Gaussian 09 GINC-KIMIK2020 CBGUSER 000289954 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 361.6965999999997 0 1 AuxInfo=1/0/N:16,27,24,25,19,20,21,22,14,17,23,26,11,9,15,10,13,18,12,7,8,1,4,6,5,3,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,26.1,27.1/rA:49ClO1O1NNNCCCC3CC3C3C3C3CC3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6s7;s5s7;s7;s7;s2s5s8;s4s10;s10;s11;s5;s13;s3s6;s14;s17s19;s15;s15;s18;s21;s22;s1s23;s24s25;s9;s9;s11;s11;s4;s6;s14;s16;s16;s16;s17;s19;s20;s21;s22;s23;s23;s24;s25;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24068.inp" -scrdir="/scratch/" chk=000289954.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 000289954 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 35 16 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 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 9 9 10 10 11 11 11 13 14 14 15 15 16 16 16 17 17 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 26 26 27 26 12 18 8 13 32 9 12 16 8 18 33 8 9 10 11 12 28 29 13 14 15 30 31 17 19 34 21 22 35 36 37 20 38 23 20 39 40 24 41 25 42 26 43 44 27 45 27 46 47 48 49 1.7961 1.2139 1.2196 1.4946 1.431 1.0239 1.4877 1.385 1.4726 1.4715 1.3943 1.026 1.6063 1.5545 1.5148 1.5355 1.5706 1.1133 1.1094 1.4234 1.3847 1.5041 1.1139 1.1144 1.392 1.4072 1.0904 1.4043 1.4036 1.1023 1.1037 1.1083 1.4042 1.0854 1.522 1.3951 1.0878 1.0901 1.397 1.0895 1.3974 1.0888 1.5166 1.1103 1.1164 1.3986 1.089 1.3982 1.0888 1.1071 1.109 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 9 9 12 8 8 18 8 8 8 9 9 10 4 4 4 6 6 7 5 5 5 7 7 28 7 7 13 7 7 7 15 15 30 2 2 5 4 4 10 10 10 19 11 11 21 5 5 5 35 35 36 13 13 20 3 3 6 14 14 20 17 17 19 15 15 24 15 15 25 18 18 18 26 26 43 21 21 27 22 22 27 1 1 1 23 23 47 24 24 25 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 13 32 32 12 16 16 18 33 33 9 10 11 10 11 11 6 7 12 7 12 12 7 28 29 28 29 29 13 14 14 15 30 31 30 31 31 5 8 8 10 17 17 19 34 34 21 22 22 35 36 37 36 37 37 20 38 38 6 23 23 20 39 39 19 40 40 24 41 41 25 42 42 26 43 44 43 44 44 27 45 45 27 46 46 23 47 48 47 48 48 25 49 49 107.7282 114.9376 117.1166 114.2468 119.5423 122.972 123.5685 115.1703 121.1332 104.2303 101.855 112.8744 112.4503 112.0967 112.6167 106.9714 106.5162 111.0816 116.744 110.4094 105.0841 105.826 110.6021 109.8776 111.1314 111.5974 107.8267 110.6318 129.7919 119.5734 114.1997 108.8499 109.3312 110.0325 109.0712 104.9464 126.1656 125.4985 107.9576 111.5891 126.4599 121.9061 119.0084 120.8865 120.1051 120.1629 120.4326 119.3851 110.064 111.8274 109.5019 109.1953 108.2733 107.8887 117.529 121.5318 120.9382 122.3685 122.7122 114.9166 120.8222 119.2665 119.9112 121.1551 119.0414 119.8029 120.1978 119.8966 119.9047 120.1974 120.0658 119.7342 111.0248 111.9388 107.6083 111.2829 109.7853 104.9456 120.2404 119.8017 119.9577 120.2466 119.8117 119.9412 109.3275 107.386 107.4219 111.7387 112.1965 108.5661 119.7305 120.1248 120.1442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 32 32 32 8 8 32 32 12 12 12 16 16 16 9 9 16 16 9 9 9 12 12 12 18 18 18 33 33 33 8 8 33 33 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 8 9 9 9 10 10 10 4 4 6 6 7 7 7 7 14 14 7 7 13 13 7 7 30 30 31 31 4 4 10 10 10 10 34 34 11 11 22 22 11 11 21 21 13 13 38 38 3 3 3 6 6 6 14 14 39 39 15 15 41 41 15 15 42 42 18 18 18 43 43 43 44 44 44 21 21 45 45 22 22 46 46 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 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 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 12 12 12 12 16 16 16 16 16 16 8 8 8 8 8 8 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 6 7 12 6 7 12 10 17 10 17 7 28 29 7 28 29 2 8 2 8 35 36 37 35 36 37 4 7 12 4 7 12 3 23 3 23 4 6 12 4 6 12 4 6 12 5 28 29 5 28 29 5 28 29 13 14 13 14 13 14 15 30 31 15 30 31 15 30 31 2 5 2 5 2 5 4 17 4 17 19 34 19 34 21 22 21 22 21 22 20 38 20 38 20 39 20 39 24 41 24 41 25 42 25 42 19 40 19 40 26 43 44 26 43 44 17 40 17 40 27 45 27 45 27 46 27 46 1 47 48 1 47 48 1 47 48 25 49 25 49 24 49 24 49 -138.7404 -13.2028 100.7019 88.6986 -145.7638 -31.8591 9.9777 -172.4386 141.3557 -41.0606 16.3877 -104.0679 137.0055 176.6657 56.2101 -62.7165 177.4288 -9.3454 17.913 -168.8613 61.8325 -59.7248 -179.2549 -139.6834 98.7593 -20.7707 -172.7174 68.1638 -51.7321 11.3628 -107.756 132.3481 -3.3382 177.2417 172.3472 -7.0729 128.5014 -112.1351 10.5655 11.3855 130.749 -106.5504 -109.615 9.7485 132.4491 -15.6077 104.5023 -135.1002 93.9105 -145.9794 -25.5819 -138.0037 -17.8936 102.5039 -5.8005 173.5677 -116.8093 62.5589 115.3791 -65.2527 175.6316 52.2461 -61.8696 -67.0306 169.5839 55.4682 60.9669 -62.4185 -176.5342 57.0925 -116.1903 -61.4118 125.3055 171.8925 -1.3902 -2.212 -179.9229 178.3461 0.6352 179.9323 0.027 -0.7475 179.3472 -97.7678 83.8463 24.9764 -153.4094 139.5916 -38.7943 -177.3202 2.3268 0.033 179.68 0.2184 -179.87 -179.8755 0.0361 -178.8312 1.5149 -0.4284 179.9177 178.9384 -0.4752 0.54 -178.8735 -0.5767 179.7199 179.7741 0.0707 -88.7933 146.1747 31.3691 90.6246 -34.4074 -149.213 0.4632 -179.8356 -179.4479 0.2533 0.0472 179.9335 179.7011 -0.4127 -0.2712 -179.9925 179.1443 -0.577 -67.1258 174.14 51.9383 58.2744 -60.4598 177.3385 174.0134 55.2792 -66.9225 0.2255 179.9542 -179.6606 0.0681 -0.1136 -179.8423 179.6073 -0.1213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 22155 NPrTT= 112260 LenC2= 19507 LenP2D= 60644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.70D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00283 0.00329 0.00423 0.00517 0.00646 0.00759 0.00851 0.00943 0.01157 0.01210 0.01439 0.01676 0.01775 0.01906 0.02053 0.02056 0.02086 0.02089 0.02093 0.02101 0.02105 0.02112 0.02116 0.02118 0.02120 0.02128 0.02150 0.02214 0.02300 0.02614 0.03383 0.03594 0.04214 0.04247 0.04813 0.05220 0.05369 0.05541 0.05620 0.05793 0.05889 0.06203 0.07278 0.07315 0.07603 0.07965 0.08216 0.08886 0.09170 0.09799 0.09894 0.10805 0.11304 0.12541 0.13250 0.15423 0.15556 0.15899 0.15945 0.15985 0.15995 0.15998 0.15999 0.15999 0.16000 0.16002 0.16005 0.16014 0.16030 0.16102 0.16466 0.18954 0.21126 0.21739 0.21968 0.21999 0.22020 0.22565 0.22595 0.22969 0.23065 0.23547 0.24147 0.24278 0.24442 0.24854 0.24971 0.25275 0.25780 0.26353 0.26627 0.28068 0.29456 0.30333 0.30994 0.31885 0.31925 0.32032 0.32218 0.32408 0.32479 0.32508 0.32581 0.32713 0.32783 0.32893 0.33016 0.33252 0.33427 0.34271 0.34815 0.34841 0.34937 0.34967 0.34995 0.35076 0.35140 0.35374 0.35494 0.35667 0.36545 0.37492 0.39319 0.41606 0.41653 0.41755 0.43327 0.43540 0.43730 0.43936 0.45224 0.45522 0.45840 0.45930 0.46079 0.46397 0.46895 0.49217 0.79833 0.96301 RFO step: Lambda=-6.26968469D-08. 