Gaussian 09 GINC-KIMIK2065 CBGUSER 000223997 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.20149999999984 0 1 AuxInfo=1/0/N:19,18,14,9,11,16,20,17,21,10,13,22,4,5,12,15,6,8,7,3,1,2/CRV:9.3,11.3,12.3,15.3,16.3,20.1,21.1,22.1/rA:46O1O1O1CCCCCCCCC3C3CC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s4;s7;s5;s1s6s10;s8;s9s13;s2s7;s11s15;s8;s7;s8;s17;s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23281.inp" -scrdir="/scratch/" chk=000223997.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223997 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 12 15 22 5 6 9 23 7 11 24 8 12 25 10 15 18 13 17 19 14 26 27 12 28 29 16 30 31 14 21 32 33 16 34 35 20 36 37 38 39 40 41 42 43 22 44 45 22 46 1.2101 1.2016 1.2133 1.5332 1.5551 1.5358 1.1174 1.5582 1.541 1.1221 1.5631 1.5335 1.1236 1.5261 1.5458 1.5342 1.5313 1.5535 1.5368 1.5299 1.107 1.1076 1.5233 1.107 1.1126 1.5424 1.1017 1.1033 1.5045 1.3423 1.1126 1.1105 1.5247 1.1056 1.1045 1.5253 1.1072 1.1134 1.0956 1.0993 1.0971 1.0938 1.101 1.0959 1.5138 1.1097 1.1101 1.4785 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 4 4 4 7 7 11 4 4 4 8 8 12 5 5 5 10 10 15 6 6 6 13 13 17 4 4 4 14 14 26 7 7 7 12 12 28 5 5 5 16 16 30 1 1 6 8 8 14 9 9 9 13 13 32 2 2 7 11 11 11 15 15 34 8 8 8 20 20 36 7 7 7 38 38 39 8 8 8 41 41 42 17 17 17 22 22 44 13 13 22 3 3 20 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 6 9 23 9 23 23 7 11 24 11 24 24 8 12 25 12 25 25 10 15 18 15 18 18 13 17 19 17 19 19 14 26 27 26 27 27 12 28 29 28 29 29 16 30 31 30 31 31 6 10 10 14 21 21 13 32 33 32 33 33 7 16 16 15 34 35 34 35 35 20 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 22 44 45 44 45 45 22 46 46 20 21 21 108.2553 111.4927 109.884 109.4695 109.0313 108.6751 110.2411 119.5664 107.5483 104.1432 108.1377 106.7118 111.5217 111.7975 107.4934 113.2583 106.7736 105.5116 107.8727 101.1238 114.8332 116.8324 110.3051 105.8379 110.0163 107.8161 111.1957 109.8854 107.6587 110.2748 110.4812 110.1805 110.6644 109.7298 109.9207 105.7598 109.2681 111.8955 110.9991 110.3859 109.8235 104.3875 104.0277 111.8555 111.6587 111.6618 111.2847 106.471 123.2802 119.5882 117.0988 117.5265 122.5721 119.7896 112.6478 110.2553 109.3963 108.2768 110.9735 105.0114 126.7224 125.6138 107.6635 106.6873 111.994 112.3465 110.1062 110.4446 105.3156 113.2504 109.8532 109.1831 109.163 109.3796 105.7366 112.3401 110.8415 111.9233 107.5797 107.2738 106.5899 112.249 110.6269 111.4267 107.6455 107.7033 106.9534 111.5161 110.5186 111.0034 109.9124 108.7472 104.9272 123.9917 122.2745 113.7328 121.718 122.1776 116.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 6 6 6 9 9 9 23 23 23 5 5 5 9 9 9 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 11 11 11 24 24 24 4 4 4 7 7 7 24 24 24 4 4 4 12 12 12 25 25 25 4 4 8 8 25 25 5 5 5 15 15 15 18 18 18 5 5 10 10 18 18 5 5 5 10 10 10 15 15 15 6 6 17 17 19 19 6 6 6 13 13 13 19 19 19 6 6 6 13 13 13 17 17 17 4 4 4 26 26 26 27 27 27 7 7 28 28 29 29 5 5 5 30 30 30 31 31 31 8 8 8 21 21 21 8 8 14 14 2 2 2 7 7 7 8 8 8 36 36 36 37 37 37 17 17 44 44 45 45 13 13 46 46 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 21 21 21 21 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 7 11 24 7 11 24 7 11 24 8 12 25 8 12 25 8 12 25 14 26 27 14 26 27 14 26 27 10 15 18 10 15 18 10 15 18 16 30 31 16 30 31 16 30 31 13 17 19 13 17 19 13 17 19 1 10 1 10 1 10 12 28 29 12 28 29 12 28 29 2 16 2 16 2 16 38 39 40 38 39 40 38 39 40 14 21 14 21 14 21 20 36 37 20 36 37 20 36 37 41 42 43 41 42 43 41 42 43 13 32 33 13 32 33 13 32 33 1 6 1 6 1 6 15 34 35 15 34 35 15 34 35 9 32 33 9 32 33 22 46 22 46 11 34 35 11 34 35 22 44 45 22 44 45 22 44 45 3 21 3 21 3 21 3 20 3 20 62.2341 -177.1948 -55.4497 -177.2962 -56.7252 65.0199 -56.7414 63.8297 -174.4252 -178.3115 -50.3694 64.9736 59.9659 -172.092 -56.749 -58.798 69.1442 -175.5128 -179.7815 58.8047 -57.8036 -60.0271 178.5591 61.9508 58.9573 -62.4565 -179.0648 -67.2729 169.5823 56.1621 163.2873 40.1426 -73.2777 50.0465 -73.0983 173.4815 -159.8155 79.5109 -39.6965 -36.2319 -156.9056 83.8871 78.026 -42.6476 -161.855 -50.94 -170.7626 68.2391 -178.0938 62.0836 -58.9147 66.2116 -53.611 -174.6093 -135.449 46.6468 -8.4401 173.6557 108.0012 -69.903 57.9402 -64.6206 179.2043 170.9128 48.352 -67.8231 -68.2045 169.2347 53.0596 150.885 -29.3053 34.1426 -146.0477 -89.0695 90.7403 52.384 172.7717 -68.3767 174.5118 -65.1006 53.751 -58.2414 62.1463 -179.0021 45.3452 -138.5114 163.9031 -19.9536 -75.9734 100.1699 167.1031 44.7607 -70.7655 47.1977 -75.1447 169.3291 -71.3249 166.3327 50.8065 -55.1435 65.1169 -176.0398 65.4356 -174.304 -55.4606 -174.6874 -54.4271 64.4163 53.0929 -67.9835 177.0161 174.7733 53.6969 -61.3035 -69.3217 169.6019 54.6015 131.6575 -50.3573 -104.8832 73.102 9.6828 -172.332 17.6444 -102.8945 138.809 138.448 17.9091 -100.3874 -102.7269 136.7342 18.4377 -47.1068 75.0922 -170.1534 136.638 -101.1631 13.5914 -0.2698 -179.8917 175.7892 -3.8327 -172.5258 -50.7843 65.1061 7.6618 129.4033 -114.7063 -54.883 -177.4603 66.544 67.8427 -54.7346 -170.7302 -176.9047 60.518 -55.4777 -148.0691 33.4404 -25.1447 156.3648 89.2024 -89.2881 175.087 -6.43 -5.2621 173.2208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14710 LenP2D= 47674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00281 0.00315 0.00464 0.00524 0.00555 0.00610 0.00664 0.00722 0.01097 0.01148 0.01314 0.01536 0.01897 0.01996 0.02187 0.02689 0.02757 0.03013 0.03281 0.03390 0.03584 0.04020 0.04115 0.04236 0.04262 0.04447 0.04691 0.04748 0.04913 0.04923 0.04991 0.05122 0.05272 0.05322 0.05350 0.05410 0.05486 0.05595 0.05634 0.05686 0.05853 0.05899 0.05993 0.06092 0.06340 0.06687 0.07418 0.07463 0.07608 0.08029 0.08113 0.08473 0.08560 0.08653 0.08775 0.09294 0.09399 0.09415 0.10591 0.11440 0.11666 0.12724 0.13066 0.14459 0.14782 0.15502 0.15920 0.15980 0.16001 0.16006 0.16016 0.16045 0.16117 0.16787 0.18826 0.18995 0.19864 0.20061 0.21680 0.22257 0.22923 0.24628 0.24966 0.25140 0.26070 0.26281 0.26817 0.26990 0.27559 0.27749 0.27965 0.28611 0.28718 0.28752 0.28891 0.29018 0.29184 0.29433 0.30069 0.30813 0.31202 0.31280 0.31433 0.31949 0.32118 0.32295 0.32331 0.32522 0.32612 0.32641 0.32844 0.32888 0.32899 0.32927 0.32956 0.33183 0.33359 0.33449 0.33507 0.33774 0.33793 0.34014 0.34142 0.34247 0.34382 0.34624 0.37021 0.54598 0.79622 0.98994 1.02475 RFO step: Lambda=-1.87778253D-07. 