 4.304959 2.168691 6.588204 6.128312 5.439868 4.977242 2.879790 7.774091 7.436129 4.745319 2.895896 8.739391 8.612546 2.632152 3.482226 1.100369 4.102089 4.104745 7.115892 5.974540 5.242967 5.823927 5.532341 4.391573 3.154718 2.301159 7.561871 8.408934 7.724005 7.497814 4.400947 4.776314 5.820339 3.253739 3.868506 9.746526 9.544957 2.849570 2.298505 3.667471 4.287498 1.805000 0.000000 5.572086 2.152418 7.811615 7.587517 6.476691 6.523333 4.143128 8.896625 8.989705 5.863108 3.467420 10.020309 10.060982 2.785719 2.638118 1.100574 4.212961 3.140974 8.349505 7.391658 6.179721 6.638204 7.089883 6.064027 4.460959 3.830153 8.587413 9.403981 9.300929 9.133948 5.628339 5.578795 6.962722 3.632917 4.253206 10.973374 11.043003 2.462745 3.083342 2.425261 3.662170 1.794597 1.788400 0.000000 5.555587 3.539862 6.460030 6.280998 5.453302 6.211263 4.420395 6.754420 7.633871 6.787541 4.111177 7.759557 8.121600 2.138935 4.079288 4.635780 1.104674 5.594946 7.461149 5.483275 4.460864 5.939815 7.261236 5.891208 3.699746 5.040739 5.924874 7.363755 8.448212 7.723822 7.175076 6.737276 7.608357 5.142807 3.809898 8.420624 9.018586 2.490518 2.474742 4.018415 3.754200 5.585671 4.652211 4.824191 0.000000 4.107349 2.953233 4.897641 4.991282 3.783552 4.973842 3.234803 5.246363 6.442484 5.316959 2.869592 6.417310 6.889412 2.219160 3.575566 4.324133 1.104736 4.906238 5.857325 4.354994 2.787787 4.193022 5.993858 4.922937 2.670245 4.123825 4.506532 5.765403 7.183974 6.744602 5.878982 5.223837 6.055791 3.896035 2.293552 7.118316 7.874964 3.126202 2.584503 3.998670 3.060162 5.031298 4.442661 4.851216 1.770359 0.000000 5.520911 2.960795 6.547082 6.739202 5.284802 6.570842 4.446654 6.880798 8.216361 6.489724 3.553021 8.127444 8.665458 2.213880 2.849508 4.328803 1.101543 4.298987 7.435608 6.144140 4.376724 5.441797 7.532596 6.463212 4.107409 5.170787 6.119384 7.258604 8.915933 8.517984 6.981531 6.157962 7.328076 4.381454 3.033323 8.773474 9.657730 2.546299 3.125318 2.896572 2.226574 5.097865 4.749954 4.477428 1.765733 1.796114 0.000000 6.475343 3.542233 8.229914 8.742812 6.700041 7.972291 5.595278 9.053027 10.256000 6.377199 4.093766 10.493143 10.972383 4.671043 2.134160 4.020872 5.109063 1.105006 8.613287 8.702800 6.478670 6.240819 8.469656 8.048959 6.177948 5.874853 8.758930 9.107566 10.510543 10.783162 6.625140 5.495121 7.264604 3.695983 4.152345 11.269612 12.061589 4.671667 5.583515 2.475710 2.478170 3.840820 5.109557 3.939443 6.077878 5.488685 4.594002 0.000000 4.969469 2.975419 6.785645 7.338918 5.287785 6.500931 4.322608 7.749378 8.805254 4.683611 2.906459 9.158303 9.570212 4.416080 2.221302 3.474788 4.934173 1.103331 7.050328 7.459362 5.284967 4.777456 6.889764 6.695552 5.103946 4.609033 7.619568 7.801403 8.957289 9.393229 4.964100 3.758766 5.540009 2.187323 3.102061 9.986310 10.656736 4.779802 5.114032 3.126562 2.561218 3.023909 4.450321 3.870448 6.008972 5.010209 4.715613 1.764199 0.000000 5.881919 2.955210 7.998691 8.266947 6.514315 7.245871 4.884329 9.058958 9.728473 5.664931 3.622436 10.391233 10.656121 4.309215 2.215392 2.768173 5.229812 1.101816 8.325052 8.301006 6.424684 6.216486 7.643099 7.180268 