1 2 3 0.00138410 0.00000121 0.00000000 0.00000091 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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2.06930 2.07112 2.67002 2.07194 2.67001 2.07333 2.88620 2.08707 2.09708 2.67246 2.07109 2.67269 2.07115 2.07687 2.07759 2.07083 1.89228 1.99346 2.06634 1.99107 2.12971 2.14313 2.16390 2.00634 2.11272 1.80687 1.76044 1.96401 1.96846 1.97326 1.97294 1.86931 1.85132 1.92048 2.06048 1.94128 1.81730 1.82162 1.91233 1.92982 1.94044 1.95267 1.90569 1.92170 2.26987 2.09162 2.01443 1.87568 1.88121 1.91391 1.90278 1.87050 2.22874 2.16504 1.88644 1.93433 2.22591 2.12294 2.08236 2.10589 2.09491 2.11260 2.10727 2.06278 1.93307 1.93374 1.88613 1.90113 1.90946 1.89990 2.05920 2.11604 2.10791 2.13732 2.12157 2.02420 2.09812 2.09139 2.09366 2.11206 2.08193 2.08916 2.11204 2.08192 2.08923 2.11213 2.08441 2.08635 1.94517 1.96325 1.86471 1.93248 1.87934 1.87420 2.09770 2.09022 2.09524 2.09725 2.09108 2.09476 1.92248 1.83501 1.83946 1.96599 1.94202 1.95143 2.08427 2.09966 2.09916 -2.54708 -0.33180 1.62379 1.39084 -2.67706 -0.72148 0.20980 -2.93674 2.51679 -0.62975 0.37687 -1.70245 2.47943 -2.96904 1.23482 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2.98444 2.99519 0.95262 -1.25462 0.00909 3.13616 -3.12448 0.00260 -0.00577 -3.13285 3.12027 -0.00681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.008429 0.001384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.919766e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 9 9 10 10 11 11 11 13 14 14 15 15 16 16 16 17 17 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 26 26 27 26 12 18 8 13 32 9 12 16 8 18 33 8 9 10 11 12 28 29 13 14 15 30 31 17 19 34 21 22 35 36 37 20 38 23 20 39 40 24 41 25 42 26 43 44 27 45 27 46 47 48 49 1.8975 1.2656 1.2715 1.4806 1.4201 1.0278 1.4752 1.373 1.4611 1.4688 1.3754 1.0225 1.5919 1.5593 1.5357 1.5656 1.5651 1.1066 1.1044 1.4204 1.4054 1.5229 1.1061 1.1044 1.4095 1.4193 1.0951 1.4197 1.4204 1.1055 1.107 1.1023 1.4163 1.0953 1.5333 1.4151 1.095 1.096 1.4129 1.0964 1.4129 1.0971 1.5273 1.1044 1.1097 1.4142 1.096 1.4143 1.096 1.099 1.0994 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 13 9 9 12 8 8 18 8 8 8 9 9 10 4 4 4 6 6 7 5 5 5 7 7 28 7 7 13 7 7 7 15 15 30 2 2 5 4 4 10 10 10 19 11 11 21 5 5 5 35 35 36 13 13 20 3 3 6 14 14 20 17 17 19 15 15 24 15 15 25 18 18 18 26 26 43 21 21 27 22 22 27 1 1 1 23 23 47 24 24 25 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 13 32 32 12 16 16 18 33 33 9 10 11 10 11 11 6 7 12 7 12 12 7 28 29 28 29 29 13 14 14 15 30 31 30 31 31 5 8 8 10 17 17 19 34 34 21 22 22 35 36 37 36 37 37 20 38 38 6 23 23 20 39 39 19 40 40 24 41 41 25 42 42 26 43 44 43 44 44 27 45 45 27 46 46 23 47 48 47 48 48 25 49 49 108.4151 114.2118 118.3891 114.0833 122.0211 122.7935 123.9794 114.9549 121.0526 103.5253 100.8626 112.5308 112.789 113.0676 113.0304 107.1114 106.0741 110.0357 118.0466 111.2283 104.1236 104.366 109.5689 110.5721 111.1836 111.8757 109.1903 110.1047 130.0542 119.8411 115.4193 107.4604 107.7907 109.6553 109.0222 107.1766 127.6999 124.0473 108.0827 110.8295 127.5354 121.6345 119.3107 120.6587 120.0296 121.0379 120.7431 118.1881 110.7626 110.7909 108.0604 108.9286 109.4011 108.863 117.9838 121.2401 120.774 122.4588 121.5654 115.9705 120.2138 119.8281 119.9574 121.0118 119.2864 119.6995 121.0122 119.2845 119.7031 121.0154 119.4281 119.5394 111.4479 112.4713 106.8526 110.7217 107.6826 107.386 120.1887 119.761 120.0486 120.1647 119.8093 120.02 110.1516 105.1465 105.3847 112.6389 111.2642 111.8173 119.4193 120.3017 120.2737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 32 32 32 8 8 32 32 12 12 12 16 16 16 9 9 16 16 9 9 9 12 12 12 18 18 18 33 33 33 8 8 33 33 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 8 9 9 9 10 10 10 4 4 6 6 7 7 7 7 14 14 7 7 13 13 7 7 30 30 31 31 4 4 10 10 10 10 34 34 11 11 22 22 11 11 21 21 13 13 38 38 3 3 3 6 6 6 14 14 39 39 15 15 41 41 15 15 42 42 18 18 18 43 43 43 44 44 44 21 21 45 45 22 22 46 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 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 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 12 12 12 12 16 16 16 16 16 16 8 8 8 8 8 8 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 6 7 12 6 7 12 10 17 10 17 7 28 29 7 28 29 2 8 2 8 35 36 37 35 36 37 4 7 12 4 7 12 3 23 3 23 4 6 12 4 6 12 4 6 12 5 28 29 5 28 29 5 28 29 13 14 13 14 13 14 15 30 31 15 30 31 15 30 31 2 5 2 5 2 5 4 17 4 17 19 34 19 34 21 22 21 22 21 22 20 38 20 38 20 39 20 39 24 41 24 41 25 42 25 42 19 40 19 40 26 43 44 26 43 44 17 40 17 40 27 45 27 45 27 46 27 46 1 47 48 1 47 48 1 47 48 25 49 25 49 24 49 24 -145.9438 -19.0244 93.0234 79.6961 -153.3846 -41.3368 12.0238 -168.2631 144.1896 -36.0974 21.5894 -97.5499 142.0501 -170.1056 70.7551 -49.6449 175.4397 -9.1915 7.2366 -177.3946 63.2385 -57.7608 -176.941 -129.4789 109.5218 -9.6584 -168.0995 72.411 -47.8243 13.2075 -106.282 133.4827 -4.9568 174.2215 173.66 -7.1617 134.9253 -105.0446 18.8111 18.0651 138.0953 -98.049 -102.6573 17.3728 141.2285 -23.7744 94.2644 -143.3589 84.3634 -157.5978 -35.2211 -145.8339 -27.7952 94.5815 -11.5329 168.4969 -121.3443 58.6854 108.834 -71.1362 -177.9929 59.3314 -55.8864 -61.129 176.1953 60.9775 68.551 -54.1248 -169.3426 55.3666 -120.2114 -63.1647 121.2573 168.6739 -6.9041 0.5068 -179.2259 -179.5194 0.7478 179.5288 -0.8375 -0.439 179.1947 -93.0195 89.0376 28.4809 -149.462 145.5357 -32.4073 179.8719 0.3897 -0.4431 -179.9253 -0.1459 179.5444 -179.7819 -0.0916 -179.0248 0.844 -1.0307 178.8382 179.2227 0.7329 1.2224 -177.2674 -0.155 -179.6081 179.3297 -0.1234 -44.724 -169.7459 72.6626 136.0896 11.0678 -106.5238 0.4502 179.9011 -179.2397 0.2112 0.1719 179.7117 -179.6964 -0.1566 -0.5559 -179.6647 177.9323 -1.1765 -71.529 171.4313 44.9618 54.4636 -62.576 170.9544 171.5879 54.5482 -71.9213 0.5205 179.6888 -179.0179 0.1504 -0.3307 -179.4993 178.7761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 361.6965999999997 AuxInfo=1/0/N:16,27,24,25,19,20,21,22,14,17,23,26,11,9,15,10,13,18,12,7,8,1,4,6,5,3,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,26.1,27.1/rA:49ClO1O1NNNCCCC3CC3C3C3C3CC3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6s7;s5s7;s7;s7;s2s5s8;s4s10;s10;s11;s5;s13;s3s6;s14;s17s19;s15;s15;s18;s21;s22;s1s23;s24s25;s9;s9;s11;s11;s4;s6;s14;s16;s16;s16;s17;s19;s20;s21;s22;s23;s23;s24;s25;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.214863 0.000000 4.107288 3.537324 0.000000 4.829237 3.055728 4.296138 0.000000 6.340556 2.318611 3.253457 3.424898 0.000000 3.176612 3.057906 2.291777 2.383898 3.470167 0.000000 4.691287 3.697534 3.278040 2.485731 2.427141 2.621563 0.000000 4.352413 2.480836 2.868310 1.494591 2.392993 1.471483 1.606262 0.000000 5.862297 3.579486 3.282614 3.582709 1.487693 3.537621 1.554482 2.494809 0.000000 5.495843 4.378008 4.745924 2.360642 3.275158 3.622447 1.514770 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5.932348 6.926897 8.397566 2.529087 9.254231 9.392669 7.103673 6.051762 1.527274 8.181539 7.286382 0.000000 7.030690 8.829454 7.151288 7.418071 6.837798 7.269639 5.256554 6.780967 5.370995 5.489482 4.378256 7.564097 6.796869 4.988885 2.855495 7.667098 7.564353 7.465543 5.975117 7.186444 2.450671 2.450483 8.466525 1.414189 1.414329 8.269155 0.000000 5.225960 4.119030 2.645424 4.351228 2.120018 3.594379 2.214337 3.022234 1.106619 3.506224 2.669909 2.965049 4.505597 4.204791 3.112854 2.939011 5.813584 3.452893 5.576143 6.245795 4.406651 2.963587 4.871084 5.298024 4.171073 5.176369 5.205826 0.000000 6.723052 4.409917 4.231664 4.271362 2.130928 4.502265 2.221366 3.388473 1.104367 2.695672 3.168469 3.249298 3.885049 2.919454 3.269001 2.811386 4.935603 4.818414 4.199610 5.043900 4.134556 3.375543 6.321189 4.901710 4.276830 6.819685 4.964460 1.802128 0.000000 