Gaussian 09 GINC-KIMIK2025 CBGUSER 000297043 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 357.7078999999997 0 1 AuxInfo=1/0/N:19,15,26,22,23,17,18,20,21,24,25,7,8,9,10,13,16,27,14,12,11,6,1,5,3,4,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,21.3,27.1/rA:53ClO1NNNCCCCCC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s2s5s6;s3;s4s5;s4;s12;s12;s14;s14;s15;s16;s16;s17;s18;s20;s21;s22s23;s1s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s5;s15;s15;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14248.inp" -scrdir="/scratch/" chk=000297043.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297043 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 16 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 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 11 9 10 12 6 13 14 11 13 39 7 8 11 9 28 29 10 30 31 32 33 34 35 15 16 36 37 38 17 18 19 40 41 20 21 22 42 23 43 44 45 46 24 47 25 48 26 49 26 50 27 51 27 52 53 1.7289 1.2121 1.5022 1.5055 1.5104 1.5098 1.5054 1.4289 1.3972 1.4827 1.0095 1.5387 1.5398 1.559 1.536 1.1154 1.1061 1.5365 1.1056 1.1108 1.1158 1.1115 1.1116 1.1153 1.5503 1.5219 1.1272 1.117 1.1179 1.41 1.4137 1.5245 1.1084 1.1096 1.4039 1.4045 1.3971 1.0866 1.3918 1.0946 1.0983 1.0948 1.097 1.3978 1.0894 1.3963 1.0935 1.3959 1.0901 1.4004 1.0903 1.3955 1.0891 1.3966 1.0891 1.0865 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 9 9 10 6 6 13 11 11 13 4 4 4 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 3 3 3 7 7 32 3 3 3 8 8 34 2 2 5 3 3 3 15 15 16 4 4 4 5 5 37 4 4 17 12 12 12 19 19 40 12 12 20 14 14 22 14 14 23 15 15 15 44 44 45 16 16 24 16 16 25 17 17 26 18 18 26 20 20 27 21 21 27 22 22 23 1 1 24 3 3 3 4 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 12 13 14 14 13 39 39 7 8 11 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 5 6 6 15 16 36 16 36 36 5 37 38 37 38 38 17 18 18 19 40 41 40 41 41 20 21 21 22 42 42 23 43 43 44 45 46 45 46 46 24 47 47 25 48 48 26 49 49 26 50 50 27 51 51 27 52 52 23 53 53 24 25 25 108.966 111.8946 109.9701 109.5344 120.9395 117.7737 112.9153 124.7436 121.4049 109.086 114.0939 103.486 111.0117 110.0968 108.7887 111.3168 108.842 110.7077 109.5876 110.2848 105.9445 110.9501 110.9804 109.9286 109.9985 108.8946 105.9481 109.3992 112.5461 108.93 109.7761 108.8037 107.2989 109.4355 108.922 112.4525 108.9915 109.8824 107.0748 123.0516 128.8805 108.0452 112.728 109.6071 110.0544 108.9222 106.794 108.6227 104.4575 107.9194 113.3599 111.6646 110.0914 109.296 121.658 118.8702 119.2325 114.551 109.2453 107.9662 109.6381 109.438 105.6114 118.9708 121.4021 119.6131 119.8554 121.1659 118.9783 120.0193 119.9833 119.9898 111.3669 111.3178 111.472 107.968 106.9228 107.581 120.5 120.2688 119.2311 120.521 119.2803 120.1971 120.8069 119.3286 119.8641 120.6957 119.55 119.754 118.6429 120.6712 120.6859 118.6528 120.7142 120.6329 119.3891 120.4024 120.2084 118.9581 118.9719 122.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 12 12 12 9 9 9 12 12 12 9 9 9 10 10 10 13 13 13 14 14 14 6 6 6 14 14 14 6 6 13 13 13 13 39 39 11 11 11 39 39 39 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 4 4 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 3 16 16 16 36 36 36 3 3 15 15 36 36 4 4 18 18 4 4 17 17 12 12 12 40 40 40 41 41 41 12 12 21 21 12 12 20 20 14 14 42 42 14 14 43 43 16 16 47 47 16 16 48 48 17 17 49 49 18 18 50 50 20 20 51 51 21 21 52 52 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 11 11 11 11 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 7 32 33 7 32 33 8 34 35 8 34 35 15 16 36 15 16 36 7 8 11 7 8 11 5 37 38 5 37 38 17 18 17 18 2 6 2 6 4 37 38 4 37 38 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 2 5 2 5 2 5 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 19 40 41 19 40 41 19 40 41 20 21 20 21 20 21 22 42 22 42 23 43 23 43 44 45 46 44 45 46 44 45 46 24 47 24 47 25 48 25 48 26 49 26 49 26 50 26 50 27 51 27 51 27 52 27 52 23 53 23 53 22 53 22 53 1 25 1 25 1 24 1 24 63.6633 -58.6527 -177.5182 -174.512 63.172 -55.6935 -64.0107 176.9267 58.4034 173.0048 53.9421 -64.5811 52.7566 174.2529 -66.3468 174.003 -64.5008 54.8995 129.8967 -105.3281 12.7105 -87.9984 36.7768 154.8155 -10.3045 -129.2551 109.5489 -153.7623 87.2872 -33.9088 -139.4604 46.2037 -0.3221 -174.6579 -177.0157 4.5787 -8.0044 173.59 3.3893 119.7684 -118.6371 -166.0361 -49.6571 71.9374 178.3731 57.4821 -58.5775 51.8142 -69.0768 174.8636 -68.7116 170.3975 54.3379 -175.6662 61.7165 -55.1588 -51.9229 -174.5402 68.5844 69.3741 -53.2433 -170.1186 171.2072 -10.5096 54.7323 -126.9845 -67.1228 111.1604 -57.7194 66.2393 -176.6162 62.7335 -173.3079 -56.1634 178.9893 -57.052 60.0925 58.0958 177.1155 -65.8407 -178.7197 -59.7 57.3438 -63.0225 55.9973 173.041 57.2688 -66.1553 179.46 -64.6151 171.9608 57.576 178.2506 54.8264 -59.5583 143.2472 -38.117 -92.9949 85.6409 22.9708 -158.3934 -174.0483 6.1761 0.2676 -179.508 174.461 -4.5337 -0.0145 -179.0092 -49.7544 -170.3022 69.5708 73.4589 -47.0889 -167.2159 -171.1416 68.3107 -51.8164 178.5693 -1.3415 -0.0914 179.9978 -178.6513 1.8105 -0.024 -179.5623 -0.4017 179.8112 179.3788 -0.4083 -0.1105 -179.9046 178.8842 -0.9099 0.1015 -179.9266 -179.9868 -0.0149 0.1249 -179.9237 179.6589 -0.3897 0.2762 -179.8266 -179.9379 -0.0406 -0.0183 -179.9158 179.7754 -0.1221 179.9425 0.0028 -0.0294 -179.9691 179.9448 -0.1155 -0.0066 179.9331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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= 23871 NPrTT= 119960 LenC2= 20115 LenP2D= 61844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.71D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00277 0.00373 0.00440 0.00475 0.00670 0.00683 0.00760 0.00838 0.01018 0.01260 0.01542 0.01670 0.01720 0.01876 0.02009 0.02045 0.02055 0.02079 0.02092 0.02106 0.02110 0.02111 0.02129 0.02132 0.02135 0.02136 0.02138 0.02141 0.02150 0.02179 0.02481 0.03216 0.03486 0.03577 0.03900 0.04251 0.04453 0.04768 0.04855 0.04959 0.05002 0.05177 0.05491 0.05564 0.05628 0.05780 0.05814 0.06323 0.06436 0.07010 0.07307 0.08310 0.08425 0.08444 0.08545 0.08833 0.08878 0.09004 0.09459 0.09651 0.11043 0.12452 0.12706 0.14398 0.15561 0.15743 0.15973 0.15996 0.15999 0.16000 0.16000 0.16002 0.16005 0.16009 0.16029 0.16079 0.16090 0.16268 0.16877 0.17485 0.19096 0.19838 0.21646 0.21973 0.21984 0.21999 0.22697 0.22895 0.23304 0.23855 0.24431 0.24766 0.24998 0.25310 0.25428 0.26307 0.27254 0.27623 0.28117 0.28399 0.28988 0.29483 0.29620 0.30017 0.30432 0.30845 0.30977 0.31237 0.31466 0.31646 0.31860 0.31979 0.32026 0.32155 0.32210 0.32579 0.32664 0.32756 0.32884 0.33024 0.33034 0.33073 0.33386 0.33970 0.34066 0.34260 0.34323 0.34428 0.34780 0.34801 0.34872 0.34894 0.34914 0.35229 0.35333 0.39496 0.40513 0.41722 0.41761 0.42279 0.43346 0.44107 0.45183 0.45221 0.45629 0.45907 0.46039 0.46271 0.46483 0.48222 0.51780 0.91541 RFO step: Lambda=-9.17382639D-08. 