Gaussian 09 GINC-KIMIK2064 CBGUSER 000065889 EM64L-G09RevD.01 31-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 433.7856999999997 0 1 AuxInfo=1/0/N:26,30,31,28,29,12,13,10,11,18,19,20,23,24,14,25,15,27,22,17,21,16,1,7,9,8,5,6,4,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.2,29.1/rA:53ClSOO1NNN2N2N2CCCCC3C3C3C3CCC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5;s5;;s12;s2s12;;s2s6s15;s4s5s13;s3s10;s3s11;s14s15;s7s15;s6s8;s7s22;s6s9;s21;s24;s1s25;s25;s27;s28;s29s30;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s19;s19;s20;s23;s23;s26;s26;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31663.inp" -scrdir="/scratch/" chk=000065889.chk nprocshared=4 mem=3GB #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 000065889 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 35 32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 3 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 15 15 15 18 18 19 19 20 21 22 23 23 24 25 25 26 26 26 27 28 28 29 29 30 30 31 27 14 16 18 19 17 10 11 17 16 22 24 21 23 9 22 24 18 32 33 19 34 35 13 14 36 37 17 38 39 20 16 20 21 40 41 42 43 44 25 23 45 46 26 27 28 47 48 49 29 30 50 31 51 31 52 53 1.7271 1.7065 1.695 1.43 1.43 1.2335 1.4628 1.4668 1.3932 1.3896 1.379 1.3729 1.2876 1.4527 1.3729 1.316 1.3133 1.522 1.0964 1.0941 1.5235 1.0909 1.0964 1.5221 1.4891 1.0984 1.0988 1.5078 1.0961 1.0963 1.3778 1.3831 1.4426 1.469 1.0944 1.0965 1.0966 1.0944 1.0829 1.4869 1.4819 1.0962 1.0972 1.4777 1.3925 1.3927 1.0969 1.0936 1.0933 1.3949 1.3949 1.087 1.3948 1.087 1.3948 1.0861 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 18 10 10 11 16 16 22 21 9 8 5 5 5 18 18 32 5 5 5 19 19 34 13 13 13 14 14 36 12 12 12 17 17 38 2 2 12 16 16 20 2 2 6 4 4 5 3 3 3 10 10 40 3 3 3 11 11 42 14 14 15 7 7 15 6 6 8 7 7 7 22 22 45 6 6 9 21 21 27 24 24 24 47 47 48 1 1 25 25 25 30 27 27 31 28 28 31 29 29 30 2 3 5 5 5 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 16 19 11 17 17 22 24 24 23 22 24 18 32 33 32 33 33 19 34 35 34 35 35 14 36 37 36 37 37 17 38 39 38 39 39 12 20 20 20 21 21 6 15 15 5 13 13 10 40 41 40 41 41 11 42 43 42 43 43 15 44 44 15 25 25 8 23 23 22 45 46 45 46 46 9 26 26 27 28 28 47 48 49 48 49 49 25 29 29 30 50 50 31 51 51 31 52 52 30 53 53 91.5601 111.0395 114.2403 120.0395 125.4638 125.3496 130.4803 104.1452 122.9351 107.7612 107.5625 110.3951 106.4663 111.1536 110.2043 110.4377 108.0822 110.2412 112.4716 106.2295 109.8486 110.0645 107.8877 112.7595 110.1774 109.6309 109.9976 108.4631 105.544 110.6861 110.0173 109.6277 108.7967 108.962 108.7123 119.6188 111.6801 128.6914 108.9698 125.8477 125.0685 118.9934 114.2976 126.7079 124.1178 119.391 116.4908 110.2038 107.9204 109.2456 110.1135 111.4125 107.8491 110.4143 109.2238 107.8767 111.3311 110.0711 107.8234 113.2748 122.142 124.5557 125.1419 117.1904 117.6568 109.954 122.3253 127.2871 113.2175 107.8821 110.4143 108.6912 110.4954 105.8204 110.4107 126.4682 122.9584 121.7887 117.8828 120.3285 109.3194 112.2697 111.8778 105.8777 105.9898 111.1172 121.6373 118.5338 119.8289 119.8336 120.9036 119.2626 120.0116 120.914 119.0745 120.0024 120.0061 119.9916 119.995 120.0148 119.9903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 19 19 19 18 18 18 11 11 11 17 17 17 10 10 10 17 17 17 10 10 11 11 22 22 24 24 16 16 24 24 16 16 22 22 23 23 21 21 21 22 9 9 8 8 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 13 13 36 36 37 37 12 12 38 38 39 39 2 2 12 12 20 20 21 21 16 16 21 21 16 16 20 20 7 7 15 15 6 6 6 8 8 8 6 6 6 9 9 9 21 21 28 28 21 21 27 27 1 1 25 25 25 25 50 50 27 27 51 51 28 28 52 52 2 2 2 2 3 3 3 3 3 3 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 7 7 7 7 7 8 8 8 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 14 14 16 16 18 18 18 19 19 19 10 10 10 10 10 10 11 11 11 11 11 11 17 17 17 17 16 16 16 16 22 22 22 22 24 24 24 24 21 21 23 23 23 9 22 22 24 24 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 16 16 16 16 20 20 20 20 21 21 21 21 25 25 25 25 23 23 23 23 23 23 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 12 20 6 15 10 40 41 11 42 43 18 32 33 18 32 33 19 34 35 19 34 35 4 13 4 13 2 15 2 15 8 23 8 23 9 26 9 26 15 25 22 45 46 24 6 23 6 26 3 40 41 3 40 41 3 40 41 3 42 43 3 42 43 3 42 43 17 38 39 17 38 39 17 38 39 2 20 2 20 2 20 4 5 4 5 4 5 15 44 15 44 2 6 2 6 14 44 14 44 7 25 7 25 27 28 27 28 7 45 46 7 45 46 47 48 49 47 48 49 1 29 1 29 30 50 30 50 31 51 31 51 31 52 31 52 30 53 30 53 29 53 29 53 178.4235 -2.6134 -175.9113 4.4396 -61.6798 178.0474 61.0396 61.5543 -61.1862 -178.1273 -50.4316 69.18 -173.3418 135.0719 -105.3165 12.1617 50.1263 173.0926 -69.0942 -135.7243 -12.758 105.0552 -0.013 -179.7803 -173.8493 6.3834 159.0908 -21.3081 -18.7991 160.8021 177.6992 -9.3496 -3.9559 168.9953 -177.7959 -2.3505 3.9789 179.4243 4.8099 -176.4263 -61.909 177.7721 62.5745 0.0088 2.5415 -169.9695 -2.5746 -178.2097 54.8261 173.7687 -66.6123 -62.5005 56.4421 176.0611 178.1531 -62.9043 56.7147 -54.3478 67.1524 -173.341 -178.8351 -57.3349 62.1717 62.5122 -175.9876 -56.481 179.2151 -60.512 58.9885 -57.4678 62.8052 -177.6943 58.2664 178.5393 -61.9602 88.7605 -90.005 -34.6565 146.578 -149.6271 31.6073 0.216 179.995 -120.783 58.9959 120.8395 -59.3816 0.3149 -177.8589 179.16 0.9863 -4.8746 175.5082 171.391 -8.2262 2.8429 -179.0347 -173.4588 4.6636 35.063 -143.6956 -149.2529 31.9885 -88.7823 91.1376 90.0764 -90.0038 62.8541 -177.2885 -61.5853 -125.482 -5.6246 110.0786 -169.122 -51.9385 73.7918 5.7893 122.9728 -111.2969 -0.1007 179.9119 179.9815 -0.006 -179.9248 -0.0708 -0.0038 179.8503 -179.9727 -0.0026 0.0151 179.9853 0.0045 179.9736 -179.852 0.1171 -0.0144 179.9965 -179.9851 0.0258 0.0046 179.9937 -179.9645 0.0245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 311 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 28441 NPrTT= 143560 LenC2= 21874 LenP2D= 64339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 7.31D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 311 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00113 0.00355 0.00539 0.00643 0.00765 0.00956 0.01078 0.01386 0.01422 0.01565 0.01619 0.01675 0.01728 0.01784 0.01794 0.01895 0.01904 0.01986 0.02132 0.02155 0.02156 