1 2 0.00103983 0.00000063 0.00000043 0.00000008 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 2.38077 2.36642 2.39907 2.91210 2.98007 2.91633 2.09613 2.93998 2.93474 2.10889 2.98185 2.93484 2.11082 2.92026 2.91535 2.95059 2.91426 2.95225 2.95598 2.92175 2.09124 2.09678 2.90247 2.09506 2.08371 2.94152 2.08448 2.09022 2.86848 2.59237 2.09994 2.08806 2.92092 2.09234 2.08763 2.91340 2.09727 2.08255 2.08663 2.08674 2.08703 2.08795 2.08139 2.08686 2.88318 2.08686 2.09657 2.79404 2.07548 1.90091 1.95013 1.90777 1.91159 1.90351 1.88946 1.96729 2.09778 1.85935 1.81619 1.85270 1.85472 1.99523 1.94396 1.82118 2.00624 1.85651 1.81873 1.90399 1.76970 1.98791 2.03541 1.91704 1.84869 1.89647 1.89269 1.94922 1.91417 1.88236 1.92860 1.94433 1.91847 1.90686 1.90932 1.91346 1.86990 1.88734 1.91160 1.96123 1.91578 1.89949 1.88824 1.79372 1.96521 1.93687 1.95571 1.93979 1.87362 2.15712 2.09587 2.03014 2.05046 2.13610 2.09519 1.96585 1.88758 1.93080 1.89759 1.91918 1.85916 2.20388 2.19301 1.88630 1.84759 1.95014 1.99846 1.88259 1.92626 1.85675 1.98510 1.89204 1.90223 1.89000 1.92036 1.87050 1.96000 1.90778 1.94504 1.88458 1.88554 1.87815 1.95436 1.91984 1.92626 1.89397 1.87134 1.89647 1.95195 1.94411 1.92910 1.89871 1.88034 1.85597 2.16817 2.10014 2.01375 2.13656 2.11979 2.02599 1.00502 -3.12702 -1.02011 3.11909 -1.01295 1.09396 -1.07312 1.07803 -3.09825 3.11781 -0.85494 1.09718 0.98033 -2.99242 -1.04030 -1.08458 1.22586 -3.10521 -3.08710 1.07676 -0.97042 -0.97924 -3.09856 1.13744 1.09438 -1.02494 -3.07212 -1.10903 3.01685 1.03953 2.87330 0.71599 -1.26133 0.92007 -1.23724 3.06863 -2.92070 1.25490 -0.84586 -0.69847 -2.80606 1.37637 1.25329 -0.85429 -2.95505 -0.86552 -2.94520 1.20873 3.13734 1.05766 -1.07159 1.13447 -0.94521 -3.07447 -2.25315 0.87805 0.05172 -3.10027 2.07636 -1.07562 1.01317 -1.07401 3.11004 3.00353 0.91634 -1.18279 -1.17711 3.01889 0.91976 2.67804 -0.46339 0.61315 -2.52828 -1.52540 1.61636 0.95397 3.04512 -1.16433 3.09541 -1.09663 0.97711 -0.97563 1.11551 -3.09393 0.81506 -2.38413 2.88123 -0.31796 -1.30076 1.78324 2.88405 0.78083 -1.24955 0.81555 -1.28768 2.96513 -1.25732 2.92264 0.89225 -0.99137 1.11613 -3.07463 1.09125 -3.08444 -0.99202 -3.09982 -0.99232 1.10010 0.93154 -1.16597 3.08729 3.05618 0.95866 -1.07126 -1.18128 3.00439 0.97446 2.18397 -0.94762 -2.01467 1.13692 0.04883 -3.08277 0.39976 -1.64516 2.52573 2.51385 0.46893 -1.64337 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-0.00002 0.00006 -0.00041 0.00002 0.00028 -0.00020 -0.00005 0.00003 -0.00006 0.00013 0.00014 0.00000 0.00000 0.00000 -0.00006 -0.00004 0.00007 0.00002 0.00001 0.00013 -0.00015 -0.00013 0.00013 -0.00008 0.00012 -0.00004 -0.00018 -0.00013 0.00035 -0.00023 0.00011 0.00006 0.00003 -0.00014 -0.00001 -0.00004 0.00002 0.00014 0.00005 0.00004 0.00007 -0.00004 -0.00010 -0.00003 -0.00008 0.00007 0.00008 0.00004 -0.00019 0.00008 -0.00003 0.00000 -0.00002 0.00012 -0.00022 0.00015 0.00009 -0.00010 0.00002 0.00015 -0.00004 -0.00010 -0.00073 -0.00094 -0.00104 -0.00067 -0.00088 -0.00098 -0.00066 -0.00087 -0.00097 0.00040 0.00089 0.00051 0.00032 0.00081 0.00043 0.00038 0.00087 0.00049 0.00017 0.00004 0.00016 0.00029 0.00016 0.00028 0.00017 0.00004 0.00016 0.00021 0.00013 0.00053 0.00044 0.00037 0.00077 0.00045 0.00038 0.00077 -0.00124 -0.00102 -0.00119 -0.00121 -0.00099 -0.00116 -0.00115 -0.00092 -0.00109 -0.00076 -0.00071 -0.00115 -0.00140 -0.00135 -0.00179 -0.00081 -0.00077 -0.00120 0.00004 -0.00074 0.00041 -0.00037 0.00008 -0.00071 -0.00005 0.00042 0.00004 0.00005 0.00053 0.00015 -0.00038 0.00010 -0.00028 0.00057 0.00059 0.00032 0.00034 0.00052 0.00054 -0.00114 -0.00113 -0.00110 -0.00073 -0.00072 -0.00068 -0.00094 -0.00093 -0.00089 0.00057 -0.00007 0.00048 -0.00016 0.00073 0.00009 -0.00030 -0.00017 -0.00025 -0.00009 0.00004 -0.00004 0.00001 0.00014 0.00005 0.00000 0.00005 0.00024 -0.00036 -0.00031 -0.00012 -0.00027 -0.00022 -0.00003 -0.00050 -0.00032 -0.00056 -0.00043 -0.00025 -0.00049 -0.00044 -0.00026 -0.00050 -0.00028 0.00047 -0.00051 0.00025 -0.00040 0.00036 0.00149 0.00194 0.00171 0.00128 0.00173 0.00150 0.00151 0.00196 0.00173 0.00002 -0.00006 -0.00006 0.00065 0.00057 0.00057 0.00060 0.00038 -0.00006 -0.00028 -0.00132 -0.00169 -0.00169 -0.00134 -0.00171 -0.00171 -0.00004 -0.00017 -0.00035 -0.00023 -0.00036 -0.00054 -0.00007 -0.00020 -0.00038 0.00082 0.00041 0.00089 0.00048 0.00101 0.00060 -0.00113 -0.00072 -0.00093 -0.00052 2.38092 2.36660 2.39912 2.91214 2.97994 2.91631 2.09618 2.93967 2.93464 2.10890 2.98184 2.93510 2.11087 2.92011 2.91558 2.95071 2.91413 2.95227 2.95599 2.92167 2.09124 2.09679 2.90250 2.09507 2.08363 2.94142 2.08446 2.09020 2.86864 2.59240 2.09994 2.08804 2.92094 2.09241 2.08758 2.91338 2.09727 2.08256 2.08667 2.08675 2.08707 2.08801 2.08134 2.08689 2.88320 2.08684 2.09657 2.79409 2.07550 1.90100 1.95016 1.90775 1.91157 1.90341 1.88947 1.96755 2.09757 1.85937 1.81600 1.85283 1.85474 1.99512 1.94438 1.82122 2.00637 1.85644 1.81823 1.90422 1.76966 1.98801 2.03540 1.91711 1.84833 1.89626 1.89269 1.94931 1.91423 1.88210 1.92890 1.94449 1.91841 1.90674 1.90938 1.91344 1.86988 1.88740 1.91158 1.96129 1.91537 1.89951 1.88852 1.79351 1.96516 1.93690 1.95565 1.93992 1.87376 2.15712 2.09587 2.03014 2.05040 2.13606 2.09526 1.96587 1.88759 1.93093 1.89743 1.91905 1.85929 2.20380 2.19313 1.88626 1.84740 1.95001 1.99881 1.88236 1.92637 1.85681 1.98513 1.89190 1.90222 1.88996 1.92038 1.87064 1.96005 1.90782 1.94511 1.88454 1.88544 1.87813 1.95428 1.91991 1.92634 1.89401 1.87115 1.89655 1.95193 1.94411 1.92908 1.89882 1.88013 1.85612 2.16826 2.10004 2.01377 2.13671 2.11976 2.02590 1.00429 -3.12796 -1.02115 3.11841 -1.01383 1.09298 -1.07378 1.07716 -3.09922 3.11821 -0.85406 1.09769 0.98065 -2.99161 -1.03986 -1.08420 1.22672 -3.10471 -3.08693 1.07680 -0.97026 -0.97895 -3.09841 1.13772 1.09455 -1.02491 -3.07196 -1.10883 3.01698 1.04007 2.87373 0.71636 -1.26056 0.92052 -1.23686 3.06941 -2.92195 1.25387 -0.84706 -0.69969 -2.80705 1.37521 1.25215 -0.85522 -2.95615 -0.86628 -2.94592 1.20758 3.13595 1.05631 -1.07338 1.13366 -0.94598 -3.07567 -2.25311 0.87731 0.05213 -3.10064 2.07644 -1.07633 1.01312 -1.07359 3.11009 3.00358 0.91687 -1.18264 -1.17748 3.01899 0.91948 2.67860 -0.46280 0.61347 -2.52794 -1.52488 1.61690 0.95283 3.04398 -1.16542 3.09468 -1.09735 0.97643 -0.97657 1.11458 -3.09482 0.81563 -2.38420 2.88171 -0.31812 -1.30003 1.78333 2.88375 0.78066 -1.24981 0.81546 -1.28763 2.96508 -1.25732 2.92278 0.89231 -0.99137 1.11618 -3.07439 1.09089 -3.08475 -0.99214 -3.10009 -0.99255 1.10007 0.93105 -1.16629 3.08674 3.05575 0.95841 -1.07175 -1.18172 3.00412 0.97397 2.18369 -0.94715 -2.01518 1.13717 0.04843 -3.08241 0.40125 -1.64322 2.52744 2.51513 0.47066 -1.64187 -1.67153 2.56719 0.45466 -0.87238 1.21928 -3.03465 2.32602 -1.86551 0.16375 -0.06144 3.13344 3.02046 -0.06784 -3.10075 -1.01130 1.01039 0.04066 2.13011 -2.13139 -0.94961 -3.07866 1.14506 1.15458 -0.97447 -3.03394 -3.08928 1.06485 -0.99461 -2.63624 0.54826 -0.48140 2.70310 1.52383 -1.57485 3.12939 -0.05466 -0.06311 3.03603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000016 0.006557 0.001040 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.577896e-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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 12 15 22 5 6 9 23 7 11 24 8 12 25 10 15 18 13 17 19 14 26 27 12 28 29 16 30 31 14 21 32 33 16 34 35 20 36 37 38 39 40 41 42 43 22 44 45 22 46 1.2599 1.2523 1.2695 1.541 1.577 1.5433 1.1092 1.5558 1.553 1.116 1.5779 1.553 1.117 1.5453 1.5427 1.5614 1.5422 1.5623 1.5642 1.5461 1.1066 1.1096 1.5359 1.1087 1.1027 1.5566 1.1031 1.1061 1.5179 1.3718 1.1112 1.105 1.5457 1.1072 1.1047 1.5417 1.1098 1.102 1.1042 1.1043 1.1044 1.1049 1.1014 1.1043 1.5257 1.1043 1.1095 1.4785 1.0983 -DE/DX = 0.0001|-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 = -0.0001|-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 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 5 5 5 6 6 9 4 4 4 7 7 11 4 4 4 8 8 12 5 5 5 10 10 15 6 6 6 13 13 17 4 4 4 14 14 26 7 7 7 12 12 28 5 5 5 16 16 30 1 1 6 8 8 14 9 9 9 13 13 32 2 2 7 11 11 11 15 15 34 8 8 8 20 20 36 7 7 7 38 38 39 8 8 8 41 41 42 17 17 17 22 22 44 13 13 22 3 3 20 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 6 9 23 9 23 23 7 11 24 11 24 24 8 12 25 12 25 25 10 15 18 15 18 18 13 17 19 17 19 19 14 26 27 26 27 27 12 28 29 28 29 29 16 30 31 30 31 31 6 10 10 14 21 21 13 32 33 32 33 33 7 16 16 15 34 35 34 35 35 20 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 22 44 45 44 45 45 22 46 46 20 21 21 108.9139 111.7342 109.3069 109.5259 109.0629 108.2583 112.7175 120.194 106.5327 104.0599 106.152 106.2677 114.3183 111.3807 104.3461 114.9493 106.3701 104.2057 109.0907 101.3965 113.899 116.6207 109.8382 105.9221 108.6596 108.4433 111.682 109.674 107.8513 110.5005 111.4021 109.9199 109.2548 109.3962 109.6334 107.1371 108.1366 109.5265 112.3704 109.7662 108.8328 108.1881 102.7723 112.5982 110.9746 112.0541 111.1417 107.3505 123.594 120.0847 116.3186 117.4826 122.3895 120.0457 112.6351 108.1503 110.6269 108.7237 109.9609 106.5218 126.2727 125.65 108.0772 105.8589 111.7348 114.5035 107.8644 110.3666 106.3839 113.7378 108.4056 108.9898 108.2888 110.0284 107.1718 112.2999 109.3079 111.4424 107.9784 108.0335 107.6103 111.9766 109.9988 110.3665 108.5164 107.2196 108.6597 111.8387 111.3892 110.5292 108.7879 107.7358 106.3393 124.2269 120.329 115.3793 122.4161 121.4552 116.0809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 6 6 6 9 9 9 23 23 23 5 5 5 9 9 9 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 11 11 11 24 24 24 4 4 4 7 7 7 24 24 24 4 4 4 12 12 12 25 25 25 4 4 8 8 25 25 5 5 5 15 15 15 18 18 18 5 5 10 10 18 18 5 5 5 10 10 10 15 15 15 6 6 17 17 19 19 6 6 6 13 13 13 19 19 19 6 6 6 13 13 13 17 17 17 4 4 4 26 26 26 27 27 27 7 7 28 28 29 29 5 5 5 30 30 30 31 31 31 8 8 8 21 21 21 8 8 14 14 2 2 2 7 7 7 8 8 8 36 36 36 37 37 37 17 17 44 44 45 45 13 13 46 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 21 21 21 21 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 7 11 24 7 11 24 7 11 24 8 12 25 8 12 25 8 12 25 14 26 27 14 26 27 14 26 27 10 15 18 10 15 18 10 15 18 16 30 31 16 30 31 16 30 31 13 17 19 13 17 19 13 17 19 1 10 1 10 1 10 12 28 29 12 28 29 12 28 29 2 16 2 16 2 16 38 39 40 38 39 40 38 39 40 14 21 14 21 14 21 20 36 37 20 36 37 20 36 37 41 42 43 41 42 43 41 42 43 13 32 33 13 32 33 13 32 33 1 6 1 6 1 6 15 34 35 15 34 35 15 34 35 9 32 33 9 32 33 22 46 22 46 11 34 35 11 34 35 22 44 45 22 44 45 22 44 45 3 21 3 21 3 21 3 20 3 57.5834 -179.1648 -58.4481 178.7106 -58.0375 62.6792 -61.4855 61.7664 -177.5169 178.6372 -48.9847 62.8637 56.1688 -171.453 -59.6046 -62.1417 70.2365 -177.9152 -176.878 61.6939 -55.6008 -56.1065 -177.5346 65.1706 62.7032 -58.7249 -176.0197 -63.5428 172.8526 59.5609 164.6277 41.023 -72.2686 52.7161 -70.8886 175.8197 -167.344 71.9002 -48.4644 -40.0195 -160.7752 78.8602 71.8084 -48.9474 -169.312 -49.5906 -168.7477 69.2551 179.7566 60.5995 -61.3977 65.0004 -54.1567 -176.1539 -129.0962 50.3086 2.9631 -177.6321 118.9665 -61.6287 58.0505 -61.5364 178.1923 172.0896 52.5027 -67.7686 -67.4432 172.9698 52.6985 153.4403 -26.5503 35.1307 -144.8598 -87.3987 92.6107 54.6586 174.4723 -66.711 177.3539 -62.8324 55.9843 -55.8997 63.914 -177.2693 46.6993 -136.6005 165.0821 -18.2178 -74.5278 102.1724 165.2441 44.7383 -71.5941 46.7274 -73.7785 169.8892 -72.0394 167.4548 51.1224 -56.8012 63.9497 -176.1634 62.5239 -176.7253 -56.8384 -177.6068 -56.8559 63.031 53.3736 -66.8052 176.8888 175.1061 54.9273 -61.3787 -67.6826 172.1386 55.8326 125.1322 -54.2949 -115.4321 65.1409 2.7975 -176.6295 22.9046 -94.2608 144.7136 144.033 26.8676 -94.1579 -95.8582 146.9764 25.9509 -49.985 69.8629 -173.8695 133.2339 -106.9182 9.3494 -3.5546 179.5111 173.0634 -3.8709 -177.5842 -57.8467 57.9878 2.4064 122.1439 -122.0216 -54.4061 -176.3843 65.6273 66.1655 -55.8128 -173.8012 -176.9986 61.0232 -56.9652 -151.0925 31.3894 -27.6333 154.8486 87.2512 -90.2669 179.3659 -3.0901 -3.5628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20149999999984 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2.144503 1.115977 2.704733 2.152165 4.178983 2.774340 2.647607 2.151323 3.147000 4.506795 4.174635 2.662355 2.705495 5.038303 3.533125 5.138841 6.405315 5.620415 6.526993 3.070883 0.000000 3.121911 5.369594 5.439432 2.146502 2.719386 1.116996 3.349210 2.175097 2.703456 2.818126 4.185988 2.123927 2.766510 3.269447 4.528380 4.984169 2.680027 4.368852 3.531882 4.039925 3.711843 4.307349 3.073854 2.409506 0.000000 5.778777 6.277410 6.949668 2.184038 2.814948 3.517255 4.266345 4.070533 1.106637 5.083216 2.873488 4.754684 3.493672 2.179812 5.040363 4.401944 5.468912 4.730076 4.619321 6.338771 4.569409 5.939514 2.489409 3.181009 3.724421 0.000000 5.280837 6.145377 5.955076 2.177645 2.757085 2.816743 4.210034 3.452322 1.109566 4.556707 3.435553 4.188467 2.865079 2.185056 5.031826 4.684831 4.501951 5.131830 4.555978 5.417732 3.760861 4.990424 3.082366 2.515086 2.504432 1.783087 0.000000 3.117296 3.159832 