Gaussian 09 GINC-KIMIK2075 CBGUSER 000175810 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 453.12189999999975 0 1 AuxInfo=1/0/N:22,30,20,21,23,24,28,29,17,19,31,18,25,27,26,14,12,13,15,16,2,1,11,8,9,5,4,7,10,3,6/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,25.1/rA:52ClClOOOOOOO1ONCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s5;s4s12;s3s12;s7s13;s3s6s15;s8s14;s11;s9s11;s18;s18;s19;s20;s21;s10s23s24;s10;s1s26;s26;s27;s28;s2s29s30;s13;s12;s14;s15;s16;s17;s17;s4;s5;s7;s8;s20;s21;s22;s22;s22;s23;s24;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1123.inp" -scrdir="/scratch/" chk=000175810.chk nprocshared=4 mem=3800MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000175810 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 35 35 16 16 16 16 16 16 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 22 23 23 24 24 26 26 27 28 28 29 29 30 30 27 31 14 16 13 39 12 40 11 16 15 41 17 42 19 25 26 18 19 13 14 33 15 32 17 34 16 35 36 37 38 20 21 22 23 43 24 44 45 46 47 25 48 25 49 27 28 29 30 50 31 51 31 52 1.7252 1.7209 1.4288 1.4257 1.4285 0.9725 1.4253 0.9724 1.4185 1.4273 1.4274 0.9724 1.416 0.9723 1.2319 1.3609 1.3848 1.4281 1.3894 1.5288 1.5305 1.0969 1.5288 1.0969 1.5255 1.0986 1.5287 1.0965 1.0955 1.0937 1.0951 1.3787 1.3788 1.5141 1.395 1.0832 1.3948 1.0857 1.0922 1.0953 1.0918 1.395 1.0865 1.3948 1.0866 1.3838 1.3846 1.3949 1.3949 1.0863 1.3948 1.0879 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 13 12 11 15 17 25 6 6 18 5 5 5 13 13 14 4 4 4 12 12 15 3 3 3 12 12 17 7 7 7 13 13 16 3 3 3 6 6 15 8 8 8 14 14 37 11 11 20 9 9 11 18 18 23 18 18 24 19 19 19 45 45 46 20 20 25 21 21 25 10 10 23 10 10 27 1 1 26 26 26 30 27 27 31 28 28 31 2 2 29 3 4 5 6 7 8 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 16 39 40 16 41 42 26 18 19 19 13 14 33 14 33 33 12 15 32 15 32 32 12 17 34 17 34 34 13 16 35 16 35 35 6 15 36 15 36 36 14 37 38 37 38 38 20 21 21 11 22 22 23 43 43 24 44 44 45 46 47 46 47 47 25 48 48 25 49 49 23 24 24 27 28 28 26 29 29 30 50 50 31 51 51 31 52 52 29 30 30 112.5485 107.4173 107.9857 109.2868 108.0737 107.5521 117.7036 122.0771 115.8311 122.0919 109.3025 109.2981 107.4021 110.7833 109.4039 110.5792 108.0139 109.4443 106.3941 111.2186 111.0198 110.5884 109.944 107.5456 108.4919 111.7259 111.06 107.9452 109.3847 108.2582 106.8168 111.3274 110.2719 110.6484 109.7342 110.5206 109.0319 107.9284 109.6111 110.0005 108.5604 108.3532 107.7524 111.7192 111.4983 108.8294 118.8004 118.8242 122.3754 126.0107 118.3096 115.6749 118.8055 124.1821 116.8747 118.8127 121.9526 119.2342 112.4465 108.5705 110.1779 106.8964 110.5893 107.9877 120.0037 118.3554 121.6408 120.006 119.6743 120.3197 119.9971 120.0062 119.9967 120.4833 117.9619 121.5548 121.7247 119.0436 119.2316 119.2116 121.6202 119.1647 120.0009 120.069 119.9301 120.0007 119.1904 120.8087 120.0356 119.9639 120.