0.02159 0.02167 0.02176 0.02184 0.02302 0.02578 0.02738 0.03035 0.03163 0.03432 0.03481 0.03755 0.04209 0.04310 0.04541 0.04932 0.05115 0.05165 0.05523 0.05607 0.05646 0.05857 0.06297 0.06308 0.07032 0.07194 0.07720 0.07844 0.08968 0.09006 0.09110 0.09143 0.09261 0.09486 0.10865 0.11269 0.11399 0.11651 0.11728 0.11970 0.12757 0.13136 0.15525 0.15803 0.15966 0.15985 0.16001 0.16003 0.16019 0.16077 0.16719 0.17419 0.18559 0.19798 0.20312 0.21991 0.22093 0.22230 0.22668 0.22953 0.23263 0.23715 0.24437 0.24772 0.24850 0.24949 0.24998 0.25063 0.25093 0.25788 0.26476 0.26704 0.28647 0.28981 0.29905 0.30081 0.30591 0.31460 0.32036 0.32364 0.33099 0.33704 0.33780 0.33839 0.33896 0.33967 0.34020 0.34036 0.34058 0.34072 0.34108 0.34118 0.34158 0.34307 0.34317 0.34335 0.34356 0.34411 0.34442 0.34550 0.34762 0.35053 0.35158 0.35174 0.35271 0.35286 0.35299 0.35504 0.35678 0.36112 0.36556 0.39177 0.39656 0.40863 0.42433 0.43389 0.43891 0.45191 0.45655 0.46417 0.46514 0.46685 0.46845 0.48463 0.48608 0.49748 0.51534 0.57405 0.62382 0.67742 0.88083 RFO step: Lambda=-9.96334483D-09. 1 2 3 0.00247602 0.00000238 0.00000000 0.00000128 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 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 3.46299 3.44952 3.41826 2.79058 2.77655 2.40563 2.80169 2.79316 2.62847 2.65324 2.67571 2.66805 2.49030 2.82841 2.70648 2.53391 2.54949 2.90773 2.09474 2.08389 2.92102 2.08092 2.09626 2.93014 2.84084 2.08816 2.08666 2.90782 2.09434 2.09234 2.60729 2.64068 2.73768 2.81755 2.08221 2.09976 2.10192 2.08330 2.06528 2.84089 2.82807 2.07858 2.10292 2.82374 2.67819 2.68916 2.08057 2.08808 2.08870 2.66220 2.66180 2.06784 2.66903 2.06671 2.67220 2.06869 2.06934 1.57146 1.92064 1.98669 2.09058 2.20549 2.14869 2.29599 1.83837 2.06901 1.87163 1.88649 1.91861 1.90391 1.88106 1.91089 1.94758 1.90109 1.91488 1.93417 1.90775 1.91656 1.90155 1.88844 1.96600 1.90071 1.90067 1.95220 1.89593 1.84374 1.93192 1.91552 1.91006 1.91920 1.92698 1.85879 2.09274 1.92500 2.26500 1.95766 2.17216 2.15312 2.12892 1.95445 2.19927 2.11852 2.11636 2.04829 1.93669 1.83912 1.91391 1.93889 1.92111 1.91248 1.93990 1.91841 1.84300 1.91393 1.93501 1.91250 2.01611 2.13246 2.13459 2.19953 2.02145 2.06039 1.92127 2.11159 2.25019 1.96416 1.88666 1.91682 1.88668 1.90749 1.90080 1.90701 2.19427 2.18162 2.18291 2.05882 2.04127 1.88020 1.95025 1.96162 1.89980 1.88834 1.88202 2.11564 2.03052 2.13556 2.12358 2.04762 2.11193 2.08263 2.09116 2.10927 2.09148 2.09318 2.09853 2.09152 2.08622 2.10536 -3.10267 0.00989 -3.12041 -0.01227 -1.03585 -3.13602 1.09019 1.03574 -1.08640 3.13537 -0.93508 1.16037 -3.06122 2.23552 -1.95222 0.10938 0.93111 3.05043 -1.15300 -2.24175 -0.12243 1.95733 -0.03253 3.10493 -3.14117 -0.00371 2.49902 -0.60421 -0.66302 2.51693 3.12434 -0.00148 -0.00138 -3.12720 -3.12482 -0.00809 -0.00099 3.11574 0.03370 -3.04143 -1.14607 3.05483 0.98314 -0.00367 0.00307 3.12728 0.00283 -3.11412 0.96961 3.00948 -1.15222 -1.12160 0.91827 3.03976 3.05562 -1.18770 0.93379 -0.97040 1.15436 -3.01466 -3.10026 -0.97550 1.13866 1.11750 -3.04092 -0.92676 3.10039 -1.06121 0.97270 -1.00653 1.11505 -3.13423 0.99596 3.11754 -1.13173 1.19196 -1.91420 -0.95580 2.22122 -2.98408 0.19295 0.04801 -3.08945 -2.07140 1.07432 2.16575 -0.97172 -0.00549 -3.14072 3.10336 -0.03188 0.01154 3.11805 3.12976 -0.04692 -0.00390 3.13132 -3.12242 0.01281 0.67973 -2.52966 -2.48778 0.58601 -2.35153 0.76840 0.85096 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-0.00008 -0.00011 0.00011 0.00010 0.00008 0.00007 0.00007 0.00004 -0.00001 0.00001 0.00001 0.00020 0.00022 0.00022 0.00005 -0.00001 0.00008 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00008 -0.00005 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 3.46293 3.44954 3.41820 2.79057 2.77652 2.40562 2.80167 2.79318 2.62849 2.65327 2.67565 2.66811 2.49030 2.82841 2.70649 2.53395 2.54948 2.90775 2.09475 2.08389 2.92101 2.08092 2.09627 2.93012 2.84084 2.08815 2.08667 2.90784 2.09434 2.09235 2.60729 2.64067 2.73768 2.81754 2.08221 2.09976 2.10193 2.08330 2.06529 2.84092 2.82808 2.07858 2.10292 2.82373 2.67822 2.68916 2.08057 2.08808 2.08871 2.66220 2.66179 2.06784 2.66902 2.06672 2.67220 2.06869 2.06934 1.57146 1.92066 1.98668 2.09062 2.20546 2.14866 2.29600 1.83838 2.06897 1.87164 1.88647 1.91858 1.90394 1.88108 1.91087 1.94761 1.90108 1.91495 1.93417 1.90770 1.91655 1.90154 1.88845 1.96591 1.90079 1.90065 1.95216 1.89601 1.84373 1.93197 1.91557 1.91000 1.91912 1.92702 1.85877 2.09268 1.92499 2.26507 1.95764 2.17222 2.15307 2.12891 1.95447 2.19925 2.11855 2.11639 2.04823 1.93671 1.83913 1.91393 1.93888 1.92109 1.91247 1.93988 1.91841 1.84300 1.91397 1.93501 1.91247 2.01612 2.13248 2.13457 2.19952 2.02146 2.06038 1.92127 2.11169 2.25010 1.96418 1.88666 1.91682 1.88664 1.90752 1.90079 1.90701 2.19425 2.18164 2.18289 2.05884 2.04126 1.88021 1.95027 1.96159 1.89980 1.88834 1.88203 2.11566 2.03052 2.13553 2.12360 2.04760 2.11194 2.08265 2.09116 2.10925 2.09147 2.09316 2.09855 2.09152 2.08620 2.10539 -3.10245 0.00989 -3.12029 -0.01227 -1.03590 -3.13607 1.09014 1.03569 -1.08651 3.13529 -0.93506 1.16035 -3.06123 2.23585 -1.95191 0.10969 0.93107 3.05042 -1.15303 -2.24213 -0.12278 1.95695 -0.03261 3.10503 -3.14088 -0.00325 2.49923 -0.60387 -0.66307 2.51702 3.12410 -0.00174 -0.00142 -3.12727 -3.12463 -0.00771 -0.00102 3.11589 0.03350 -3.04152 -1.14589 3.05505 0.98336 -0.00378 0.00316 3.12740 0.00292 -3.11422 0.96966 3.00954 -1.15219 -1.12155 0.91834 3.03979 3.05568 -1.18762 0.93383 -0.97033 1.15446 -3.01458 -3.10023 -0.97544 1.13871 1.11755 -3.04085 -0.92671 3.10067 -1.06096 0.97292 -1.00631 1.11524 -3.13406 0.99621 3.11776 -1.13154 1.19361 -1.91228 -0.95416 2.22313 -2.98246 0.19484 0.04858 -3.08906 -2.07088 1.07467 2.16631 -0.97133 -0.00548 -3.14066 3.10311 -0.03207 0.01155 3.11793 3.12963 -0.04717 -0.00391 3.13126 -3.12230 0.01287 0.67996 -2.52954 -2.48770 0.58599 -2.35172 0.76819 0.85088 -2.31240 1.12990 -3.07102 -1.00461 -1.99268 0.08958 2.15599 -2.99777 -0.91181 1.20685 0.11537 2.20134 -1.96319 0.06013 3.14131 -3.05997 0.02121 3.13730 -0.01498 -0.02420 3.10670 3.08280 -0.04165 -0.00114 -3.12559 0.00724 -3.13714 -3.12327 0.01553 -0.01680 3.13863 3.10746 -0.02029 0.01383 3.14143 -3.12496 0.00264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.014410 0.002476 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.783077e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 15 15 15 18 18 19 19 20 21 22 23 23 24 25 25 26 26 26 27 28 28 29 29 30 30 31 27 14 16 18 19 17 10 11 17 16 22 24 21 23 9 22 24 18 32 33 19 34 35 13 14 36 37 17 38 39 20 16 20 21 40 41 42 43 44 25 23 45 46 26 27 28 47 48 49 29 30 50 31 51 31 52 53 1.8325 1.8254 1.8089 1.4767 1.4693 1.273 1.4826 1.4781 1.3909 1.404 1.4159 1.4119 1.3178 1.4967 1.4322 1.3409 1.3491 1.5387 1.1085 1.1027 1.5457 1.1012 1.1093 1.5506 1.5033 1.105 1.1042 1.5388 1.1083 1.1072 1.3797 1.3974 1.4487 1.491 1.1019 1.1111 1.1123 1.1024 1.0929 1.5033 1.4966 1.0999 1.1128 1.4943 1.4172 1.423 1.101 1.105 1.1053 1.4088 1.4086 1.0943 1.4124 1.0937 1.4141 1.0947 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 18 10 10 11 16 16 22 21 9 8 5 5 5 18 18 32 5 5 5 19 19 34 13 13 13 14 14 36 12 12 12 17 17 38 2 2 12 16 16 20 2 2 6 4 4 5 3 3 3 10 10 40 3 3 3 11 11 42 14 14 15 7 7 15 6 6 8 7 7 7 22 22 45 6 6 9 21 21 27 24 24 24 47 47 48 1 1 25 25 25 30 27 27 31 28 28 31 29 29 30 2 3 5 5 5 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 16 19 11 17 17 22 24 24 23 22 24 18 32 33 32 33 33 19 34 35 34 35 35 14 36 37 36 37 37 17 38 39 38 39 39 12 20 20 20 21 21 6 15 15 5 13 13 10 40 41 40 41 41 11 42 43 42 43 43 15 44 44 15 25 25 8 23 23 22 45 46 45 46 46 9 26 26 27 28 28 47 48 49 48 49 49 25 29 29 30 50 50 31 51 51 31 52 52 30 53 53 90.0381 110.0448 113.8292 119.7816 126.3654 123.1108 131.5503 105.3311 118.5455 107.2363 108.0877 109.9284 109.0863 107.777 109.4857 111.5882 108.9246 109.7146 110.8196 109.3058 109.8108 108.951 108.1999 112.6433 108.9025 108.9004 111.8529 108.6289 105.6386 110.6908 109.7512 109.4382 109.9618 110.4076 106.5008 119.905 110.2945 129.7749 112.1654 124.4556 123.3647 121.9783 111.9817 126.0088 121.3825 121.2584 117.3586 110.9639 105.374 109.6592 111.0902 110.0718 109.5772 111.148 109.9168 105.5961 109.66 110.8682 109.5782 115.5148 122.1812 122.3029 126.0236 115.8204 118.0515 110.0809 120.9852 128.9265 112.5381 108.0974 109.8259 108.099 109.2913 108.9077 109.2636 125.7222 124.9976 125.0714 117.9618 116.9559 107.7278 111.7409 112.3924 108.8504 108.1941 107.832 121.2171 116.3403 122.3585 121.6724 117.3198 121.0049 119.3258 119.8148 120.852 119.8327 119.9301 120.2369 119.8353 119.5315 120.6283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 14 14 19 19 19 18 18 18 11 11 11 17 17 17 10 10 10 17 17 17 10 10 11 11 22 22 24 24 16 16 24 24 16 16 22 22 23 23 21 21 21 22 9 9 8 8 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 13 13 36 36 37 37 12 12 38 38 39 39 2 2 12 12 20 20 21 21 16 16 21 21 16 16 20 20 7 7 15 15 6 6 6 8 8 8 6 6 6 9 9 9 21 21 28 28 21 21 27 27 1 1 25 25 25 25 50 50 27 27 51 51 28 28 52 2 2 2 2 3 3 3 3 3 3 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 7 7 7 7 7 8 8 8 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 14 14 16 16 18 18 18 19 19 19 10 10 10 10 10 10 11 11 11 11 11 11 17 17 17 17 16 16 16 16 22 22 22 22 24 24 24 24 21 21 23 23 23 9 22 22 24 24 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 16 16 16 16 20 20 20 20 21 21 21 21 25 25 25 25 23 23 23 23 23 23 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 12 20 6 15 10 40 41 11 42 43 18 32 33 18 32 33 19 34 35 19 34 35 4 13 4 13 2 15 2 15 8 23 8 23 9 26 9 26 15 25 22 45 46 24 6 23 6 26 3 40 41 3 40 41 3 40 41 3 42 43 3 42 43 3 42 43 17 38 39 17 38 39 17 38 39 2 20 2 20 2 20 4 5 4 5 4 5 15 44 15 44 2 6 2 6 14 44 14 44 7 25 7 25 27 28 27 28 7 45 46 7 45 46 47 48 49 47 48 49 1 29 1 29 30 50 30 50 31 51 31 51 31 52 31 52 30 53 30 53 29 53 29 -177.7699 0.5667 -178.7861 -0.7031 -59.35 -179.6809 62.4631 59.3438 -62.2464 179.6432 -53.576 66.484 -175.3949 128.0858 -111.8542 6.2669 53.3485 174.7766 -66.0622 -128.4427 -7.0146 112.1467 -1.8639 177.8994 -179.976 -0.2128 143.1835 -34.6188 -37.9884 144.2093 179.0117 -0.0845 -0.079 -179.1752 -179.039 -0.4634 -0.0567 178.5189 1.9311 -174.2609 -65.6652 175.0289 56.3298 -0.2104 0.1757 179.1797 0.1624 -178.426 55.5545 172.4305 -66.0172 -64.2628 52.6132 174.1655 175.074 -68.05 53.5023 -55.5997 66.1402 -172.7275 -177.6319 -55.8919 65.2403 64.0282 -174.2318 -53.0995 177.6394 -60.803 55.7316 -57.6701 63.8875 -179.5779 57.0644 178.622 -64.8434 68.2942 -109.6756 -54.7635 127.2666 -170.9751 11.055 2.751 -177.0125 -118.6824 61.5541 124.0882 -55.6753 -0.3143 -179.9501 177.8095 -1.8263 0.6613 178.651 179.322 -2.6883 -0.2236 179.4117 -178.9013 0.734 38.9456 -144.9387 -142.5396 33.5761 -134.7329 44.0261 48.7565 -132.4845 64.7326 -175.9624 -57.5645 -114.1762 5.1288 123.5266 -171.7593 -52.2437 69.1466 6.5992 126.1148 -112.4949 3.4423 179.9843 -175.3279 1.214 179.7533 -0.8595 -1.3861 178.001 176.6362 -2.3833 -0.0639 -179.0835 0.4149 -179.745 -178.9499 0.8903 -0.9636 179.8292 178.0455 -1.1617 0.7927 179.991 -179.047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.7856999999997 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0.08856 -0.49713 -0.33234 -0.35776 -0.05066 0.06308 -0.34832 -0.32223 -0.52876 0.04092 -0.09805 -0.32269 0.17130 -0.21944 1.10454 0.20729 0.68657 -1.59449 0.63090 -0.00515 1.05706 0.41566 1.33193 -0.31543 -0.53350 -0.40920 0.37359 0.03239 -0.23497 -0.15137 0.05802 -0.62972 -0.41186 0.01165 0.13328 0.10122 -0.27059 0.51133 -0.05874 -0.25798 0.21236 -0.16042 0.13607 -0.32868 0.31549 0.59584 0.21400 0.34649 0.15860 0.01200 0.18787 -0.33062 1.01505 -0.24455 -0.32410 -0.32780 -0.45314 -0.06517 0.36498 -0.69359 -0.98134 1.01671 0.13947 3.07850 0.42615 -0.77254 -0.77932 0.05276 0.42645 0.04082 0.09853 -0.04820 0.53289 0.10297 -0.20054 0.19676 -0.03452 -0.19660 -0.72425 -0.51846 -0.16851 0.00638 0.07260 -0.03618 0.37305 0.13577 -0.18020 0.16969 -0.06022 0.38570 0.15347 0.16830 -0.04295 -0.12823 0.16675 0.12089 -0.79556 -0.32964 0.27536 0.44325 0.53305 -0.00231 -0.09770 0.32293 -0.19845 0.25703 0.19693 -0.13544 -0.23816 0.01007 -0.22144 -0.66226 -0.09937 0.32904 -0.06107 0.32320 -0.25179 -0.58122 -1.58010 -0.12063 0.48549 0.22992 -0.79405 1.18593 