7.902993 3.452383 2.769173 2.926124 2.182306 4.366303 4.604999 1.108658 4.046124 2.177130 5.339460 5.621785 2.834928 3.947489 4.628870 3.503859 5.239104 6.153401 6.356083 6.781503 4.138738 2.418035 2.672748 5.284842 4.438195 0.000000 2.524368 3.049280 8.690676 4.055113 3.509678 3.547694 2.213805 4.799771 5.503792 1.102651 4.644049 2.160624 6.062299 6.376760 2.988896 4.421526 5.092096 2.757924 5.169803 6.607419 7.176191 7.501119 4.303088 3.688154 3.808437 6.107842 5.655040 1.791122 0.000000 6.301151 4.534253 8.978962 3.088892 2.223752 4.457646 3.429603 5.656647 3.052648 4.651258 1.103057 5.112208 5.551456 4.542375 3.382848 2.220156 6.882700 4.171757 6.279433 8.076186 6.695136 7.919907 3.516559 2.448157 4.464506 2.524301 3.104057 4.700506 5.560960 0.000000 5.722111 4.224848 9.312464 2.904540 2.205678 4.356866 2.855935 5.499024 3.438627 4.318013 1.106096 4.716124 5.683007 4.717518 3.040168 2.210967 6.850714 2.911174 5.692006 8.083050 6.985956 8.147994 2.765175 3.082765 4.774966 2.938359 3.975151 4.773018 5.043673 1.779855 0.000000 5.321472 7.728302 5.432477 2.830821 4.256450 3.416117 5.319242 2.945682 2.166972 5.711766 4.845564 4.736093 2.149861 1.111238 6.547245 6.333842 4.389045 5.379704 2.972287 4.831103 3.131519 4.421016 2.619438 4.754796 3.996239 2.458572 3.086123 6.132393 6.613398 4.844283 4.649107 0.000000 6.238848 8.308601 4.848998 3.513389 4.737973 3.964179 6.064266 3.545628 2.194332 6.362616 5.291324 5.494063 2.161065 1.104955 7.132574 6.764234 4.675367 6.515799 4.192358 4.941709 2.592619 4.070504 3.812373 4.857842 4.064301 2.535378 2.505078 6.486776 7.382899 4.962197 5.382597 1.775989 0.000000 6.596289 2.800695 10.431962 4.475506 2.986470 5.400245 3.239563 6.900867 4.987365 4.336481 2.219308 5.443846 7.189897 6.525537 2.159879 1.107217 7.831449 4.255610 7.602796 9.230916 8.339748 9.342644 4.981774 2.845075 5.239315 4.790747 4.812986 4.157046 4.950416 2.427992 3.081747 6.906060 7.074965 0.000000 6.733967 2.840143 11.150457 4.728648 3.369064 5.841649 3.261420 7.269868 5.440006 4.676655 2.251616 5.728483 7.665638 6.886993 2.190458 1.104725 8.371611 3.598646 7.619050 9.774373 8.941747 9.983772 4.839159 3.786130 6.011301 5.074008 5.616663 4.899334 5.103653 2.846836 2.456790 6.988667 7.536300 1.770986 0.000000 3.395437 7.271202 3.827143 4.085835 4.954257 2.631991 5.322874 2.183408 4.407996 4.356277 6.440838 3.201991 2.877028 4.183287 6.596436 7.231631 1.109826 6.093679 3.510252 2.163891 3.084789 2.819477 4.718765 4.679861 2.289223 5.513979 4.242361 4.221152 5.019058 6.705943 6.924871 4.862163 4.822454 7.483917 8.243787 0.000000 2.348818 7.316781 4.564368 4.370693 5.313918 2.863257 5.292131 2.185319 5.091515 4.234297 6.821732 2.824139 3.482516 4.773589 6.716233 7.562110 1.102038 5.654283 2.722209 2.180623 3.910706 3.491422 4.634246 5.358811 3.150516 6.132615 5.271886 4.483065 4.609534 7.318420 7.098987 5.091560 5.618978 8.028142 8.459353 1.779998 0.000000 4.643628 3.561299 9.720164 3.439434 2.863794 4.352395 2.228362 5.481582 4.662550 3.521039 2.777066 3.996204 6.212520 5.673898 2.706004 2.996120 6.663863 1.104195 5.299407 7.997293 7.582494 8.466358 2.942956 3.884432 5.052505 4.573959 5.316749 4.374827 3.805614 3.827085 2.267497 5.436024 6.603356 4.090610 3.062271 6.911509 6.556581 0.000000 3.827079 3.059978 9.890743 4.146808 3.549265 4.452437 2.190317 5.611271 5.619820 2.796927 3.996101 3.485130 6.696235 6.544141 2.729195 3.796629 6.453475 1.104256 5.436398 7.872337 8.010912 8.626771 3.822065 4.331887 5.115526 5.826971 6.140089 3.769137 2.562325 5.095418 3.849596 6.410114 7.571921 4.746396 3.989873 6.677460 6.073454 1.786430 0.000000 3.031490 4.251567 8.420761 2.872709 2.942759 3.226118 2.217752 4.128473 4.321910 2.774124 3.670957 2.658444 5.146924 4.992153 3.465319 4.172915 5.187613 1.104411 3.777338 6.491527 6.475538 7.151683 2.279628 3.896253 4.138336 4.611185 5.035935 3.823632 3.028351 4.654498 3.381692 4.744605 6.053429 5.146451 4.576413 5.590325 4.949791 1.787180 1.782423 0.000000 3.592982 7.140202 5.774721 2.921234 4.303545 2.848114 4.668609 2.227379 3.478295 4.735113 5.253921 3.496873 2.796700 2.947698 6.141943 6.448665 3.544303 4.317702 1.104898 4.212192 3.904968 4.585571 2.288724 5.000404 3.870610 4.034803 4.389350 5.459207 5.342438 5.728712 4.971218 2.391910 3.942082 7.225996 7.061069 4.370110 3.749378 4.672961 5.114046 3.347560 0.000000 2.353868 7.066370 5.716716 3.697245 4.844103 2.873736 4.760039 2.199646 4.608275 4.289871 6.084418 2.857739 3.476417 4.220823 6.297112 6.994982 2.783312 4.461207 1.101424 3.580590 4.378100 4.524955 3.329128 5.391562 3.842882 5.380206 5.281749 5.032872 4.635307 6.715903 5.971461 3.983459 5.236046 7.743564 7.672480 3.731866 2.479049 5.157902 4.960752 3.453339 1.790779 0.000000 3.947521 8.435531 4.517015 4.211507 5.651269 3.558056 5.995727 2.206521 4.535832 5.670652 6.787761 4.193396 2.725212 3.572864 7.522107 7.954793 2.840342 5.812464 1.104320 2.911284 3.269398 3.437877 3.890217 6.122410 4.361740 5.286870 5.224802 6.254306 6.208665 7.184485 6.642308 3.247411 4.361471 8.636609 8.664410 3.882855 3.077491 6.325674 6.490254 4.817753 1.778410 1.791920 0.000000 4.894863 9.593342 2.611471 6.100718 7.223938 4.726132 7.547097 3.558050 6.249656 6.558431 8.672742 5.202955 3.948450 5.465887 8.927959 9.582213 2.199592 8.027993 4.201280 1.104320 3.431922 2.152350 6.462126 7.088826 4.680299 7.311292 6.243944 6.575356 7.042327 8.925495 8.996048 5.917558 5.915632 9.912845 10.547444 2.491309 2.547339 8.837419 8.554722 7.298556 5.244743 4.395324 3.905672 0.000000 4.558068 9.482052 2.937646 5.542699 6.871433 4.384297 7.207250 2.906928 5.722198 6.456463 8.219826 4.947642 3.315017 4.721116 8.699580 9.274831 2.192582 7.380946 2.939236 1.109459 3.035138 2.142430 5.618915 7.003563 4.729656 6.682480 6.023371 6.744905 6.950952 8.529501 8.330740 4.862260 5.267208 9.772884 10.138537 3.092073 2.511268 8.083620 7.962562 6.495109 3.936749 3.243732 2.331057 1.771942 0.000000 6.462723 9.609519 2.614132 4.909505 6.224461 4.577242 7.337321 3.555246 3.972387 7.156885 7.147158 6.009539 2.147041 2.712302 8.557472 8.489484 3.936466 7.875705 4.364520 3.525876 1.098295 2.187318 5.302987 6.144375 4.492971 4.681659 3.966417 7.165307 8.091158 6.926300 7.365137 3.349442 2.328671 8.738734 9.381591 4.065325 5.005637 8.221418 8.817583 7.267119 4.650808 5.361852 4.122883 4.308334 3.957962 0.000000 0.6572358 0.1683497 0.1486440 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= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14649 