Gaussian 09 GINC-KIMIK2026 CBGUSER 000289936 EM64L-G09RevD.01 12-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 325.66449999999975 0 1 AuxInfo=1/0/N:19,18,16,17,13,14,20,21,22,23,9,15,24,11,7,10,12,8,1,6,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,17.3,23.1/rA:48ClOO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s6s7;s4s7;s5s7;s4;s3s4s8;s11;s11;s10;s13;s14;s16s17;s5;s15;s15;s20;s21;s1s22s23;s7;s9;s9;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s2;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31734.inp" -scrdir="/scratch/" chk=000289936.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 000289936 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 35 16 16 14 14 14 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 34.9688527 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 8 41 12 9 11 12 6 10 19 8 30 8 9 10 25 12 26 27 15 28 13 14 29 16 31 32 17 33 34 20 21 18 35 36 18 37 38 39 40 42 43 44 22 45 23 46 24 47 24 48 1.7272 1.4159 0.9924 1.2118 1.4908 1.4876 1.391 1.4385 1.5211 1.4976 1.4899 1.0386 1.557 1.5461 1.5494 1.1127 1.5568 1.1106 1.1104 1.5161 1.1182 1.5426 1.5427 1.1285 1.5344 1.1054 1.1066 1.5345 1.1065 1.1052 1.4038 1.404 1.5351 1.1064 1.1078 1.5351 1.1079 1.1063 1.1063 1.1068 1.1001 1.0992 1.1058 1.3975 1.0892 1.3965 1.0952 1.396 1.0894 1.3966 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 9 11 6 6 10 5 5 8 8 8 8 9 9 10 2 2 2 6 6 7 4 4 4 7 7 26 5 5 5 7 7 15 4 4 4 13 13 14 3 3 4 11 11 11 16 16 31 11 11 11 17 17 33 10 10 20 13 13 13 18 18 35 14 14 14 18 18 37 16 16 16 17 17 39 5 5 5 42 42 43 15 15 22 15 15 23 20 20 24 21 21 24 1 1 22 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 41 11 12 12 10 19 19 8 30 30 9 10 25 10 25 25 6 7 12 7 12 12 7 26 27 26 27 27 7 15 28 15 28 28 13 14 29 14 29 29 4 8 8 16 31 32 31 32 32 17 33 34 33 34 34 20 21 21 18 35 36 35 36 36 18 37 38 37 38 38 17 39 40 39 40 40 42 43 44 43 44 44 22 45 45 23 46 46 24 47 47 24 48 48 22 23 23 110.9561 122.2386 114.1431 123.6102 108.5718 108.1244 111.3843 110.2298 107.4746 110.486 105.4387 104.106 110.3581 114.2364 110.6576 111.6275 110.1777 109.655 111.5662 107.7183 111.1652 106.4087 105.8637 110.1267 110.099 111.2183 112.1781 107.3793 106.7861 107.4467 110.4909 112.4844 110.3306 109.2413 110.7521 110.6129 106.2408 111.113 108.9597 109.0146 125.9159 126.6485 107.3619 109.8599 110.7488 109.9754 109.8367 110.1841 106.1783 109.8374 109.9551 110.7132 110.1824 109.7915 106.3074 118.8997 121.3492 119.7474 111.4263 109.7128 109.8497 109.9782 109.844 105.8797 111.3975 109.8509 109.7375 109.8382 109.9837 105.8848 111.3694 109.8579 109.7922 109.8607 109.8033 106.0166 108.3177 115.0877 108.4359 109.9575 107.5335 107.2509 120.4464 120.3452 119.207 120.3845 120.1889 119.4266 118.6581 120.6851 120.6563 118.7468 120.5985 120.6545 118.9665 119.0193 122.0141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 41 11 11 11 12 12 12 9 9 9 12 12 12 9 9 11 11 10 10 19 19 6 6 6 19 19 19 6 6 6 10 10 10 5 5 5 30 30 30 9 9 9 10 10 10 25 25 25 8 8 8 10 10 10 25 25 25 8 8 8 9 9 9 25 25 25 2 2 6 6 7 7 5 5 7 7 28 28 4 4 4 14 14 14 29 29 29 4 4 4 13 13 13 29 29 29 11 11 11 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 10 10 21 21 10 10 20 20 13 13 13 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 15 15 45 45 15 15 46 46 20 20 47 47 21 21 48 48 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 6 6 6 6 10 10 10 10 10 10 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 7 12 7 26 27 7 26 27 13 14 29 13 14 29 3 8 3 8 8 30 8 30 7 15 28 7 15 28 42 43 44 42 43 44 2 7 12 2 7 12 2 6 12 2 6 12 2 6 12 4 26 27 4 26 27 4 26 27 5 15 28 5 15 28 5 15 28 3 4 3 4 3 4 20 21 20 21 20 21 16 31 32 16 31 32 16 31 32 17 33 34 17 33 34 17 33 34 18 35 36 18 35 36 18 35 36 18 37 38 18 37 38 18 37 38 22 45 22 45 23 46 23 46 17 39 40 17 39 40 17 39 40 16 39 40 16 39 40 16 39 40 24 47 24 47 24 48 24 48 1 23 1 23 1 22 1 22 -87.3436 154.2612 36.6341 175.4108 55.0885 -63.1314 -3.5909 -123.9133 117.8668 -61.823 61.8233 179.9958 117.0832 -119.2705 -1.098 174.8847 -2.1554 -4.1014 178.8585 9.3975 -111.0697 -111.5806 127.9521 -15.7979 105.1004 -135.8073 103.1491 -135.9525 -16.8602 -173.1847 63.3118 -56.7695 67.6015 -55.9021 -175.9834 -118.8242 0.7536 116.9663 -0.1839 119.3938 -124.3934 -129.7071 110.3838 -8.9053 109.7282 -10.1809 -129.47 -10.1789 -130.0881 110.6229 7.6529 127.2609 -112.4553 121.3317 -119.0604 1.2234 -111.6766 7.9313 128.2151 15.5236 -102.1076 135.636 -98.9418 143.4271 21.1706 134.569 16.9378 -105.3186 -50.4628 126.5493 72.9562 -110.0316 -170.0288 6.9834 108.7411 -70.55 -134.0196 46.6892 -11.1495 169.5593 -178.778 59.7111 -57.3363 57.8636 -63.6473 179.3053 -62.2647 176.2244 59.177 178.6541 57.242 -59.93 -57.9078 -179.3198 63.5082 62.188 -59.224 -176.396 -56.1959 -178.2341 65.7666 65.8594 -56.1789 -172.1781 -177.5125 60.4493 -55.55 56.2806 -65.6561 178.3235 177.5562 55.6196 -60.4009 -65.6863 172.3771 56.3567 -179.8838 -0.3072 -0.581 178.9955 179.8288 -0.1343 0.5436 -179.4196 55.2863 177.2374 -66.5471 177.171 -60.8779 55.3376 -66.6794 55.2716 171.4871 -55.3276 -177.2771 66.4994 66.6164 -55.3331 -171.5566 -177.228 60.8225 -55.401 0.2315 179.9896 -179.3498 0.4083 -0.1585 -179.9854 179.8049 -0.022 -179.8504 0.1618 0.3914 -179.5965 179.814 -0.1981 -0.3592 179.6287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 19306 NPrTT= 96716 LenC2= 16176 LenP2D= 50516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.19D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00343 0.00418 0.00468 0.00472 0.00490 0.00536 0.00586 0.00626 0.00818 0.00946 0.01217 0.01501 0.01814 0.01844 0.01847 0.02062 0.02084 0.02112 0.02127 0.02131 0.02134 0.02136 0.02195 0.02385 0.02824 0.03393 0.03604 0.03764 0.03933 0.04085 0.04174 0.04436 0.04766 0.04772 0.04810 0.04814 0.05062 0.05380 0.05509 0.05513 0.05569 0.05890 0.06001 0.06088 0.06564 0.06727 0.06801 0.07252 0.07510 0.07828 0.07891 0.07911 0.08075 0.08095 0.08102 0.08184 0.08361 0.08623 0.09021 0.09458 0.09970 0.11987 0.12034 0.12631 0.14222 0.14633 0.15456 0.15927 0.15992 0.16000 0.16006 0.16017 0.16071 0.16191 0.16447 0.17532 0.17632 0.18588 0.20389 0.21201 0.21764 0.22107 0.23564 0.24202 0.24687 0.24927 0.25003 0.25779 0.26409 0.27095 0.27194 0.27443 0.27775 0.28394 0.28593 0.28731 0.28812 0.29131 0.29290 0.30612 0.31360 0.31841 0.31949 0.32400 0.32539 0.32564 0.32774 0.32828 0.32875 0.32956 0.32965 0.32973 0.32990 0.32997 0.33040 0.33091 0.33116 0.33265 0.33301 0.33671 0.33796 0.34051 0.34485 0.34825 0.34876 0.34972 0.36942 0.40797 0.41468 0.41773 0.42171 0.44205 0.45159 0.45708 0.46140 0.47990 0.48835 0.90038 RFO step: Lambda=-9.84766463D-07. 