1 2 0.00089368 0.00000050 0.00000059 0.00000050 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 3.45479 2.38469 2.81590 2.82241 2.82748 2.82483 2.78815 2.65556 2.61115 2.75965 1.92664 2.95091 2.95153 2.93456 2.91484 2.08359 2.09125 2.91060 2.09112 2.08351 2.10776 2.08305 2.08516 2.10777 2.95411 2.89699 2.12161 2.10294 2.10303 2.70567 2.70502 2.91617 2.09155 2.09235 2.67715 2.67959 2.66373 2.06777 2.66186 2.06321 2.08683 2.08877 2.08616 2.67110 2.07331 2.66879 2.06983 2.66855 2.07177 2.67192 2.07173 2.65988 2.06723 2.66112 2.06760 2.06840 1.89640 1.98480 1.93498 1.96774 2.23319 2.08221 2.00451 2.12783 2.15084 1.96273 1.96439 1.78157 1.94196 1.90158 1.90344 1.97898 1.90252 1.90436 1.89565 1.90990 1.86928 1.97126 1.90476 1.90377 1.91254 1.89969 1.86905 1.93070 1.93983 1.91128 1.91910 1.87715 1.88410 1.93694 1.89938 1.93096 1.89439 1.92008 1.88071 2.18966 2.21327 1.88026 1.97401 1.93582 1.91773 1.91071 1.84800 1.87299 1.79064 1.94966 1.94988 1.94497 1.94607 1.88311 2.08515 2.15030 2.04773 2.01459 1.90580 1.86255 1.92048 1.90614 1.84609 2.09198 2.12166 2.06809 2.11432 2.10479 2.06407 2.10745 2.11171 2.06403 1.94541 1.92614 1.94002 1.89063 1.87713 1.88228 2.11776 2.08842 2.07697 2.11427 2.06859 2.10017 2.11247 2.07568 2.09504 2.11961 2.07058 2.09299 2.06862 2.11121 2.10334 2.07227 2.10954 2.10137 2.06480 2.10926 2.10913 2.07832 2.07951 2.12533 1.11470 -1.02240 -3.10253 -3.00453 1.14155 -0.93858 -1.12170 3.07798 1.01483 2.96816 0.88467 -1.17849 0.87160 3.02603 -1.18917 3.01452 -1.11424 0.95374 2.04585 -2.02730 0.01074 -1.10687 1.10317 3.14121 -0.00843 -2.09368 2.07821 -3.13997 1.05797 -1.05332 -3.13674 0.00668 -0.00691 3.13650 -3.13634 0.00439 0.00168 -3.14078 0.00223 2.09074 -2.08708 -3.13574 -1.04723 1.05814 2.98630 0.87245 -1.16346 0.76428 -1.34957 2.89771 -1.33491 2.83443 0.79853 -2.98445 1.16688 -0.86968 -0.76334 -2.89519 1.35144 1.33474 -0.79711 -2.83367 3.13185 -0.00887 1.05300 -2.08772 -1.06977 2.07270 -0.95275 1.19642 -3.03938 1.16495 -2.96906 -0.92167 -3.08310 -0.93393 1.11347 0.95620 3.04269 -1.18664 3.08368 -1.11302 0.94085 -1.16088 0.92560 2.97947 0.97674 -1.19714 3.09819 -1.19146 2.91784 0.92998 3.07774 0.90386 -1.08400 2.55392 -0.64660 -1.53890 1.54376 0.45906 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-0.00013 0.00007 -0.00002 -0.00003 0.00010 -0.00008 -0.00004 -0.00005 0.00006 0.00004 -0.00007 0.00004 -0.00002 -0.00006 -0.00001 -0.00003 -0.00002 0.00006 0.00007 0.00002 0.00007 -0.00010 -0.00005 0.00004 0.00002 0.00002 0.00001 -0.00004 -0.00016 0.00005 -0.00009 0.00006 0.00000 0.00015 -0.00003 -0.00003 0.00001 0.00001 0.00005 0.00000 -0.00012 0.00009 0.00004 0.00007 -0.00005 -0.00006 -0.00005 0.00000 0.00009 -0.00003 -0.00001 0.00004 0.00000 -0.00006 0.00006 -0.00002 0.00002 0.00000 0.00007 -0.00003 -0.00001 -0.00007 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00005 0.00006 -0.00001 -0.00003 0.00005 0.00001 -0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00004 -0.00002 -0.00004 -0.00003 0.00007 0.00012 0.00019 0.00014 0.00001 0.00008 0.00003 -0.00017 -0.00017 -0.00018 0.00003 0.00004 0.00003 -0.00053 -0.00053 -0.00037 -0.00067 -0.00067 -0.00051 0.00065 0.00072 0.00060 -0.00051 -0.00044 -0.00056 -0.00060 -0.00057 -0.00055 0.00046 0.00048 0.00050 0.00109 0.00108 -0.00014 -0.00015 -0.00007 0.00000 0.00025 0.00032 0.00036 0.00030 0.00034 0.00003 -0.00002 0.00002 -0.00011 -0.00027 -0.00020 -0.00019 -0.00035 -0.00027 -0.00012 -0.00028 -0.00020 0.00025 0.00034 0.00030 0.00024 0.00032 0.00029 0.00030 0.00038 0.00035 -0.00028 -0.00035 -0.00021 -0.00028 -0.00025 -0.00032 0.00003 -0.00003 0.00007 0.00012 0.00005 0.00016 0.00009 0.00002 0.00012 -0.00006 0.00000 0.00002 -0.00008 -0.00001 0.00001 -0.00011 -0.00004 -0.00003 0.00155 0.00160 0.00155 0.00155 0.00160 0.00154 0.00134 0.00140 0.00134 0.00069 0.00073 0.00057 0.00060 0.00068 0.00072 0.00001 -0.00003 0.00002 -0.00002 -0.00003 0.00002 -0.00004 0.00001 0.00015 0.00021 0.00022 0.00010 0.00015 0.00017 0.00018 0.00023 0.00025 -0.00006 -0.00004 -0.00009 -0.00007 0.00006 0.00007 0.00008 0.00010 0.00001 -0.00003 0.00005 0.00002 0.00003 0.00004 -0.00002 -0.00001 0.00005 0.00002 0.00003 0.00000 -0.00003 0.00002 -0.00005 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00007 3.45501 2.38471 2.81581 2.82242 2.82745 2.82479 2.78811 2.65548 2.61123 2.75960 1.92666 2.95090 2.95159 2.93453 2.91480 2.08359 2.09127 2.91061 2.09114 2.08353 2.10780 2.08306 2.08514 2.10779 2.95407 2.89705 2.12160 2.10288 2.10305 2.70569 2.70495 2.91619 2.09157 2.09236 2.67716 2.67960 2.66371 2.06782 2.66189 2.06323 2.08686 2.08878 2.08617 2.67115 2.07332 2.66882 2.06983 2.66863 2.07178 2.67194 2.07174 2.65988 2.06723 2.66113 2.06760 2.06841 1.89636 1.98465 1.93500 1.96779 2.23303 2.08230 2.00453 2.12781 2.15083 1.96263 1.96447 1.78156 1.94202 1.90166 1.90331 1.97905 1.90249 1.90433 1.89575 1.90982 1.86924 1.97121 1.90481 1.90381 1.91247 1.89973 1.86903 1.93064 1.93982 1.91125 1.91908 1.87721 1.88417 1.93696 1.89946 1.93086 1.89434 1.92012 1.88073 2.18968 2.21328 1.88022 1.97385 1.93588 1.91763 1.91077 1.84800 1.87314 1.79061 1.94962 1.94989 1.94498 1.94611 1.88311 2.08503 2.15039 2.04777 2.01465 1.90575 1.86249 1.92043 1.90613 1.84618 2.09195 2.12165 2.06813 2.11432 2.10473 2.06413 2.10743 2.11173 2.06403 1.94548 1.92612 1.94001 1.89056 1.87715 1.88229 2.11774 2.08842 2.07700 2.11426 2.06853 2.10024 2.11245 2.07565 2.09508 2.11962 2.07055 2.09301 2.06858 2.11124 2.10335 2.07223 2.10958 2.10138 2.06478 2.10930 2.10911 2.07828 2.07948 2.12540 1.11483 -1.02221 -3.10239 -3.00452 1.14163 -0.93855 -1.12188 3.07781 1.01465 2.96820 0.88470 -1.17846 0.87107 3.02550 -1.18954 3.01384 -1.11492 0.95323 2.04650 -2.02658 0.01134 -1.10737 1.10273 3.14064 -0.00903 -2.09425 2.07766 -3.13951 1.05845 -1.05282 -3.13564 0.00776 -0.00704 3.13636 -3.13641 0.00439 0.00193 -3.14046 0.00258 2.09104 -2.08674 -3.13571 -1.04725 1.05816 2.98618 0.87218 -1.16366 0.76409 -1.34992 2.89743 -1.33503 2.83416 0.79832 -2.98420 1.16722 -0.86937 -0.76310 -2.89487 1.35173 1.33504 -0.79673 -2.83332 3.13156 -0.00922 1.05279 -2.08800 -1.07003 2.07238 -0.95272 1.19639 -3.03931 1.16507 -2.96901 -0.92151 -3.08301 -0.93390 1.11359 0.95614 3.04269 -1.18662 3.08361 -1.11302 0.94085 -1.16100 0.92556 2.97943 0.97829 -1.19553 3.09974 -1.18992 2.91944 0.93153 3.07908 0.90525 -1.08266 2.55461 -0.64588 -1.53833 1.54437 0.45974 -2.74074 -3.13861 0.00338 0.00128 -3.13992 3.13869 -0.00238 -0.00113 3.14098 -1.01057 -3.11214 1.08344 1.15560 -0.94598 -3.03358 -3.10834 1.07327 -1.01434 3.07996 -0.06942 -0.00453 3.12927 -3.08257 0.07780 0.00090 -3.12191 -0.00057 3.14132 3.14064 -0.00066 0.00029 -3.14094 3.14137 0.00015 0.00248 3.13703 -3.13137 0.00318 0.00464 -3.13785 3.12711 -0.01537 -0.00032 -3.14154 3.14097 -0.00025 0.00046 -3.14151 -3.14151 -0.00028 3.13758 0.00332 0.00299 -3.13127 -3.14108 -0.00682 0.00140 3.13566 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000012 0.005237 0.000894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.662714e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 11 9 10 12 6 13 14 11 13 39 7 8 11 9 28 29 10 30 31 32 33 34 35 15 16 36 37 38 17 18 19 40 41 20 21 22 42 23 43 44 45 46 24 47 25 48 26 49 26 50 27 51 27 52 53 1.8282 1.2619 1.4901 1.4936 1.4962 1.4948 1.4754 1.4053 1.3818 1.4603 1.0195 1.5616 1.5619 1.5529 1.5425 1.1026 1.1066 1.5402 1.1066 1.1025 1.1154 1.1023 1.1034 1.1154 1.5632 1.533 1.1227 1.1128 1.1129 1.4318 1.4314 1.5432 1.1068 1.1072 1.4167 1.418 1.4096 1.0942 1.4086 1.0918 1.1043 1.1053 1.1039 1.4135 1.0971 1.4123 1.0953 1.4121 1.0963 1.4139 1.0963 1.4075 1.0939 1.4082 1.0941 1.0946 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 9 9 10 6 6 13 11 11 13 4 4 4 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 3 3 3 7 7 32 3 3 3 8 8 34 2 2 5 3 3 3 15 15 16 4 4 4 5 5 37 4 4 17 12 12 12 19 19 40 12 12 20 14 14 22 14 14 23 15 15 15 44 44 45 16 16 24 16 16 25 17 17 26 18 18 26 20 20 27 21 21 27 22 22 23 1 1 24 3 3 3 4 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 12 13 14 14 13 39 39 7 8 11 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 5 6 6 15 16 36 16 36 36 5 37 38 37 38 38 17 18 18 19 40 41 40 41 41 20 21 21 22 42 42 23 43 43 44 45 46 45 46 46 24 47 47 25 48 48 26 49 49 26 50 50 27 51 51 27 52 52 23 53 53 24 25 25 108.6555 113.7208 110.8662 112.7431 127.9521 119.3018 114.8501 121.9157 123.2338 112.456 112.5511 102.0764 111.2663 108.9522 109.059 113.3871 109.0061 109.1116 108.6126 109.4294 107.1019 112.9449 109.1344 109.0779 109.5804 108.8443 107.0884 110.6208 111.1443 109.5084 109.9561 107.5527 107.9509 110.9787 108.8266 110.6356 108.5407 110.0122 107.7569 125.4582 126.811 107.7308 113.1022 110.9145 109.8776 109.4755 105.8826 107.3142 102.5959 111.7071 111.72 111.4383 111.5013 107.894 119.4705 123.2032 117.3263 115.4273 109.1942 106.716 110.0356 109.2135 105.773 119.8614 121.562 118.493 121.1418 120.5954 118.2627 120.7477 120.9919 118.2604 111.4636 110.3599 111.1547 108.3249 107.5516 107.847 121.3388 119.6578 119.0019 121.139 118.5212 120.331 121.0353 118.9278 120.0369 121.4447 118.6356 119.9196 118.5231 120.9633 120.5123 118.7323 120.8679 120.3999 118.3041 120.8519 120.844 119.079 119.1472 121.7725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 12 12 12 9 9 9 12 12 12 9 9 9 10 10 10 13 13 13 14 14 14 6 6 6 14 14 14 6 6 13 13 13 13 39 39 11 11 11 39 39 39 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 4 4 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 3 16 16 16 36 36 36 3 3 15 15 36 36 4 4 18 18 4 4 17 17 12 12 12 40 40 40 41 41 41 12 12 21 21 12 12 20 20 14 14 42 42 14 14 43 43 16 16 47 47 16 16 48 48 17 17 49 49 18 18 50 50 20 20 51 51 21 21 52 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 11 11 11 11 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 7 32 33 7 32 33 8 34 35 8 34 35 15 16 36 15 16 36 7 8 11 7 8 11 5 37 38 5 37 38 17 18 17 18 2 6 2 6 4 37 38 4 37 38 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 2 5 2 5 2 5 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 19 40 41 19 40 41 19 40 41 20 21 20 21 20 21 22 42 22 42 23 43 23 43 44 45 46 44 45 46 44 45 46 24 47 24 47 25 48 25 48 26 49 26 49 26 50 26 50 27 51 27 51 27 52 27 52 23 53 23 53 22 53 22 53 1 25 1 25 1 24 1 63.8678 -58.5792 -177.762 -172.1468 65.4061 -53.7767 -64.2689 176.3555 58.1456 170.0633 50.6876 -67.5223 49.9391 173.3786 -68.1347 172.719 -63.8415 54.6453 117.2187 -116.1555 0.6154 -63.4187 63.2071 179.9781 -0.4832 -119.9588 119.0729 -179.9069 60.6175 -60.3508 -179.7217 0.3825 -0.3957 179.7085 -179.6992 0.2514 0.0961 -179.9533 0.1277 119.7906 -119.5807 -179.6646 -60.0016 60.627 171.1021 49.9877 -66.6613 43.7898 -77.3247 166.0263 -76.4844 162.4011 45.7521 -170.9965 66.8572 -49.8288 -43.7359 -165.8822 77.4317 76.4752 -45.6711 -162.3572 179.4417 -0.508 60.3324 -119.6173 -61.2934 118.7569 -54.5887 68.5497 -174.1434 66.7468 -170.1148 -52.8079 -176.6485 -53.51 63.7969 54.7863 174.3331 -67.9892 176.6821 -63.7711 53.9066 -66.5137 53.0331 170.7108 55.9633 -68.5908 177.5133 -68.2659 167.18 53.2841 176.3413 51.7872 -62.1087 146.3288 -37.0475 -88.1727 88.451 26.3022 -157.0741 -179.8299 0.1954 0.072 -179.9028 179.8351 -0.1379 -0.0628 179.9642 -57.9099 -178.3245 62.0635 66.2053 -54.2093 -173.8213 -178.1051 61.4802 -58.1318 176.4724 -3.9751 -0.2543 179.2982 -176.6215 4.4536 0.0469 -178.8779 -0.0329 179.9861 179.9424 -0.0386 0.0148 -179.9646 179.9884 0.009 0.1395 179.7375 -179.4159 0.1822 0.2675 -179.7864 179.173 -0.8808 -0.0173 -179.9962 179.9635 -0.0154 0.0264 -179.9948 -179.9945 -0.0156 179.7719 0.1897 0.172 -179.4103 -179.972 -0.39 0.0816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.7078999999997 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11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 3.6063 1.2946 -0.1948 3.8366 -161.2014 -168.6089 -165.9903 -2.1182 13.2597 3.0880 4.0655 -3.3420 -0.7234 -2.1182 13.2597 3.0880 252.0500 7.2166 -21.4887 84.3478 135.6205 39.6833 58.6511 36.3882 -13.3058 -6.0886 -12475.9512 -3730.6273 -1833.9650 -534.0985 470.0726 -401.5975 319.2871 171.5679 284.9109 -2547.5989 -2399.8133 -932.1544 189.0670 129.7266 -131.3058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.7078999999997 AuxInfo=1/0/N:19,15,26,22,23,17,18,20,21,24,25,7,8,9,10,13,16,27,14,12,11,6,1,5,3,4,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,21.3,27.1/rA:53ClO1NNNCCCCCC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s2s5s6;s3;s4s5;s4;s12;s12;s14;s14;s15;s16;s16;s17;s18;s20;s21;s22s23;s1s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s5;s15;s15;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2596270 0.0887876 0.0772599 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= 307 308 308 309 310 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 