4.185646 5.320532 4.119106 3.219897 4.482894 2.917093 2.171087 2.824883 3.533360 2.757549 1.106094 4.264092 3.293013 3.609400 2.162360 5.899609 4.414381 3.651828 4.650733 4.974711 2.690348 3.411092 4.556954 4.078722 4.587924 5.037493 4.859776 3.718111 4.093635 0.000000 3.258388 4.933258 2.718941 3.892500 3.831151 2.622443 2.174220 2.801555 2.832019 3.506157 1.104382 3.833423 4.258527 4.423966 2.152951 5.090885 5.589692 2.663114 5.714557 6.192473 3.391362 2.689751 3.687365 4.567206 4.072962 3.878502 4.845143 2.503376 3.598428 1.778930 0.000000 6.728873 2.690178 4.688280 1.027835 3.766776 2.797814 3.357395 2.120619 4.283887 3.217753 4.407672 2.629966 2.112146 4.463887 5.739466 4.919937 2.844837 4.040475 4.853096 4.200608 6.282693 6.767110 5.013102 7.636134 8.039369 6.378390 8.425233 5.035609 4.969167 4.200783 4.758340 0.000000 4.113862 3.722324 3.235769 2.400807 4.339939 1.022548 3.252624 2.114315 4.338305 4.025781 3.350748 3.306838 3.628310 5.386238 4.859506 5.665498 4.773921 2.094775 6.220917 5.960700 5.654531 5.773323 2.626443 7.047083 7.143341 3.881917 7.700827 4.530719 5.316612 2.998040 3.168132 2.739588 0.000000 7.619817 6.020709 6.120005 4.516551 4.258125 5.535489 2.961265 4.359439 3.244285 2.178063 3.440697 4.890322 3.443643 1.095141 3.025417 5.154391 3.954220 6.285029 2.183941 3.448633 2.864136 3.746848 7.665783 3.470376 4.227421 8.210427 4.109733 3.985856 2.607903 3.868297 4.418168 5.369014 5.984881 0.000000 8.392206 3.769214 4.966026 5.206411 2.121775 5.551928 4.167955 4.431214 2.900468 4.493294 5.484397 3.264976 5.091496 4.852612 5.918416 1.105456 5.935925 5.719634 5.719105 6.203010 6.820061 5.910955 7.189645 7.583894 6.773262 7.897066 7.563932 3.425545 2.710179 6.320860 5.670179 5.421414 6.442382 4.835820 0.000000 7.358621 3.633570 3.790466 5.504670 2.123346 5.056753 4.263807 4.351502 2.864309 5.138028 5.296717 3.154301 5.768965 5.779032 5.842959 1.107049 6.878921 4.794661 6.880610 7.361615 7.014340 5.607690 6.137148 7.823315 6.586408 6.654877 7.637112 2.810506 3.138655 6.220511 5.122812 5.741227 6.050730 5.693168 1.800434 0.000000 8.037715 2.501427 4.331670 4.871878 2.085267 4.929362 4.459696 4.075600 3.458721 5.005478 5.803913 2.555384 5.216516 5.769077 6.621448 1.102270 6.142349 4.985616 6.612192 6.774382 7.660496 6.734025 6.306081 8.631286 7.816528 7.181476 8.703444 3.855896 3.813429 6.517963 5.779029 4.813237 5.796691 5.992615 1.801821 1.797109 0.000000 8.685547 5.117923 7.112345 2.849133 5.507251 5.189247 4.609910 4.236816 5.677797 3.466594 5.545023 4.861461 2.188136 3.954421 6.427879 6.569524 1.095319 6.531444 3.458445 2.189346 6.369014 7.664596 7.531325 7.531158 8.655526 8.773483 8.600630 6.654834 5.893664 5.130559 6.329731 2.807445 4.975227 5.049506 6.631948 7.545012 6.610485 0.000000 9.608346 7.193909 8.158254 5.309815 5.967085 7.070105 4.834398 5.802506 5.370935 3.430052 5.463880 6.323713 3.901956 2.181672 5.244603 6.773167 3.452764 8.104740 1.095022 2.179264 4.631655 6.159945 9.428176 5.065562 6.492993 10.193580 6.001579 6.294542 4.787591 5.495019 6.533254 5.937462 7.278782 2.512056 6.291506 7.555288 7.374132 4.358619 0.000000 10.039133 6.838163 8.544448 4.695724 6.453974 6.932990 5.432318 5.752804 6.292137 3.915398 6.256620 6.311330 3.416868 3.447830 6.585549 7.357600 2.173907 8.195844 2.177279 1.095984 6.115818 7.748315 9.368458 6.907659 8.388584 10.417481 8.014699 7.326105 6.063393 5.976950 7.264937 4.982284 6.884537 4.350253 7.060126 8.322744 7.634196 2.512934 2.504928 0.000000 6.173573 7.150939 6.281343 4.831399 5.838475 5.297805 3.559681 4.771171 4.624499 3.263212 2.763313 6.004554 4.130974 3.058844 2.177242 7.098894 4.718940 6.048439 3.797760 4.555789 1.096421 3.431698 7.015063 2.175708 3.915815 7.331212 3.441527 4.956280 4.583079 2.485073 3.720070 5.837126 5.376065 2.965725 7.154845 7.475420 7.885656 5.620258 4.214855 5.381811 0.000000 4.691975 6.357320 3.984056 5.864674 4.470311 4.882857 3.506131 4.683021 3.146387 4.636687 2.760671 5.168004 5.843903 4.967077 2.180042 5.249077 7.077017 4.607264 6.364390 7.280481 3.432903 1.097145 5.643929 3.915639 2.174522 5.382890 3.440765 2.390305 3.318752 3.741316 2.494691 6.742924 5.596528 4.398255 5.553997 4.946069 6.219501 8.009969 6.882097 8.337562 4.340909 0.000000 2.952157 5.079648 3.355826 4.657542 5.780765 2.575978 5.011404 4.043567 5.766572 6.102067 4.686289 4.855497 5.890730 7.424206 6.041464 6.900511 7.058067 2.205781 8.389387 8.223935 7.002118 6.628791 1.104439 8.284863 7.972321 2.178536 8.720280 5.541963 6.832471 4.451950 3.996776 4.856692 2.285670 7.849855 7.846977 6.970176 6.985191 7.220750 9.415638 9.155642 6.906363 6.208504 0.000000 3.789190 4.574114 2.823073 5.250586 5.466415 3.072833 5.453527 4.371378 5.762764 6.692279 5.443623 4.600114 6.547637 8.040180 6.777716 6.278713 7.784627 2.137568 9.084697 8.967064 7.938991 7.110757 1.109717 9.181703 8.474893 2.143277 9.425401 5.421735 6.864744 5.529020 4.631989 5.280489 3.261203 8.405821 7.333746 6.193505 6.212592 7.961343 10.115973 9.931156 7.996977 6.457660 1.784294 0.000000 7.747777 9.244312 8.090459 7.206206 7.533274 7.566248 5.562677 6.998189 6.156077 5.286408 4.736872 8.025246 6.362106 4.571547 3.453730 8.556639 6.792734 8.104323 5.132523 6.227846 2.175956 3.914851 9.070330 1.095965 3.437742 9.103752 2.180195 6.314542 5.769040 4.775192 5.512828 8.210833 7.758653 3.950372 8.407072 8.782457 9.496606 7.758424 5.023525 6.873169 2.500222 5.011387 9.076416 10.078961 0.000000 6.640861 8.633355 6.466892 7.929936 6.514487 7.280062 5.520053 6.931639 5.124016 6.218543 4.734419 7.408422 7.578678 6.005102 3.454781 7.077653 8.590976 7.093221 7.228109 8.417685 3.915327 2.176489 8.060709 3.437530 1.095997 7.630192 2.180040 4.571360 4.806254 5.536746 4.773888 8.870726 7.913903 5.099067 7.071697 6.741255 8.147189 9.623577 7.391399 9.359055 5.011676 2.498734 8.563152 8.909020 4.346668 0.000000 2.428623 6.759856 3.952640 6.895279 7.050785 4.560214 6.540971 5.926393 6.889141 7.898363 5.932976 6.468185 8.019665 9.109783 6.947403 7.915665 9.305299 3.497659 10.268924 10.347968 8.069868 7.059118 2.198319 9.127146 8.246756 1.099023 9.213683 6.264928 7.916096 5.980647 4.928250 7.186720 4.643152 9.279956 8.914252 7.620485 8.099087 9.608599 11.220244 11.350203 8.264252 6.394912 2.571285 2.476849 10.022191 8.555682 0.000000 2.432310 5.869029 2.574151 6.326299 5.713410 3.985280 5.469666 5.086438 5.492794 6.953921 4.972857 5.410980 7.314828 8.086155 5.872506 6.452479 8.690961 2.683417 9.355759 9.613587 7.155421 5.756561 2.181544 8.146565 6.948597 1.099395 8.063550 4.724241 6.471846 5.340501 3.892398 6.719083 4.455724 8.122656 7.420625 6.027109 6.759346 9.152083 10.255819 10.671954 7.526676 4.937564 3.094282 2.572292 9.136032 7.160374 1.820609 0.000000 7.956743 9.865522 8.175331 8.478381 7.811181 8.363275 6.321338 7.860522 6.356551 6.484312 5.474048 8.600294 7.796930 5.855364 3.951318 8.550912 8.486821 8.531428 6.728568 7.993619 3.444856 3.444542 9.510991 2.182794 2.182620 9.242467 1.095827 6.174410 5.861258 5.934000 5.918690 9.483071 8.793418 4.920337 8.372149 8.483131 9.610241 9.531754 6.606510 8.752356 4.347425 4.346006 9.774021 10.469959 2.515883 2.515109 10.161181 9.002842 0.000000 0.1981331 0.1634316 0.1157904 