1 2 3 0.00181702 0.00000176 0.00000000 0.00000089 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 3.45365 2.74755 1.88777 2.39797 2.79805 2.79601 2.60039 2.74632 2.87008 2.80512 2.83453 1.95008 2.94338 2.95661 2.94656 2.07952 2.91387 2.08859 2.09026 2.88644 2.08926 2.92814 2.92889 2.09534 2.92618 2.09712 2.09082 2.92563 2.09138 2.09785 2.67866 2.68326 2.92450 2.09143 2.09607 2.92454 2.09610 2.09158 2.09156 2.09742 2.08726 2.10497 2.08120 2.66881 2.07311 2.67030 2.07034 2.65974 2.06688 2.65941 2.06720 1.85785 2.16084 1.98661 2.13554 1.86988 1.94704 2.01334 1.92559 1.92571 1.89341 1.82815 1.82834 1.91472 1.99160 1.92867 1.96344 1.91319 2.00768 1.88507 1.84509 1.97504 1.83923 1.83875 1.92273 1.93285 1.94404 1.94599 1.88017 1.82116 1.93648 1.88027 2.00055 1.93266 1.88919 1.96161 1.95082 1.82412 1.93853 1.88916 1.89390 2.22624 2.16001 1.89600 1.92648 1.91789 1.91285 1.90087 1.92990 1.87512 1.92898 1.91145 1.91511 1.92996 1.90237 1.87515 2.08102 2.13186 2.06970 1.94467 1.91602 1.90501 1.92569 1.90739 1.86313 1.94402 1.90519 1.91645 1.90770 1.92584 1.86274 1.94195 1.92153 1.90678 1.92141 1.90668 1.86373 1.89482 1.99866 1.88834 1.90673 1.89127 1.88143 2.11972 2.08887 2.07458 2.10777 2.10218 2.07323 2.06662 2.11247 2.10409 2.07689 2.10515 2.10114 2.07774 2.07978 2.12565 -1.70041 2.50698 0.45866 3.05193 0.95332 -1.12488 -0.06895 -2.16756 2.03743 -1.05942 1.13412 -3.10411 2.05975 -2.02990 0.01505 3.00107 -0.09499 -0.12015 3.06698 0.33501 -1.75693 -1.88385 2.30739 -0.48429 1.67898 -2.53918 1.69497 -2.42495 -0.35992 -3.09949 1.04796 -1.05049 1.04508 -1.09065 3.09408 -2.21616 -0.04259 1.96171 -0.10482 2.06874 -2.21014 -2.32350 1.84633 -0.24943 1.85820 -0.25516 -2.35092 -0.25318 -2.36654 1.82089 0.19815 2.28266 -1.89960 2.18739 -2.01128 0.08964 -1.86271 0.22181 2.32273 0.44723 -1.67419 2.46576 -1.54190 2.61987 0.47663 2.52609 0.40467 -1.73857 -0.72549 2.37268 1.39571 -1.78930 -2.87966 0.21851 1.72497 -1.37853 -2.50116 0.67853 -0.33465 2.84504 -3.08649 1.09991 -0.95683 0.99649 -1.10029 3.12615 -1.08093 3.10547 1.04872 3.08134 0.95090 -1.10340 -0.99566 -3.12611 1.10278 1.07892 -1.05153 -3.10583 -0.97782 -3.11641 1.13025 1.12917 -1.00943 -3.04595 -3.09740 1.04720 -0.98933 0.97416 -1.13400 3.11278 3.09369 0.98553 -1.05087 -1.13190 3.04313 1.00673 -3.10373 0.03334 0.00113 3.13821 3.09855 -0.04527 -0.00519 3.13418 0.96215 3.09728 -1.14447 3.09517 -1.05289 0.98855 -1.14453 0.99060 3.03204 -0.95952 -3.09471 1.14717 1.14717 -0.98803 -3.02933 -3.09273 1.05526 -0.98605 0.00302 -3.13701 -3.13409 0.00906 0.00498 -3.13987 -3.13442 0.00391 -3.13922 -0.00327 0.00082 3.13677 3.13527 -0.00067 -0.00307 -3.13901 -0.00003 -0.00014 -0.00005 0.00026 -0.00010 -0.00003 0.00000 -0.00004 0.00009 0.00012 0.00017 -0.00004 -0.00006 0.00000 0.00008 0.00004 -0.00005 -0.00002 -0.00001 -0.00025 0.00006 -0.00002 0.00004 0.00003 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00006 -0.00008 -0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00005 0.00008 -0.00002 -0.00006 -0.00003 0.00008 0.00001 0.00001 0.00000 -0.00005 0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00007 -0.00004 -0.00014 0.00008 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0.00001 -0.00005 -0.00006 0.00020 -0.00001 -0.00004 -0.00008 -0.00009 0.00000 0.00023 -0.00005 -0.00009 0.00000 -0.00003 0.00000 0.00018 0.00012 0.00026 -0.00036 -0.00004 0.00013 -0.00011 -0.00013 0.00009 0.00004 0.00001 0.00001 -0.00003 0.00039 -0.00009 -0.00030 0.00021 -0.00013 -0.00009 0.00019 0.00028 -0.00048 0.00070 0.00059 0.00034 0.00119 0.00133 0.00109 0.00079 0.00093 0.00070 0.00040 0.00046 0.00046 0.00084 0.00090 0.00090 0.00069 -0.00005 0.00029 -0.00045 -0.00124 -0.00098 -0.00242 -0.00216 0.00077 -0.00008 0.00009 0.00227 0.00142 0.00158 -0.00001 -0.00023 0.00001 -0.00130 -0.00151 -0.00128 0.00105 0.00121 0.00088 0.00097 0.00113 0.00080 0.00067 0.00044 0.00110 -0.00047 -0.00071 -0.00004 0.00061 0.00038 0.00104 -0.00113 -0.00129 -0.00145 -0.00034 -0.00050 -0.00066 -0.00031 -0.00047 -0.00063 -0.00004 -0.00001 -0.00005 -0.00092 -0.00089 -0.00093 -0.00136 -0.00133 -0.00137 -0.00117 -0.00047 -0.00107 -0.00037 -0.00142 -0.00072 0.00028 -0.00085 -0.00010 -0.00124 0.00031 -0.00082 0.00020 0.00031 0.00017 0.00000 0.00010 -0.00004 0.00030 0.00041 0.00027 -0.00021 -0.00012 -0.00028 -0.00008 0.00001 -0.00015 -0.00039 -0.00030 -0.00045 0.00001 0.00013 -0.00004 -0.00008 0.00004 -0.00013 0.00009 0.00022 0.00004 0.00013 0.00027 0.00006 -0.00005 0.00010 -0.00011 0.00018 0.00032 0.00011 -0.00041 -0.00055 0.00067 0.00053 0.00060 -0.00074 -0.00054 -0.00189 -0.00006 -0.00019 -0.00002 -0.00022 -0.00035 -0.00018 -0.00005 -0.00018 -0.00001 -0.00003 0.00013 -0.00007 -0.00015 0.00002 -0.00018 0.00008 0.00024 0.00004 -0.00029 -0.00041 -0.00015 -0.00026 0.00003 -0.00031 0.00136 0.00101 0.00011 -0.00024 0.00022 -0.00012 0.00002 0.00037 0.00036 0.00071 3.45336 2.74700 1.88751 2.39816 2.79770 2.79587 2.60048 2.74614 2.87032 2.80541 2.83517 1.94995 2.94303 2.95651 2.94676 2.07957 2.91375 2.08850 2.09023 2.88577 2.08932 2.92804 2.92902 2.09534 2.92620 2.09726 2.09079 2.92557 2.09140 2.09797 2.67869 2.68324 2.92454 2.09140 2.09613 2.92455 2.09616 2.09155 2.09154 2.09749 2.08728 2.10509 2.08100 2.66856 2.07315 2.67022 2.07040 2.65998 2.06702 2.65950 2.06733 1.85848 2.16115 1.98675 2.13510 1.87016 1.94783 2.01368 1.92557 1.92577 1.89318 1.82847 1.82851 1.91379 1.99241 1.92886 1.96285 1.91337 2.00774 1.88539 1.84504 1.97449 1.83922 1.83864 1.92267 1.93327 1.94400 1.94578 1.88018 1.82107 1.93690 1.88001 1.99969 1.93340 1.88926 1.96165 1.95100 1.82426 1.93845 1.88902 1.89376 2.22623 2.16007 1.89598 1.92653 1.91784 1.91276 1.90080 1.92989 1.87531 1.92898 1.91131 1.91509 1.92997 1.90233 1.87535 2.08164 2.13128 2.06969 1.94471 1.91591 1.90502 1.92564 1.90733 1.86333 1.94401 1.90515 1.91636 1.90761 1.92583 1.86297 1.94190 1.92144 1.90678 1.92138 1.90668 1.86391 1.89494 1.99891 1.88798 1.90669 1.89140 1.88132 2.11960 2.08896 2.07462 2.10779 2.10219 2.07320 2.06701 2.11238 2.10379 2.07711 2.10502 2.10105 2.07794 2.08006 2.12517 -1.69970 2.50757 0.45901 3.05311 0.95465 -1.12378 -0.06817 -2.16663 2.03812 -1.05902 1.13458 -3.10365 2.06058 -2.02900 0.01595 3.00176 -0.09503 -0.11986 3.06653 0.33378 -1.75791 -1.88627 2.30523 -0.48352 