0.90121 0.60528 0.49119 -0.51161 -1.52531 2.49410 -0.14330 0.38341 -1.64125 0.03734 -0.03419 -0.77931 -0.54488 -0.01563 -0.04362 0.89544 1.77315 -0.48844 -0.24466 -1.21196 -0.05526 0.00716 -0.00616 -0.01348 0.01069 -0.00144 -0.00410 0.08589 -0.04154 -0.00228 -0.13617 -0.07475 0.03030 0.05567 0.00381 -0.03942 0.00990 -0.02231 0.00363 0.08928 0.09257 -0.00138 0.00071 -0.01483 -0.00278 -0.00900 -0.02287 0.02765 0.03161 0.07977 -0.01484 -0.01660 -0.02210 -0.00270 -0.00251 -0.00427 -0.00888 0.00207 0.00010 0.00027 -0.00059 -0.03096 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -7.1991 -3.4570 0.6623 8.0135 -238.0413 -187.6012 -198.0525 -19.7065 19.4502 0.5084 -30.1430 20.2971 9.8458 -19.7065 19.4502 0.5084 -221.6383 -139.1370 21.0083 -88.5412 -82.4403 111.5252 48.0176 -30.4709 23.2998 43.4032 -18098.5756 -5606.0555 -2031.0154 -639.7483 -166.7313 -376.3018 -6.4234 227.9517 -98.5707 -4315.9640 -3449.2231 -1262.8330 65.0223 143.1805 0.3498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.7856999999997 AuxInfo=1/0/N:26,30,31,28,29,12,13,10,11,18,19,20,23,24,14,25,15,27,22,17,21,16,1,7,9,8,5,6,4,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.2,29.1/rA:53ClSOO1NNN2N2N2CCCCC3C3C3C3CCC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5;s5;;s12;s2s12;;s2s6s15;s4s5s13;s3s10;s3s11;s14s15;s7s15;s6s8;s7s22;s6s9;s21;s24;s1s25;s25;s27;s28;s29s30;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s19;s19;s20;s23;s23;s26;s26;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1772125 0.0673735 0.0557991 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= 341 341 341 341 341 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F 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= 28441 NPrTT= 143560 LenC2= 21600 LenP2D= 63411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 7.68D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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= 340 340 340 340 340 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -2131.36226442224 -2130.58256717103 0.779697251211 -2131.56894534658 -0.986378175550 -2131.72270233494 -0.153756988360 -2131.86882359698 -0.146121262039 -2131.93140493881 -0.062581341831 -2131.94009324432 -0.008688305513 -2131.94104933596 -0.000956091645 -2131.94124056215 -0.000191226189 -2131.94125757707 -0.000017014914 -2131.94142501398 -0.000167436910 -2131.94142994518 -0.000004931198 -2131.94142818379 0.000001761389 -2131.94143706443 -0.000008880641 -2131.94143743371 -0.000000369283 -2131.94143745604 -0.000000022326 -2131.94143745640 -0.000000000362 -2131.94143745631 0.000000000084 -2131.94143745635 -0.000000000036 -2131.94143746 19 2.126044601099e+03 -1.163501704692e+04 4.062298786055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433796 IEndB= 433796 NGot= 402653184 MDV= 402373299 LenX= 402373299 LenY= 402235958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.83234523e+00 -1.36010448e+00 2.60587361e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 17 16 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004339302 0.029034270 -0.030414898 -0.030275885 0.057064886 -0.002669231 -0.022310370 -0.012814368 -0.020221700 -0.021627877 0.011463789 0.048218735 0.010896036 0.014272144 0.009435540 -0.007591947 -0.007032061 0.006910216 0.024122916 -0.020398659 -0.004185311 0.044345705 -0.002643893 0.003524049 0.016725735 0.030519321 -0.018523060 -0.002135769 -0.002619931 0.004562421 0.002732887 -0.001968161 0.004508022 0.004387318 0.000388638 0.009338610 0.002218340 -0.001807948 -0.006703754 -0.018812729 -0.035854018 0.017217004 -0.012834749 -0.008827288 0.009026075 0.041013441 -0.003318245 -0.011786194 0.003408546 -0.010000568 -0.038958747 -0.005060307 0.002494090 0.012153820 0.008844167 -0.001794733 -0.007000197 -0.000638903 -0.004504363 -0.004648681 -0.005298675 0.009732162 0.000811341 0.012417503 -0.023900781 0.017144307 0.008551253 0.001189209 -0.000655922 -0.036670360 0.018111414 -0.021293063 0.002188836 0.016799290 0.007040383 -0.001713267 0.009010543 -0.006830166 -0.005444817 -0.023375945 0.015602444 -0.002502525 -0.008299229 0.008072318 -0.002021334 -0.007752715 -0.011146474 -0.001293448 -0.008604748 0.010754884 -0.002189082 -0.008829178 -0.001310309 -0.008648276 -0.007166318 0.001176394 0.004837901 0.002262683 0.005430105 0.006219898 0.002049301 0.000422668 -0.002104346 -0.009296890 -0.006517007 -0.004109924 0.002503872 0.001798361 -0.002383113 -0.001840906 0.002338852 0.003402743 0.002069752 -0.007568627 0.004573856 -0.004271225 -0.005381442 -0.005538497 -0.002603968 -0.001132886 0.003860839 0.010346505 0.002828891 0.005836675 0.010158634 0.001032415 -0.002302476 -0.003591179 -0.004899550 0.000432867 -0.005692222 0.002018397 0.003585152 0.002676327 -0.002650695 -0.006467461 0.003128986 0.008996409 0.006036603 0.001399182 -0.001127879 -0.007773693 -0.003753239 0.000056764 -0.007840419 0.000681119 0.004481386 0.002072559 0.004211502 0.004224648 0.000223148 0.000850015 -0.005887535 -0.000408006 -0.004151547 0.004693593 -0.001275968 -0.005703310 -0.002305724 0.057064886 0.013283790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2131.99041226778 -2131.99043727358 -0.000025005802 -2131.99043725571 0.000000017872 -2131.99043733202 -0.000000076314 -2131.99043738520 -0.000000053184 -2131.99043739020 -0.000000004999 -2131.99043739037 -0.000000000170 -2131.99043739042 -0.000000000045 -2131.99043739050 -0.000000000078 -2131.99043739 9 2.123590742464e+03 -1.155658847226e+04 4.024800016123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433796 IEndB= 433796 NGot= 402653184 MDV= 402373299 LenX= 402373299 LenY= 402235958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.715462 -88.143741 -18.779002 -18.741875 -14.091720 -14.048022 -14.018621 -14.017613 -14.014696 -10.011948 -10.001464 -9.984444 -9.980686 -9.977302 -9.977023 -9.964069 -9.962151 -9.959080 -9.958220 -9.948495 -9.948434 -9.946172 -9.943653 -9.933774 -9.932611 -9.931505 -9.931345 -9.928646 -9.928635 -9.926735 -9.916966 -9.194483 -7.745325 -7.020187 -7.006639 -7.006135 -5.767442 -5.762582 -5.756570 -0.989400 -0.960269 -0.949254 -0.884982 -0.866761 -0.863074 -0.824173 -0.820184 -0.774251 -0.770402 -0.747095 -0.727093 -0.723147 -0.702228 -0.695533 -0.683440 -0.678967 -0.666411 -0.655320 -0.625836 -0.610584 -0.601700 -0.578017 -0.570704 -0.562006 -0.558512 -0.534651 -0.512062 -0.511060 -0.505651 -0.485022 -0.468197 -0.464159 -0.451882 -0.446317 -0.442879 -0.440575 -0.439552 -0.433905 -0.431371 -0.424723 -0.415532 -0.414020 -0.409093 -0.403454 -0.396872 -0.395859 -0.391606 -0.384569 -0.378186 -0.374596 -0.369827 -0.367680 -0.363821 -0.360024 -0.354857 -0.350089 -0.349129 -0.340923 -0.333124 -0.331687 -0.329884 -0.325096 -0.315992 -0.303976 -0.298708 -0.284680 -0.281200 -0.279801 -0.256075 -0.252600 -0.244083 -0.238203 -0.236755 -0.234481 -0.224129 -0.214615 -0.211530 -0.208408 -0.205484 -0.101714 -0.077640 -0.059503 -0.046194 -0.039564 -0.035342 -0.027946 -0.026779 -0.010119 0.016232 0.029475 0.033274 0.067083 0.068622 0.076757 0.079601 0.081274 0.083269 0.091464 0.096016 0.100632 0.102996 0.106014 0.110325 0.115380 0.118249 0.119910 0.126807 0.131502 0.133290 0.134442 0.137684 0.139429 0.142770 0.147818 0.150634 0.157216 0.158537 0.163651 0.165852 0.166886 0.167939 0.169868 0.176536 0.180096 0.185855 0.189797 0.195031 0.198339 0.202053 0.206767 0.213877 0.218987 0.224183 0.229694 0.232763 0.236356 0.242712 0.244465 0.248861 0.250450 0.258226 0.258963 0.266257 0.268773 0.274017 0.275755 0.282113 0.287667 0.289900 0.295512 0.301974 0.304497 0.312037 0.316717 0.319510 0.322358 0.324023 0.332376 0.333581 0.335021 0.343032 0.348508 0.350190 0.354131 0.359843 0.364232 0.369220 0.372876 0.376652 0.378422 0.382117 0.385916 0.389471 0.392328 0.402567 0.403609 0.409000 0.413418 0.416508 0.422032 0.430918 0.436624 0.440862 0.445923 0.455068 0.464576 0.469909 0.471681 0.480709 0.488174 0.491592 0.496203 0.497304 0.500834 0.507112 0.510888 0.515610 0.527391 0.532268 0.539262 0.544673 0.550145 0.562758 0.566485 0.581533 0.585251 0.590945 0.595392 0.602492 0.605159 0.615494 0.630400 0.638062 0.642386 0.655979 0.663093 0.669700 0.675960 0.679427 0.698379 0.703761 0.716295 0.737742 0.748820 0.764295 0.774587 0.782625 0.796891 0.799143 0.806318 0.819602 0.831577 0.845838 0.854239 0.855427 0.866464 0.872122 0.883771 0.889921 0.894313 0.895290 0.903597 0.918712 0.923262 0.931987 0.934327 0.947650 0.958760 0.968500 0.979056 0.988828 1.006005 1.009596 1.027886 1.037752 1.042255 1.050397 1.063594 1.075204 1.079041 1.081455 1.090373 1.091686 1.097416 1.111458 1.114536 1.128375 1.130786 1.137573 1.145931 1.169014 1.171288 1.189013 1.221138 1.221926 1.232009 1.275270 1.292808 1.305237 1.328459 1.347248 1.375518 1.380537 1.445019 1.450600 1.457602 1.468200 1.478459 1.490114 1.669485 1.678736 5.091457 5.133060 5.271157 5.885931 5.902003 5.943594 7.518059 8.845073 22.281470 22.392230 22.434214 22.442447 22.449452 22.456858 22.495283 22.522833 22.529482 22.553533 22.576237 22.598854 22.604013 22.620902 22.626242 22.632284 22.651341 22.657017 22.672779 22.690596 22.748021 22.760229 31.456667 31.492447 31.501010 31.533052 31.537156 41.500513 41.547423 191.799381 217.753584 137.016839 121.095701 29.118283 29.117719 22.043675 22.046354 22.047217 22.047400 22.046372 15.958427 15.954404 15.955289 15.955114 15.953460 15.953736 15.958676 15.954839 15.957466 15.958642 15.953084 15.956173 15.953303 15.957158 15.954486 15.955985 15.956076 15.953249 15.954258 15.956632 15.955596 15.955542 21.398168 18.392157 20.479190 20.497341 20.497498 17.453501 17.459972 17.470440 1.817101 2.316694 2.492261 1.865300 2.159856 1.963825 1.837029 1.861246 2.150023 2.026826 1.513696 1.582483 1.666036 1.906722 1.764426 1.925489 1.693944 1.693620 1.820450 1.628006 1.742204 1.696648 1.587993 1.611844 1.588049 1.576037 1.584174 1.467432 1.613782 1.414493 1.341022 1.365837 1.334178 1.150622 1.188776 1.432259 1.288330 1.512755 1.369359 1.501577 1.264361 1.324666 1.400851 1.366626 1.394567 1.553967 1.438023 1.391718 1.262495 1.512315 1.233948 1.257261 1.265180 1.283571 1.474328 1.582535 1.456085 1.378022 1.250666 1.573889 1.543398 1.668277 1.712744 1.448031 1.736916 1.495559 1.642550 2.265897 2.062711 1.851909 1.474378 1.595061 1.574650 2.161492 1.623780 1.735802 2.265226 1.933914 2.103054 1.933122 1.776221 1.626382 1.512651 1.834316 1.918019 2.084968 2.369330 2.083599 2.111317 2.163982 2.048165 2.056286 1.205746 1.082289 1.638130 1.585925 1.608415 1.528012 1.448360 1.484585 1.503787 1.591651 1.390729 1.281017 1.445499 1.200114 1.254811 1.302576 1.602952 1.486500 1.412291 1.607404 1.368994 1.399991 1.534400 1.495771 1.678170 1.471278 1.488920 1.422737 1.511860 1.383348 1.365926 1.482728 1.395564 1.347728 1.234662 1.683913 1.462674 1.442407 1.593107 1.401037 1.233010 1.681427 1.332464 1.490919 1.339443 1.586622 1.462581 1.440436 1.491849 1.559105 1.625678 1.502232 1.632941 1.806508 1.442835 1.747820 2.025260 1.813497 1.887289 1.572784 1.806635 1.683534 1.765122 1.568870 1.692426 1.835458 1.780678 1.803793 1.888780 1.941233 1.974966 1.798993 1.871346 1.616411 1.851858 2.069361 2.223517 1.939025 2.049774 2.048570 2.298420 1.950698 2.151817 2.118041 2.094567 2.030749 1.837964 2.314392 2.180954 2.086389 2.267133 2.040988 1.988370 2.522208 1.890773 2.410714 2.086707 2.081858 2.597862 2.614772 2.260339 2.610059 2.556622 2.315787 2.269384 2.270551 2.485755 2.281734 2.421605 1.965766 2.170067 1.890214 2.037698 2.286837 2.307186 2.317918 2.489979 2.720291 2.573986 2.315597 2.210967 2.382272 2.049604 2.341963 2.405009 2.462792 2.861096 2.242360 2.142283 2.323627 2.577291 2.672683 2.525315 2.519764 2.432441 2.612294 2.604174 2.297277 2.574350 2.325050 2.755647 2.797838 2.729009 2.784106 2.802685 2.601880 2.889406 2.721491 2.585649 2.887972 2.858075 2.788878 2.882146 2.836643 2.827430 2.847236 2.877559 3.067529 2.983715 2.963737 2.839099 2.873320 2.821319 2.997384 2.957081 2.860227 2.795404 2.841543 2.944367 2.805744 2.905460 2.655950 2.821712 2.694477 2.756809 2.924838 2.917845 2.858628 2.770410 2.756158 2.768591 2.898898 2.878052 3.010131 2.966376 2.682254 3.000471 3.255736 3.105965 3.683112 2.961410 3.595050 3.841757 3.006109 3.570775 2.869442 3.930278 3.924036 5.181942 5.190019 13.851889 13.863684 13.863515 16.515955 16.577901 16.512928 29.861707 34.887152 57.409081 57.407412 57.410105 57.407103 57.406964 57.407913 57.411689 57.411747 57.407284 57.404902 57.375758 57.398467 57.392340 57.386253 57.389180 57.406014 57.399847 57.382673 57.393602 57.398760 57.388325 57.386431 80.076960 80.072887 80.082987 80.047066 80.066737 105.847565 105.845170 495.420815 561.982465 2.123590742464D+03 PT27942.400S 2017-05-31T07:12:38.