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= 309 310 311 313 313 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 22155 NPrTT= 112260 LenC2= 19333 LenP2D= 59883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.24D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 306 306 306 307 307 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1586.19108794460 -1586.09681968548 0.094268259117 -1586.48396769393 -0.387148008445 -1586.54701051014 -0.063042816211 -1586.65837080373 -0.111360293589 -1586.66376028956 -0.005389485837 -1586.66489134579 -0.001131056223 -1586.66516182228 -0.000270476494 -1586.66519948062 -0.000037658343 -1586.66515570297 0.000043777655 -1586.66516817083 -0.000012467865 -1586.66516336207 0.000004808766 -1586.66516936115 -0.000005999083 -1586.66516954749 -0.000000186343 -1586.66516955492 -0.000000007423 -1586.66516955526 -0.000000000337 -1586.66516955527 -0.000000000010 -1586.66516955526 0.000000000010 -1586.66516956 18 1.580750246463e+03 -9.199609365299e+03 3.291330273746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08350988e-01 6.16039726e-01 -1.10597827e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025069462 -0.002145086 -0.028905248 0.054119003 -0.047130073 -0.000859637 -0.007810093 0.020288338 0.070031690 -0.007919912 0.008703389 0.010131919 -0.002127400 0.014449502 0.002922752 0.004173098 0.000749662 0.001793779 0.010107211 -0.011112988 0.002051601 0.000541587 0.002783950 -0.001891667 0.003196185 -0.002345872 0.008984563 0.013470153 -0.010099047 -0.006545668 0.013062704 0.010283893 -0.012311254 -0.054960514 0.041146323 0.001470685 0.014397995 0.008648262 0.001880961 -0.008843178 0.004635606 0.005467688 0.008792729 -0.002853120 -0.004629163 -0.000084501 -0.008680232 -0.004616837 -0.000326981 -0.004230394 -0.003076971 0.001392329 -0.033017092 -0.063211760 -0.011136166 0.004790274 0.003995129 -0.004360640 -0.009692549 -0.005874559 -0.000110908 -0.000610132 -0.004914740 0.001798427 0.000944376 0.003686337 0.018421919 -0.007191531 0.004475330 -0.008293452 0.000872756 -0.007558415 -0.000515251 0.004641169 0.010412941 0.022842601 0.019582368 0.015009919 -0.008498456 0.005365026 0.002213971 0.002069416 -0.005084615 -0.000756513 0.002190397 0.000195304 -0.001153143 -0.002737817 -0.001235574 0.005097919 -0.005112209 -0.004823547 0.000679242 0.003751336 -0.001727955 -0.000504259 -0.000113396 0.000950569 0.003031445 -0.001343411 0.000759931 0.001844871 -0.001473831 0.000312088 0.001210585 -0.000042055 0.003409816 -0.000881069 -0.002377533 0.002493543 -0.003111632 0.002330013 -0.004908009 -0.003753665 -0.005171415 0.000232987 0.000498518 -0.002974853 -0.002558946 -0.001441696 0.001146657 -0.001867424 -0.003454658 0.004020176 0.000763357 0.002486486 -0.004277470 0.002888789 -0.000592382 -0.007238585 0.001464659 -0.001543956 -0.003647054 0.000525238 -0.003134324 -0.000385099 0.002663575 0.004286878 -0.002693948 -0.002292020 0.001691264 0.002268521 -0.004192318 -0.001825843 -0.004446867 0.003253772 0.001192585 0.070031690 0.013503951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1586.68754869426 -1586.68756649156 -0.000017797300 -1586.68756627007 0.000000221486 -1586.68756657064 -0.000000300564 -1586.68756660510 -0.000000034465 -1586.68756661053 -0.000000005431 -1586.68756661119 -0.000000000655 -1586.68756661116 0.000000000030 -1586.68756661127 -0.000000000116 -1586.68756661 9 1.579801169008e+03 -9.097899988221e+03 3.241035056666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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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0.076937 0.087279 0.092589 0.093804 0.096725 0.101631 0.102621 0.110112 0.114796 0.121710 0.127909 0.132057 0.133887 0.137784 0.138934 0.141285 0.142211 0.145516 0.152380 0.154467 0.158538 0.164315 0.165439 0.172733 0.172884 0.175585 0.183757 0.188473 0.195853 0.202323 0.207037 0.211711 0.214611 0.220374 0.227525 0.233655 0.240338 0.241907 0.244203 0.249692 0.257711 0.262249 0.270548 0.274122 0.278169 0.281611 0.286275 0.289065 0.296118 0.301395 0.304082 0.314479 0.316298 0.319958 0.325279 0.329526 0.339756 0.345401 0.348593 0.353564 0.359686 0.364938 0.365431 0.366788 0.370778 0.376027 0.380381 0.387870 0.389517 0.395078 0.397111 0.398898 0.408824 0.413770 0.416593 0.422438 0.424329 0.428169 0.430660 0.439149 0.443725 0.451603 0.458558 0.463361 0.470455 0.478929 0.492114 0.494542 0.496662 0.508750 0.520049 0.528895 0.536679 0.540561 0.557562 0.561659 0.572368 0.580168 0.591027 0.594488 0.603195 0.612757 0.620753 0.627018 0.632018 0.637022 0.643865 0.651235 0.654637 0.668487 0.677866 0.680699 0.692726 0.707857 0.712527 0.726565 0.745509 0.751558 0.768461 0.781370 0.789279 0.793205 0.808548 0.814310 0.821069 0.835522 0.849337 0.866282 0.873372 0.880451 0.888455 0.897231 0.907271 0.915414 0.918600 0.929885 0.936017 0.948781 0.957499 0.961645 0.983053 0.988550 1.006450 1.011342 1.022763 1.035557 1.036958 1.055587 1.074701 1.078847 1.086769 1.096268 1.105248 1.108317 1.123197 1.133195 1.142735 1.151389 1.158883 1.181193 1.187464 1.205675 1.226011 1.241624 1.250911 1.258508 1.297138 1.311527 1.346037 1.359083 1.373448 1.438013 1.466734 1.495076 1.527075 1.548293 1.557583 1.625353 1.734342 1.808232 5.906160 5.921642 5.932738 8.651304 22.306846 22.372591 22.405900 22.486775 22.528162 22.535572 22.549988 22.555950 22.564087 22.592692 22.617124 22.620114 22.633944 22.654804 22.675517 22.688152 22.697508 22.730250 22.766309 22.791003 22.807471 31.509887 31.537332 31.559158 41.568025 41.607080 217.522212 137.017161 29.116961 29.117565 22.043366 22.045299 22.045812 15.957272 15.958239 15.955207 15.958374 15.953889 15.956656 15.956586 15.955592 15.957110 15.955122 15.952387 15.956308 15.955707 15.954002 15.955311 15.955729 15.956255 15.955206 15.954568 15.954455 15.955995 21.398366 20.480016 20.497187 20.497741 2.309107 2.423251 1.986723 2.048565 2.066835 1.487522 2.166355 1.590954 1.547643 2.024715 1.606450 1.663759 1.639559 1.648454 1.640533 1.654783 1.659542 1.642261 1.579875 1.537225 1.455559 1.531662 1.484686 1.466052 1.472127 1.388000 1.258318 1.339659 1.210670 1.292301 1.356360 1.159255 1.210834 1.324942 1.464341 1.300416 1.528876 1.352985 1.377457 1.535118 1.496746 1.317771 1.291002 1.200095 1.400975 1.490426 1.757328 1.584430 1.512160 1.565614 1.443556 1.433803 1.336500 1.453294 1.561006 1.272486 1.416075 1.465219 1.414340 1.359367 2.324328 2.307659 2.066906 1.141830 1.287682 1.951187 1.506475 2.043005 2.057862 1.678288 1.786883 1.759025 1.481082 1.462508 2.173311 1.956269 1.841085 1.334222 1.450278 1.498041 1.283463 1.445603 1.494493 1.370643 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2.614917 2.873996 2.445860 2.398828 2.683201 2.659790 2.547192 2.620551 2.706540 2.617199 2.825616 2.694028 2.684953 2.866325 2.739444 2.826618 2.742976 2.735271 2.958716 2.894688 2.801196 2.903435 2.886775 2.888336 2.834710 2.917871 3.016775 2.882828 2.920461 3.017826 2.881316 2.933901 2.970469 2.793688 2.727953 2.681570 2.756944 2.647663 2.782239 2.758544 2.682211 2.765175 2.803537 2.752068 2.778434 2.831494 2.711876 2.714020 2.928855 2.929940 2.791334 2.912779 2.855758 2.881278 2.947765 3.051558 3.174143 3.103742 3.215097 