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= 23871 NPrTT= 119960 LenC2= 19987 LenP2D= 61319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 7.43D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 304 304 305 306 307 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1551.40321413532 -1551.41248655863 -0.009272423305 -1551.75625184866 -0.343765290037 -1551.45660252821 0.299649320456 -1551.87169810485 -0.415095576642 -1551.90195009091 -0.030251986058 -1551.90470351708 -0.002753426173 -1551.90483056983 -0.000127052749 -1551.90484289417 -0.000012324342 -1551.90511628034 -0.000273386167 -1551.90512809210 -0.000011811762 -1551.90512334666 0.000004745438 -1551.90512954127 -0.000006194605 -1551.90512970394 -0.000000162676 -1551.90512970881 -0.000000004869 -1551.90512970927 -0.000000000457 -1551.90512970936 -0.000000000087 -1551.90512970935 0.000000000005 -1551.90512971 18 1.545880392545e+03 -8.852545598332e+03 3.145014781138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 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. 1.41884392e+00 5.09336303e-01 -7.66206478e-02 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 8 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 1 1 1 1 -0.027611942 -0.029381627 0.022179246 -0.052123826 0.050678481 -0.002041969 -0.004488339 0.013218171 0.001140448 0.000436206 0.007892727 0.024257535 0.003967161 -0.033299863 -0.015430034 0.012387049 0.002329577 -0.004675013 -0.005827707 -0.001181130 -0.009162829 -0.005341298 -0.008148140 0.004053323 -0.004410899 -0.003845816 -0.007477184 -0.004575315 -0.006224132 0.000567364 0.055475401 -0.039259983 0.007001998 0.005396363 -0.000185180 0.002463870 0.000650960 0.002739839 -0.003159410 0.000562401 0.021050457 -0.007696300 -0.000880088 0.009782764 -0.002893292 0.006384419 0.012107655 -0.001395374 0.003084019 0.003046299 0.001917323 -0.007069526 0.000711552 -0.004394012 0.001301393 -0.006514712 -0.002171158 -0.001133146 0.002849521 -0.000701600 0.007149680 -0.003503898 -0.005207862 0.007139830 -0.004087883 0.006413130 -0.006417103 -0.006256912 -0.004840017 -0.005348676 0.004885321 0.001738559 0.003114977 -0.004716627 -0.001440324 0.002335825 -0.011315849 -0.000102911 0.012610615 0.013301762 -0.010109061 -0.004284009 0.011175536 0.001906194 0.000691290 0.001425777 0.002261615 0.001197383 0.002425995 0.000903193 -0.000415496 0.004458866 -0.000924623 -0.002059228 -0.002245665 0.000812132 0.002657385 -0.001253219 0.005092578 0.003004396 0.001864374 -0.003916730 -0.001492012 -0.000144239 -0.003127689 0.000866071 -0.003869422 -0.000893812 -0.001664469 -0.000261633 0.006018350 -0.002199839 0.002578075 -0.004331557 -0.000555641 0.009074882 0.003368453 -0.001532073 0.000152382 0.000846160 0.001424822 -0.000055290 0.001360099 0.003369044 0.001856978 0.001640653 0.004011951 -0.005212349 0.002207388 0.004376340 -0.000662684 0.000304511 -0.001686796 0.001561890 -0.006535310 -0.003058160 -0.003019675 0.001298549 0.000076096 0.004916833 -0.000055137 0.001261545 0.001139001 0.000501734 0.002905958 -0.001457742 0.002525460 -0.002222939 -0.002060645 -0.002517881 -0.003031079 0.000196009 0.002104184 0.000042730 -0.003530556 0.000511549 0.001548297 -0.005725853 -0.000194507 0.055475401 0.010503385 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1551.92933996602 -1551.92934693782 -0.000006971794 -1551.92934689977 0.000000038051 -1551.92934696269 -0.000000062919 -1551.92934696643 -0.000000003745 -1551.92934696727 -0.000000000835 -1551.92934696743 -0.000000000160 -1551.92934696740 0.000000000021 -1551.92934697 8 1.545051513507e+03 -8.789351620394e+03 3.113726172455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 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 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-0.019386 -0.010400 0.041822 0.057796 0.072086 0.077572 0.080493 0.086188 0.090826 0.096217 0.096792 0.100662 0.103253 0.109048 0.112388 0.123872 0.128409 0.132210 0.136704 0.137051 0.139287 0.141065 0.144338 0.146468 0.153157 0.154935 0.156195 0.159198 0.161349 0.169565 0.170545 0.174150 0.176667 0.180281 0.186640 0.188693 0.192550 0.200726 0.207606 0.210318 0.216214 0.218718 0.221660 0.224068 0.229677 0.234151 0.242030 0.245476 0.251125 0.255144 0.265467 0.275252 0.278110 0.282285 0.285032 0.288717 0.291964 0.296199 0.299592 0.307201 0.309632 0.319312 0.323785 0.329326 0.338080 0.338986 0.343284 0.344148 0.348636 0.352660 0.358707 0.360379 0.366939 0.370860 0.375773 0.376873 0.379985 0.383380 0.394806 0.397668 0.403107 0.404284 0.409941 0.413820 0.416180 0.421729 0.423240 0.426698 0.430037 0.434851 0.443883 0.447530 0.450352 0.458864 0.465687 0.470531 0.477642 0.487268 0.488165 0.489487 0.502504 0.511300 0.511996 0.520687 0.532190 0.537826 0.548290 0.558712 0.565945 0.579535 0.584737 0.592800 0.601474 0.611399 0.618113 0.624739 0.626860 0.629607 0.640369 0.654495 0.657173 0.665615 0.688437 0.697210 0.703261 0.713987 0.737471 0.744053 0.754880 0.766866 0.781397 0.791569 0.801045 0.815693 0.841869 0.842398 0.856051 0.861501 0.883464 0.895741 0.900053 0.908697 0.914360 0.917638 0.951434 0.955119 0.956581 0.968161 0.978239 0.986349 0.996679 1.002064 1.025732 1.027602 1.035683 1.039844 1.042659 1.068819 1.070361 1.079668 1.087087 1.089656 1.111592 1.120304 1.128742 1.136202 1.149299 1.157759 1.164353 1.180971 1.187570 1.200344 1.206125 1.216154 1.227744 1.228457 1.240902 1.269920 1.277466 1.287507 1.322163 1.348923 1.367338 1.368257 1.416942 1.449858 1.487437 1.500507 1.519947 1.526368 1.617609 1.682142 1.760950 5.880415 5.911122 5.916175 8.810354 22.300913 22.324602 22.435282 22.509075 22.521331 22.549231 22.562907 22.568819 22.573031 22.582914 22.610262 22.627569 22.638803 22.645447 22.665231 22.678103 22.692512 22.693860 22.706148 22.719414 22.779555 22.785660 31.478469 31.575398 31.596870 41.575212 217.711656 137.016903 29.117142 22.044439 22.045848 22.048742 15.956124 15.959262 15.959274 15.956625 15.957440 15.958530 15.954763 15.954412 15.954595 15.957153 15.954608 15.956962 15.954022 15.955768 15.955688 15.955553 15.955573 15.954680 15.954561 15.957612 15.956044 15.957355 21.398067 20.479160 20.497463 20.497465 2.320991 2.045097 1.690353 1.973655 1.882562 1.594886 2.060846 1.660189 1.608072 1.454012 1.600792 1.640833 1.650837 1.743668 1.640482 1.651677 1.560062 1.390314 1.488131 1.493695 1.470077 1.569671 1.561975 1.383705 1.348849 1.354466 1.214734 1.380068 1.078493 1.308318 1.371583 1.445377 1.452688 1.093711 1.336889 1.238279 1.076944 1.243028 1.481152 1.281079 