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74382 1.22404 0.97457 1.00939 1.08970 0.92290 1.80219 1.79519 1.79139 0.22731 0.22745 0.22773 0.91678 0.83250 0.78461 0.94503 0.77684 0.69821 0.74102 1.22736 0.97772 1.00564 1.09179 0.83917 1.79347 1.80132 1.80426 0.21082 0.20891 0.20911 0.64691 0.75653 0.78545 0.31414 0.50600 0.72916 1.13230 0.85946 0.94308 0.88221 1.06535 1.29719 1.08438 0.26033 0.43980 0.25717 1.13244 0.85926 0.96808 0.85176 1.31115 1.04224 1.05518 0.43588 0.37367 0.22391 1.15917 0.83110 0.81813 0.68628 0.95741 1.16369 0.97076 0.07689 0.38949 0.08971 1.15910 0.83097 0.83450 0.67314 1.00614 1.03811 1.10105 0.07574 0.17835 0.30860 1.15972 0.83030 0.88403 0.74205 1.06538 1.01283 0.84942 0.09016 0.08047 0.22021 1.15993 0.83005 0.90407 0.78809 1.13790 0.86032 0.87684 0.26670 0.06991 0.18748 1.15996 0.83002 0.90688 0.78745 0.90411 1.02510 0.94248 0.03292 0.23817 0.27131 1.17423 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0.57823 0.88190 0.93106 0.81846 0.09244 0.16990 0.21523 1.17441 0.81375 0.76519 0.43016 0.88602 0.90098 0.77258 0.06680 0.01313 0.21306 1.17444 0.81400 0.78401 0.26269 0.77309 0.88489 0.88877 0.09255 0.08927 0.07026 1.17424 0.81417 0.72899 0.70229 0.98281 0.79345 0.89921 0.26760 0.07710 0.14439 1.17444 0.81410 0.78386 0.25465 0.91504 0.80836 0.81710 -0.01856 0.12459 0.10872 1.17434 0.81381 0.75100 0.43955 0.84032 0.90681 0.85871 -0.00256 -0.10110 -0.14385 1.17415 0.81436 0.72288 0.71680 0.89824 0.93512 0.91802 0.18091 0.20620 0.19649 1.17450 0.81374 0.74080 0.75676 0.82425 0.87501 0.82677 0.17610 0.06483 0.07205 1.17442 0.81396 0.75697 0.55950 0.81561 0.91950 0.86610 0.19174 0.02811 0.23343 1.17438 0.81406 0.75355 0.51992 0.83889 0.89471 0.88311 0.19273 -0.02851 0.18905 1.17440 0.81414 0.75443 0.53000 0.82633 0.92596 0.85810 0.17883 0.05758 0.11851 1.17443 0.81414 0.75747 0.53947 0.81216 0.94146 0.84529 0.13142 0.13806 0.07074 0.51125 0.26031 0.50302 0.23066 0.51520 0.25035 0.51083 0.25410 0.50670 0.23821 0.50710 0.23965 0.50970 0.25654 0.50868 0.23720 0.51466 0.25825 0.51211 0.28642 0.51182 0.29633 0.51462 0.25996 0.51018 0.20692 0.50952 0.21757 0.50479 0.25648 0.50353 0.22490 0.50517 0.24885 0.50599 0.25322 0.51116 0.22125 0.51129 0.23081 0.51448 0.24785 0.51441 0.24684 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl S O O N N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.056415 0.234035 -0.242485 -0.287182 -0.149383 -0.254932 -0.016116 -0.101262 -0.136433 -0.365366 -0.375289 -0.510697 -0.512502 -0.007179 0.481949 -0.396724 0.263879 -0.302169 -0.289610 -0.421504 -0.036085 0.166042 -0.584246 0.217694 0.462976 -0.763169 -0.324808 -0.359340 -0.231895 -0.238290 -0.224632 0.228441 0.266319 0.234451 0.235073 0.255092 0.253251 0.233760 0.254129 0.227086 0.201467 0.191843 0.225426 0.282905 0.272909 0.238739 0.271567 0.245983 0.240789 0.267591 0.257903 0.237665 0.238748 0.00000 -2.30702294e+00 -1.52351284e+00 1.11429047e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8639 -3.8724 0.2832 7.0328 -233.9055 -185.5297 -199.2322 -26.2615 20.7001 1.9919 -27.6831 20.6928 6.9903 -26.2615 20.7001 1.9919 -125.9002 -163.4257 -16.0520 -35.4653 -143.6691 111.2080 66.5322 -2.3081 10.9350 5.8038 -19094.4090 -5536.0897 -1906.7276 51.5491 -555.9767 -165.0482 268.1176 -141.2405 201.1539 -4265.3834 -3560.3351 -1287.8129 265.3597 67.1976 132.2204 0 -2131.9904374 4.357E-9 6.417E-6 -20.5816754,15.3845593,5.1971161,-19.5248085,15.3900521,1.4809448 C01 [X(C22H22Cl1N5O2S1)] -2.3070229 -1.5235128 0.111429 @ 0.000005930 -0.000009429 0.000008967 0.000010767 0.000005825 -0.000007381 0.000010706 0.000003520 -0.000002953 0.000003490 0.000005430 -0.000000962 -0.000003924 0.000004818 0.000000999 0.000012696 0.000003357 0.000010962 0.000000135 -0.000004999 0.000007905 0.000005633 -0.000008160 -0.000016006 -0.000006648 0.000015029 -0.000002818 -0.000001472 -0.000000361 0.000006183 -0.000002116 -0.000004862 0.000003847 -0.000002442 -0.000001806 -0.000010738 0.000007685 -0.000001323 0.000005136 -0.000003743 -0.000007286 0.000004018 0.000013682 0.000011098 0.000007785 -0.000013465 -0.000014916 -0.000004233 -0.000001739 -0.000008438 0.000015466 0.000007022 -0.000001978 -0.000005283 -0.000012222 -0.000005267 -0.000001798 0.000000016 0.000004213 -0.000002291 -0.000002678 0.000007386 -0.000015676 -0.000027426 -0.000009640 0.000008245 0.000001165 0.000006870 -0.000002180 0.000010229 0.000004429 -0.000021437 0.000005955 -0.000005622 0.000010331 -0.000001819 -0.000003513 -0.000004432 -0.000015131 0.000010475 -0.000015497 -0.000001188 -0.000003198 0.000001316 0.000001625 -0.000000952 0.000008130 -0.000000530 0.000000880 0.000002110 0.000002384 -0.000000962 0.000003167 -0.000002222 0.000000028 0.000003047 0.000000741 -0.000000161 0.000001498 0.000000987 0.000000943 0.000001538 0.000001214 -0.000002880 0.000004512 0.000006092 0.000004170 0.000001286 -0.000003337 0.000002292 0.000004325 -0.000005463 0.000002580 -0.000002819 0.000000346 0.000001538 -0.000001783 0.000000418 0.000000357 0.000002781 0.000000206 -0.000000446 0.000001918 -0.000001567 0.000002875 -0.000002068 -0.000002559 -0.000001540 0.000000454 0.000000874 -0.000001563 -0.000001850 0.000001253 0.000003049 -0.000003748 0.000002227 0.000000598 -0.000001786 -0.000000711 -0.000003255 -0.000005419 -0.000001912 -0.000001541 -0.000001087 0.000001891 0.000000501 -0.000002635 0.000000943 0.000001932 0.000001175 -0.000001074 -0.000002962 0.000003115 0.000001163 0.000002686 0.000003854 -0.000002088 0.000000183 0.000002811 433.7856999999997 AuxInfo=1/0/N:26,30,31,28,29,12,13,10,11,18,19,20,23,24,14,25,15,27,22,17,21,16,1,7,9,8,5,6,4,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.2,29.1/rA:53ClSOO1NNN2N2N2CCCCC3C3C3C3CCC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5;s5;;s12;s2s12;;s2s6s15;s4s5s13;s3s10;s3s11;s14s15;s7s15;s6s8;s7s22;s6s9;s21;s24;s1s25;s25;s27;s28;s29s30;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s19;s19;s20;s23;s23;s26;s26;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000065889 