LenP2D= 47356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.01D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 261 261 261 261 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -962.314514057407 -962.484973041352 -0.170458983946 -962.653213033599 -0.168239992247 -961.565352059707 1.087860973892 -962.691735364358 -1.126383304651 -962.803076256407 -0.111340892049 -962.803966688820 -0.000890432413 -962.804075358190 -0.000108669370 -962.804104013594 -0.000028655404 -962.804056521348 0.000047492246 -962.804062796869 -0.000006275521 -962.804059515621 0.000003281248 -962.804063448156 -0.000003932535 -962.804063545758 -0.000000097602 -962.804063548455 -0.000000002696 -962.804063548745 -0.000000000290 -962.804063548854 -0.000000000109 -962.804063548794 0.000000000060 -962.804063549 18 9.590685499945e+02 -6.091378103842e+03 2.244936694757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49704502e+00 -1.53202017e+00 -7.01909615e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028793971 0.065037141 -0.025418113 -0.052542050 0.053795691 0.025765969 0.076961570 -0.015419190 0.025105307 -0.004375352 -0.006479570 0.006317338 -0.001913352 0.003369315 -0.004618068 0.006100847 -0.007233851 -0.002949376 -0.001286954 -0.007612277 0.015546009 0.003489899 0.005279952 0.010552383 -0.004957866 -0.003934221 -0.003903321 -0.013884702 0.013205757 0.002888155 0.002460638 -0.007960463 -0.001348530 -0.029255387 -0.046067970 0.025695276 -0.018979251 -0.000793103 -0.003633267 0.003934555 -0.012746026 -0.003751387 0.049016474 -0.041484007 -0.021947448 -0.005804815 -0.013295974 -0.000649763 -0.003347136 0.013397720 -0.002117886 0.000928611 0.000580880 -0.007809384 -0.001180786 0.009543985 -0.008250035 0.002564574 0.010817767 0.000347339 0.023400613 0.001136630 0.008217172 -0.061648450 0.013583928 -0.021489285 -0.000460560 -0.002669295 0.006306908 -0.001123619 0.002677854 -0.004848319 -0.003015879 -0.000775443 -0.004828755 -0.000130659 0.000289349 -0.001387375 0.000165328 0.002578642 0.001548508 0.001324930 -0.005239514 0.001488339 0.005584309 -0.002574868 -0.001439467 0.000317168 -0.001436921 0.000251374 0.000714233 0.000786918 -0.002184007 -0.003519378 0.000638922 0.000655649 0.001535308 0.003788041 -0.000322960 -0.000122747 0.002410084 0.001375406 -0.001948041 0.001593944 -0.000326425 0.000226143 -0.003087213 0.001326441 0.002374809 -0.007721424 0.000917519 -0.002633748 -0.004789883 -0.003086625 -0.002620342 0.002867527 0.001475663 0.004473099 0.001327546 -0.002037237 -0.002620012 -0.004916273 -0.004684710 -0.000739436 0.000637859 0.000565310 0.004904152 -0.002032276 -0.001908282 0.000345285 -0.004066357 -0.000517932 -0.001026154 -0.001847748 -0.000504417 -0.000479840 -0.005161582 -0.000383690 0.076961570 0.015964645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -962.823575109888 -962.823609576408 -0.000034466520 -962.823609261779 0.000000314628 -962.823611174822 -0.000001913043 -962.823746203429 -0.000135028607 -962.823750086754 -0.000003883325 -962.823748621203 0.000001465551 -962.823750245384 -0.000001624181 -962.823750294906 -0.000000049523 -962.823750296805 -0.000000001899 -962.823750297026 -0.000000000220 -962.823750296938 0.000000000087 -962.823750297013 -0.000000000075 -962.823750297 13 9.579639282105e+02 -6.042147570576e+03 2.220932509349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.772369 -18.771858 -18.741396 -10.005428 -10.001059 -9.976900 -9.941155 -9.938833 -9.937391 -9.934907 -9.932851 -9.929078 -9.922524 -9.920944 -9.918385 -9.918356 -9.917982 -9.910664 -9.907023 -9.899465 -9.899178 -9.893255 -0.968799 -0.967818 -0.933073 -0.815229 -0.792627 -0.744089 -0.733598 -0.718255 -0.689053 -0.672908 -0.659459 -0.641613 -0.614866 -0.608586 -0.588290 -0.563304 -0.553994 -0.522480 -0.507034 -0.493546 -0.480405 -0.457315 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70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13253 0.85912 0.97540 0.87278 1.26825 1.11800 0.98338 0.38889 0.26222 0.33118 1.13254 0.85912 0.97996 0.85557 1.16720 1.21807 0.98174 0.31207 0.33679 0.32602 1.13255 0.85914 0.97697 0.86737 1.05236 1.34618 0.96119 0.24567 0.45237 0.34018 1.17432 0.81392 0.71779 0.61045 0.86211 0.84950 0.90455 0.02014 0.03023 0.14070 1.17433 0.81394 0.71603 0.62691 0.87015 0.85138 0.89491 0.03322 0.01147 0.14756 1.17435 0.81384 0.71574 0.67276 0.86078 0.85876 0.89458 0.02983 0.07756 0.15795 1.17434 0.81385 0.71950 0.55146 0.86234 0.86674 0.85891 -0.01576 -0.01942 -0.06747 1.17436 0.81376 0.71425 0.62986 0.84775 0.86017 0.86254 0.01606 -0.05690 -0.06711 1.17428 0.81414 0.72084 0.65624 0.86567 0.88616 0.91025 0.07694 0.15172 0.21578 1.17425 0.81402 0.72158 0.70996 0.85867 0.92106 0.90675 0.11406 0.19670 0.22898 1.17427 0.81418 0.71939 0.65339 0.84448 0.90194 0.91662 0.09077 0.19657 0.22587 1.17470 0.81367 0.79090 0.39964 0.88234 0.85845 0.68302 0.03697 0.07158 0.14069 1.17452 0.81377 0.76050 0.40197 0.91079 0.89456 0.72085 -0.12660 -0.23065 0.13577 1.17423 0.81412 0.71877 0.70206 0.88175 0.89363 0.91020 0.15600 0.16434 0.22580 1.17473 0.81367 0.79418 0.38089 0.85999 0.89224 0.67105 0.10627 0.07060 0.17430 1.17426 0.81415 0.72303 0.65033 0.90028 0.85630 0.92077 0.14376 0.10055 0.22558 1.17427 0.81416 0.71858 0.66880 0.85681 0.91453 0.89541 0.04517 0.21471 0.18516 1.17423 0.81423 0.72069 0.73677 0.93209 0.92961 0.84986 0.24186 0.24110 0.13843 1.17422 0.81420 0.71936 0.74303 0.92804 0.93733 0.84675 0.24197 0.25260 0.14630 1.17424 0.81412 0.72197 0.66683 0.88009 0.88238 0.92624 0.10808 0.14809 0.24178 1.17438 0.81391 0.74594 0.63354 0.90597 0.92266 0.79307 0.13468 0.21272 0.24771 1.17465 0.81388 0.79284 0.35268 0.84196 0.92989 0.68588 0.04571 0.02986 0.15444 0.51710 0.23150 0.51497 0.25716 0.50695 0.26308 0.51546 0.25703 0.51324 0.26880 0.50703 0.24799 0.50715 0.22134 0.51536 0.24502 0.51447 0.26484 0.50925 0.26442 0.51350 0.24769 0.50540 0.24175 0.50666 0.24070 0.51402 0.28233 0.51103 0.22263 0.51224 0.25913 0.50820 0.24149 0.51143 0.24352 0.51362 0.28028 0.50669 0.21831 0.51183 0.25872 0.50837 0.24294 0.50748 0.25768 0.51111 0.23406 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.191749 -0.169093 -0.233983 -0.123699 -0.139901 -0.256149 0.255513 0.205267 -0.472023 -0.646019 -0.537476 0.148042 0.544521 -0.640908 0.062086 -0.509016 -0.487589 -0.778860 -0.803799 -0.563812 -0.584579 0.178202 0.251401 0.227875 0.229970 0.227507 0.217960 0.244980 0.271506 0.239624 