1.67890 -2.53909 1.69723 -2.42353 -0.35834 -3.09950 1.04774 -1.05048 1.04379 -1.09216 3.09281 -2.21510 -0.04138 1.96260 -0.10385 2.06987 -2.20934 -2.32282 1.84676 -0.24833 1.85773 -0.25587 -2.35096 -0.25256 -2.36616 1.82193 0.19702 2.28137 -1.90105 2.18705 -2.01178 0.08898 -1.86302 0.22134 2.32210 0.44719 -1.67420 2.46572 -1.54282 2.61898 0.47571 2.52472 0.40334 -1.73994 -0.72667 2.37221 1.39464 -1.78967 -2.88108 0.21779 1.72525 -1.37938 -2.50127 0.67729 -0.33434 2.84421 -3.08629 1.10022 -0.95666 0.99649 -1.10019 3.12611 -1.08063 3.10587 1.04899 3.08114 0.95078 -1.10367 -0.99575 -3.12610 1.10263 1.07853 -1.05183 -3.10628 -0.97781 -3.11628 1.13021 1.12908 -1.00938 -3.04608 -3.09730 1.04741 -0.98929 0.97429 -1.13373 3.11285 3.09364 0.98562 -1.05098 -1.13172 3.04345 1.00684 -3.10414 0.03279 0.00181 3.13873 3.09915 -0.04602 -0.00573 3.13229 0.96209 3.09708 -1.14449 3.09496 -1.05324 0.98837 -1.14457 0.99042 3.03203 -0.95955 -3.09458 1.14710 1.14702 -0.98800 -3.02951 -3.09266 1.05550 -0.98601 0.00273 -3.13742 -3.13424 0.00880 0.00501 -3.14019 -3.13307 0.00492 -3.13911 -0.00351 0.00105 3.13665 3.13529 -0.00031 -0.00271 -3.13830 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000039 0.009964 0.001817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.467772e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 8 41 12 9 11 12 6 10 19 8 30 8 9 10 25 12 26 27 15 28 13 14 29 16 31 32 17 33 34 20 21 18 35 36 18 37 38 39 40 42 43 44 22 45 23 46 24 47 24 48 1.8276 1.4539 0.999 1.2689 1.4807 1.4796 1.3761 1.4533 1.5188 1.4844 1.5 1.0319 1.5576 1.5646 1.5593 1.1004 1.542 1.1052 1.1061 1.5274 1.1056 1.5495 1.5499 1.1088 1.5485 1.1097 1.1064 1.5482 1.1067 1.1101 1.4175 1.4199 1.5476 1.1067 1.1092 1.5476 1.1092 1.1068 1.1068 1.1099 1.1045 1.1139 1.1013 1.4123 1.097 1.4131 1.0956 1.4075 1.0937 1.4073 1.0939 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 9 11 6 6 10 5 5 8 8 8 8 9 9 10 2 2 2 6 6 7 4 4 4 7 7 26 5 5 5 7 7 15 4 4 4 13 13 14 3 3 4 11 11 11 16 16 31 11 11 11 17 17 33 10 10 20 13 13 13 18 18 35 14 14 14 18 18 37 16 16 16 17 17 39 5 5 5 42 42 43 15 15 22 15 15 23 20 20 24 21 21 24 1 1 22 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 41 11 12 12 10 19 19 8 30 30 9 10 25 10 25 25 6 7 12 7 12 12 7 26 27 26 27 27 7 15 28 15 28 28 13 14 29 14 29 29 4 8 8 16 31 32 31 32 32 17 33 34 33 34 34 20 21 21 18 35 36 35 36 36 18 37 38 37 38 38 17 39 40 39 40 40 42 43 44 43 44 44 22 45 45 23 46 46 24 47 47 24 48 48 22 23 23 106.4472 123.807 113.8246 122.3574 107.136 111.5574 115.3558 110.3282 110.3351 108.4843 104.7454 104.756 109.7052 114.1102 110.5048 112.4969 109.6177 115.0313 108.0064 105.7159 113.1617 105.3803 105.3524 110.1645 110.7444 111.3852 111.4968 107.7256 104.3445 110.952 107.7316 114.6229 110.7334 108.2424 112.3917 111.7739 104.5144 111.0698 108.241 108.5124 127.5539 123.7597 108.6327 110.3794 109.8871 109.5983 108.9121 110.5749 107.4366 110.5226 109.5182 109.7275 110.5787 108.9979 107.4382 119.2335 122.1467 118.5848 111.4217 109.7798 109.1492 110.3341 109.2851 106.7495 111.384 109.1592 109.8042 109.3033 110.3422 106.7272 111.2658 110.0953 109.2506 110.0885 109.2446 106.7839 108.565 114.5146 108.1941 109.2475 108.362 107.798 121.4513 119.6835 118.8648 120.7666 120.4458 118.7875 118.4088 121.0356 120.5555 118.9971 120.616 120.3867 119.0459 119.1628 121.7906 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 41 41 41 11 11 11 12 12 12 9 9 9 12 12 12 9 9 11 11 10 10 19 19 6 6 6 19 19 19 6 6 6 10 10 10 5 5 5 30 30 30 9 9 9 10 10 10 25 25 25 8 8 8 10 10 10 25 25 25 8 8 8 9 9 9 25 25 25 2 2 6 6 7 7 5 5 7 7 28 28 4 4 4 14 14 14 29 29 29 4 4 4 13 13 13 29 29 29 11 11 11 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 10 10 21 21 10 10 20 20 13 13 13 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 15 15 45 45 15 15 46 46 20 20 47 47 21 21 48 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 6 6 6 6 10 10 10 10 10 10 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 7 12 7 26 27 7 26 27 13 14 29 13 14 29 3 8 3 8 8 30 8 30 7 15 28 7 15 28 42 43 44 42 43 44 2 7 12 2 7 12 2 6 12 2 6 12 2 6 12 4 26 27 4 26 27 4 26 27 5 15 28 5 15 28 5 15 28 3 4 3 4 3 4 20 21 20 21 20 21 16 31 32 16 31 32 16 31 32 17 33 34 17 33 34 17 33 34 18 35 36 18 35 36 18 35 36 18 37 38 18 37 38 18 37 38 22 45 22 45 23 46 23 46 17 39 40 17 39 40 17 39 40 16 39 40 16 39 40 16 39 40 24 47 24 47 24 48 24 48 1 23 1 23 1 22 1 -97.4261 143.6393 26.2795 174.8627 54.6214 -64.4508 -3.9507 -124.192 116.7359 -60.7001 64.9804 -177.8527 118.0148 -116.3047 0.8623 171.9487 -5.4424 -6.8841 175.7248 19.1949 -100.6647 -107.9367 132.2038 -27.7479 96.1985 -145.4843 97.1144 -138.9392 -20.622 -177.5877 60.044 -60.1885 59.8788 -62.4896 177.278 -126.9764 -2.4403 112.3979 -6.006 118.5302 -126.6316 -133.1266 105.7867 -14.2914 106.4668 -14.6199 -134.698 -14.5059 -135.5926 104.3293 11.353 130.7869 -108.8389 125.328 -115.2381 5.1361 -106.7253 12.7086 133.0828 25.6243 -95.9239 141.2777 -88.3444 150.1074 27.3091 144.734 23.1859 -99.6125 -41.5678 135.9445 79.9685 -102.5192 -164.9925 12.5198 98.8334 -78.9839 -143.3061 38.8766 -19.174 163.0087 -176.8426 63.0204 -54.8224 57.0948 -63.0421 179.1151 -61.933 177.9301 60.0873 176.548 54.4826 -63.2201 -57.0474 -179.1128 63.1845 61.8174 -60.248 -177.9507 -56.0249 -178.5573 64.7584 64.6966 -57.8358 -174.52 -177.4677 59.9999 -56.6843 55.8151 -64.9736 178.3494 177.2552 56.4664 -60.2106 -64.8529 174.3584 57.6814 -177.8305 1.9105 0.0649 179.8059 177.5336 -2.5938 -0.2973 179.5753 55.1272 177.4609 -65.5732 177.3404 -60.326 56.6399 -65.5765 56.7571 173.723 -54.9763 -177.3138 65.7277 65.7279 -56.6097 -173.5681 -177.2005 60.4619 -56.4965 0.1729 -179.7375 -179.5702 0.5194 0.2854 -179.9015 -179.5893 0.2238 -179.8638 -0.1872 0.0471 179.7236 179.6376 -0.0386 -0.176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 325.66449999999975 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8.690368 9.178597 4.794064 3.439839 1.095577 3.929497 2.165193 3.417614 2.509918 4.810723 4.942300 3.832836 6.639140 2.739970 6.929679 6.643193 7.071962 7.179774 9.061211 8.740867 8.948871 9.381493 10.244306 9.230992 3.183379 5.278543 5.235654 5.333710 4.352995 0.000000 2.925294 7.080084 9.305802 8.274007 5.480689 6.500522 5.947094 6.825911 7.053575 4.727596 9.618298 8.232314 10.161522 9.890468 3.461578 11.636096 11.399658 11.885638 6.334706 2.187137 3.927774 1.093747 3.447844 2.177720 5.836133 7.325170 6.942424 4.692028 10.313511 