1.278867 1.413080 1.237561 1.386887 1.535387 1.946799 1.338066 1.142713 1.238403 1.417954 1.246228 1.328140 1.366703 1.423217 1.187621 1.257061 1.284065 1.383329 1.349629 1.469175 1.452808 1.667093 2.371528 1.404830 1.154630 1.864896 1.174980 2.067205 1.860426 1.548069 1.704340 1.380989 1.558612 1.371224 2.131474 1.591537 2.646123 1.355230 1.557838 1.434850 1.431781 1.406375 1.258977 1.282857 1.359318 1.343878 1.368571 1.448748 1.316017 1.279085 1.330344 1.285023 1.358006 1.373321 1.247502 1.288211 1.209946 1.153739 1.313304 1.440315 1.319033 1.398239 1.292447 1.367839 1.372687 1.357473 1.549298 1.535013 1.346730 1.528081 1.426006 1.406851 1.312179 1.325601 1.258524 1.438367 1.404618 1.523075 1.407810 1.331967 1.436207 1.549175 1.475544 1.547315 1.493206 1.341887 1.623179 1.512984 1.488247 1.442862 1.378487 1.385955 1.641072 1.618681 1.643353 1.857881 1.551528 1.716641 2.003157 1.585174 1.865402 1.494475 1.959385 1.644636 1.734164 1.796774 1.942316 1.638919 1.934980 1.694189 2.215311 1.802638 1.790627 2.146657 2.194490 2.226842 1.739975 2.026202 1.872183 1.849423 2.027740 1.856971 2.047578 2.263092 2.113082 1.854944 2.261309 2.203547 2.334819 2.020829 2.574654 2.220827 2.090434 1.887160 1.915844 2.349927 2.044015 1.997236 2.288233 2.305557 2.196793 1.893035 1.982579 2.063123 2.106315 2.192079 2.135154 2.388765 2.117402 2.948144 2.376791 2.275913 2.772765 2.387288 2.001920 2.152909 2.187352 2.537333 2.973132 2.568190 2.709618 2.362561 2.521576 2.325237 2.498591 2.548837 2.793267 2.470737 2.866959 2.715293 2.744984 2.570510 2.902989 2.722274 2.443862 2.715057 2.762070 2.810831 2.869791 2.923233 2.914031 2.932659 2.987470 2.934838 2.854203 2.949500 2.927278 2.972220 3.006375 3.048372 2.931197 3.064014 3.070189 2.929294 2.768149 2.809946 2.864634 2.995338 2.799535 2.774803 2.687519 2.696029 2.666792 2.742827 2.711258 2.750890 2.746426 2.791449 2.786660 2.875122 2.812885 2.797192 3.019779 2.779976 2.840764 2.862035 2.755551 2.829569 2.958717 2.861422 3.212536 3.445452 3.312900 2.989586 3.055056 4.310602 4.089940 5.183415 16.519605 16.515909 16.580580 34.858800 57.409162 57.406110 57.406529 57.409620 57.394273 57.405285 57.406103 57.409406 57.407075 57.406179 57.413378 57.400805 57.392939 57.395408 57.383116 57.396333 57.386109 57.398105 57.389460 57.395775 57.383862 57.383253 80.072690 80.071398 80.070337 105.841895 561.916999 1.545051513507D+03 PT15190.500S 2018-04-21T23:14:33.000+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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74381 1.22406 0.97423 1.01011 1.08528 0.92435 1.79586 1.79521 1.79804 0.22765 0.22752 0.22779 0.83845 0.83213 0.86271 0.80545 0.78119 0.86781 1.13241 0.85924 0.96943 0.83322 1.18132 1.14481 1.09499 0.33315 0.28155 0.38067 1.15953 0.83068 0.83339 0.83643 0.88958 1.16243 0.91832 0.09275 0.35591 0.06637 1.15928 0.83086 0.81470 0.81544 0.93060 0.93363 1.17528 0.11359 0.08219 0.38758 1.15917 0.83113 0.82445 0.71554 0.97381 0.98216 1.15515 0.13625 0.18270 0.43508 1.17438 0.81387 0.73066 0.54856 0.79471 0.85498 0.90715 -0.08242 0.03006 0.00894 1.17427 0.81401 0.72099 0.66893 0.88690 0.92464 0.85843 0.09966 0.19703 0.11806 1.17424 0.81403 0.71951 0.67466 0.86197 0.91360 0.90341 0.05216 0.19297 0.18367 1.17429 0.81415 0.72495 0.66681 0.84276 0.89607 0.90079 0.04428 0.18846 0.15311 1.17430 0.81412 0.72548 0.67422 0.88746 0.94771 0.80122 0.08194 0.22456 0.06956 1.17453 0.81392 0.79214 0.23300 0.83318 0.90165 0.76388 0.06632 0.13759 0.15774 1.17437 0.81397 0.72609 0.63926 0.79197 0.90172 0.89588 0.00739 0.12694 0.05555 1.17439 0.81424 0.73926 0.64973 0.87972 0.77904 0.92796 0.11261 0.08280 0.18013 1.17438 0.81402 0.76634 0.32334 0.88924 0.82582 0.86484 0.00273 -0.07221 -0.01054 1.17429 0.81416 0.72362 0.64037 0.91762 0.89122 0.85328 0.22660 0.14177 0.07617 1.17437 0.81386 0.75455 0.40559 0.87766 0.91359 0.80827 -0.05190 -0.26674 0.11247 1.17428 0.81408 0.74668 0.52531 0.87324 0.92944 0.85002 0.18632 0.06274 0.21299 1.17430 0.81403 0.75033 0.50009 0.87645 0.92556 0.84462 0.22005 0.03997 0.18794 1.17420 0.81436 0.72419 0.68594 0.93134 0.88708 0.90927 0.23263 0.15247 0.20578 1.17436 0.81400 0.75152 0.54689 0.88041 0.93944 0.81082 0.12558 0.23145 0.18357 1.17435 0.81395 0.75247 0.53514 0.90064 0.91885 0.81156 0.19249 0.04531 0.20090 1.17439 0.81408 0.75495 0.52333 0.85984 0.91990 0.83960 0.17857 0.00818 0.17150 1.17439 0.81408 0.75424 0.52678 0.85346 0.92829 0.83929 0.13236 0.06903 0.17360 1.17435 0.81404 0.75117 0.51113 0.90221 0.90253 0.82874 0.19506 -0.07800 0.20765 1.17434 0.81403 0.74974 0.52460 0.86917 0.95023 0.81588 0.00740 0.19711 0.13800 1.17435 0.81417 0.75171 0.51980 0.85394 0.93689 0.84266 0.09983 0.14629 0.11857 1.17438 0.81397 0.75365 0.61865 0.86716 0.89241 0.83744 0.05996 -0.01682 0.16213 0.51445 0.27940 0.51200 0.27275 0.51302 0.27571 0.50924 0.23388 0.50814 0.23943 0.51632 0.27253 0.51300 0.25551 0.50952 0.24614 0.51174 0.27842 0.51115 0.25018 0.51389 0.27430 0.49267 0.18924 0.51593 0.26684 0.51314 0.26077 0.52105 0.26514 0.51898 0.25996 0.51245 0.25560 0.51530 0.26665 0.51439 0.24496 0.51881 0.23491 0.51289 0.20963 0.51941 0.25481 0.51924 0.25208 0.51506 0.23251 0.51510 0.23130 0.51988 0.24828 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 O 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 H H H H -0.021661 -0.210800 -0.145389 -0.243157 -0.395440 0.219106 -0.462917 -0.490229 -0.405685 -0.400575 0.126035 -0.133139 -0.339886 0.422045 -0.459075 0.458272 -0.375113 -0.333338 -0.717258 -0.458022 -0.345670 -0.244339 -0.265520 -0.208891 -0.240504 -0.258201 -0.162923 0.206152 0.215245 0.211268 0.256886 0.252423 0.211156 0.231481 0.244339 0.209835 0.238672 0.211806 0.318092 0.217232 0.226083 0.213814 0.221060 0.231949 0.218047 0.240654 0.246281 0.277483 0.225778 0.228678 0.252424 0.253594 0.231840 0.00000 -10.01264 -9.99092 -9.96704 -9.96374 -9.95282 -9.93482 -9.91858 -9.91760 -9.91732 -9.91562 -9.91435 -9.91202 -9.90967 -9.90399 -9.90294 -9.90286 -9.90144 -9.90130 -9.89896 -9.89813 -9.89400 -9.87965 -9.17663 -7.00230 -6.98870 -6.98839 -0.96474 -0.90984 -0.84654 -0.83682 -0.80500 -0.76769 -0.76034 -0.73816 -0.70693 -0.68842 -0.68608 -0.67809 -0.66975 -0.66611 -0.64800 -0.60929 -0.59810 -0.57469 -0.56548 -0.55798 -0.54275 -0.53844 -0.52703 -0.51346 -0.49684 -0.48431 -0.46141 -0.45749 -0.45063 -0.44361 -0.43959 -0.42740 -0.42035 -0.41510 -0.40905 -0.40199 -0.39888 -0.39416 -0.38789 -0.38529 -0.38367 -0.37646 -0.37165 -0.36329 -0.35954 -0.35540 -0.35088 -0.34613 -0.33758 -0.33510 -0.32913 -0.32349 -0.31587 -0.31035 -0.30997 -0.30868 -0.30358 -0.29510 -0.29472 -0.28778 -0.28379 -0.27395 -0.26396 -0.25649 -0.23531 -0.23243 -0.22251 -0.21535 -0.21196 -0.17124 -0.16856 -0.04749 -0.04363 -0.03500 -0.03310 -0.01939 -0.01040 0.04182 0.05780 0.07209 0.07757 0.08049 0.08619 0.09083 0.09622 0.09679 0.10066 0.10325 0.10905 0.11239 0.12387 0.12841 0.13221 0.13670 0.13705 0.13929 0.14106 0.14434 0.14647 0.15316 0.15493 0.15619 0.15920 0.16135 0.16956 0.17055 0.17415 0.17667 0.18028 0.18664 0.18869 0.19255 0.20073 0.20761 0.21032 0.21621 0.21872 0.22166 0.22407 0.22968 0.23415 0.24203 0.24548 0.25112 0.25514 0.26547 0.27525 0.27811 0.28229 0.28503 0.28872 0.29196 0.29620 0.29959 0.30720 0.30963 0.31931 0.32379 0.32933 0.33808 0.33899 0.34328 0.34415 0.34864 0.35266 0.35871 0.36038 0.36694 0.37086 0.37577 0.37687 0.37999 0.38338 0.39481 0.39767 0.40311 0.40428 0.40994 0.41382 0.41618 0.42173 0.42324 0.42670 0.43004 0.43485 0.44388 0.44753 0.45035 0.45886 0.46569 0.47053 0.47764 0.48727 0.48816 0.48949 0.50250 0.51130 0.51200 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0.14309 1.17430 0.81412 0.74427 0.54591 0.89229 0.92087 0.82589 0.12549 0.05282 0.27687 1.17430 0.81412 0.74795 0.51151 0.91708 0.90488 0.81715 0.16082 0.04280 0.25043 1.17423 0.81438 0.72298 0.69529 0.92345 0.88003 0.90567 0.22559 0.15544 0.20542 1.17438 0.81403 0.75074 0.56211 0.88983 0.92815 0.79572 0.09912 0.22866 0.20404 1.17438 0.81397 0.75216 0.54899 0.91909 0.90505 0.79068 0.19349 0.05395 0.20436 1.17442 0.81410 0.75429 0.53676 0.92369 0.90668 0.77150 0.13192 0.00900 0.21432 1.17442 0.81409 0.75406 0.54301 0.91506 0.91484 0.77230 0.05530 0.08300 0.23724 1.17438 0.81408 0.75218 0.52535 0.91898 0.89050 0.80748 0.18631 -0.06455 0.20431 1.17437 0.81406 0.75096 0.53608 0.87588 0.94196 0.80065 -0.03025 0.19221 0.17664 1.17437 0.81421 0.75015 0.52924 0.89587 0.92315 0.79935 0.00451 0.14864 0.22765 1.17452 0.81398 0.75027 0.65550 0.84850 0.86702 0.81346 0.02206 -0.01723 0.18557 0.51451 0.24435 0.51264 0.28050 0.51258 0.27868 0.51455 0.24175 0.50974 0.24964 0.51942 0.26555 0.51622 0.25248 0.50954 0.24702 0.51338 0.28024 0.51342 0.25364 0.51335 0.25318 0.48746 0.18848 0.51595 0.26677 0.51400 0.26060 0.52024 0.25064 0.51857 0.24683 0.51113 0.26199 0.51092 0.27529 0.51151 0.24798 0.51506 0.24402 0.51148 0.21668 0.51681 0.26261 0.51685 0.26157 0.51195 0.23550 0.51204 0.23531 0.51594 0.25608 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 O 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 H H H H -0.066722 -0.248113 -0.141909 -0.269313 -0.370624 0.279409 -0.489126 -0.489445 -0.389221 -0.393319 0.082837 -0.123085 -0.339867 0.407960 -0.454244 0.442972 -0.372837 -0.341047 -0.702464 -0.446776 -0.356111 -0.236663 -0.263305 -0.209004 -0.232565 -0.267137 -0.113643 0.241140 0.206856 0.208743 0.243703 0.240612 0.215027 0.231298 0.243439 0.206386 0.232939 0.233466 0.324060 0.217283 0.225393 0.229122 0.234601 0.226878 0.213788 0.240511 0.240916 0.271845 0.220583 0.221587 0.252549 0.252654 0.227984 0.00000 1.56932514e+00 6.69941876e-01 -2.57823533e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9888 1.7028 -0.6553 4.3863 -158.6762 -173.0608 -168.7755 -2.2326 13.0041 2.9762 8.1613 -6.2233 -1.9380 -2.2326 13.0041 2.9762 329.0830 -1.6828 -23.7030 82.0880 155.1680 15.3297 57.0212 44.1061 -19.6982 4.1648 -13019.2929 -3862.8380 -1741.9752 -687.7690 506.7058 -439.3209 217.3094 212.6655 179.0029 -2719.1196 -2602.3783 -946.5819 216.3932 108.5019 -98.6599 0 -1551.929347 5.972E-9 1.716E-5 6.0677338,-4.6268789,-1.4408549,-1.6598733,9.6682428,2.2127453 C01 [X(C22H26Cl1N3O1)] 1.5693251 0.6699419 -0.2578235 @ -0.000040555 -0.000040677 0.000030145 -0.000006124 0.000012946 -0.000003833 0.000024687 0.000008425 -0.000020981 0.000062221 0.000009625 -0.000009948 0.000043084 -0.000035273 -0.000013293 0.000016600 -0.000015044 -0.000010088 -0.000028655 -0.000022200 0.000015856 -0.000005748 0.000003273 0.000008934 -0.000020699 -0.000001107 -0.000008890 0.000000481 0.000001423 0.000009603 -0.000048327 -0.000008762 -0.000000027 -0.000029551 0.000027350 -0.000008402 -0.000004079 0.000017131 0.000000690 -0.000084062 0.000003649 -0.000022869 0.000019627 -0.000002396 0.000003426 -0.000007722 -0.000033002 0.000005131 0.000011596 -0.000011378 0.000009729 0.000020208 0.000036301 0.000013833 -0.000011021 -0.000003738 0.000008475 0.000010355 0.000016743 -0.000013660 0.000013963 -0.000005884 -0.000006732 0.000014931 0.000028993 0.000018079 0.000003535 -0.000011842 -0.000000282 -0.000027279 -0.000014275 0.000012072 -0.000004164 -0.000025901 0.000003730 -0.000009548 -0.000024355 -0.000005743 0.000044054 0.000047551 -0.000032742 0.000012619 -0.000002119 0.000003589 0.000000779 0.000006129 -0.000008109 -0.000008681 0.000003039 0.000007317 -0.000001084 0.000000899 0.000010579 0.000000877 0.000010053 0.000007299 -0.000016199 -0.000004481 -0.000005013 0.000013382 0.000005064 0.000000252 -0.000005272 0.000006173 -0.000009921 0.000017518 -0.000006336 -0.000004463 -0.000015158 0.000001108 0.000006372 0.000001437 0.000000965 -0.000001996 0.000001436 0.000011571 0.000010381 0.000027492 -0.000002624 -0.000008860 0.000000174 -0.000005203 0.000006564 0.000007082 0.000026538 0.000008959 -0.000002866 0.000001244 -0.000004637 0.000005946 -0.000011338 -0.000006467 0.000005560 -0.000003063 -0.000008680 -0.000005856 -0.000009269 0.000003068 0.000000876 0.000002345 -0.000003442 0.000000783 0.000008682 -0.000000298 0.000005703 0.000009120 0.000006441 -0.000001687 0.000000427 0.000002197 -0.000000955 -0.000003609 -0.000001414 -0.000000738 -0.000000039 0.000004097 -0.000000974 -0.000002852 0.000003966 357.7078999999997 AuxInfo=1/0/N:19,15,26,22,23,17,18,20,21,24,25,7,8,9,10,13,16,27,14,12,11,6,1,5,3,4,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,21.3,27.1/rA:53ClO1NNNCCCCCC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s2s5s6;s3;s4s5;s4;s12;s12;s14;s14;s15;s16;s16;s17;s18;s20;s21;s22s23;s1s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s5;s15;s15;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000297043 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H26ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.7078999999997 0 1 AuxInfo=1/0/N:19,15,26,22,23,17,18,20,21,24,25,7,8,9,10,13,16,27,14,12,11,6,1,5,3,4,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,21.3,27.1/rA:53ClO1NNNCCCCCC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s2s5s6;s3;s4s5;s4;s12;s12;s14;s14;s15;s16;s16;s17;s18;s20;s21;s22s23;s1s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s5;s15;s15;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15256.inp" -scrdir="/scratch/" chk=000297043-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 