0.220682 0.226334 0.238806 0.252852 0.252640 0.203652 0.266347 0.228634 0.250303 0.245051 0.206101 0.274995 0.229441 0.248690 0.234842 0.254830 0.00000 -1.52034815e+00 -1.64250927e+00 -7.77967769e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8643 -4.1748 -1.9774 6.0227 -179.8085 -133.3158 -129.3513 14.0848 -2.4057 1.2017 -32.3166 14.1761 18.1405 14.0848 -2.4057 1.2017 -152.3843 -31.4270 15.4979 13.4897 -27.5920 -91.1013 -6.1189 0.7969 10.5953 15.7252 -9511.4315 -1744.8369 -669.9777 366.5166 -100.7581 -57.2692 14.8991 5.3951 2.3085 -1441.0669 -1388.2074 -392.3668 -47.0408 13.5305 11.9216 0 -962.8237503 4.794E-9 3.605E-5 -24.0266036,10.5395833,13.4870204,10.4717002,-1.7886078,0.8934176 C01 [X(C19H24O3)] -1.5203481 -1.6425093 -0.7779678 @ 0.000019037 0.000084525 -0.000041424 -0.000080302 0.000102949 0.000026043 0.000005068 -0.000019942 0.000042454 0.000052956 -0.000035168 0.000054356 -0.000071476 0.000085015 0.000000775 -0.000011090 -0.000098665 -0.000101495 0.000150138 -0.000035826 0.000057346 0.000018503 0.000008698 -0.000001111 0.000035440 0.000020880 -0.000029330 -0.000096909 0.000016827 -0.000050402 -0.000002242 0.000028844 -0.000041554 -0.000025909 -0.000010085 0.000130900 -0.000019541 0.000032497 0.000043976 -0.000054333 -0.000066916 -0.000003914 0.000024184 -0.000109537 -0.000060788 0.000005537 -0.000031971 -0.000064547 0.000008995 0.000005853 0.000029857 -0.000037735 0.000008302 -0.000000841 0.000007825 0.000006926 0.000014331 -0.000003291 0.000023841 0.000034863 0.000002160 0.000019927 -0.000005184 0.000008706 0.000015839 -0.000013412 0.000005730 -0.000001617 -0.000016561 -0.000008084 -0.000006876 0.000003495 -0.000015898 0.000021704 0.000025548 -0.000005757 0.000002930 -0.000001406 -0.000008996 0.000000824 0.000003885 0.000035144 -0.000012038 -0.000007133 0.000011767 -0.000017337 -0.000015957 -0.000002542 0.000012241 -0.000006269 0.000001024 0.000016245 -0.000009018 0.000002996 0.000012897 0.000001208 0.000008303 0.000013874 0.000014267 0.000007244 0.000010657 0.000009059 -0.000003870 0.000010882 0.000006899 -0.000001001 -0.000020161 0.000005820 0.000005893 0.000000767 -0.000000631 0.000007047 -0.000007866 -0.000023963 0.000003268 -0.000002100 -0.000014074 0.000007119 0.000005526 -0.000013886 0.000011609 -0.000020712 -0.000002413 0.000015252 -0.000021394 0.000005443 0.000006173 -0.000013974 -0.000004902 -0.000011239 -0.000003085 0.000010523 -0.000002089 -0.000027472 0.000007573 -0.000004812 -0.000006729 0.000001591 276.20149999999984 AuxInfo=1/0/N:19,18,14,9,11,16,20,17,21,10,13,22,4,5,12,15,6,8,7,3,1,2/CRV:9.3,11.3,12.3,15.3,16.3,20.1,21.1,22.1/rA:46O1O1O1CCCCCCCCC3C3CC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s4;s7;s5;s1s6s10;s8;s9s13;s2s7;s11s15;s8;s7;s8;s17;s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000223997 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:19,18,14,9,11,16,20,17,21,10,13,22,4,5,12,15,6,8,7,3,1,2/CRV:9.3,11.3,12.3,15.3,16.3,20.1,21.1,22.1/rA:46O1O1O1CCCCCCCCC3C3CC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s4;s7;s5;s1s6s10;s8;s9s13;s2s7;s11s15;s8;s7;s8;s17;s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7620.inp" -scrdir="/scratch/" chk=000223997-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 000223997 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000042 0.010428 0.002663 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.782290e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1900.4274298624 268 624 268 81 81 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 46 46 46 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 0 276.20149999999984 AuxInfo=1/0/N:19,18,14,9,11,16,20,17,21,10,13,22,4,5,12,15,6,8,7,3,1,2/CRV:9.3,11.3,12.3,15.3,16.3,20.1,21.1,22.1/rA:46O1O1O1CCCCCCCCC3C3CC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s4;s7;s5;s1s6s10;s8;s9s13;s2s7;s11s15;s8;s7;s8;s17;s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.367751 0.000000 6.697956 10.784548 0.000000 3.630720 4.959965 6.524824 0.000000 4.100215 3.579527 7.805328 1.541020 0.000000 2.482818 5.322954 5.591943 1.576983 2.537140 0.000000 3.493153 2.496821 8.586496 2.578163 1.555772 3.004689 0.000000 2.941225 6.860267 4.300333 2.650693 3.977034 1.577926 4.488773 0.000000 4.935395 6.127385 6.039809 1.543256 2.552974 2.548598 3.948419 3.062052 0.000000 2.426161 3.082743 7.952753 3.059332 2.526089 2.624151 1.545333 4.035568 4.451063 0.000000 5.524399 3.690116 9.020551 2.682120 1.552999 4.007389 2.450745 5.318849 3.192513 3.819784 0.000000 1.259850 4.562757 6.640187 2.585451 2.904011 1.553049 2.494951 2.639927 3.929034 1.535920 4.387006 0.000000 4.454131 7.706543 3.660515 2.979964 4.402484 2.534805 5.337642 1.542162 2.549724 5.157966 5.504087 3.958009 0.000000 5.189190 7.470027 4.900310 2.552163 3.925378 2.972504 5.129122 2.615900 1.546124 5.390779 4.656746 4.465032 1.517934 0.000000 4.889598 1.252254 9.911419 3.821561 2.397704 4.412719 1.542736 5.949370 4.941766 2.627657 2.475291 3.923031 6.670540 6.309708 0.000000 5.972088 2.492696 10.186184 3.894188 2.429734 4.918872 2.499809 6.393959 4.616526 3.841593 1.556584 4.880506 6.786375 6.103537 1.545685 0.000000 3.029590 7.514179 3.689012 3.980725 5.070646 2.547604 5.371513 1.562263 4.394741 4.494511 6.537095 3.093264 2.537945 3.933337 6.783350 7.430289 0.000000 3.620098 3.238942 9.131610 3.122491 2.612774 3.663179 1.561387 4.845425 4.556560 2.542374 3.095112 3.026941 5.785294 5.509055 2.477818 3.258905 5.865558 0.000000 3.054045 7.332964 5.031782 3.250795 4.623272 2.600099 4.895301 1.564239 3.842862 4.606613 5.802129 3.168178 2.510793 3.220368 6.425051 6.903904 2.568888 4.740848 0.000000 4.404827 9.046428 2.452788 5.200470 6.436846 3.938472 6.855166 2.599356 5.306050 6.033055 7.832017 4.605206 2.931219 4.440662 8.281392 8.840909 1.541704 7.260616 3.212460 0.000000 5.425241 8.921447 2.399336 4.309831 5.664799 3.719168 6.617623 2.554737 3.688786 6.298151 6.756881 5.061468 1.371825 2.504244 7.921568 8.028608 2.850482 7.129538 3.447403 2.549001 0.000000 5.503119 9.605527 1.269531 5.324613 6.629832 4.359697 7.362760 3.031617 4.979995 6.756802 7.880332 5.415727 2.519864 3.897723 8.721772 9.035661 2.540604 7.867927 3.823407 1.525716 1.478543 0.000000 3.697885 5.262973 6.924180 1.109226 2.176106 2.204512 2.830895 2.908798 2.164406 3.481042 2.966119 2.905589 3.328160 2.796051 4.126131 4.202912 4.366873 2.771331 2.931116 5.493763 4.697514 5.700367 0.000000 4.405607 3.673384 7.630448 2.144503 