3.725253 3.592007 3.800338 4.075562 5.166239 5.273457 16.524187 16.558723 16.520460 34.754315 57.410364 57.405989 57.408884 57.402915 57.399926 57.404557 57.402644 57.405574 57.402050 57.405253 57.392801 57.392832 57.395910 57.402784 57.396402 57.400772 57.400457 57.392717 57.395668 57.389550 57.389072 80.074018 80.071675 80.070449 105.843304 105.840518 561.699442 1.579801169008D+03 PT27701.300S 2018-04-13T00:06:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl O 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 H H H H H H H H H H H H H H H H H H H H H H -0.017950 -0.225714 -0.231596 -0.438232 -0.111912 -0.378354 0.273744 0.023207 -0.471254 0.271153 -0.700974 0.173886 0.162210 -0.383446 0.494714 -0.630942 -0.398515 0.243824 -0.281488 -0.218941 -0.414716 -0.387226 -0.529737 -0.247538 -0.261028 -0.609881 -0.248107 0.236003 0.240353 0.242763 0.250812 0.303961 0.316939 0.272314 0.227603 0.237814 0.262695 0.243713 0.230291 0.227354 0.262063 0.227752 0.251298 0.252030 0.231123 0.228190 0.282755 0.284873 0.232116 0.00000 -14.02265 -10.01471 -9.99632 -9.99378 -9.96416 -9.94534 -9.94017 -9.93702 -9.93286 -9.92565 -9.91471 -9.91033 -9.90741 -9.90582 -9.90567 -9.90562 -9.90545 -9.90515 -9.90380 -9.90320 -9.90210 -9.89973 -9.16780 -6.99339 -6.98013 -6.97978 -0.96408 -0.94677 -0.89649 -0.86758 -0.84364 -0.77925 -0.77829 -0.76719 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0.27817 0.28161 0.28628 0.28906 0.29612 0.30140 0.30408 0.31448 0.31630 0.31996 0.32528 0.32953 0.33976 0.34540 0.34859 0.35356 0.35969 0.36494 0.36543 0.36679 0.37078 0.37603 0.38038 0.38787 0.38952 0.39508 0.39711 0.39890 0.40882 0.41377 0.41659 0.42244 0.42433 0.42817 0.43066 0.43915 0.44373 0.45160 0.45856 0.46336 0.47046 0.47893 0.49211 0.49454 0.49666 0.50875 0.52005 0.52889 0.53668 0.54056 0.55756 0.56166 0.57237 0.58017 0.59103 0.59449 0.60320 0.61276 0.62075 0.62702 0.63202 0.63702 0.64387 0.65123 0.65464 0.66849 0.67787 0.68070 0.69273 0.70786 0.71253 0.72656 0.74551 0.75156 0.76846 0.78137 0.78928 0.79321 0.80855 0.81431 0.82107 0.83552 0.84934 0.86628 0.87337 0.88045 0.88846 0.89723 0.90727 0.91541 0.91860 0.92989 0.93602 0.94878 0.95750 0.96165 0.98305 0.98855 1.00645 1.01134 1.02276 1.03556 1.03696 1.05559 1.07470 1.07885 1.08677 1.09627 1.10525 1.10832 1.12320 1.13319 1.14273 1.15139 1.15888 1.18119 1.18746 1.20568 1.22601 1.24162 1.25091 1.25851 1.29714 1.31153 1.34604 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 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 0.74383 1.22404 0.97392 1.01252 1.08079 0.92974 1.79043 1.79753 1.79941 0.22865 0.22821 0.22812 0.76230 0.85120 0.87493 0.73193 0.89684 0.91559 1.13251 0.85919 0.97112 0.86151 1.04667 1.04311 1.28996 0.30748 0.30726 0.45420 1.13250 0.85918 0.96872 0.87533 1.22172 1.12575 1.03518 0.42581 0.40515 0.22378 1.15924 0.83096 0.82385 0.79454 0.94531 0.99507 1.14052 0.13384 0.21368 0.40357 1.15919 0.83105 0.82488 0.67523 1.06990 1.04677 0.96615 0.25195 0.21185 0.04637 1.15918 0.83098 0.82376 0.75129 1.04007 1.08460 0.98833 0.23329 0.30784 0.16539 1.17435 0.81365 0.71798 0.60555 0.84124 0.87414 0.86159 -0.02891 -0.02665 -0.06032 1.17441 0.81375 0.72750 0.58131 0.84976 0.82131 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1.17439 0.81399 0.75236 0.55643 0.89761 0.84599 0.86750 0.05401 0.19464 0.24332 1.17439 0.81401 0.75145 0.56327 0.92121 0.83915 0.85249 0.17976 0.13350 0.16987 1.17424 0.81418 0.72537 0.64915 0.90603 0.86538 0.91740 0.20110 0.06785 0.19258 1.17441 0.81414 0.75446 0.52646 0.91785 0.83195 0.85498 0.15819 0.10627 0.10681 1.17441 0.81413 0.75440 0.52794 0.89873 0.84389 0.86179 -0.00786 0.18911 0.19164 1.17447 0.81414 0.73549 0.76563 0.79603 0.84102 0.94283 0.15114 0.10557 0.24134 1.17442 0.81417 0.75448 0.53814 0.91064 0.84210 0.85003 0.09576 0.17046 0.09350 0.51224 0.22802 0.51484 0.24912 0.51262 0.26276 0.51176 0.22776 0.49083 0.20132 0.48934 0.19909 0.51505 0.22468 0.51067 0.26041 0.50916 0.25592 0.50472 0.22894 0.51437 0.24891 0.51598 0.25635 0.51607 0.25933 0.51562 0.23323 0.51612 0.25177 0.51060 0.24596 0.50251 0.24676 0.51628 0.25651 0.51624 0.25898 0.51128 0.22047 0.50536 0.19576 0.51597 0.25573 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 Cl O 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 H H H H H H H H H H H H H H H H H H H H H H -0.069985 -0.273012 -0.273124 -0.440579 -0.083342 -0.384730 0.227375 0.051133 -0.480616 0.284800 -0.670758 0.188475 0.173109 -0.396329 0.491602 -0.627024 -0.387954 0.275011 -0.276990 -0.213957 -0.400253 -0.399092 -0.513282 -0.245534 -0.248176 -0.567662 -0.243723 0.259745 0.236034 0.224626 0.260479 0.307845 0.311571 0.260272 0.228921 0.234916 0.266337 0.236727 0.227662 0.224603 0.251155 0.232111 0.243447 0.250732 0.227213 0.224782 0.268250 0.298886 0.228300 0.00000 -2.26526698e-01 -3.09024105e-02 -2.54453558e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5758 -0.0785 -0.6468 0.8695 -149.8957 -173.5393 -155.1007 5.1998 -10.4887 11.4303 9.6162 -14.0274 4.4112 5.1998 -10.4887 11.4303 -44.1115 -106.6102 74.6932 -77.0217 28.1012 -39.8433 -10.9771 -46.8616 19.5296 3.9862 -5566.3902 -5334.1028 -1823.1815 -5.1480 -4.6471 -212.3588 464.5144 205.5914 137.5921 -1869.1032 -1363.5432 -1158.2763 95.7590 60.3876 -123.5950 0 -1586.6875666 5.762E-9 1.22E-5 7.1494425,-10.4290471,3.2796046,3.8659579,-7.7981105,8.4981183 C01 [X(C21H22Cl1N3O2)] -0.2265267 -0.0309024 -0.2544536 @ -0.000000718 -0.000005989 -0.000007036 0.000014977 0.000003894 0.000003009 0.000025061 0.000000297 -0.000038519 0.000002532 0.000023766 0.000009641 -0.000017723 0.000004414 0.000024392 -0.000000525 -0.000015208 0.000020667 -0.000011300 -0.000000504 0.000004466 -0.000007588 0.000030282 -0.000038332 -0.000021485 -0.000025573 -0.000027942 -0.000008017 0.000008212 0.000003266 -0.000003604 -0.000013999 0.000025034 -0.000010285 0.000006478 0.000031162 0.000006364 -0.000006398 -0.000015857 0.000015690 -0.000007996 -0.000003821 -0.000003186 -0.000010445 -0.000016507 -0.000000260 -0.000011758 -0.000020965 0.000013524 0.000008099 0.000006183 -0.000025960 -0.000008551 0.000021270 -0.000005993 0.000003986 0.000001641 0.000003383 -0.000005170 -0.000009851 -0.000014230 -0.000003849 0.000005292 0.000002992 -0.000004598 -0.000004417 -0.000034144 -0.000006718 -0.000034145 0.000003530 -0.000009080 -0.000007210 -0.000004814 0.000003706 0.000005229 -0.000000362 0.000007305 0.000025783 0.000003872 0.000000530 0.000003528 0.000002256 0.000007291 0.000002084 0.000004078 -0.000004737 0.000006895 0.000010439 0.000010629 -0.000003477 0.000007152 0.000002387 -0.000004714 0.000005482 -0.000007614 -0.000004502 0.000008472 0.000013069 -0.000006294 -0.000004362 0.000007531 0.000003405 -0.000001358 0.000009177 0.000003833 0.000012051 -0.000003470 0.000001366 -0.000004897 -0.000007355 0.000012241 0.000006397 -0.000007203 -0.000007089 0.000000655 -0.000001533 -0.000000664 0.000003501 -0.000004746 -0.000005049 -0.000000563 -0.000000985 -0.000005307 0.000006889 -0.000003477 0.000007497 0.000024662 0.000005801 0.000003914 0.000003035 0.000000790 0.000016683 -0.000004960 -0.000003497 -0.000002786 -0.000002375 -0.000000439 0.000004765 -0.000006894 0.000020394 -0.000001679 0.000015257 