6.405490 9.636948 10.181445 9.716189 9.337187 12.116284 12.243858 12.010860 11.724198 12.983886 11.514353 8.064057 5.850000 7.102510 6.982476 2.505892 5.023161 0.000000 2.924873 4.549943 7.372306 7.333737 5.322657 5.318009 5.110848 5.233630 6.647089 4.761036 8.793461 6.699964 9.315106 9.653585 3.455908 10.850286 11.142573 11.574751 6.773538 3.915028 2.183542 3.446867 1.093915 2.175905 4.636835 6.965000 7.159777 5.576019 9.121259 4.758840 9.172124 8.916962 9.508438 9.523139 11.333106 11.137815 11.437918 11.805513 12.651228 11.548091 5.361658 7.011288 7.414622 7.245731 5.012010 2.497834 4.345770 0.000000 0.5705277 0.0863285 0.0847332 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= 271 271 272 272 274 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 19306 NPrTT= 96716 LenC2= 16106 LenP2D= 50207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.90D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 271 271 272 272 272 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1473.14695097176 -1473.14237850922 0.004572462547 -1473.48403610802 -0.341657598802 -1473.23910864342 0.244927464605 -1473.59561275179 -0.356504108376 -1473.62237507673 -0.026762324938 -1473.62444475373 -0.002069676999 -1473.62463129010 -0.000186536373 -1473.62464242170 -0.000011131600 -1473.62477052205 -0.000128100353 -1473.62477673742 -0.000006215362 -1473.62477562286 0.000001114553 -1473.62477729001 -0.000001667144 -1473.62477735116 -0.000000061155 -1473.62477735409 -0.000000002928 -1473.62477735426 -0.000000000172 -1473.62477735424 0.000000000020 -1473.62477735432 -0.000000000072 -1473.62477735 18 1.468130388200e+03 -7.951596939142e+03 2.761323546456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. 1.21209206e+00 -1.46164923e+00 -4.48311657e-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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043114178 -0.002285084 0.017525022 -0.003677882 0.014748994 0.024103609 0.041977724 0.064609690 0.010369404 -0.006172532 -0.003554823 -0.000656868 0.012232418 -0.015883073 -0.025924492 -0.005281412 0.010477451 0.009043119 0.002210942 0.003262710 -0.002983377 0.007343988 -0.006638627 -0.008169037 0.012277371 -0.002354555 -0.000405640 -0.010503265 -0.000785837 0.003444573 -0.008500187 0.009365723 0.001603530 -0.039877366 -0.066314268 -0.004982467 0.000834221 0.004377751 0.005405888 0.000300022 0.005566108 -0.003728651 0.009547819 -0.008842632 -0.007385845 0.004780396 -0.004284724 0.006349668 0.003298970 -0.002162632 -0.008038974 0.007092730 -0.003386846 -0.001092868 -0.011597725 0.008529554 -0.005898473 0.000376860 -0.001806110 -0.001651960 0.006231715 0.007964026 0.004453104 -0.003083412 -0.004771930 -0.004504983 0.001357326 0.005297069 0.003255008 0.020175953 0.000516611 -0.008607400 0.003362590 0.004846458 -0.007149993 -0.000081981 0.002035994 -0.002207521 -0.000893480 0.001086267 0.001848065 -0.001910086 0.008772718 0.001794445 -0.007939213 -0.009269476 -0.000464955 0.006445458 -0.002923224 0.003065011 -0.000544247 -0.002130445 -0.002377405 -0.000394065 0.001477435 -0.000464084 -0.000381745 0.001419348 0.000658530 -0.000513304 -0.002802752 0.001858878 0.000218458 -0.000627190 0.000623799 -0.000367310 0.001385865 -0.001057460 -0.000184761 0.001056740 0.001407474 0.000132369 -0.000476565 -0.000890500 0.000870453 -0.000077462 -0.000112618 -0.002135747 -0.000930177 0.000081772 0.002706324 -0.000217111 -0.001260896 -0.000912406 -0.003305896 -0.001741801 0.007353982 -0.004646635 0.002923380 -0.000961444 -0.001673901 0.002321034 0.002151904 -0.002987467 -0.003315060 0.000264221 -0.001041041 0.001185818 -0.002957861 -0.001949653 -0.000397834 -0.001558609 0.001333623 0.002150030 0.066314268 0.011517806 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1473.64327013193 -1473.64337440538 -0.000104273446 -1473.64337323431 0.000001171069 -1473.64378112329 -0.000407888979 -1473.64378239814 -0.000001274850 -1473.64377689534 0.000005502799 -1473.64378600583 -0.000009110489 -1473.64378619442 -0.000000188598 -1473.64378619617 -0.000000001752 -1473.64378619636 -0.000000000187 -1473.64378619637 -0.000000000005 -1473.64378619639 -0.000000000025 -1473.64378620 12 1.467336919676e+03 -7.915014604644e+03 2.743362618745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.698425 -18.777974 -18.743970 -14.043863 -14.024566 -14.014440 -9.999625 -9.997756 -9.964914 -9.955697 -9.949848 -9.945984 -9.929321 -9.921431 -9.919647 -9.917480 -9.917458 -9.917111 -9.909568 -9.905219 -9.905177 -9.901767 -9.901760 -9.899641 -9.177453 -7.003138 -6.989530 -6.989196 -0.973662 -0.940763 -0.904526 -0.877487 -0.806926 -0.769255 -0.765856 -0.743710 -0.732854 -0.691157 -0.687552 -0.680690 -0.670474 -0.648487 -0.628960 -0.582119 -0.569354 -0.559733 -0.556238 -0.544722 -0.527675 -0.513522 -0.504721 -0.488080 -0.471740 -0.455008 -0.453552 -0.434575 -0.430465 -0.423148 -0.420222 -0.410240 -0.406405 -0.403620 -0.397186 -0.389267 -0.384498 -0.374789 -0.369307 -0.362123 -0.358090 -0.355189 -0.354169 -0.344929 -0.343127 -0.342841 -0.337243 -0.327788 -0.315378 -0.311132 -0.310309 -0.308052 -0.297574 -0.288306 -0.283589 -0.281161 -0.276057 -0.264735 -0.262655 -0.236577 -0.223393 -0.218305 -0.214769 -0.206694 -0.170172 -0.048706 -0.046414 -0.034459 -0.011254 0.040905 0.048099 0.060452 0.063881 0.074307 0.075923 0.081384 0.086390 0.091459 0.093121 0.096499 0.099863 0.106447 0.110455 0.114220 0.125491 0.130772 0.137143 0.141255 0.146061 0.148785 0.155067 0.158720 0.161369 0.162668 0.170034 0.172058 0.176404 0.179288 0.184344 0.188372 0.191223 0.196256 0.198914 0.201258 0.206193 0.211970 0.214827 0.219008 0.224543 0.228060 0.231407 0.240057 0.245033 0.249364 0.258051 0.264641 0.278495 0.284105 0.288135 0.292436 0.295859 0.297893 0.304561 0.316863 0.322468 0.326410 0.330315 0.334255 0.336885 0.347867 0.351302 0.356579 0.358805 0.362790 0.367009 0.369178 0.378801 0.382722 0.386831 0.393538 0.401296 0.402122 0.407409 0.415554 0.418206 0.425826 0.435019 0.436769 0.440496 0.447340 0.449997 0.459512 0.463735 0.468277 0.473491 0.483718 0.493229 0.508992 0.511133 0.514779 0.527137 0.539356 0.543251 0.554998 0.578379 0.592142 0.609492 0.612234 0.622405 0.634866 0.645653 0.663408 0.665780 0.684969 0.685744 0.691142 0.701739 0.709022 0.729307 0.740301 0.755226 0.759886 0.775697 0.784435 0.787165 0.805588 0.821988 0.834850 0.836591 0.845247 0.879730 0.885278 0.898639 0.904649 0.909678 0.914501 0.933894 0.949385 0.956693 0.957213 