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H22ClN5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 433.7856999999997 0 1 AuxInfo=1/0/N:26,30,31,28,29,12,13,10,11,18,19,20,23,24,14,25,15,27,22,17,21,16,1,7,9,8,5,6,4,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.2,29.1/rA:53ClSOO1NNN2N2N2CCCCC3C3C3C3CCC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5;s5;;s12;s2s12;;s2s6s15;s4s5s13;s3s10;s3s11;s14s15;s7s15;s6s8;s7s22;s6s9;s21;s24;s1s25;s25;s27;s28;s29s30;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s19;s19;s20;s23;s23;s26;s26;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-702.inp" -scrdir="/scratch/" chk=000065889-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000065889 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 35 32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 3 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000153 0.000049 0.108533 0.023747 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.765101e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3276.2072738990 370 856 370 119 119 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C22H22ClN5O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.7856999999997 AuxInfo=1/0/N:26,30,31,28,29,12,13,10,11,18,19,20,23,24,14,25,15,27,22,17,21,16,1,7,9,8,5,6,4,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.2,29.1/rA:53ClSOO1NNN2N2N2CCCCC3C3C3C3CCC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5;s5;;s12;s2s12;;s2s6s15;s4s5s13;s3s10;s3s11;s14s15;s7s15;s6s8;s7s22;s6s9;s21;s24;s1s25;s25;s27;s28;s29s30;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s19;s19;s20;s23;s23;s26;s26;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1772125 0.0673735 0.0557991 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= 28441 NPrTT= 143560 LenC2= 21600 LenP2D= 63411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 7.68D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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= 340 340 340 340 340 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -2131.45002977402 -2130.56223305277 0.887796721255 -2131.61205198932 -1.049818936552 -2131.75756466854 -0.145512679222 -2131.93207786808 -0.174513199544 -2131.98082768769 -0.048749819606 -2131.98867823607 -0.007850548375 -2131.99001591783 -0.001337681761 -2131.99027105851 -0.000255140678 -2131.99029403623 -0.000022977722 -2131.99041095797 -0.000116921743 -2131.99041515552 -0.000004197546 -2131.99041249524 0.000002660277 -2131.99042175759 -0.000009262347 -2131.99042214587 -0.000000388285 -2131.99042217124 -0.000000025366 -2131.99042217220 -0.000000000964 -2131.99042217241 -0.000000000204 -2131.99042217246 -0.000000000055 -2131.99042217 19 2.123590909384e+03 -1.155658910375e+04 4.024800498293e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 434404 IEndB= 434404 NGot= 402653184 MDV= 402372691 LenX= 402372691 LenY= 402235350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652280 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.99D-14 1.00D-09 XBig12= 6.42D+02 8.32D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.99D-14 1.00D-09 XBig12= 3.64D+02 2.85D+00. 159 vectors produced by pass 2 Test12= 2.99D-14 1.00D-09 XBig12= 1.61D+00 9.94D-02. 159 vectors produced by pass 3 Test12= 2.99D-14 1.00D-09 XBig12= 1.13D-03 1.89D-03. 126 vectors produced by pass 4 Test12= 2.99D-14 1.00D-09 XBig12= 2.54D-07 2.82D-05. 20 vectors produced by pass 5 Test12= 2.99D-14 1.00D-09 XBig12= 4.91D-11 4.44D-07. 3 vectors produced by pass 6 Test12= 2.99D-14 1.00D-09 XBig12= 7.89D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 785 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.236 -2.896 334.677 -19.251 -22.387 229.050 636.964 -12.927 627.001 -53.097 -66.024 452.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14034S 2017-05-31T08:11:24.000+02:00 -100.71546 -88.14375 -18.77900 -18.74188 -14.09171 -14.04802 -14.01861 -14.01762 -14.01469 -10.01195 -10.00147 -9.98444 -9.98067 -9.97728 -9.97703 -9.96407 -9.96215 -9.95908 -9.95822 -9.94849 -9.94843 -9.94616 -9.94365 -9.93377 -9.93261 -9.93151 -9.93133 -9.92864 -9.92864 -9.92673 -9.91696 -9.19448 -7.74533 -7.02019 -7.00664 -7.00613 -5.76745 -5.76259 -5.75658 -0.98939 -0.96027 -0.94925 -0.88498 -0.86676 -0.86307 -0.82417 -0.82018 -0.77425 -0.77040 -0.74709 -0.72709 -0.72314 -0.70223 -0.69553 -0.68344 -0.67896 -0.66641 -0.65531 -0.62583 -0.61058 -0.60170 -0.57801 -0.57070 -0.56200 -0.55851 -0.53465 -0.51206 -0.51106 -0.50565 -0.48502 -0.46820 -0.46416 -0.45188 -0.44632 -0.44287 -0.44057 -0.43955 -0.43390 -0.43137 -0.42472 -0.41553 -0.41402 -0.40909 -0.40345 -0.39687 -0.39585 -0.39160 -0.38457 -0.37819 -0.37459 -0.36982 -0.36768 -0.36381 -0.36002 -0.35486 -0.35009 -0.34913 -0.34092 -0.33312 -0.33168 -0.32988 -0.32510 -0.31599 -0.30398 -0.29871 -0.28468 -0.28120 -0.27980 -0.25607 -0.25260 -0.24408 -0.23820 -0.23675 -0.23448 -0.22412 -0.21462 -0.21153 -0.20840 -0.20548 -0.10172 -0.07764 -0.05950 -0.04619 -0.03956 -0.03534 -0.02794 -0.02678 -0.01011 0.01623 0.02947 0.03328 0.06709 0.06863 0.07677 0.07960 0.08128 0.08327 0.09146 0.09602 0.10065 0.10301 0.10601 0.11032 0.11539 0.11825 0.11992 0.12682 0.13151 0.13329 0.13444 0.13768 0.13944 0.14277 0.14784 0.15066 0.15723 0.15853 0.16368 0.16586 0.16690 0.16795 0.16989 0.17653 0.18009 0.18587 0.18979 0.19504 0.19836 0.20204 0.20677 0.21393 0.21899 0.22424 0.22970 0.23277 0.23637 0.24270 0.24447 0.24886 0.25046 0.25824 0.25896 0.26628 0.26879 0.27403 0.27575 0.28211 0.28768 0.28991 0.29554 0.30203 0.30450 0.31206 0.31673 0.31952 0.32237 0.32405 0.33240 0.33363 0.33504 0.34304 0.34851 0.35020 0.35414 0.35989 0.36426 0.36924 0.37288 0.37666 0.37844 0.38212 0.38594 0.38950 0.39235 0.40259 0.40364 0.40900 0.41342 0.41650 0.42204 0.43094 0.43664 0.44086 0.44590 0.45508 0.46457 0.46991 0.47167 0.48074 0.48819 0.49160 0.49620 0.49730 0.50084 0.50712 0.51090 0.51561 0.52739 0.53228 0.53924 0.54468 0.55013 0.56275 