000297043 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 16 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 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 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 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| 0.000305 0.000071 0.062447 0.020587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.047330e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2578.6445977244 330 764 330 102 102 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 C22H26ClN3O 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 0 357.7078999999997 AuxInfo=1/0/N:19,15,26,22,23,17,18,20,21,24,25,7,8,9,10,13,16,27,14,12,11,6,1,5,3,4,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,21.3,27.1/rA:53ClO1NNNCCCCCC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s2s5s6;s3;s4s5;s4;s12;s12;s14;s14;s15;s16;s16;s17;s18;s20;s21;s22s23;s1s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s5;s15;s15;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2596270 0.0887876 0.0772599 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= 23871 NPrTT= 119960 LenC2= 19987 LenP2D= 61319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 7.43D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 306 308 308 308 308 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1551.43630125792 -1551.37141713671 0.064884121217 -1551.76001420465 -0.388597067939 -1551.47175003993 0.288264164719 -1551.88350722701 -0.411757187084 -1551.92647805310 -0.042970826090 -1551.92889192643 -0.002413873325 -1551.92920108966 -0.000309163234 -1551.92924457632 -0.000043486656 -1551.92925335470 -0.000008778383 -1551.92927979813 -0.000026443434 -1551.92929541152 -0.000015613386 -1551.92929171440 0.000003697122 -1551.92929598563 -0.000004271233 -1551.92929616085 -0.000000175220 -1551.92929616380 -0.000000002947 -1551.92929616420 -0.000000000399 -1551.92929616421 -0.000000000010 -1551.92929616 18 1.545052058474e+03 -8.789352709821e+03 3.113726757459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349864 IEndB= 349864 NGot= 939524096 MDV= 939300103 LenX= 939300103 LenY= 939190762 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= 939523232 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= 730000000 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= 2.33D-14 1.00D-09 XBig12= 5.22D+02 1.14D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 1.33D+02 2.37D+00. 159 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 6.08D-01 8.90D-02. 159 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 3.61D-04 2.69D-03. 100 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 6.89D-08 2.64D-05. 9 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 1.01D-11 3.06D-07. 3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 4.22D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 748 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.542 6.508 287.705 7.885 10.150 187.974 530.113 20.134 556.866 15.123 33.661 314.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11862.100S 2018-04-22T00:04:14.000+02:00 -100.69758 -18.74632 -14.04561 -14.03128 -13.99102 -10.01263 -9.99092 -9.96702 -9.96374 -9.95282 -9.93482 -9.91857 -9.91759 -9.91732 -9.91561 -9.91435 -9.91201 -9.90967 -9.90399 -9.90294 -9.90284 -9.90143 -9.90130 -9.89896 -9.89814 -9.89400 -9.87965 -9.17661 -7.00229 -6.98868 -6.98837 -0.96473 -0.90984 -0.84653 -0.83681 -0.80499 -0.76768 -0.76034 -0.73815 -0.70693 -0.68842 -0.68607 -0.67809 -0.66975 -0.66611 -0.64800 -0.60929 -0.59810 -0.57469 -0.56547 -0.55797 -0.54276 -0.53843 -0.52703 -0.51346 -0.49683 -0.48431 -0.46141 -0.45748 -0.45062 -0.44360 -0.43958 -0.42740 -0.42034 -0.41510 -0.40904 -0.40199 -0.39887 -0.39416 -0.38789 -0.38529 -0.38367 -0.37646 -0.37165 -0.36329 -0.35954 -0.35540 -0.35087 -0.34613 -0.33758 -0.33509 -0.32913 -0.32349 -0.31587 -0.31035 -0.30996 -0.30868 -0.30358 -0.29510 -0.29472 -0.28777 -0.28379 -0.27395 -0.26396 -0.25648 -0.23530 -0.23243 -0.22251 -0.21534 -0.21195 -0.17124 -0.16856 -0.04748 -0.04363 -0.03500 -0.03309 -0.01939 -0.01040 0.04183 0.05782 0.07209 0.07758 0.08050 0.08622 0.09083 0.09622 0.09680 0.10067 0.10326 0.10906 0.11240 0.12387 0.12841 0.13222 0.13671 0.13706 0.13929 0.14108 0.14434 0.14647 0.15317 0.15494 0.15620 0.15921 0.16135 0.16957 0.17055 0.17415 0.17667 0.18028 0.18664 0.18870 0.19256 0.20072 0.20761 0.21032 0.21621 0.21872 0.22166 0.22408 0.22969 0.23415 0.24204 0.24550 0.25112 0.25516 0.26548 0.27527 0.27813 0.28232 0.28505 0.28872 0.29198 0.29621 0.29962 0.30722 0.30964 0.31933 0.32381 0.32932 0.33810 0.33898 0.34330 0.34416 0.34863 0.35267 0.35870 0.36038 0.36695 0.37087 0.37576 0.37690 0.37998 0.38339 0.39482 0.39767 0.40313 0.40430 0.40997 0.41391 0.41624 0.42178 0.42328 0.42671 0.43003 0.43486 0.44389 0.44753 0.45037 0.45886 0.46570 0.47054 0.47766 0.48729 0.48818 0.48949 0.50251 0.51130 0.51200 0.52071 0.53221 0.53786 0.54830 0.55874 0.56596 0.57953 0.58476 0.59282 0.60147 0.61141 0.61812 0.62477 0.62689 0.62961 0.64042 0.65450 0.65717 0.66559 0.68844 0.69726 0.70329 0.71401 0.73749 0.74406 0.75489 0.76690 0.78141 0.79160 0.80107 0.81570 0.84187 0.84240 0.85606 0.86151 0.88345 0.89575 0.90005 0.90869 0.91435 0.91764 0.95144 0.95512 0.95658 0.96815 0.97823 0.98634 0.99668 1.00207 1.02573 1.02760 1.03571 1.03988 1.04267 1.06883 1.07037 1.07968 1.08711 1.08968 1.11160 1.12031 1.12875 1.13621 1.14930 1.15776 1.16435 1.18097 1.18757 1.20034 1.20612 1.21616 1.22774 1.22845 1.24091 1.26992 1.27747 1.28752 1.32216 1.34892 1.36734 1.36826 1.41695 1.44989 1.48745 1.50051 1.51997 1.52636 1.61767 1.68212 1.76097 5.88039 5.91113 5.91618 8.81038 22.30091 22.32460 22.43529 22.50908 22.52134 22.54924 22.56291 22.56882 22.57303 22.58292 22.61027 22.62757 22.63881 22.64545 22.66523 22.67811 22.69252 22.69386 22.70616 22.71942 22.77956 22.78566 31.47848 31.57539 31.59687 41.57522 217.71167 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 O 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 H H H H -0.066703 -0.248115 -0.141935 -0.269526 -0.370641 0.279918 -0.489305 -0.489191 -0.389183 -0.393528 0.082722 -0.123262 -0.339689 0.408143 -0.454161 0.443015 -0.372906 -0.341081 -0.702478 -0.446687 -0.356059 -0.236663 -0.263328 -0.209083 -0.232525 -0.267153 -0.113661 0.241085 0.206872 0.208664 0.243598 0.240580 0.215040 0.231312 0.243472 0.206433 