5.584346 4.845655 8.872549 9.260487 9.893203 10.156931 5.634771 4.922183 6.651787 3.102379 4.144950 11.282860 11.718629 4.291975 4.973178 2.553872 3.122089 2.327765 3.841911 2.710801 6.169236 5.627877 5.061234 1.765962 1.800695 0.000000 C16H32N2(2+) 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 0 220.18459999999993 AuxInfo=1/0/N:17,18,16,10,14,15,12,13,8,9,11,7,5,6,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:7.3,8.3,17.4,18.4/rA:50N4N4CCCCCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s1;s3;s4;s1;s2s7;s8;s9s12;s2;s2;s2;s14;s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8174814 0.1800481 0.1724661 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= 14878 NPrTT= 72864 LenC2= 13390 LenP2D= 42183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.59D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 239 239 239 239 239 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -736.406361886843 -736.008840418600 0.397521468242 -736.607846739797 -0.599006321197 -736.778795216079 -0.170948476282 -736.780915807052 -0.002120590973 -736.781667087143 -0.000751280091 -736.782000804646 -0.000333717503 -736.782030148564 -0.000029343918 -736.782036669598 -0.000006521035 -736.782339452224 -0.000302782626 -736.782339598022 -0.000000145797 -736.782339731536 -0.000000133514 -736.782340374579 -0.000000643044 -736.782340387867 -0.000000013288 -736.782340388563 -0.000000000695 -736.782340388654 -0.000000000091 -736.782340388660 -0.000000000006 -736.782340389 17 7.327570636582e+02 -4.588905474832e+03 1.659939032081e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274537. IVT= 200602 IEndB= 200602 NGot= 939524096 MDV= 492602500 LenX= 492602500 LenY= 492542523 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454088303. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.63D+02 3.51D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.41D+01 6.61D-01. 150 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.67D-02 2.11D-02. 150 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 4.79D-06 1.80D-04. 52 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.77D-10 1.04D-06. 3 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 9.35D-15 6.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 655 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.751 -6.976 158.251 6.528 8.062 157.554 283.827 -1.027 266.730 12.252 23.055 283.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4908.300S 2017-05-18T12:00:38.000+02:00 -14.39188 -14.38587 -10.24056 -10.23849 -10.21312 -10.20753 -10.20345 -10.20221 -10.20211 -10.19691 -10.14409 -10.14386 -10.14255 -10.13545 -10.10689 -10.10410 -10.08341 -10.08282 -1.18985 -1.17947 -1.01470 -0.98674 -0.96888 -0.95312 -0.94298 -0.93056 -0.91873 -0.88586 -0.87045 -0.85721 -0.83558 -0.80619 -0.79830 -0.77091 -0.76616 -0.75029 -0.73718 -0.72993 -0.72101 -0.70480 -0.69596 -0.68603 -0.66970 -0.66690 -0.65806 -0.65379 -0.64170 -0.63393 -0.62778 -0.62406 -0.61896 -0.61842 -0.61362 -0.60572 -0.60020 -0.59729 -0.59388 -0.58143 -0.58107 -0.57774 -0.57015 -0.56300 -0.55949 -0.55312 -0.54858 -0.54299 -0.51332 -0.49048 -0.47891 -0.39841 -0.26875 -0.22381 -0.21238 -0.21011 -0.20424 -0.20105 -0.19607 -0.19263 -0.19154 -0.18952 -0.18507 -0.17946 -0.16465 -0.15592 -0.14751 -0.14452 -0.14053 -0.13450 -0.12933 -0.12358 -0.10930 -0.10481 -0.10281 -0.09855 -0.09152 -0.08638 -0.08245 -0.07922 -0.07390 -0.06903 -0.06801 -0.06453 -0.05567 -0.05167 -0.04877 -0.04711 -0.04408 -0.04014 -0.03573 -0.03256 -0.02818 -0.02695 -0.02177 -0.01743 -0.01025 -0.00142 0.00028 0.00636 0.01867 0.02243 0.02931 0.03418 0.04048 0.04305 0.04645 0.05079 0.05485 0.06298 0.06621 0.06931 0.07746 0.08653 0.09329 0.10029 0.10510 0.11252 0.11659 0.12205 0.12860 0.13249 0.14307 0.14944 0.15508 0.16144 0.16424 0.17105 0.19212 0.19423 0.20115 0.20406 0.20861 0.21501 0.22698 0.23064 0.23814 0.24203 0.24922 0.26306 0.26767 0.28187 0.29405 0.31699 0.34021 0.34521 0.36572 0.38090 0.41968 0.42589 0.44391 0.46147 0.48324 0.50453 0.51545 0.56585 0.58441 0.59422 0.61155 0.63027 0.63518 0.65176 0.67087 0.67547 0.68606 0.69980 0.70397 0.71471 0.73886 0.74483 0.76727 0.77582 0.77838 0.79340 0.80237 0.80425 0.81319 0.82158 0.83206 0.84047 0.85088 0.85615 0.86254 0.87179 0.88428 0.89908 0.90449 0.91807 0.93603 0.95157 0.96399 0.97006 0.98659 0.99452 1.00893 1.01763 1.02775 1.03733 1.05609 1.09764 1.11096 1.14630 1.15453 1.15622 1.25686 1.32035 1.33328 1.37637 22.16989 22.21135 22.25336 22.29565 22.30374 22.31078 22.31726 22.32107 22.35173 22.37794 22.38966 22.41335 22.42102 22.44628 22.46573 22.53063 31.19548 31.21473 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.089837 -0.117087 -0.127498 -0.078887 -0.444660 -0.452022 -0.410876 -0.479207 -0.486574 -0.599771 -0.349031 -0.183915 -0.183290 -0.310548 -0.302827 -0.578308 -0.682820 -0.695230 0.287558 0.274738 0.249662 0.284642 0.296368 0.271694 0.293413 0.290994 0.216767 0.250762 0.229631 0.248751 0.280797 0.256349 0.296493 0.280513 0.288228 0.247575 0.248484 0.282990 0.253768 0.280799 0.269381 0.277725 0.260334 0.293571 0.295566 0.210448 0.267274 0.297084 0.229571 0.260458 2.00000 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 N N C C C C C C C C C C C C C C C C -0.089837 -0.117087 0.160060 0.195850 0.089644 0.116041 0.173530 -0.011678 -0.008192 0.233868 0.219710 0.063661 0.065194 0.226210 0.247353 0.253322 0.090467 0.091883 2.00000 3.83014641e+00 -8.33371745e-01 -3.82797848e-01 2.07750853e+02 -6.97571453e+00 1.58250878e+02 6.52784006e+00 8.06152159e+00 1.57553765e+02 -8.4401 -0.8730 -0.0003 0.0006 0.0008 8.6043 21.6867 32.0838 52.1948 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4936 31.9400 51.9564 74.9180 77.3350 118.2362 126.2868 140.6545 148.2994 192.2298 202.5349 229.6839 246.9703 253.7656 272.7755 288.8751 302.9693 309.1280 317.0768 332.7009 356.0789 369.4657 388.5790 431.1324 441.1241 442.5794 475.7717 492.1517 504.0927 506.8993 518.0789 602.3119 681.5081 685.5535 726.4366 765.2697 772.8259 780.7014 781.2591 800.1974 811.5630 826.8478 882.4252 892.4491 900.3266 907.4303 925.3557 935.6681 950.8640 981.8247 982.4391 989.9682 1008.2296 1013.7958 1050.7456 1053.5103 1066.0199 1069.7100 1081.8644 1086.5363 1094.9420 1109.3819 1114.9643 1125.3264 1136.8021 1147.0802 1157.9526 1164.5641 1177.9616 