1.115977 2.704733 2.152164 4.178983 2.774340 2.647607 2.151323 3.147000 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6.781503 4.138738 2.418035 2.672748 5.284842 4.438195 0.000000 2.524368 3.049280 8.690675 4.055114 3.509678 3.547695 2.213805 4.799771 5.503792 1.102652 4.644050 2.160624 6.062299 6.376760 2.988897 4.421526 5.092097 2.757925 5.169803 6.607419 7.176191 7.501119 4.303089 3.688154 3.808437 6.107842 5.655040 1.791122 0.000000 6.301151 4.534253 8.978962 3.088892 2.223752 4.457646 3.429603 5.656647 3.052648 4.651258 1.103057 5.112208 5.551457 4.542376 3.382848 2.220156 6.882700 4.171757 6.279433 8.076186 6.695136 7.919906 3.516560 2.448157 4.464506 2.524302 3.104057 4.700506 5.560960 0.000000 5.722111 4.224848 9.312464 2.904541 2.205678 4.356867 2.855935 5.499024 3.438627 4.318014 1.106096 4.716124 5.683008 4.717519 3.040169 2.210967 6.850715 2.911175 5.692007 8.083051 6.985956 8.147994 2.765175 3.082765 4.774967 2.938359 3.975152 4.773019 5.043674 1.779855 0.000000 5.321472 7.728302 5.432477 2.830821 4.256450 3.416117 5.319242 2.945682 2.166972 5.711766 4.845564 4.736093 2.149861 1.111238 6.547245 6.333842 4.389045 5.379703 2.972287 4.831103 3.131519 4.421016 2.619438 4.754796 3.996240 2.458572 3.086123 6.132393 6.613398 4.844283 4.649108 0.000000 6.238848 8.308601 4.848998 3.513389 4.737974 3.964179 6.064267 3.545629 2.194333 6.362617 5.291324 5.494064 2.161066 1.104956 7.132574 6.764235 4.675367 6.515799 4.192358 4.941709 2.592619 4.070504 3.812373 4.857842 4.064302 2.535378 2.505079 6.486776 7.382899 4.962198 5.382597 1.775989 0.000000 6.596289 2.800695 10.431962 4.475506 2.986469 5.400245 3.239563 6.900867 4.987364 4.336481 2.219308 5.443846 7.189897 6.525537 2.159880 1.107218 7.831450 4.255610 7.602796 9.230916 8.339748 9.342644 4.981774 2.845074 5.239315 4.790747 4.812986 4.157046 4.950417 2.427991 3.081747 6.906060 7.074965 0.000000 6.733966 2.840143 11.150457 4.728648 3.369064 5.841649 3.261420 7.269868 5.440006 4.676654 2.251615 5.728482 7.665638 6.886992 2.190459 1.104726 8.371611 3.598647 7.619050 9.774373 8.941746 9.983771 4.839159 3.786129 6.011300 5.074008 5.616663 4.899334 5.103654 2.846835 2.456790 6.988667 7.536299 1.770986 0.000000 3.395436 7.271202 3.827143 4.085835 4.954257 2.631991 5.322874 2.183408 4.407996 4.356277 6.440838 3.201992 2.877028 4.183287 6.596435 7.231630 1.109826 6.093678 3.510251 2.163891 3.084789 2.819478 4.718765 4.679861 2.289223 5.513979 4.242361 4.221152 5.019058 6.705943 6.924871 4.862163 4.822455 7.483917 8.243787 0.000000 2.348818 7.316781 4.564368 4.370693 5.313918 2.863257 5.292131 2.185318 5.091514 4.234297 6.821732 2.824139 3.482516 4.773589 6.716233 7.562109 1.102039 5.654283 2.722208 2.180623 3.910706 3.491422 4.634246 5.358811 3.150515 6.132614 5.271886 4.483065 4.609533 7.318420 7.098987 5.091560 5.618978 8.028141 8.459353 1.779998 0.000000 4.643628 3.561298 9.720164 3.439435 2.863794 4.352396 2.228361 5.481582 4.662550 3.521039 2.777066 3.996204 6.212521 5.673899 2.706003 2.996119 6.663863 1.104196 5.299407 7.997294 7.582494 8.466358 2.942957 3.884431 5.052505 4.573959 5.316749 4.374826 3.805614 3.827085 2.267497 5.436024 6.603357 4.090610 3.062271 6.911509 6.556581 0.000000 3.827079 3.059978 9.890743 4.146809 3.549265 4.452438 2.190318 5.611271 5.619820 2.796928 3.996102 3.485130 6.696236 6.544142 2.729195 3.796629 6.453476 1.104257 5.436398 7.872338 8.010912 8.626772 3.822066 4.331887 5.115527 5.826972 6.140089 3.769137 2.562326 5.095418 3.849597 6.410114 7.571922 4.746397 3.989873 6.677460 6.073454 1.786431 0.000000 3.031490 4.251567 8.420761 2.872709 2.942759 3.226118 2.217752 4.128472 4.321909 2.774123 3.670957 2.658444 5.146924 4.992153 3.465319 4.172915 5.187613 1.104410 3.777338 6.491527 6.475538 7.151683 2.279627 3.896252 4.138336 4.611184 5.035935 3.823632 3.028352 4.654497 3.381692 4.744605 6.053429 5.146452 4.576413 5.590325 4.949791 1.787180 1.782424 0.000000 3.592982 7.140203 5.774720 2.921234 4.303545 2.848114 4.668609 2.227379 3.478295 4.735113 5.253921 3.496873 2.796699 2.947698 6.141943 6.448665 3.544302 4.317702 1.104897 4.212192 3.904968 4.585571 2.288724 5.000404 3.870609 4.034803 4.389349 5.459207 5.342438 5.728713 4.971219 2.391910 3.942082 7.225996 7.061069 4.370109 3.749377 4.672962 5.114046 3.347560 0.000000 2.353869 7.066370 5.716717 3.697245 4.844103 2.873736 4.760039 2.199646 4.608275 4.289871 6.084418 2.857739 3.476417 4.220823 6.297112 6.994982 2.783312 4.461207 1.101424 3.580591 4.378101 4.524955 3.329127 5.391562 3.842883 5.380206 5.281750 5.032872 4.635307 6.715903 5.971462 3.983459 5.236046 7.743564 7.672480 3.731866 2.479049 5.157902 4.960752 3.453339 1.790778 0.000000 3.947522 8.435532 4.517015 4.211507 5.651269 3.558056 5.995728 2.206521 4.535832 5.670652 6.787762 4.193397 2.725212 3.572863 7.522107 7.954793 2.840342 5.812464 1.104321 2.911285 3.269399 3.437877 3.890217 6.122410 4.361740 5.286869 5.224802 6.254306 6.208665 7.184485 6.642308 3.247410 4.361471 8.636609 8.664410 3.882855 3.077491 6.325674 6.490255 4.817753 1.778409 1.791920 0.000000 4.894863 9.593343 2.611471 6.100718 7.223938 4.726132 7.547098 3.558051 6.249656 6.558432 8.672743 5.202956 3.948450 5.465887 8.927959 9.582213 2.199592 8.027993 4.201280 1.104319 3.431922 2.152351 6.462126 7.088826 4.680299 7.311292 6.243944 6.575357 7.042327 8.925495 8.996049 5.917558 5.915633 9.912845 10.547444 2.491309 2.547339 8.837420 8.554722 7.298557 5.244742 4.395324 3.905672 0.000000 4.558069 9.482052 2.937645 5.542699 6.871433 4.384297 7.207251 2.906928 5.722198 6.456463 8.219826 4.947642 3.315016 4.721115 8.699580 9.274830 2.192582 7.380945 2.939236 1.109460 3.035138 2.142430 5.618915 7.003563 4.729656 6.682480 6.023371 6.744905 6.950952 8.529501 8.330740 4.862260 5.267208 9.772884 10.138537 3.092073 2.511268 8.083620 7.962562 6.495109 3.936748 3.243732 2.331057 1.771942 0.000000 6.462723 9.609519 2.614132 4.909505 6.224462 4.577242 7.337321 3.555247 3.972388 7.156885 7.147158 6.009540 2.147041 2.712302 8.557472 8.489483 3.936465 7.875705 4.364520 3.525876 1.098295 2.187317 5.302987 6.144375 4.492971 4.681659 3.966417 7.165307 8.091158 6.926301 7.365138 3.349442 2.328671 8.738734 9.381591 4.065325 5.005636 8.221418 8.817584 7.267119 4.650808 5.361852 4.122883 4.308334 3.957962 