0.970068 0.980648 0.989875 1.008020 1.014362 1.016552 1.027816 1.045313 1.064336 1.073762 1.083662 1.096942 1.104215 1.107217 1.115904 1.133894 1.142115 1.144770 1.157186 1.178519 1.182007 1.204325 1.215356 1.220729 1.226154 1.255714 1.271961 1.309571 1.356268 1.383247 1.419880 1.436016 1.454392 1.501749 1.506058 1.542631 1.561190 1.631042 1.696841 1.796107 5.879367 5.910922 5.914909 8.810345 22.304303 22.424309 22.476015 22.507322 22.551488 22.569021 22.574547 22.591077 22.592622 22.622635 22.629767 22.657495 22.663251 22.676314 22.685562 22.697547 22.713285 22.781426 31.495202 31.510161 31.544865 41.550753 41.556128 217.711704 137.016900 29.117154 29.117860 22.045137 22.049856 22.047741 15.955026 15.958222 15.956595 15.957506 15.957091 15.958859 15.955486 15.954567 15.954673 15.956927 15.954476 15.954634 15.953849 15.957110 15.957569 15.958010 15.958518 15.958476 21.398072 20.479152 20.497455 20.497495 2.254828 2.540597 1.947526 2.068657 1.857845 1.463214 2.028980 1.937233 1.660096 1.654090 1.620311 1.400424 1.734688 1.729267 1.706173 1.522557 1.494794 1.361405 1.582366 1.595706 1.465192 1.578673 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74383 1.22403 0.97454 1.01046 1.08687 0.92820 1.78443 1.80276 1.80040 0.22877 0.22765 0.22777 0.68965 0.91970 0.89046 0.61829 0.97776 0.93019 1.13232 0.85943 0.94179 0.91777 1.17552 1.14777 1.12393 0.41457 0.36594 0.37573 1.13252 0.85920 0.97172 0.86258 1.21313 1.10618 1.05774 0.37683 0.30187 0.39152 1.15922 0.83100 0.82109 0.71845 0.95950 0.96500 1.15068 0.09502 0.05437 0.41162 1.15957 0.83067 0.84780 0.75809 1.13808 0.89598 0.91144 0.37406 0.10420 0.06953 1.15952 0.83071 0.84849 0.79540 1.04761 0.94277 0.99731 0.30530 0.16318 0.19328 1.17430 0.81395 0.72247 0.60541 0.86302 0.84889 0.92061 0.04127 0.04535 0.20182 1.17449 0.81373 0.74343 0.54832 0.89307 0.85131 0.74605 0.13497 0.13718 0.00807 1.17430 0.81415 0.72911 0.68123 0.80719 0.87377 0.95633 0.07216 0.12980 0.20560 1.17439 0.81387 0.72943 0.68557 0.88267 0.85544 0.85123 0.07869 0.16035 0.12704 1.17435 0.81409 0.73051 0.57231 0.76313 0.94251 0.88843 -0.03282 0.09611 0.02119 1.17451 0.81400 0.78909 0.20575 0.90986 0.83923 0.74950 0.08305 0.07536 0.18856 1.17429 0.81420 0.72285 0.63586 0.87232 0.89045 0.89751 0.09565 0.14954 0.18387 1.17429 0.81420 0.72293 0.63696 0.87669 0.91509 0.86759 0.10598 0.19433 0.12650 1.17440 0.81390 0.75690 0.38527 0.89622 0.83618 0.85133 -0.16711 -0.01006 -0.12887 1.17430 0.81425 0.72239 0.63076 0.85928 0.91601 0.87898 0.10111 0.19304 0.10456 1.17430 0.81424 0.72226 0.63140 0.85608 0.89691 0.90135 0.08943 0.15632 0.15281 1.17430 0.81428 0.72305 0.62655 0.91481 0.88542 0.85305 0.17809 0.16147 0.06308 1.17432 0.81425 0.73917 0.68624 0.90172 0.94698 0.82143 0.17763 0.24193 0.11104 1.17439 0.81401 0.75279 0.55896 0.90764 0.84344 0.86070 0.08212 0.22591 0.22248 1.17437 0.81397 0.75183 0.58322 0.92976 0.83622 0.85302 0.10316 0.21982 0.12762 1.17438 0.81408 0.75229 0.52662 0.92949 0.84108 0.84810 0.10313 0.14961 0.07979 1.17438 0.81405 0.75187 0.53524 0.90329 0.84207 0.87187 -0.01736 0.16953 0.19808 1.17452 0.81398 0.75137 0.64763 0.76509 0.88651 0.87707 -0.03004 0.12593 0.09241 0.51214 0.18971 0.51582 0.24349 0.51681 0.25094 0.51770 0.25274 0.50975 0.24263 0.49586 0.19048 0.51434 0.29675 0.51349 0.26520 0.51334 0.26741 0.51422 0.29537 0.51448 0.28166 0.51287 0.28345 0.51282 0.28321 0.51444 0.28202 0.51470 0.27890 0.51330 0.29623 0.46815 0.15113 0.51282 0.27278 0.51402 0.28180 0.51191 0.23298 0.51602 0.25594 0.50974 0.17281 0.51207 0.23489 0.51178 0.23408 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 Cl O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.065763 -0.454778 -0.273277 -0.165934 -0.089401 -0.283579 -0.237079 -0.050638 -0.443639 -0.358674 0.030172 0.171091 -0.436552 -0.434558 0.591835 -0.394676 -0.395103 -0.394106 -0.614700 -0.442436 -0.392988 -0.218578 -0.243025 -0.104456 0.298152 0.240695 0.232257 0.229560 0.247619 0.313665 0.188910 0.221308 0.219248 0.190416 0.203860 0.203685 0.203973 0.203535 0.206402 0.190467 0.380720 0.214404 0.204189 0.255106 0.228038 0.317452 0.253035 0.254145 0.00000 1.42903214e+00 -1.85026330e+00 -6.82375027e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6322 -4.7029 -1.7344 6.1902 -166.3917 -152.2792 -147.8792 -6.2936 4.6420 4.0868 -10.8750 3.2375 7.6375 -6.2936 4.6420 4.0868 422.2513 -29.9667 -82.2990 45.1679 -54.0201 -76.2192 78.4704 -5.0276 -21.5267 -23.8568 -14998.8226 -1419.9293 -1477.8558 650.0871 1075.2848 523.6746 -104.7623 775.3767 -111.6891 -2586.1141 -2637.3213 -465.8513 30.0333 254.9722 181.9430 0 -1473.6437862 2.952E-9 7.646E-5 -8.0853226,2.4070013,5.6783213,-4.6791547,3.4511909,3.0384472 C01 [X(C18H24Cl1N3O2)] 1.4290321 -1.8502633 -0.682375 @ 0.000024364 0.000002274 -0.000018305 0.000088088 -0.000027585 -0.000133470 0.000136734 0.000224406 0.000036095 -0.000041675 -0.000164431 0.000012546 0.000143968 0.000126791 0.000081277 -0.000121533 0.000076207 -0.000183903 0.000092755 0.000062023 -0.000098724 -0.000022267 -0.000021316 0.000416003 0.000107639 0.000088448 0.000028126 -0.000281721 0.000006842 0.000101144 -0.000081312 0.000050650 0.000041988 -0.000180660 -0.000237640 -0.000087230 -0.000010520 0.000033367 0.000024061 0.000014227 0.000000385 -0.000050245 0.000182548 -0.000041345 -0.000154477 0.000025665 0.000002594 0.000031379 0.000011133 -0.000000196 -0.000029543 0.000028310 -0.000031640 -0.000010738 -0.000033279 -0.000025946 -0.000115065 -0.000087557 -0.000027273 0.000075312 -0.000000888 0.000063565 -0.000031662 0.000175280 0.000020471 -0.000015725 0.000053669 -0.000042286 -0.000063739 -0.000113951 0.000030859 0.000055657 -0.000026585 0.000033579 0.000042592 -0.000011855 0.000021667 0.000003494 -0.000027424 -0.000026375 0.000026386 -0.000051638 -0.000034969 -0.000062996 0.000039132 0.000015453 0.000008315 0.000042139 -0.000023539 -0.000003600 -0.000013561 -0.000028070 -0.000015915 0.000010936 0.000006102 -0.000012358 0.000004079 0.000004808 0.000006226 0.000000273 -0.000031850 0.000007394 -0.000016715 -0.000004800 -0.000015973 -0.000002720 0.000008555 -0.000014599 0.000001981 -0.000001559 0.000021673 -0.000009597 -0.000016742 0.000024575 -0.000011964 0.000012321 0.000014440 -0.000019548 -0.000003708 0.000006891 -0.000053003 -0.000022105 0.000002873 0.000025064 -0.000023157 -0.000016547 0.000009105 0.000006906 -0.000060677 -0.000002426 -0.000034286 0.000057251 -0.000002026 0.000001091 0.000009436 0.000034364 -0.000049659 0.000049579 -0.000024530 0.000005934 0.000001140 -0.000002498 0.000015178 0.000009638 325.66449999999975 AuxInfo=1/0/N:19,18,16,17,13,14,20,21,22,23,9,15,24,11,7,10,12,8,1,6,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,17.3,23.1/rA:48ClOO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s6s7;s4s7;s5s7;s4;s3s4s8;s11;s11;s10;s13;s14;s16s17;s5;s15;s15;s20;s21;s1s22s23;s7;s9;s9;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s2;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000289936 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H24ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.66449999999975 0 1 AuxInfo=1/0/N:19,18,16,17,13,14,20,21,22,23,9,15,24,11,7,10,12,8,1,6,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,17.3,23.1/rA:48ClOO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s6s7;s4s7;s5s7;s4;s3s4s8;s11;s11;s10;s13;s14;s16s17;s5;s15;s15;s20;s21;s1s22s23;s7;s9;s9;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s2;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32437.inp" -scrdir="/scratch/" chk=000289936-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 000289936 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 35 16 16 14 14 14 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 34.9688527 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000426 0.000122 0.079399 0.024546 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.030468e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2230.6712281045 296 684 296 93 93 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.66449999999975 AuxInfo=1/0/N:19,18,16,17,13,14,20,21,22,23,9,15,24,11,7,10,12,8,1,6,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,17.3,23.1/rA:48ClOO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s6s7;s4s7;s5s7;s4;s3s4s8;s11;s11;s10;s13;s14;s16s17;s5;s15;s15;s20;s21;s1s22s23;s7;s9;s9;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s2;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.190146 0.000000 9.888915 2.848442 0.000000 9.417047 3.480482 2.373266 0.000000 6.839817 3.491852 4.443434 3.773554 0.000000 7.358692 2.414182 3.249169 3.315834 1.453292 0.000000 7.010395 2.540933 3.675017 2.422172 2.431336 2.437537 0.000000 7.522216 1.453942 2.482444 2.372138 2.424159 1.499970 1.557568 0.000000 8.417446 3.655124 3.618612 1.480665 3.272907 3.338006 1.564572 2.472734 0.000000 6.175598 3.426301 4.799586 3.625028 1.518780 2.391533 1.559253 2.468695 2.621496 0.000000 10.865647 4.803416 2.954532 1.479583 5.069166 4.630062 3.856266 3.797102 2.611399 4.995523 0.000000 9.034312 2.424380 1.268949 1.376068 3.486877 2.539089 2.465282 1.541954 2.394154 3.636540 2.502411 0.000000 11.353013 5.546977 4.012123 2.517304 6.200932 5.829879 4.512658 4.748671 3.196001 5.799899 1.549505 3.583791 0.000000 11.478921 5.901017 4.061375 2.508518 5.259755 5.117963 4.590830 4.671680 3.220611 5.356542 1.549900 3.563035 2.555370 0.000000 4.649232 3.782386 5.848207 4.953283 2.509751 3.256860 2.597873 3.368794 3.929590 1.527438 6.376299 4.780649 7.053000 6.853917 0.000000 12.896714 6.948231 5.023924 3.870270 7.535652 7.143515 6.022305 6.158962 4.651780 7.249954 2.543582 4.851760 1.548470 2.986426 8.556117 0.000000 13.007537 7.235268 5.065677 3.865870 6.783011 6.576668 6.081528 6.100976 4.669016 6.900604 2.545876 4.838178 2.988843 1.548179 8.392831 2.554877 0.000000 13.438292 7.755969 5.743534 4.377233 7.680138 7.479369 6.533183 6.743606 5.035984 7.521783 2.981010 5.479844 2.557971 2.557175 8.937156 1.547579 1.547600 0.000000 8.065528 4.668395 4.824545 3.899285 1.484402 2.429160 3.322474 3.380794 3.521193 2.537923 4.883708 3.921068 6.141925 4.633750 3.743412 7.291863 6.076877 7.141524 0.000000 4.106885 5.196835 7.195841 6.106196 3.422517 4.464799 3.818928 4.733932 4.927581 2.541081 7.458043 6.087642 8.084095 7.754685 1.417485 9.556629 9.279370 9.811841 4.357128 0.000000 4.113009 3.241960 5.804218 5.389159 3.285120 3.482184 3.066183 3.413183 4.598847 2.580167 6.861567 4.921690 7.487505 7.584381 1.419919 9.020125 9.101014 9.598611 4.716993 2.439557 0.000000 2.796217 5.998621 8.289962 7.371421 4.640490 5.543120 5.001163 5.808075 6.216843 3.853497 8.758073 7.246038 9.325631 9.133635 2.468365 10.825524 10.660266 11.153784 5.655583 1.412273 2.834057 0.000000 2.797712 4.395541 7.103225 6.783148 4.534322 4.775820 4.445730 4.780621 5.956318 3.875477 8.251203 6.287940 8.809467 8.987492 2.462856 10.351582 10.503701 10.965454 5.935527 2.821141 1.413061 2.459357 0.000000 1.827594 5.643518 8.224496 7.636671 5.069674 5.645217 5.227913 5.800713 6.627666 4.348104 9.082461 7.305346 9.625337 9.658422 2.821645 11.162079 11.190535 11.655969 6.310075 2.422160 2.430069 1.407473 1.407299 0.000000 6.609410 2.576255 4.179473 3.071370 3.345922 3.278282 1.100432 2.189253 2.205678 2.226051 4.424569 3.083879 4.765413 5.348171 2.685795 6.313400 6.764309 7.008333 4.371228 3.880124 2.829496 4.867672 4.070906 4.919963 0.000000 8.657977 4.243686 4.287418 2.131234 4.254952 4.349535 2.220474 3.307847 1.105236 3.334260 2.884357 3.158034 2.889505 3.599521 4.423995 4.361650 4.861034 4.883077 4.543262 5.319252 5.038491 6.531017 6.302308 6.931831 2.364066 0.000000 8.648936 4.485913 4.311421 2.139176 3.144012 3.582798 2.222553 3.151001 1.106119 2.638696 2.958247 3.118143 3.673341 2.999268 4.071666 4.953990 4.477091 4.997876 2.976162 4.841217 5.015557 6.215346 6.351801 6.838539 3.019687 1.785907 0.000000 6.593526 4.446242 5.480018 3.904191 2.133497 3.265421 2.207752 3.358276 2.681671 1.105587 5.098148 4.257036 5.821889 5.205321 2.147710 7.202994 6.714286 7.300392 2.543641 2.600444 3.445916 4.006641 4.602007 4.800119 2.842339 3.263288 2.305913 0.000000 11.376749 4.823759 2.429518 2.059356 5.490481 4.788860 4.446995 3.999831 3.459549 5.621236 1.108807 2.495588 2.169331 2.173235 6.960343 2.776818 2.782880 3.340296 5.347333 8.136578 7.292769 9.402116 8.675234 9.615126 5.006336 3.825849 3.888627 5.876899 0.000000 6.910273 2.351179 3.733204 4.209360 2.054091 1.031940 3.108984 2.072754 4.237256 2.944046 5.535342 3.247453 6.693408 6.108093 3.354070 8.019964 7.539686 8.435160 3.192810 4.550849 3.230546 5.420181 4.355403 5.313687 3.728684 5.181059 4.555073 3.928779 5.595918 0.000000 10.989520 5.828469 4.740159 2.805072 6.138599 6.009756 4.354280 4.948271 2.937453 5.529329 2.191435 4.053271 1.109749 2.825525 6.741467 2.177898 3.390349 2.828852 6.065779 7.634956 7.303745 8.872391 8.587216 9.275287 4.540654 2.351246 3.283543 