1191.9858 1198.6845 1212.2455 1242.1608 1257.1988 1276.1628 1283.2429 1286.0744 1292.0007 1304.5706 1310.6583 1316.0538 1324.2806 1336.5959 1342.7637 1345.4989 1349.6487 1354.0293 1363.8682 1367.3665 1368.8166 1401.0639 1419.1350 1421.5747 1434.6536 1437.2317 1456.1353 1459.9025 1464.8104 1465.5600 1468.2785 1470.7825 1471.8215 1474.2861 1475.7018 1476.7888 1479.1294 1485.5503 1489.6032 1490.8646 1494.0298 1496.5238 1672.4134 2957.9673 2963.5859 2973.4527 2989.9837 3002.5744 3004.6068 3017.7082 3023.6213 3025.7783 3029.7050 3033.3920 3034.0795 3036.0232 3036.8220 3037.7352 3050.3805 3083.3507 3089.8804 3092.9924 3094.3036 3100.4944 3105.5351 3114.4558 3117.1601 3121.7372 3123.8621 3137.0533 3140.5393 3143.2171 3143.6455 3152.8719 3162.5988 3.3075 3.6113 3.0825 2.0818 2.8438 2.0232 2.1951 2.4658 2.0276 2.3936 2.5915 1.3246 1.7639 1.2367 1.3478 1.5257 2.1259 1.8766 2.1915 2.2203 2.4175 2.5999 2.1655 2.3746 2.8287 2.5756 2.8317 3.3058 4.0870 2.6896 2.6749 3.4569 1.2557 2.7334 3.8259 2.6631 1.9202 3.2895 1.3349 1.2670 2.6107 1.6139 2.6735 1.7480 2.4319 2.4877 2.3896 1.9286 1.9771 2.1243 1.2249 1.8902 2.1971 1.9632 2.3338 1.8196 1.9477 2.0131 2.6241 2.1585 2.1161 1.8990 1.9208 1.8667 1.5272 1.4772 1.2528 1.7248 1.2926 1.8583 1.7932 1.1404 1.5344 1.3587 1.2506 1.2579 1.1307 1.2677 1.2410 1.2633 1.2631 1.2353 1.3327 1.4023 1.3545 1.3787 1.4195 1.2992 1.2961 1.4331 1.2921 1.1763 1.2000 1.1483 1.1526 1.0725 1.0671 1.0924 1.0855 1.0609 1.0691 1.0557 1.0644 1.0534 1.0800 1.0767 1.0506 1.0463 1.0604 1.0655 1.0728 6.3590 1.0680 1.0697 1.0789 1.0828 1.0393 1.0387 1.0605 1.0387 1.0532 1.0437 1.0510 1.0944 1.0957 1.0610 1.0596 1.0582 1.1015 1.0973 1.1035 1.1041 1.1037 1.1076 1.1096 1.1023 1.1064 1.1043 1.0861 1.1057 1.1044 1.1045 1.1056 1.0998 0.0007 0.0022 0.0049 0.0069 0.0100 0.0167 0.0206 0.0287 0.0263 0.0521 0.0626 0.0412 0.0634 0.0469 0.0591 0.0750 0.1150 0.1057 0.1298 0.1448 0.1806 0.2091 0.1926 0.2601 0.3243 0.2972 0.3777 0.4718 0.6119 0.4072 0.4230 0.7389 0.3436 0.7569 1.1896 0.9189 0.6757 1.1813 0.4801 0.4780 1.0131 0.6501 1.2266 0.8203 1.1615 1.2069 1.2056 0.9948 1.0532 1.2065 0.6966 1.0914 1.3159 1.1888 1.5181 1.1899 1.3040 1.3572 1.8096 1.5014 1.4947 1.3770 1.4068 1.3928 1.1629 1.1452 0.9897 1.3782 1.0567 1.5557 1.5180 0.9874 1.3949 1.2653 1.2000 1.2204 1.1018 1.2468 1.2444 1.2786 1.2890 1.2764 1.4027 1.4897 1.4448 1.4797 1.5333 1.4239 1.4278 1.5821 1.4944 1.3958 1.4288 1.3925 1.4028 1.3398 1.3400 1.3810 1.3737 1.3475 1.3626 1.3474 1.3631 1.3515 1.3878 1.3879 1.3661 1.3678 1.3887 1.4012 1.4156 10.4792 5.5054 5.5353 5.6200 5.7032 5.5205 5.5246 5.6902 5.5950 5.6811 5.6443 5.6981 5.9358 5.9503 5.7649 5.7611 5.8015 6.1697 6.1725 6.2197 6.2287 6.2513 6.2937 6.3415 6.3108 6.3527 6.3493 6.2975 6.4255 6.4285 6.4309 6.4752 6.4809 0.4582 0.8570 0.2858 0.6640 0.2151 0.3781 0.0300 0.1517 0.1940 0.4052 0.0428 0.1067 0.1688 0.0726 0.2640 0.0431 0.6032 0.1604 1.7497 0.1256 0.0310 0.2547 0.0832 0.1346 1.0339 0.7948 1.4354 0.6513 0.5279 0.1425 1.2522 1.5837 52.6875 6.7586 7.4823 4.0633 33.1558 11.9974 17.6572 13.0091 21.5205 4.5019 17.7260 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