0.000003188 0.000010910 -0.000006650 -0.000000335 0.000002008 361.6965999999997 AuxInfo=1/0/N:16,27,24,25,19,20,21,22,14,17,23,26,11,9,15,10,13,18,12,7,8,1,4,6,5,3,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,26.1,27.1/rA:49ClO1O1NNNCCCC3CC3C3C3C3CC3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6s7;s5s7;s7;s7;s2s5s8;s4s10;s10;s11;s5;s13;s3s6;s14;s17s19;s15;s15;s18;s21;s22;s1s23;s24s25;s9;s9;s11;s11;s4;s6;s14;s16;s16;s16;s17;s19;s20;s21;s22;s23;s23;s24;s25;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000289954 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H22ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 361.6965999999997 0 1 AuxInfo=1/0/N:16,27,24,25,19,20,21,22,14,17,23,26,11,9,15,10,13,18,12,7,8,1,4,6,5,3,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,26.1,27.1/rA:49ClO1O1NNNCCCC3CC3C3C3C3CC3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6s7;s5s7;s7;s7;s2s5s8;s4s10;s10;s11;s5;s13;s3s6;s14;s17s19;s15;s15;s18;s21;s22;s1s23;s24s25;s9;s9;s11;s11;s4;s6;s14;s16;s16;s16;s17;s19;s20;s21;s22;s23;s23;s24;s25;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25536.inp" -scrdir="/scratch/" chk=000289954-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 000289954 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 35 16 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 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000394 0.000063 0.085957 0.024727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.193688e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2690.3763080454 322 748 322 101 101 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.6965999999997 AuxInfo=1/0/N:16,27,24,25,19,20,21,22,14,17,23,26,11,9,15,10,13,18,12,7,8,1,4,6,5,3,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,26.1,27.1/rA:49ClO1O1NNNCCCC3CC3C3C3C3CC3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6s7;s5s7;s7;s7;s2s5s8;s4s10;s10;s11;s5;s13;s3s6;s14;s17s19;s15;s15;s18;s21;s22;s1s23;s24s25;s9;s9;s11;s11;s4;s6;s14;s16;s16;s16;s17;s19;s20;s21;s22;s23;s23;s24;s25;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.819282 0.000000 3.777497 3.528518 0.000000 6.123405 3.018375 4.295778 0.000000 6.477248 2.369032 3.156162 3.421785 0.000000 4.033433 3.090161 2.320683 2.372651 3.434935 0.000000 5.270623 3.707425 3.352757 2.455968 2.397784 2.624960 0.000000 5.174675 2.503901 2.884039 1.480646 2.380931 1.468805 1.591922 0.000000 5.839991 3.614184 3.173001 3.601391 1.475222 3.465128 1.559346 2.475256 0.000000 6.556344 4.258309 4.818699 2.338553 3.162390 3.671505 1.535669 2.411204 2.577772 0.000000 4.201741 4.974661 3.518818 3.433115 3.737498 2.915798 1.565572 2.625873 2.606845 2.586587 0.000000 6.120561 1.265625 2.901410 2.495968 1.373018 2.504353 2.489939 1.565129 2.390508 3.215834 3.800195 0.000000 6.930253 3.912407 5.195113 1.420112 3.663081 3.535040 2.423928 2.353190 3.570271 1.420412 3.470807 3.203927 0.000000 7.573966 5.451632 5.991838 3.656854 4.054199 5.043645 2.666627 3.795407 3.298861 1.405354 3.398331 4.416106 2.445236 0.000000 4.947550 6.230895 4.639636 4.735026 4.575948 4.424882 2.610936 4.012627 3.170928 3.228031 1.522889 4.989931 4.415188 3.426673 0.000000 7.572301 2.950385 3.995881 4.745840 1.461081 4.735541 3.802137 3.794271 2.568421 4.429257 5.076757 2.488570 4.924809 5.083629 5.726609 0.000000 8.201888 4.905802 6.587479 2.538231 4.834826 4.835397 3.768815 3.720421 4.817140 2.470750 4.720658 4.402125 1.409542 2.859119 5.475109 5.938960 0.000000 3.334027 3.515602 1.271540 3.688817 3.697867 1.375354 3.349982 2.511387 3.722740 4.682093 3.394339 3.009716 4.785008 5.981310 4.751375 4.772168 6.133602 0.000000 8.758556 6.203106 7.234832 4.215733 5.129596 6.030124 3.919324 4.763164 4.608413 2.437721 4.661083 5.346366 2.806995 1.419332 4.702344 6.062878 2.464510 7.110931 0.000000 9.026488 5.969102 7.480624 3.780088 5.450235 5.937947 4.337789 4.727202 5.223838 2.819442 5.192868 5.335849 2.422048 2.457339 5.573962 6.433791 1.416338 7.168029 1.415109 0.000000 5.931601 7.202038 5.970797 5.257793 5.615593 5.403967 3.496705 4.894121 4.253681 3.525143 2.562059 5.983511 4.641077 3.292258 1.419673 6.776671 5.401237 5.939448 4.280790 5.228676 0.000000 5.122373 6.763963 4.732500 5.812661 4.849583 5.178466 3.458882 4.840789 3.401781 4.294594 2.558944 5.519949 5.572432 4.398494 1.420388 5.742031 6.684967 5.162971 5.732077 6.732634 2.436805 0.000000 2.816010 4.676020 2.451359 4.785910 5.204196 2.467734 4.762144 3.866332 5.234501 6.030030 4.524428 4.418706 5.992782 7.340534 5.830994 6.197314 7.266019 1.533336 8.419972 8.380736 6.955119 6.218206 0.000000 6.897977 8.441529 7.095613 6.617751 6.658549 6.759852 4.748694 6.225923 5.236503 4.711186 3.863987 7.198530 5.895955 4.165686 2.465512 7.668947 6.530960 7.191987 5.004894 6.124977 1.412917 2.818968 8.189328 0.000000 6.216598 8.068799 6.088034 7.066781 6.023180 6.580642 4.719776 6.183237 4.568120 5.311234 3.862083 6.815829 6.654248 5.085119 2.466160 6.767530 7.627673 6.564250 6.291768 7.451031 2.819431 1.412902 7.573041 2.442370 0.000000 1.897517 5.919812 2.934160 6.010561 6.018924 3.652408 5.478743 4.948101 5.798479 6.870371 4.899485 5.506825 7.074410 8.064001 5.932348 6.926897 8.397567 2.529088 9.254231 9.392669 7.103673 6.051761 1.527274 8.181539 7.286382 0.000000 7.030690 8.829454 7.151289 7.418071 6.837798 7.269640 5.256554 6.780967 5.370995 5.489482 4.378256 7.564097 6.796868 4.988885 2.855495 7.667097 7.564353 7.465542 5.975117 7.186444 2.450670 2.450483 8.466525 1.414189 1.414329 8.269155 0.000000 5.225960 4.119029 2.645425 4.351228 2.120017 3.594379 2.214337 3.022234 1.106619 3.506224 2.669910 2.965049 4.505596 4.204791 3.112854 2.939010 5.813583 3.452892 5.576142 6.245795 4.406652 2.963587 4.871084 5.298024 4.171073 5.176370 5.205826 0.000000 6.723051 4.409917 4.231664 4.271362 2.130927 4.502265 2.221366 3.388473 1.104367 2.695673 3.168469 3.249298 3.885049 2.919454 3.269001 2.811386 4.935603 4.818414 4.199610 5.043900 4.134555 3.375542 6.321188 4.901710 4.276830 6.819686 4.964460 1.802128 0.000000 4.185646 5.320532 4.119106 3.219897 4.482894 2.917093 2.171087 2.824883 3.533360 2.757549 1.106093 4.264092 3.293013 3.609400 2.162360 5.899609 4.414382 3.651828 4.650733 4.974711 2.690348 3.411092 4.556955 4.078722 4.587924 5.037493 4.859775 3.718110 4.093634 0.000000 3.258388 4.933257 2.718941 3.892499 3.831150 2.622443 2.174219 2.801554 2.832019 3.506156 1.104382 3.833422 4.258526 4.423966 2.152951 5.090884 5.589692 2.663113 5.714557 6.192473 3.391362 2.689751 3.687365 4.567206 4.072962 3.878502 4.845144 2.503376 3.598427 1.778930 0.000000 6.728873 2.690178 4.688280 1.027835 3.766776 2.797814 3.357395 2.120618 4.283886 3.217752 4.407672 2.629967 2.112145 4.463887 5.739465 4.919936 2.844837 4.040475 4.853095 4.200608 6.282693 6.767110 5.013102 7.636133 8.039368 6.378390 8.425233 5.035609 4.969167 4.200783 4.758340 0.000000 4.113862 3.722324 3.235769 2.400807 4.339939 1.022549 3.252624 2.114315 4.338305 4.025781 3.350748 3.306838 3.628309 5.386237 4.859505 5.665498 4.773922 2.094775 6.220917 5.960700 5.654531 5.773323 2.626444 7.047083 7.143340 3.881917 7.700827 4.530719 5.316612 2.998040 3.168132 2.739588 0.000000 7.619816 6.020708 