0.232903 0.233426 0.324060 0.217292 0.225377 0.229153 0.234589 0.226900 0.213781 0.240504 0.240885 0.271799 0.220558 0.221583 0.252576 0.252629 0.227989 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 Cl O 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 -0.066703 -0.248115 -0.141935 -0.269526 -0.046581 0.279918 -0.041348 -0.036929 0.066438 0.081257 0.082722 0.083171 0.126640 0.408143 -0.011491 0.443015 -0.143753 -0.106491 -0.021292 -0.205803 -0.084260 -0.016105 -0.041746 0.043494 0.020104 -0.039165 -0.113661 0.00000 1.63457357e+00 -5.37747272e-01 1.27509430e-01 3.25542240e+02 6.50798744e+00 2.87705043e+02 7.88512240e+00 1.01497643e+01 1.87973690e+02 -6.6441 -3.2191 -0.0017 -0.0012 -0.0007 2.9127 14.3343 28.3739 35.6081 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 14.2816 28.2663 35.5417 52.0386 56.3059 65.9719 94.3750 96.8156 101.0917 132.0530 148.3820 180.6983 187.1821 190.2602 208.3257 218.6595 227.9192 253.4196 269.6899 275.7698 289.6033 298.4039 321.8059 325.4291 359.9256 370.7121 396.3686 413.0492 414.9590 418.6469 438.8371 465.7171 483.8213 514.3373 541.4348 555.5269 558.6989 598.0507 613.6903 625.0988 641.6447 665.0949 667.9324 694.8815 715.6423 719.3893 722.8930 750.6035 758.2460 788.1730 805.1899 811.2675 815.1925 835.0994 842.5128 846.1199 870.3490 878.8927 927.1230 954.7202 955.6716 960.4310 966.1558 975.5290 977.3168 985.3495 990.5149 1000.1722 1026.6260 1028.6060 1040.3262 1049.2409 1068.6332 1076.4013 1079.6094 1081.4458 1083.9306 1093.1461 1097.7430 1118.1876 1127.7374 1148.5694 1163.2684 1171.1263 1174.2315 1179.1232 1183.1783 1193.1941 1204.9644 1206.2244 1243.6790 1251.7106 1262.0233 1284.5248 1286.2451 1295.9150 1298.9518 1324.3236 1326.3969 1329.4477 1343.8218 1353.6344 1354.8391 1357.7079 1368.6156 1378.4216 1382.0034 1387.9261 1393.8532 1403.9119 1417.9086 1450.7966 1456.2708 1466.8149 1469.3493 1470.5727 1471.6456 1479.4195 1485.0547 1497.3058 1497.4884 1524.6546 1576.8275 1586.3164 1597.8142 1621.6428 1660.1135 2824.3175 2908.1435 2909.3367 2912.2907 2937.6485 2986.6804 2991.5049 3005.7032 3007.7616 3034.2472 3052.4813 3062.7922 3074.9995 3078.5671 3079.8153 3087.0578 3122.2607 3123.7683 3130.5977 3141.9717 3153.3455 3164.9200 3165.4687 3168.8880 3178.4206 3586.5992 7.0108 5.6487 4.6443 4.1183 4.1530 5.2432 4.9049 3.5453 3.8440 5.0690 3.7271 1.9155 4.2547 1.9974 2.6489 4.2464 4.4021 3.0817 3.5577 2.7765 2.7170 3.1895 4.4015 5.3079 4.6303 3.6680 2.2403 3.7346 3.4914 2.9831 4.8176 3.1867 3.0539 2.8765 2.9043 2.0346 1.5480 3.9750 6.3086 6.9358 4.3963 4.8503 3.2945 1.8130 6.7024 5.9825 3.5865 1.9016 1.9044 3.5450 1.5274 1.2811 1.6467 1.4175 3.7130 1.4799 1.4297 2.6942 2.9311 1.4942 1.3797 1.9443 2.3252 4.7231 1.2970 1.3525 3.8011 4.2068 2.2568 1.5957 1.9636 1.8291 2.7467 1.8341 2.3417 2.2881 1.5765 1.7413 1.5171 3.4691 2.7426 2.6508 3.3383 1.3669 1.1254 1.1871 2.2209 1.1456 1.8412 1.1948 1.9174 1.3299 1.2431 1.4663 1.2789 1.4484 1.7660 1.4282 1.4800 1.6886 1.6640 1.4951 1.4069 1.2979 2.3385 3.4110 4.6209 1.6635 1.5810 1.6163 1.8841 2.5554 1.0850 1.0715 1.0824 1.2185 1.7504 1.1532 1.0823 2.4022 1.0724 1.1136 5.9282 7.4487 6.3446 6.0747 7.5579 1.0805 1.0546 1.0711 1.0694 1.1084 1.0386 1.0580 1.0630 1.0643 1.1004 1.0896 1.0896 1.0989 1.0974 1.0995 1.0999 1.0897 1.0847 1.0892 1.0885 1.0921 1.0972 1.0954 1.0959 1.0957 1.0792 0.0008 0.0027 0.0035 0.0066 0.0078 0.0134 0.0257 0.0196 0.0231 0.0521 0.0483 0.0368 0.0878 0.0426 0.0677 0.1196 0.1347 0.1166 0.1525 0.1244 0.1343 0.1673 0.2686 0.3312 0.3534 0.2970 0.2074 0.3754 0.3542 0.3080 0.5466 0.4072 0.4212 0.4483 0.5016 0.3699 0.2847 0.8377 1.3998 1.5968 1.0664 1.2641 0.8660 0.5158 2.0224 1.8241 1.1043 0.6312 0.6451 1.2975 0.5835 0.4968 0.6447 0.5824 1.5528 0.6242 0.6381 1.2262 1.4844 0.8024 0.7424 1.0567 1.2788 2.6482 0.7299 0.7737 2.1973 2.4794 1.4014 0.9947 1.2521 1.1864 1.8481 1.2520 1.6081 1.5766 1.0913 1.2259 1.0772 2.5556 2.0551 2.0603 2.6616 1.1045 0.9142 0.9724 1.8318 0.9609 1.5751 1.0243 1.7474 1.2276 1.1665 1.4255 1.2466 1.4332 1.7556 1.4758 1.5341 1.7584 1.7705 1.6140 1.5216 1.4097 2.5808 3.8185 5.1999 1.8880 1.8098 1.8769 2.2318 3.1691 1.3556 1.3583 1.3769 1.5525 2.2336 1.4871 1.4063 3.1731 1.4168 1.5252 8.6845 11.0436 9.5435 9.4121 12.2723 5.0781 5.2552 5.3413 5.3441 5.6357 5.4587 5.5786 5.6580 5.6726 5.9690 5.9814 6.0220 6.1220 6.1281 6.1445 6.1758 6.2586 6.2362 6.2894 6.3310 6.3982 6.4753 6.4668 6.4836 6.5220 8.1793 0.1003 0.2595 0.3679 1.8488 0.2434 3.1525 0.2279 0.0553 1.8726 1.5451 1.9518 0.2928 0.4747 0.3411 4.2257 1.1858 0.5379 1.0753 0.7452 0.9044 1.2188 1.6300 4.0072 4.2528 1.9303 4.3564 3.5124 5.0736 2.9568 0.0676 17.3714 5.0590 3.9342 14.8679 9.0062 38.2176 79.9763 15.7830 0.7261 2.4230 6.9295 14.3417 6.0476 40.5757 0.8739 12.9232 0.5316 84.2653 0.8108 14.3781 1.1097 0.1012 30.2103 14.1178 3.6428 29.9001 4.5522 6.2500 12.8526 5.9872 2.2950 2.6375 49.5256 6.8432 0.2478 0.8720 17.7587 38.4665 8.2950 2.1146 11.0852 9.9221 36.6424 12.0468 25.6437 1.3013 1.2867 0.3688 13.2944 10.5163 21.0132 15.8453 17.2388 13.9789 2.2729 9.2313 50.4330 3.6275 2.8620 9.6022 80.9796 3.9822 1.4643 3.4308 5.9929 19.7430 30.0875 19.8669 3.0231 27.8882 5.1092 13.0541 7.7164 3.5973 194.2267 4.5725 17.8268 6.1850 32.9711 7.1190 41.2123 2.0566 6.5165 9.1490 11.9682 13.9946 49.7939 28.3745 23.2507 164.3135 5.0290 6.8683 11.1438 2.5537 8.0875 161.1515 347.0333 69.5403 100.1397 29.2449 58.8439 44.8723 32.7677 27.0755 33.4364 19.3885 26.9552 31.3400 22.3714 10.8273 27.3976 44.4936 56.1345 9.4983 7.0376 12.0383 1.8451 35.3820 33.1003 5.2440 2.0555 4.3497 47.7416 17 8 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 1 1 1 1 0.14 0.15 0.04 0.11 -0.08 0.03 0.01 -0.09 -0.02 -0.03 -0.01 0.01 0.07 0.00 0.05 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.11 -0.03 0.01 -0.08 -0.01 0.01 -0.13 -0.02 0.07 -0.05 0.03 0.00 -0.05 -0.01 0.01 0.03 0.04 -0.10 0.01 -0.01 0.00 -0.05 -0.01 0.03 -0.01 0.00 -0.13 0.07 -0.02 -0.15 -0.03 -0.04 0.03 -0.05 -0.01 -0.01 0.05 0.03 0.10 -0.02 -0.01 -0.21 0.10 -0.04 -0.22 -0.01 -0.07 0.03 0.10 0.04 0.13 0.03 0.00 -0.25 0.06 -0.07 0.10 0.09 0.03 -0.02 -0.05 0.00 0.00 -0.04 0.01 0.01 -0.15 -0.03 -0.02 -0.11 -0.08 0.02 -0.08 0.00 0.00 -0.07 -0.01 0.00 -0.16 -0.04 0.03 -0.14 0.01 -0.04 -0.04 -0.01 0.01 0.08 0.05 0.00 0.03 0.03 0.11 0.02 0.07 -0.02 -0.06 -0.02 -0.01 -0.02 -0.01 -0.10 0.10 0.00 -0.13 -0.08 -0.04 0.04 -0.08 0.00 0.02 -0.05 -0.01 0.05 -0.04 -0.01 -0.06 0.06 0.04 0.13 -0.06 -0.03 -0.23 0.14 -0.05 -0.26 -0.04 -0.09 0.00 0.14 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