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 14 14 14 39 39 39 40 40 40 16 16 11 11 11 41 41 41 42 42 42 26 26 25 25 6 6 19 19 6 6 18 18 5 5 5 14 14 14 33 33 33 5 5 5 13 13 13 33 33 33 4 4 4 12 12 12 32 32 32 3 3 3 12 12 12 34 34 34 7 7 7 13 13 13 35 35 35 11 11 21 21 11 11 20 20 9 9 9 11 11 11 18 18 43 43 18 18 44 44 20 20 48 48 21 21 49 49 10 10 28 28 10 10 27 27 1 1 26 26 26 26 50 50 27 27 51 51 28 28 52 52 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 7 7 7 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 14 14 14 16 16 16 13 13 13 12 12 12 11 11 16 16 16 15 15 15 17 17 17 25 25 26 26 18 18 18 18 19 19 19 19 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 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 12 17 34 6 15 36 12 15 32 13 14 33 18 19 3 15 36 13 16 35 14 37 38 23 24 27 28 20 21 20 21 9 22 9 22 4 15 32 4 15 32 4 15 32 3 17 34 3 17 34 3 17 34 7 16 35 7 16 35 7 16 35 8 37 38 8 37 38 8 37 38 3 6 36 3 6 36 3 6 36 23 43 23 43 24 44 24 44 45 46 47 45 46 47 25 48 25 48 25 49 25 49 10 24 10 24 10 23 10 23 1 29 1 29 30 50 30 50 31 51 31 51 31 52 31 52 2 30 2 30 2 29 2 29 63.213 -174.9351 -58.4174 178.9061 -62.1822 58.8442 57.923 179.1482 -61.341 -61.8653 59.5335 179.536 90.0042 -89.9991 -59.5071 179.9965 60.2015 61.1429 -60.3285 -179.5132 -59.948 178.5404 60.9428 45.0059 -134.918 -120.003 60.0326 -150.0089 29.9922 29.9946 -150.0043 179.1875 0.0052 -0.8158 -179.9981 -69.8189 170.0646 46.4705 169.6859 49.5694 -74.0247 47.5256 -72.5909 163.815 -176.3963 64.2755 -56.3114 -55.8984 -175.2266 64.1865 65.5727 -53.7555 -174.3424 72.5497 -167.8517 -44.6381 -168.1843 -48.5857 74.6279 -44.3446 75.254 -161.5325 58.7888 178.2134 -59.7618 179.525 -61.0504 60.9744 -58.0867 61.3379 -176.6373 174.1552 -65.8426 53.7062 53.8897 173.8919 -66.5593 -69.1085 50.8937 170.4426 179.9931 4.3991 -0.008 -175.602 -179.9912 0.2532 0.0099 -179.7457 142.5014 24.4325 -93.6368 -38.2499 -156.3187 85.6119 0.0028 179.8503 175.9172 -4.2353 -0.0067 179.9968 179.7557 -0.2407 -179.9237 0.0002 0.2338 -179.8423 179.9257 0.0018 -0.0778 179.9983 0.0231 -179.9616 179.9863 0.0015 179.9563 0.6392 -0.0077 -179.3249 -179.9765 0.0042 0.0087 179.9894 0.0038 -179.8618 179.3379 -0.5277 179.9325 -0.0125 -0.0482 -179.9933 -179.9388 0.0063 -0.0754 179.8696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 312 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 52 52 52 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= 27966 NPrTT= 141427 LenC2= 21770 LenP2D= 65068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 4.43D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00365 0.00457 0.00625 0.00669 0.00810 0.00860 0.01264 0.01360 0.01369 0.01467 0.01592 0.01853 0.01949 0.02090 0.02138 0.02156 0.02157 0.02158 0.02158 0.02165 0.02177 0.02187 0.02198 0.02229 0.02234 0.02246 0.02271 0.02285 0.02306 0.02343 0.02736 0.03105 0.03299 0.03892 0.04261 0.04730 0.04828 0.04905 0.05074 0.05259 0.05580 0.05643 0.05857 0.06047 0.06393 0.06617 0.06983 0.07004 0.07334 0.07459 0.08542 0.09098 0.09373 0.10985 0.11643 0.12406 0.13964 0.14726 0.15565 0.15819 0.15912 0.15957 0.15988 0.16000 0.16003 0.16014 0.16049 0.16089 0.16124 0.16626 0.16908 0.17165 0.17291 