5.383232 3.092889 6.907594 0.000000 11.102023 5.135757 3.808125 2.736135 6.407204 5.877745 4.477065 4.612776 3.438265 5.921923 2.185226 3.501361 1.106413 3.511742 7.024622 2.196836 3.992703 3.520337 6.589388 8.141479 7.258774 9.291622 8.522741 9.437906 4.518369 3.041014 4.179422 6.103248 2.498619 6.630198 1.786487 0.000000 11.319161 5.766489 3.894182 2.721070 4.763791 4.612668 4.609176 4.475554 3.476272 5.161972 2.184759 3.463494 3.511265 1.106709 6.680068 3.989813 2.196849 3.519965 3.971051 7.576139 7.426740 8.960589 8.832140 9.494282 5.516297 4.132828 3.132671 5.067384 2.503149 5.585445 3.830952 4.346212 0.000000 11.120015 6.173888 4.780819 2.793581 5.147058 5.293482 4.433960 4.868188 2.961144 5.041786 2.190013 4.031132 2.824558 1.110134 6.521758 3.390011 2.179045 2.830689 4.467978 7.269336 7.402372 8.659640 8.771888 9.306854 5.164391 3.204620 2.472137 4.681277 3.094641 6.318442 2.641065 3.829640 1.787055 0.000000 13.336770 7.608411 5.889694 4.691712 8.357907 8.002152 6.647171 6.914344 5.296931 7.917737 3.504740 5.688243 2.186895 3.989913 9.143144 1.106737 3.516320 2.193220 8.186374 10.104406 9.577494 11.327616 10.857339 11.648641 6.789115 4.798809 5.646052 7.836120 3.788427 8.859545 2.496665 2.534427 5.036733 4.213863 0.000000 13.351857 6.986943 4.767884 4.161182 7.865805 7.287088 6.444203 6.317889 5.204451 7.727228 2.814525 4.882464 2.180571 3.400899 9.028519 1.109194 2.837986 2.181553 7.656410 10.124036 9.377355 11.379480 10.715416 11.623543 6.753164 5.052351 5.594064 7.806786 2.589605 8.099799 3.090655 2.504772 4.225879 4.074560 1.778407 0.000000 13.465928 7.287732 4.816440 4.159338 7.115492 6.708137 6.504346 6.261205 5.222685 7.387204 2.819193 4.870900 3.406220 2.180457 8.868881 2.839549 1.109210 2.181818 6.454260 9.852539 9.460979 11.217097 10.871353 11.654230 7.197513 5.510378 5.158407 7.338950 2.599168 7.604393 4.077395 4.232614 2.503496 3.091577 3.849408 2.672643 0.000000 13.517200 8.050949 5.949960 4.684251 7.172001 7.123347 6.736840 6.824731 5.320957 7.363772 3.506712 5.667499 3.991252 2.187013 8.879134 3.516403 1.106815 2.193401 6.266875 9.651155 9.705441 11.054766 11.102067 11.693152 7.492030 5.555963 4.917481 7.054549 3.795811 8.106610 4.212434 5.038603 2.536139 2.497331 4.360228 3.848835 1.778226 0.000000 14.542830 8.746348 6.580391 5.418933 8.724959 8.486755 7.624534 7.771475 6.138065 8.616188 3.979378 6.447727 3.516972 3.516206 10.038992 2.190214 2.190145 1.106804 8.131987 10.912745 10.688700 12.258207 12.058006 12.760868 8.091400 5.974012 6.090275 8.390226 4.151643 9.430548 3.838446 4.361414 4.361077 3.840688 2.537068 2.499343 2.498611 2.538025 0.000000 13.217576 8.039580 6.334229 4.613757 7.693487 7.686955 6.501894 6.959780 4.946726 7.386638 3.407781 5.864586 2.841198 2.841548 8.770499 2.181636 2.181575 1.109908 7.124886 9.518693 9.539021 10.854578 10.873076 11.451326 6.940552 4.659723 4.777969 7.020746 4.042214 8.675736 2.660600 3.851249 3.852540 2.663687 2.502053 3.093988 3.094021 2.501233 1.779431 0.000000 8.090116 0.998968 2.284186 3.579640 4.159225 2.878102 3.290483 1.983519 4.121076 4.282933 4.708630 2.334121 5.477584 5.890844 4.758267 6.758980 7.099640 7.634209 5.173993 6.173033 4.214300 6.982236 5.311083 6.593316 3.385499 4.705021 4.981391 5.263076 4.503639 2.806882 5.940465 5.001426 5.743420 6.332832 7.446209 6.641845 7.006175 7.968050 8.557744 8.049379 0.000000 7.905809 5.514908 5.864775 4.683706 2.113633 3.371695 3.871145 4.256079 4.033285 2.778521 5.617845 4.882343 6.758513 5.213831 3.795857 7.894282 6.620407 7.629652 1.104529 4.043352 4.976959 5.331353 6.071743 6.198595 4.832890 4.926369 3.296308 2.406062 6.208686 4.039102 6.522424 7.268910 4.623306 4.836610 8.733664 8.370254 7.123723 6.685400 8.619242 7.466510 6.119547 0.000000 8.854582 4.742108 4.353890 3.139758 2.194624 2.763929 3.214098 3.322363 2.922604 2.893125 3.920286 3.437244 5.198689 3.535226 4.325563 6.262913 4.970281 6.043223 1.113903 5.037603 5.286348 6.403998 6.600037 7.054858 4.302455 3.935238 2.273275 2.774156 4.440791 3.711619 5.147049 5.753048 2.894781 3.383820 7.176963 6.648359 5.388398 5.168094 7.024505 6.042310 5.137026 1.808845 0.000000 8.578848 5.061380 5.005994 4.527909 2.106478 2.663789 4.186864 3.889024 4.426521 3.462780 5.410256 4.335153 6.797352 5.092962 4.513098 7.849553 6.431469 7.645917 1.101321 5.122324 5.328116 6.317513 6.482437 6.891523 5.237250 5.493697 3.945862 3.603866 5.690694 3.239676 6.853466 7.246538 4.246446 5.097963 8.813109 8.095110 6.661470 6.564193 8.572182 7.739032 5.436073 1.788657 1.789871 0.000000 4.962713 5.862911 7.531106 6.189654 3.551336 4.813731 4.116435 5.159106 4.932251 2.733482 7.431289 6.364332 8.065731 7.520066 2.180115 9.469567 9.008856 9.562701 4.124448 1.097041 3.436554 2.166532 3.918143 3.413818 4.340884 5.316381 4.610206 2.345299 8.193791 5.072411 7.532953 8.263459 7.335591 6.921216 10.023700 10.109959 9.661379 9.268426 10.647656 9.184332 6.807902 3.563746 4.761674 4.943512 0.000000 4.962875 2.238278 4.958287 4.871141 3.328053 3.058989 2.786495 2.740808 4.339349 2.809980 6.335207 4.210279 6.971689 7.216120 2.189293 8.487880 8.690368 9.178598 4.794064 3.439840 1.095577 3.929497 2.165193 3.417613 2.509918 4.810723 4.942300 3.832836 6.639139 2.739969 6.929679 6.643193 7.071961 7.179774 9.061210 8.740867 8.948871 9.381493 10.244306 9.230992 3.183379 5.278543 5.235654 5.333709 4.352995 0.000000 2.925294 7.080084 9.305802 8.274006 5.480690 6.500522 5.947094 6.825911 7.053574 4.727595 9.618298 8.232314 10.161522 9.890468 3.461577 11.636096 11.399657 11.885638 6.334706 2.187137 3.927774 1.093747 3.447845 2.177720 5.836133 7.325171 6.942424 4.692028 10.313511 6.405491 9.636948 10.181445 9.716188 9.337186 12.116283 12.243858 12.010860 11.724197 12.983886 11.514352 8.064057 5.850000 7.102511 6.982475 2.505892 5.023161 0.000000 2.924873 4.549943 7.372306 7.333737 5.322658 5.318009 5.110849 5.233630 6.647089 4.761036 8.793462 6.699964 9.315106 9.653585 3.455908 10.850286 11.142573 11.574752 6.773538 3.915029 2.183542 3.446867 1.093915 2.175906 4.636835 6.965001 7.159778 5.576020 9.121259 4.758840 9.172124 8.916962 9.508437 9.523140 11.333106 11.137815 11.437919 11.805513 12.651228 11.548091 5.361658 7.011288 7.414623 7.245731 5.012011 2.497835 4.345771 0.000000 C18H24ClN3O2 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 0 325.66449999999975 