6.120005 4.516550 4.258124 5.535489 2.961264 4.359438 3.244285 2.178064 3.440697 4.890322 3.443643 1.095141 3.025417 5.154391 3.954220 6.285028 2.183941 3.448632 2.864135 3.746848 7.665783 3.470375 4.227420 8.210426 4.109732 3.985855 2.607903 3.868297 4.418168 5.369014 5.984881 0.000000 8.392206 3.769214 4.966027 5.206411 2.121775 5.551928 4.167955 4.431214 2.900469 4.493295 5.484398 3.264976 5.091496 4.852613 5.918417 1.105456 5.935925 5.719634 5.719106 6.203010 6.820061 5.910955 7.189645 7.583894 6.773262 7.897066 7.563932 3.425545 2.710180 6.320860 5.670179 5.421414 6.442382 4.835821 0.000000 7.358620 3.633570 3.790467 5.504670 2.123346 5.056753 4.263807 4.351502 2.864309 5.138029 5.296718 3.154301 5.768965 5.779033 5.842960 1.107049 6.878921 4.794660 6.880610 7.361615 7.014340 5.607690 6.137147 7.823315 6.586409 6.654877 7.637112 2.810506 3.138655 6.220511 5.122811 5.741227 6.050730 5.693169 1.800435 0.000000 8.037714 2.501428 4.331671 4.871878 2.085267 4.929362 4.459696 4.075600 3.458721 5.005477 5.803913 2.555384 5.216516 5.769078 6.621448 1.102270 6.142349 4.985616 6.612191 6.774382 7.660496 6.734024 6.306080 8.631285 7.816528 7.181476 8.703443 3.855895 3.813429 6.517962 5.779028 4.813238 5.796691 5.992615 1.801820 1.797108 0.000000 8.685547 5.117923 7.112346 2.849133 5.507251 5.189248 4.609910 4.236816 5.677797 3.466593 5.545023 4.861461 2.188136 3.954421 6.427879 6.569524 1.095319 6.531444 3.458445 2.189346 6.369014 7.664595 7.531325 7.531158 8.655526 8.773483 8.600629 6.654834 5.893665 5.130560 6.329731 2.807445 4.975227 5.049506 6.631948 7.545013 6.610485 0.000000 9.608345 7.193908 8.158254 5.309815 5.967085 7.070105 4.834398 5.802505 5.370934 3.430052 5.463879 6.323712 3.901956 2.181672 5.244603 6.773167 3.452763 8.104740 1.095022 2.179263 4.631654 6.159945 9.428176 5.065561 6.492992 10.193580 6.001579 6.294542 4.787591 5.495018 6.533254 5.937461 7.278782 2.512056 6.291506 7.555288 7.374131 4.358618 0.000000 10.039133 6.838163 8.544448 4.695723 6.453974 6.932990 5.432318 5.752803 6.292136 3.915398 6.256619 6.311330 3.416869 3.447830 6.585548 7.357600 2.173906 8.195844 2.177279 1.095984 6.115817 7.748315 9.368458 6.907658 8.388584 10.417480 8.014699 7.326104 6.063394 5.976950 7.264936 4.982284 6.884537 4.350253 7.060127 8.322744 7.634196 2.512934 2.504928 0.000000 6.173573 7.150938 6.281343 4.831398 5.838475 5.297806 3.559681 4.771171 4.624498 3.263213 2.763313 6.004554 4.130973 3.058844 2.177242 7.098893 4.718940 6.048439 3.797759 4.555788 1.096421 3.431698 7.015064 2.175708 3.915814 7.331213 3.441526 4.956280 4.583079 2.485073 3.720071 5.837126 5.376065 2.965724 7.154846 7.475420 7.885656 5.620258 4.214855 5.381810 0.000000 4.691975 6.357320 3.984057 5.864673 4.470311 4.882857 3.506131 4.683021 3.146387 4.636687 2.760671 5.168004 5.843903 4.967077 2.180041 5.249077 7.077016 4.607264 6.364390 7.280481 3.432903 1.097144 5.643930 3.915638 2.174521 5.382890 3.440765 2.390305 3.318752 3.741315 2.494691 6.742924 5.596528 4.398254 5.553997 4.946069 6.219500 8.009968 6.882096 8.337561 4.340909 0.000000 2.952157 5.079648 3.355825 4.657542 5.780766 2.575978 5.011404 4.043568 5.766572 6.102067 4.686290 4.855498 5.890730 7.424206 6.041464 6.900511 7.058068 2.205781 8.389387 8.223935 7.002118 6.628791 1.104439 8.284864 7.972321 2.178535 8.720280 5.541963 6.832471 4.451950 3.996777 4.856693 2.285670 7.849855 7.846977 6.970176 6.985192 7.220751 9.415638 9.155642 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8.417684 3.915327 2.176489 8.060710 3.437530 1.095998 7.630192 2.180040 4.571360 4.806253 5.536745 4.773888 8.870726 7.913903 5.099067 7.071697 6.741256 8.147189 9.623577 7.391398 9.359054 5.011676 2.498735 8.563153 8.909021 4.346668 0.000000 2.428623 6.759857 3.952640 6.895280 7.050786 4.560214 6.540972 5.926394 6.889142 7.898363 5.932977 6.468185 8.019665 9.109784 6.947404 7.915665 9.305300 3.497660 10.268924 10.347968 8.069869 7.059118 2.198319 9.127146 8.246757 1.099023 9.213684 6.264929 7.916096 5.980647 4.928251 7.186721 4.643153 9.279956 8.914253 7.620485 8.099088 9.608599 11.220244 11.350203 8.264253 6.394912 2.571285 2.476849 10.022192 8.555683 0.000000 2.432310 5.869028 2.574150 6.326299 5.713410 3.985279 5.469665 5.086438 5.492794 6.953921 4.972857 5.410980 7.314828 8.086155 5.872506 6.452479 8.690961 2.683417 9.355758 9.613587 7.155421 5.756561 2.181543 8.146565 6.948597 1.099395 8.063551 4.724241 6.471846 5.340501 3.892398 6.719083 4.455724 8.122656 7.420625 6.027108 6.759346 9.152083 10.255819 10.671953 7.526676 4.937564 3.094281 2.572291 9.136032 7.160375 1.820609 0.000000 7.956743 9.865522 8.175331 8.478380 7.811181 8.363275 6.321337 7.860522 6.356551 6.484312 5.474048 8.600294 7.796930 5.855364 3.951318 8.550912 8.486821 8.531427 6.728568 7.993619 3.444855 3.444542 9.510991 2.182794 2.182619 9.242467 1.095827 6.174409 5.861258 5.934000 5.918690 9.483071 8.793418 4.920337 8.372149 8.483131 9.610240 9.531754 6.606511 8.752356 4.347425 4.346006 9.774021 10.469959 2.515884 2.515108 10.161181 9.002842 0.000000 C21H22ClN3O2 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 0 361.6965999999997 AuxInfo=1/0/N:16,27,24,25,19,20,21,22,14,17,23,26,11,9,15,10,13,18,12,7,8,1,4,6,5,3,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,26.1,27.1/rA:49ClO1O1NNNCCCC3CC3C3C3C3CC3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6s7;s5s7;s7;s7;s2s5s8;s4s10;s10;s11;s5;s13;s3s6;s14;s17s19;s15;s15;s18;s21;s22;s1s23;s24s25;s9;s9;s11;s11;s4;s6;s14;s16;s16;s16;s17;s19;s20;s21;s22;s23;s23;s24;s25;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1981331 0.1634316 0.1157904 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= 22155 NPrTT= 112260 LenC2= 19333 LenP2D= 59883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.24D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 306 306 306 306 307 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1586.21981850909 -1586.01693997508 0.202878534005 -1586.48630280728 -0.469362832199 -1586.58968638911 -0.103383581834 -1586.67830114535 -0.088614756237 -1586.68513803582 -0.006836890466 -1586.68682189801 -0.001683862196 -1586.68713019158 -0.000308293565 -1586.68718562972 -0.000055438147 -1586.68770655543 -0.000520925703 -1586.68771783764 -0.000011282216 -1586.68771096153 0.000006876109 -1586.68772010722 -0.000009145683 -1586.68772049201 -0.000000384795 -1586.68772050801 -0.000000015998 -1586.68772050854 -0.000000000524 -1586.68772050862 -0.000000000082 -1586.68772050871 -0.000000000097 -1586.68772051 18 1.579800313835e+03 -9.097899270702e+03 3.241034928313e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334096 IEndB= 334096 NGot= 939524096 MDV= 939310647 LenX= 939310647 LenY= 939206522 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523280 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= 780000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 4.66D+02 6.63D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 1.27D+02 1.49D+00. 147 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 5.32D-01 5.27D-02. 147 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 1.74D-04 6.87D-04. 104 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 3.88D-08 1.73D-05. 