0.56648 0.58155 0.58526 0.59093 0.59538 0.60249 0.60515 0.61548 0.63042 0.63806 0.64234 0.65597 0.66309 0.66970 0.67595 0.67941 0.69839 0.70375 0.71629 0.73772 0.74877 0.76424 0.77461 0.78261 0.79688 0.79914 0.80629 0.81958 0.83158 0.84583 0.85421 0.85542 0.86645 0.87211 0.88376 0.88991 0.89430 0.89528 0.90358 0.91872 0.92327 0.93199 0.93434 0.94766 0.95875 0.96851 0.97905 0.98883 1.00600 1.00957 1.02788 1.03775 1.04222 1.05039 1.06358 1.07521 1.07905 1.08144 1.09042 1.09169 1.09740 1.11147 1.11455 1.12837 1.13079 1.13756 1.14594 1.16905 1.17129 1.18902 1.22115 1.22191 1.23203 1.27528 1.29280 1.30526 1.32850 1.34726 1.37554 1.38053 1.44500 1.45061 1.45758 1.46819 1.47845 1.49012 1.66948 1.67875 5.09145 5.13308 5.27115 5.88587 5.90199 5.94359 7.51805 8.84506 22.28147 22.39223 22.43422 22.44245 22.44945 22.45687 22.49529 22.52283 22.52949 22.55354 22.57624 22.59886 22.60402 22.62091 22.62624 22.63229 22.65135 22.65702 22.67278 22.69060 22.74803 22.76024 31.45668 31.49245 31.50102 31.53306 31.53716 41.50052 41.54742 191.79937 217.75358 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl S O O N N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.056291 0.234102 -0.242541 -0.287115 -0.149392 -0.254943 -0.016179 -0.101396 -0.136449 -0.365396 -0.375044 -0.510709 -0.512524 -0.007099 0.482263 -0.397085 0.263671 -0.301993 -0.289721 -0.421601 -0.036178 0.166295 -0.584133 0.217845 0.463187 -0.763186 -0.325199 -0.359469 -0.231794 -0.238214 -0.224662 0.228436 0.266308 0.234432 0.235016 0.255104 0.253255 0.233771 0.254133 0.227057 0.201455 0.191879 0.225424 0.282857 0.272913 0.238688 0.271562 0.245969 0.240777 0.267644 0.257886 0.237640 0.238744 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl S O O N N N N N C C C C C C C C C C C C C C C C C C C C C C -0.056291 0.234102 -0.242541 -0.287115 -0.149392 -0.254943 -0.016179 -0.101396 -0.136449 0.129348 0.094404 -0.002349 -0.024619 -0.007099 0.482263 -0.397085 0.263671 0.126518 0.127582 -0.138744 -0.036178 0.166295 -0.072532 0.217845 0.463187 -0.004879 -0.325199 -0.091826 0.026092 -0.000574 0.014081 0.00000 -2.16137049e+00 1.72726664e+00 -3.46503339e-02 3.60235790e+02 -2.89626064e+00 3.34676993e+02 -1.92505061e+01 -2.23873441e+01 2.29049940e+02 -6.0405 -3.7219 -1.2552 0.0005 0.0011 0.0012 5.8799 18.4238 21.0713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.4448 18.3732 21.0103 31.8872 36.9316 43.8330 62.4803 69.3004 72.4931 88.5005 115.2078 134.6241 135.9670 140.8368 153.8989 164.9125 183.6530 200.7949 214.1066 222.2874 241.0763 264.5557 277.3802 280.9917 291.4238 305.9216 334.1907 341.7577 368.1440 376.3185 396.2743 405.4722 407.6482 424.7757 446.2545 462.9278 471.4906 488.0536 514.5922 533.7714 540.2253 548.4421 565.7637 586.4975 609.9531 622.2493 623.3059 632.1703 647.8411 649.9679 685.6320 709.0742 715.3547 742.6596 762.9081 772.2181 781.8085 790.0298 797.2858 825.1008 832.3708 870.5905 875.3744 895.3642 919.5385 928.3181 936.7992 940.4882 955.9743 987.6048 990.1199 995.8545 1002.1023 1006.2145 1010.8671 1017.0736 1020.2637 1029.8542 1049.8848 1050.0869 1053.3083 1067.8457 1071.8769 1107.4665 1111.7770 1123.4263 1149.2484 1173.1359 1179.5926 1181.4728 1193.4341 1207.8582 1211.3232 1243.7306 1252.2976 1254.1501 1264.7461 1274.9313 1278.5493 1286.3288 1293.8444 1321.9729 1325.2041 1333.6054 1342.8181 1353.6377 1359.1102 1366.6085 1368.0909 1384.7177 1401.3915 1415.4725 1420.6639 1443.5744 1447.3139 1448.1864 1452.6990 1453.1770 1456.2211 1458.6881 1460.0957 1463.8253 1466.9782 1485.1565 1493.7329 1525.4439 1552.3447 1568.4387 1581.0998 1586.5594 1602.0860 2941.2172 2948.0012 2960.1832 2977.0250 2978.1601 2986.1289 2990.0154 3015.1221 3032.5201 3069.4025 3076.7842 3083.6644 3084.8917 3091.9425 3093.2020 3104.4000 3118.4622 3140.5728 3154.6775 3167.6442 3174.0809 3177.7481 6.2973 5.9730 5.8588 7.0412 6.2418 4.1666 6.1771 6.2316 5.1070 6.6133 4.7483 4.2454 2.5139 4.3905 1.4368 3.6630 2.9954 4.4240 3.6744 4.4703 7.7834 3.0455 3.2783 4.0888 3.4020 3.5985 4.3995 6.0092 7.2380 5.8063 1.9233 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0.2665 0.1256 0.1486 0.1902 0.1702 0.1984 0.2895 0.4135 0.5780 0.4845 0.1779 0.8179 0.6837 0.4622 0.3525 0.4838 0.6162 0.6905 0.7918 0.7248 0.8382 0.5377 0.8149 0.7247 1.3454 1.1140 1.0707 0.7963 1.3226 1.5580 1.7031 1.9649 1.5253 0.9019 1.1048 0.6774 1.5227 0.5884 1.4529 2.1542 0.6826 0.6374 0.6667 1.2015 4.2070 1.9735 1.6455 1.9881 0.7727 1.9327 0.8058 1.3423 1.5282 2.8835 1.4125 1.8124 3.2065 1.9489 0.9999 1.3647 1.9144 1.7415 2.4378 1.5358 1.6392 1.2400 1.0746 0.8568 1.3746 2.1601 0.9039 1.3174 1.3244 1.6487 3.0898 1.4825 1.4256 1.1686 1.5236 1.7583 2.6328 1.4840 1.3352 1.5157 1.3083 1.4477 3.4511 9.3993 1.4313 5.2334 1.4438 3.3140 2.7164 1.3392 1.3365 1.3621 1.8228 1.3512 1.3901 1.3833 3.1996 1.4078 1.3968 6.7819 4.4848 13.9062 11.8976 9.3881 11.6251 11.5755 10.7232 5.4508 5.4700 5.5143 5.5646 5.5474 5.5948 5.4680 5.6880 5.9539 6.0952 6.1442 6.1401 6.1468 6.1888 6.1662 6.1992 6.2893 6.3109 6.3942 6.4737 6.4991 6.5468 0.1310 1.4488 1.5628 0.8095 0.0113 1.7804 0.4986 2.2873 3.4033 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11.1846 37.9087 15.0819 9.0236 6.6041 1.8823 9.0094 6.4503 3.0987 16.0857 17 16 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.11 -0.05 -0.02 0.04 -0.06 -0.07 0.08 0.20 0.12 -0.01 -0.16 -0.07 0.05 0.04 -0.02 0.03 -0.01 -0.02 0.00 0.03 0.04 0.05 0.03 0.01 0.05 0.00 -0.01 0.04 0.02 -0.03 0.08 0.17 0.00 0.01 -0.09 -0.07 0.03 -0.02 -0.04 0.02 -0.07 -0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.03 0.02 -0.05 -0.05 0.04 0.07 0.10 0.08 0.22 0.13 0.00 -0.04 -0.03 -0.02 0.00 0.02 0.04 0.02 0.01 0.04 0.04 0.03 0.04 -0.03 -0.03 -0.06 0.00 0.03 0.03 -0.06 -0.07 -0.10 -0.03 0.01 -0.06 0.02 0.07 -0.14 -0.03 0.03 -0.10 0.02 0.08 -0.13 -0.01 0.06 0.06 0.06 -0.11 0.01 -0.09 -0.04 0.08 0.18 0.01 0.11 0.23 -0.08 0.00 -0.13 -0.02 0.01 -0.11 -0.12 0.04 0.01 0.02 0.05 0.04 -0.09 0.04 0.06 0.09 0.02 0.02 0.18 0.05 0.17 0.21 0.11 0.32 0.14 -0.02 -0.04 -0.03 0.05 0.07 0.05 0.06 0.04 0.02 0.04 -0.06 -0.07 0.00 -0.08 -0.07 0.06 -0.07 -0.09 -0.03 0.04 0.08 -0.17 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