AuxInfo=1/0/N:19,18,16,17,13,14,20,21,22,23,9,15,24,11,7,10,12,8,1,6,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,17.3,23.1/rA:48ClOO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s6s7;s4s7;s5s7;s4;s3s4s8;s11;s11;s10;s13;s14;s16s17;s5;s15;s15;s20;s21;s1s22s23;s7;s9;s9;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s2;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5705276 0.0863285 0.0847332 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= 19306 NPrTT= 96716 LenC2= 16106 LenP2D= 50207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.90D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 273 273 273 274 274 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1473.19000529196 -1473.13112837110 0.058876920860 -1473.46294979744 -0.331821426349 -1473.39638958414 0.066560213309 -1473.61628290361 -0.219893319470 -1473.64106892955 -0.024786025944 -1473.64280334984 -0.001734420286 -1473.64319471639 -0.000391366556 -1473.64322552347 -0.000030807074 -1473.64322999133 -0.000004467860 -1473.64362177446 -0.000391783137 -1473.64362763183 -0.000005857370 -1473.64362724730 0.000000384531 -1473.64362773812 -0.000000490816 -1473.64362775664 -0.000000018527 -1473.64362775885 -0.000000002206 -1473.64362775920 -0.000000000352 -1473.64362775917 0.000000000036 -1473.64362775920 -0.000000000034 -1473.64362776 19 1.467337459982e+03 -7.915014901390e+03 2.743362585544e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 939524096 MDV= 939343111 LenX= 939343111 LenY= 939255054 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523316 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= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 3.84D+02 8.65D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.02D+02 2.77D+00. 144 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 5.10D-01 9.91D-02. 144 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 5.69D-04 3.80D-03. 89 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 9.81D-08 3.14D-05. 6 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 8.13D-12 2.77D-07. 2 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 2.90D-15 6.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 673 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.236 3.482 206.252 -11.258 -1.579 161.441 451.543 -1.330 425.168 -31.568 14.384 273.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8018.300S 2018-04-13T00:21:23.000+02:00 -100.69844 -18.77798 -18.74397 -14.04387 -14.02455 -14.01443 -9.99963 -9.99776 -9.96491 -9.95569 -9.94984 -9.94598 -9.92931 -9.92142 -9.91965 -9.91748 -9.91746 -9.91711 -9.90956 -9.90521 -9.90517 -9.90176 -9.90175 -9.89964 -9.17746 -7.00315 -6.98954 -6.98921 -0.97366 -0.94076 -0.90452 -0.87749 -0.80693 -0.76925 -0.76585 -0.74371 -0.73285 -0.69116 -0.68755 -0.68069 -0.67047 -0.64849 -0.62896 -0.58212 -0.56935 -0.55973 -0.55624 -0.54472 -0.52767 -0.51352 -0.50472 -0.48808 -0.47174 -0.45501 -0.45355 -0.43457 -0.43046 -0.42314 -0.42022 -0.41024 -0.40640 -0.40362 -0.39719 -0.38926 -0.38449 -0.37479 -0.36931 -0.36213 -0.35809 -0.35519 -0.35417 -0.34493 -0.34313 -0.34284 -0.33724 -0.32779 -0.31538 -0.31113 -0.31031 -0.30805 -0.29758 -0.28831 -0.28359 -0.28116 -0.27606 -0.26473 -0.26265 -0.23658 -0.22339 -0.21830 -0.21477 -0.20668 -0.17016 -0.04870 -0.04641 -0.03446 -0.01126 0.04092 0.04812 0.06046 0.06389 0.07431 0.07594 0.08139 0.08639 0.09146 0.09312 0.09651 0.09987 0.10645 0.11046 0.11422 0.12552 0.13078 0.13715 0.14126 0.14606 0.14879 0.15507 0.15872 0.16138 0.16267 0.17004 0.17206 0.17641 0.17929 0.18434 0.18838 0.19123 0.19627 0.19892 0.20126 0.20620 0.21197 0.21483 0.21900 0.22454 0.22806 0.23142 0.24007 0.24504 0.24938 0.25806 0.26467 0.27849 0.28413 0.28814 0.29244 0.29588 0.29790 0.30458 0.31686 0.32247 0.32641 0.33034 0.33427 0.33689 0.34788 0.35134 0.35657 0.35884 0.36278 0.36702 0.36919 0.37881 0.38272 0.38685 0.39352 0.40134 0.40212 0.40735 0.41557 0.41821 0.42583 0.43504 0.43681 0.44051 0.44736 0.45002 0.45951 0.46374 0.46828 0.47351 0.48373 0.49326 0.50900 0.51113 0.51480 0.52714 0.53937 0.54329 0.55502 0.57837 0.59216 0.60951 0.61227 0.62243 0.63485 0.64569 0.66342 0.66580 0.68497 0.68574 0.69116 0.70176 0.70904 0.72934 0.74034 0.75521 0.75986 0.77568 0.78440 0.78721 0.80560 0.82201 0.83487 0.83662 0.84526 0.87973 0.88530 0.89864 0.90464 0.90970 0.91452 0.93390 0.94939 0.95669 0.95722 0.97008 0.98067 0.98988 1.00802 1.01437 1.01654 1.02782 1.04530 1.06433 1.07378 1.08367 1.09694 1.10422 1.10723 1.11590 1.13390 1.14212 1.14479 1.15719 1.17851 1.18202 1.20432 1.21536 1.22075 1.22617 1.25572 1.27198 1.30958 1.35627 1.38324 1.41987 1.43601 1.45440 1.50178 1.50609 1.54262 1.56120 1.63105 1.69686 1.79611 5.87937 5.91092 5.91491 8.81033 22.30430 22.42431 22.47602 22.50733 22.55149 22.56902 22.57455 22.59108 22.59263 22.62264 22.62977 22.65750 22.66326 22.67632 22.68557 22.69755 22.71329 22.78143 31.49521 31.51017 31.54487 41.55075 41.55613 217.71169 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 Cl O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.065748 -0.454766 -0.273346 -0.165965 -0.089445 -0.283618 -0.236755 -0.050809 -0.443570 -0.358466 0.029993 0.171257 -0.436419 -0.434210 0.591999 -0.394635 -0.395139 -0.394047 -0.614717 -0.442406 -0.393280 -0.218536 -0.242997 -0.104508 0.298069 0.240682 0.232212 0.229478 0.247625 0.313638 0.188852 0.221280 0.219182 0.190283 0.203827 0.203629 0.203948 0.203508 0.206399 0.190439 0.380713 0.214399 0.204208 0.255096 0.228046 0.317466 0.253012 0.254141 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 Cl O O N N N C C C C C C C C C C C C C C C C C C -0.065748 -0.074052 -0.273346 -0.165965 -0.089445 0.030020 0.061315 -0.050809 0.029324 -0.128988 0.277618 0.171257 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8697 21.0908 32.8628 47.6217 58.9064 68.9834 81.2369 113.5801 136.2756 159.5311 173.2525 192.2538 206.0285 214.3051 222.1895 225.6776 275.6356 276.1446 291.5001 320.0554 327.8346 329.7980 373.1980 390.0213 411.1291 412.9025 433.3026 445.3004 449.6868 472.8334 489.2990 499.2011 523.8782 589.2128 623.2398 640.5513 662.4820 671.0137 689.4718 696.6024 722.3386 728.2569 773.6258 782.4911 793.5619 804.4323 835.9675 840.2981 843.9146 856.7193 876.8492 894.3749 911.6588 916.7670 951.1190 960.5307 961.7785 989.8989 992.5131 999.6625 1012.1478 1028.3953 1038.4755 1045.7300 1053.6448 1056.1867 1072.1220 1074.7931 1099.5370 1109.7474 1111.0901 1119.5814 1134.5926 1160.2397 1165.1975 1185.2171 1189.7752 1192.9306 1196.2960 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