11 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 6.02D-12 2.34D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 3.14D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 706 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.384 -22.236 256.808 20.300 32.029 210.242 497.594 -77.139 455.103 42.872 106.943 421.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11612.600S 2018-04-13T00:55:35.000+02:00 -100.68922 -18.74556 -18.73354 -14.04178 -14.03533 -14.02265 -10.01472 -9.99631 -9.99378 -9.96418 -9.94534 -9.94017 -9.93702 -9.93286 -9.92565 -9.91471 -9.91034 -9.90741 -9.90581 -9.90567 -9.90562 -9.90544 -9.90515 -9.90380 -9.90320 -9.90210 -9.89973 -9.16784 -6.99343 -6.98017 -6.97982 -0.96408 -0.94677 -0.89649 -0.86758 -0.84364 -0.77926 -0.77831 -0.76719 -0.74502 -0.70604 -0.69382 -0.67823 -0.67343 -0.67096 -0.64595 -0.64268 -0.61463 -0.59415 -0.56726 -0.55474 -0.54547 -0.54095 -0.53375 -0.51339 -0.49492 -0.48455 -0.46955 -0.45886 -0.45645 -0.44767 -0.44223 -0.42973 -0.42277 -0.41329 -0.40787 -0.40631 -0.39476 -0.38780 -0.38592 -0.38234 -0.38060 -0.37619 -0.37482 -0.37075 -0.35776 -0.35273 -0.34698 -0.34529 -0.34415 -0.33737 -0.33340 -0.33097 -0.32260 -0.31740 -0.31287 -0.30962 -0.29672 -0.29464 -0.28916 -0.27194 -0.25754 -0.25426 -0.23931 -0.22854 -0.22106 -0.21964 -0.21843 -0.20931 -0.20207 -0.17925 -0.04472 -0.04235 -0.03801 -0.03594 -0.02897 -0.02692 -0.01951 0.05130 0.06603 0.07233 0.07693 0.08727 0.09259 0.09379 0.09672 0.10163 0.10263 0.11012 0.11479 0.12171 0.12790 0.13206 0.13388 0.13778 0.13894 0.14128 0.14221 0.14552 0.15240 0.15446 0.15852 0.16429 0.16544 0.17276 0.17292 0.17560 0.18376 0.18846 0.19585 0.20235 0.20704 0.21172 0.21461 0.22038 0.22749 0.23365 0.24037 0.24189 0.24422 0.24968 0.25768 0.26226 0.27054 0.27413 0.27816 0.28162 0.28628 0.28909 0.29614 0.30143 0.30408 0.31447 0.31628 0.31982 0.32524 0.32952 0.33975 0.34540 0.34857 0.35356 0.35968 0.36493 0.36542 0.36677 0.37076 0.37602 0.38039 0.38786 0.38949 0.39506 0.39711 0.39886 0.40882 0.41376 0.41658 0.42244 0.42431 0.42813 0.43066 0.43916 0.44375 0.45161 0.45854 0.46339 0.47044 0.47890 0.49210 0.49454 0.49668 0.50874 0.52005 0.52891 0.53667 0.54054 0.55757 0.56162 0.57234 0.58014 0.59102 0.59450 0.60323 0.61274 0.62075 0.62701 0.63198 0.63701 0.64386 0.65119 0.65463 0.66847 0.67786 0.68069 0.69271 0.70784 0.71252 0.72655 0.74550 0.75155 0.76848 0.78135 0.78926 0.79318 0.80857 0.81432 0.82107 0.83551 0.84934 0.86628 0.87336 0.88044 0.88844 0.89722 0.90727 0.91543 0.91860 0.92989 0.93601 0.94878 0.95750 0.96165 0.98305 0.98855 1.00648 1.01135 1.02275 1.03556 1.03697 1.05558 1.07471 1.07887 1.08678 1.09627 1.10522 1.10832 1.12319 1.13321 1.14273 1.15139 1.15890 1.18119 1.18746 1.20566 1.22603 1.24164 1.25093 1.25849 1.29713 1.31153 1.34602 1.35909 1.37345 1.43800 1.46675 1.49510 1.52707 1.54832 1.55760 1.62534 1.73432 1.80822 5.90612 5.92162 5.93269 8.65127 22.30685 22.37259 22.40589 22.48678 22.52815 22.53557 22.54999 22.55595 22.56409 22.59270 22.61712 22.62011 22.63394 22.65480 22.67552 22.68815 22.69751 22.73025 22.76631 22.79100 22.80747 31.50989 31.53734 31.55916 41.56801 41.60707 217.52217 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 Cl O 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 H H H H H H H H H H H H H H H H H H H H H H -0.069806 -0.273027 -0.272986 -0.440442 -0.083493 -0.384572 0.227613 0.050430 -0.480787 0.284922 -0.670782 0.188848 0.173056 -0.396403 0.491455 -0.626892 -0.387843 0.274784 -0.276938 -0.214053 -0.400129 -0.399151 -0.513240 -0.245475 -0.248191 -0.568058 -0.243761 0.259797 0.236051 0.224658 0.260524 0.307849 0.311572 0.260278 0.228915 0.234874 0.266286 0.236693 0.227654 0.224639 0.251164 0.232113 0.243483 0.250752 0.227189 0.224808 0.268301 0.298989 0.228332 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 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 -0.069806 -0.273027 -0.272986 -0.132593 -0.083493 -0.073000 0.227613 0.050430 0.015061 0.284922 -0.185600 0.188848 0.173056 -0.136126 0.491455 0.103184 -0.151150 0.274784 -0.049284 0.010587 -0.148965 -0.167038 -0.019005 -0.018286 -0.023383 -0.000768 -0.015429 0.00000 -1.95233292e-01 6.78531281e-02 -2.72643901e-01 2.80383761e+02 -2.22361014e+01 2.56807663e+02 2.03000890e+01 3.20289526e+01 2.10242335e+02 0.0003 0.0006 0.0017 6.6035 8.2702 9.7512 26.7176 31.0175 36.1924 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5940 30.4752 36.0182 51.9148 59.6884 66.3760 72.7591 77.1605 97.5614 109.3405 124.7770 140.8244 146.8225 169.1031 198.4984 223.6820 238.8048 263.0628 266.5913 278.6065 283.1365 297.3150 305.5692 320.8051 365.4351 370.0503 400.3573 406.9349 439.9750 464.0145 500.5910 519.8530 554.9348 557.4179 562.4760 576.0488 587.8120 598.7437 612.1711 619.3095 625.3513 669.5243 676.6297 700.8621 708.0929 715.5230 743.2242 748.2548 757.1433 761.4239 779.2352 831.6318 852.6269 858.0516 861.0156 887.6123 914.0972 923.2246 925.5855 930.8154 938.4634 972.5269 973.3306 978.6157 986.6391 991.1547 994.5880 1021.3904 1027.3959 1030.7666 1043.6107 1053.8599 1071.6328 1081.5432 1098.5399 1113.5199 1117.7332 1127.6683 1138.9874 1165.6233 1171.6133 1173.8399 1179.5797 1190.7829 1193.0116 1205.4496 1220.1382 1247.0197 1260.9271 1266.2186 1272.6957 1288.2638 1298.5033 1299.3306 1324.8815 1334.5320 1353.6575 1365.5810 1383.5157 1401.3936 1412.9864 1425.8923 1430.0440 1438.4324 1442.4399 1452.0500 1463.1805 1466.0940 1470.9573 1475.0532 1483.6302 1485.9448 1490.4513 1591.4759 1603.1618 1608.5579 1613.7773 1620.4262 1652.9793 2971.8201 2985.9537 2989.1832 3003.8583 3052.3296 3053.2905 3059.1636 3068.0769 3071.1699 3103.6576 3117.0461 3122.3699 3127.0934 3134.9794 3138.0148 3145.1057 3149.0853 3156.4291 3162.5682 3165.3937 3469.2344 3532.0870 7.9391 5.6413 6.8960 4.9584 5.7061 4.1744 6.1477 3.9840 5.9708 7.3943 4.2300 1.4396 1.9970 4.4713 4.4202 4.9049 3.4185 5.1028 2.8514 4.0487 3.9882 3.4513 5.1405 3.7757 2.5729 2.7802 4.1990 2.8479 3.7067 3.1692 4.2732 2.7846 2.5141 4.7265 3.3172 4.2820 3.1549 3.9289 3.5044 6.2443 2.9619 3.3638 3.3769 2.7061 2.0147 3.3617 4.3929 3.3259 1.4462 2.2581 3.9719 3.4883 1.6454 1.3928 1.9434 3.1767 1.6459 2.5972 2.9917 1.5483 1.4663 2.1216 1.3372 1.4073 2.9351 5.4534 1.3179 2.5297 2.7465 2.4986 2.5099 2.3695 2.6101 1.9555 2.0797 2.4636 1.3789 1.3195 1.8198 1.4590 1.0577 1.4949 2.1141 1.1639 1.3652 1.2609 2.7329 1.7020 3.7864 2.7692 1.6792 1.8590 1.2604 1.5787 1.3949 1.2697 1.5590 2.2205 6.6664 2.2368 2.9852 1.2525 1.1063 1.0967 2.1519 2.5320 1.0851 1.2550 2.0192 1.0519 2.4651 2.0008 1.3627 5.9487 6.7897 7.0156 6.1180 7.1863 8.7365 1.0352 1.0625 1.0587 1.0604 1.1016 1.1037 1.0908 1.1012 1.0633 1.0991 1.0862 1.0865 1.0851 1.0917 1.0894 1.0961 1.0950 1.1120 1.1015 1.1002 1.0761 1.0780 0.0033 0.0031 0.0053 0.0079 0.0120 0.0108 0.0192 0.0140 0.0335 0.0521 0.0388 0.0168 0.0254 0.0753 0.1026 0.1446 0.1149 0.2081 0.1194 0.1852 0.1884 0.1797 0.2828 0.2289 0.2024 0.2243 0.3965 0.2779 0.4228 0.4020 0.6309 0.4434 0.4562 0.8653 0.6183 0.8372 0.6423 0.8299 0.7738 1.4111 0.6825 0.8884 0.9109 0.7832 0.5952 1.0140 1.4297 1.0971 0.4885 0.7713 1.4210 1.4214 0.7048 0.6042 0.8489 1.4746 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