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:19,18,14,9,11,16,20,17,21,10,13,22,4,5,12,15,6,8,7,3,1,2/CRV:9.3,11.3,12.3,15.3,16.3,20.1,21.1,22.1/rA:46O1O1O1CCCCCCCCC3C3CC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s4;s7;s5;s1s6s10;s8;s9s13;s2s7;s11s15;s8;s7;s8;s17;s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6572359 0.1683497 0.1486440 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= 16290 NPrTT= 82344 LenC2= 14649 LenP2D= 47356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.01D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 261 261 261 261 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -962.342320847698 -962.498040212330 -0.155719364633 -962.603783197425 -0.105742985095 -961.853270359230 0.750512838195 -962.766397856110 -0.913127496880 -962.818754601612 -0.052356745502 -962.823462610715 -0.004708009103 -962.823649178728 -0.000186568013 -962.823682948788 -0.000033770060 -962.823777193164 -0.000094244375 -962.823777508820 -0.000000315657 -962.823777447786 0.000000061034 -962.823777879005 -0.000000431219 -962.823777908666 -0.000000029661 -962.823777911698 -0.000000003031 -962.823777911924 -0.000000000226 -962.823777911921 0.000000000003 -962.823777911945 -0.000000000024 -962.823777912 18 9.579637795881e+02 -6.042147522378e+03 2.220932535016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 36046 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420942. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 3.99D+02 1.25D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.92D+02 3.06D+00. 138 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 3.53D-01 4.91D-02. 138 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.61D-04 8.18D-04. 74 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.27D-08 8.98D-06. 6 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 9.89D-13 8.49D-08. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 9.78D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 634 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.807 -5.003 190.993 -7.841 -0.318 151.945 433.381 -5.493 342.403 -30.470 -5.583 294.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5844.700S Sat Dec 2 23:17:33 2017 -18.77237 -18.77185 -18.74140 -10.00542 -10.00106 -9.97690 -9.94116 -9.93883 -9.93739 -9.93491 -9.93286 -9.92908 -9.92252 -9.92094 -9.91839 -9.91836 -9.91799 -9.91066 -9.90702 -9.89946 -9.89918 -9.89325 -0.96880 -0.96782 -0.93307 -0.81523 -0.79263 -0.74409 -0.73360 -0.71825 -0.68905 -0.67291 -0.65946 -0.64161 -0.61487 -0.60858 -0.58829 -0.56330 -0.55400 -0.52248 -0.50703 -0.49355 -0.48040 -0.45731 -0.44655 -0.44331 -0.43548 -0.42897 -0.41937 -0.41600 -0.41234 -0.40077 -0.39493 -0.38510 -0.38391 -0.37606 -0.37052 -0.36839 -0.36247 -0.35788 -0.35702 -0.35558 -0.35166 -0.34024 -0.33515 -0.33372 -0.33032 -0.32819 -0.31904 -0.31496 -0.31175 -0.30734 -0.30006 -0.29780 -0.28892 -0.28384 -0.27297 -0.23364 -0.21809 -0.20420 -0.18771 -0.09171 -0.08414 -0.07872 0.01414 0.05339 0.05758 0.06321 0.06449 0.07693 0.08139 0.08850 0.09751 0.10358 0.10649 0.11220 0.11365 0.11397 0.11614 0.11656 0.12406 0.13269 0.13503 0.13854 0.14303 0.14442 0.14634 0.15305 0.15798 0.16331 0.16853 0.16924 0.17266 0.17902 0.18434 0.19093 0.19201 0.19548 0.20075 0.20188 0.20790 0.21881 0.22132 0.22232 0.22682 0.23159 0.24054 0.24898 0.25039 0.26095 0.26462 0.26769 0.27672 0.27859 0.28860 0.30089 0.30172 0.30490 0.31037 0.31927 0.32900 0.33486 0.34020 0.34588 0.34774 0.35991 0.36523 0.36881 0.37273 0.37722 0.39133 0.39543 0.40113 0.41257 0.41421 0.41939 0.43026 0.43526 0.43844 0.45222 0.45727 0.46336 0.46439 0.47371 0.48124 0.48763 0.50457 0.50962 0.51079 0.51319 0.52633 0.53532 0.54771 0.54975 0.55405 0.56167 0.57379 0.58225 0.59489 0.60814 0.61527 0.62492 0.63538 0.65600 0.66380 0.67131 0.70046 0.71205 0.74865 0.76597 0.78600 0.80498 0.81826 0.83006 0.84600 0.85323 0.85837 0.86343 0.86932 0.88109 0.89001 0.90192 0.91650 0.93242 0.93809 0.94852 0.95656 0.95909 0.97730 0.99586 1.00569 1.01504 1.03693 1.04738 1.05290 1.06575 1.07051 1.09259 1.10074 1.12146 1.13452 1.13527 1.14034 1.16349 1.17099 1.17565 1.18280 1.20382 1.21858 1.23771 1.25301 1.26451 1.28257 1.31629 1.33489 1.33727 1.36716 1.40196 1.43556 1.45053 1.45395 1.57018 1.61029 1.69404 1.70615 1.72970 22.35573 22.44610 22.51207 22.53415 22.54954 22.57984 22.59135 22.60181 22.63322 22.63441 22.64759 22.65955 22.66691 22.67811 22.68369 22.71806 22.72264 22.74488 22.77850 41.53598 41.54986 41.56620 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.191767 -0.169087 -0.233984 -0.124038 -0.139842 -0.256045 0.255451 0.205289 -0.471912 -0.646059 -0.537454 0.148097 0.544498 -0.640923 0.062068 -0.508983 -0.487620 -0.778820 -0.803775 -0.563840 -0.584591 0.178224 0.251491 0.227872 0.229972 0.227503 0.217961 0.244997 0.271512 0.239623 0.220679 0.226347 0.238801 0.252844 0.252629 0.203659 0.266354 0.228631 0.250299 0.245061 0.206101 0.274987 0.229433 0.248692 0.234843 0.254823 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C C C C C C C C C C C -0.191767 -0.169087 -0.233984 0.127452 0.088030 -0.026072 0.255451 0.205289 -0.026449 -0.129550 -0.077152 0.148097 0.544498 -0.175775 0.062068 -0.003509 -0.017607 -0.054829 -0.093254 -0.080305 -0.329768 0.178224 0.00000 -1.54035762e+00 1.62005903e+00 7.85634899e-01 2.64807198e+02 -5.00273963e+00 1.90992579e+02 -7.84115064e+00 -3.18045065e-01 1.51945347e+02 -14.0085 -4.2786 -0.0005 -0.0002 0.0003 9.3983 32.7379 57.6190 64.1754 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6285 57.6140 64.1682 95.7485 119.8799 126.6575 160.7000 174.5521 187.3684 199.5465 205.6066 223.2255 226.7427 244.9694 260.2342 267.4861 277.9982 287.8753 330.6729 355.2144 369.2059 389.8399 394.7475 424.2517 444.3606 486.8099 489.5137 512.5737 526.7500 537.0919 552.1876 563.4739 603.9287 619.3819 642.3018 643.9278 674.2685 725.7991 747.7588 775.7659 798.7088 822.0986 833.4219 844.4693 879.2564 890.5430 903.4696 913.3569 936.0405 940.0279 948.5672 964.6679 984.3381 997.0520 1004.2869 1013.2438 1024.7468 1043.3685 1045.5028 1060.5690 1081.1899 1091.2920 1109.0957 1113.7967 1123.1145 1130.1232 1153.2859 1160.0002 1175.8798 1190.6151 1193.9024 1197.7421 1209.3066 1218.8150 1235.1458 1242.4810 1253.0178 1258.0306 1269.7695 1277.9493 1282.9272 1288.3006 1291.8737 1305.1753 1317.1106 1324.3507 1326.1557 1342.3183 1349.0667 1352.7281 1369.7349 1381.8072 1388.5400 1429.1254 1440.6582 1444.7328 1457.5811 1467.1470 1471.8810 1475.2295 1477.2942 1479.9797 1488.0000 1492.2439 1585.5485 1616.2472 1625.4545 1659.1246 2906.3613 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