0.18730 0.19067 0.20295 0.21190 0.21516 0.22161 0.22281 0.23060 0.23387 0.23907 0.24216 0.24294 0.24560 0.24656 0.24972 0.25014 0.25025 0.26046 0.27847 0.28230 0.28761 0.29510 0.29903 0.30592 0.31143 0.31746 0.33104 0.33394 0.33718 0.33997 0.34098 0.34193 0.34250 0.34280 0.34487 0.34572 0.34716 0.34811 0.35043 0.35161 0.35197 0.35215 0.35323 0.35347 0.35820 0.36494 0.37661 0.39968 0.40509 0.41055 0.41713 0.42308 0.42588 0.42920 0.43077 0.43263 0.43529 0.44570 0.44826 0.46411 0.46519 0.46570 0.46843 0.47810 0.48062 0.48511 0.49106 0.50327 0.50705 0.51524 0.52646 0.52960 0.53232 0.58800 0.88248 0.91344 RFO step: Lambda=-1.60215509D-07. 1 2 3 0.00202472 0.00000511 0.00000000 0.00000102 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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 3.42170 3.44350 2.80163 2.77755 2.76459 1.87541 2.79007 1.87719 2.78015 2.74878 2.75879 1.87487 2.76324 1.88074 2.38933 2.68052 2.66425 2.71479 2.66842 2.91440 2.91589 2.08585 2.91794 2.11148 2.90001 2.10859 2.90091 2.09619 2.10042 2.08104 2.09728 2.68089 2.67833 2.86766 2.66278 2.06313 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0.00011 0.00003 0.00010 0.00001 -0.00156 -0.00126 -0.00154 -0.00130 -0.00101 -0.00128 0.00000 -0.00001 -0.00009 -0.00010 -0.00007 -0.00017 0.00001 -0.00010 0.00049 0.00003 0.00050 0.00004 -0.00046 0.00000 -0.00036 0.00011 0.00049 0.00048 0.00019 0.00018 -0.00040 -0.00063 -0.00012 -0.00034 -0.00009 -0.00005 -0.00009 -0.00004 -0.00003 -0.00003 0.00019 0.00019 -0.00004 -0.00007 -0.00008 -0.00011 0.00010 0.00013 0.00009 0.00012 3.42168 3.44347 2.80151 2.77726 2.76441 1.87541 2.79022 1.87720 2.78009 2.74919 2.75866 1.87474 2.76338 1.88076 2.38932 2.68045 2.66429 2.71488 2.66842 2.91449 2.91577 2.08588 2.91794 2.11144 2.89994 2.10865 2.90091 2.09624 2.10043 2.08104 2.09728 2.68092 2.67833 2.86774 2.66281 2.06312 2.66281 2.06510 2.08808 2.07903 2.08523 2.67015 2.06797 2.66898 2.06645 2.67452 2.67624 2.66252 2.66584 2.07095 2.66035 2.06474 2.66180 2.06567 1.97729 1.88850 1.90704 1.91703 1.87760 1.87866 2.08455 2.01912 2.02909 2.23019 1.91462 1.97900 1.81294 1.91281 1.92076 1.92148 1.95160 1.84319 1.91786 1.98187 1.88796 1.87974 1.87453 1.82104 1.90516 2.01396 1.93020 1.91322 1.91937 1.88334 1.94936 1.89833 1.90203 1.91074 1.85965 1.90134 1.92613 1.91020 1.91954 1.94492 1.92489 1.86017 1.94003 1.93121 1.90547 1.90181 2.10240 2.08488 2.09531 2.08356 2.16923 2.03029 2.09246 2.09076 2.09976 2.09552 2.08429 2.10266 1.92240 1.87964 1.97100 1.90889 1.85315 1.92855 2.08727 2.09707 2.09884 2.08499 2.11782 2.08036 2.13410 2.03682 2.10984 2.05905 2.13596 2.08462 2.09200 2.07693 2.11424 2.09655 2.09977 2.08645 2.06353 2.10198 2.11766 2.07897 2.09841 2.10568 2.07202 2.08283 2.12832 1.12516 -3.01211 -0.96818 3.08866 -1.13539 1.00519 0.82238 2.98603 -1.27437 -1.21274 0.93205 3.01764 1.37432 -1.86391 -1.53566 2.69423 0.55208 -0.96715 -3.03536 1.14691 -0.98936 -3.08648 1.12659 0.77659 -2.43932 -2.48931 0.74342 -2.48216 0.62238 0.76914 -2.40951 -3.11917 0.00756 -0.08782 3.03891 -1.08726 3.11230 1.02691 3.01248 0.92886 -1.15653 0.89702 -1.18660 3.01119 -3.12044 1.14075 -1.04311 -0.97466 -2.99665 1.10267 1.14037 -0.88162 -3.06549 1.16406 -3.06017 -0.97815 -2.97465 -0.91570 1.16632 -0.88458 1.17438 -3.02679 1.01619 3.06998 -1.12022 3.06840 -1.16100 0.93199 -1.02217 1.03162 3.12461 3.05339 -1.20282 0.92416 0.97177 2.99875 -1.15746 -1.10479 0.92218 3.04916 3.07463 -0.08829 -0.02968 3.09059 -3.06391 0.03716 0.04078 -3.14134 1.95650 -0.12397 -2.25817 -1.16942 3.03329 0.89910 -0.00771 3.13724 -3.12787 0.01708 -0.01423 3.13376 -3.11487 0.03313 3.09881 0.03458 -0.04615 -3.11038 -3.09194 -0.02356 0.04339 3.11177 0.07978 -3.06456 3.13299 -0.01134 3.06712 -0.04359 0.01796 -3.09275 3.13658 0.00127 -0.00230 -3.13761 -0.01088 -3.13551 3.10006 -0.02457 -3.13740 0.00964 -0.00215 -3.13830 -3.13922 -0.00310 -0.01466 3.12146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000016 0.009932 0.002026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.121098e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 22 23 23 24 24 26 26 27 28 28 29 29 30 30 27 31 14 16 13 39 12 40 11 16 15 41 17 42 19 25 26 18 19 13 14 33 15 32 17 34 16 35 36 37 38 20 21 22 23 43 24 44 45 46 47 25 48 25 49 27 28 29 30 50 31 51 31 52 1.8107 1.8222 1.4826 1.4698 1.463 0.9924 1.4764 0.9934 1.4712 1.4546 1.4599 0.9921 1.4622 0.9952 1.2644 1.4185 1.4099 1.4366 1.4121 1.5422 1.543 1.1038 1.5441 1.1173 1.5346 1.1158 1.5351 1.1093 1.1115 1.1012 1.1098 1.4187 1.4173 1.5175 1.4091 1.0918 1.4091 1.0928 1.1049 1.1002 1.1035 1.413 1.0943 1.4123 1.0935 1.4153 1.4162 1.4089 1.4107 1.0959 1.4078 1.0926 1.4085 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 13 12 11 15 17 25 6 6 18 5 5 5 13 13 14 4 4 4 12 12 15 3 3 3 12 12 17 7 7 7 13 13 16 3 3 3 6 6 15 8 8 8 14 14 37 11 11 20 9 9 11 18 18 23 18 18 24 19 19 19 45 45 46 20 20 25 21 21 25 10 10 23 10 10 27 1 1 26 26 26 30 27 27 31 28 28 31 2 2 29 3 4 5 6 7 8 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 16 39 40 16 41 42 26 18 19 19 13 14 33 14 33 33 12 15 32 15 32 32 12 17 34 17 34 34 13 16 35 16 35 35 6 15 36 15 36 36 14 37 38 37 38 38 20 21 21 11 22 22 23 43 43 24 44 44 45 46 47 46 47 47 25 48 48 25 49 49 23 24 24 27 28 28 26 29 29 30 50 50 31 51 51 31 52 52 29 30 30 113.2912 108.2097 109.2667 109.8398 107.5646 107.6374 119.4396 115.6947 116.2474 127.7827 109.7073 113.3797 103.873 109.596 110.0522 110.0942 111.8219 105.6057 109.886 113.551 108.1708 107.7013 107.4128 104.3356 109.1553 115.3896 110.5891 109.6193 109.9686 107.9231 111.6817 108.7574 108.9821 109.4784 106.5506 108.9255 110.3532 109.4571 109.992 111.4333 110.2941 106.5769 111.157 110.6507 109.172 108.9641 120.4537 119.4564 120.0558 119.3772 124.2958 116.3211 119.8865 119.7957 120.3063 120.063 119.4168 120.4792 110.1589 107.6945 112.9178 109.3792 106.1759 110.492 119.593 120.1569 120.2498 119.4588 121.3404 119.1998 122.254 116.718 120.887 117.9583 122.4021 119.4371 119.861 118.9988 121.1399 120.1229 120.3166 119.5368 118.2313 120.4347 121.333 119.1192 120.2275 120.6461 118.7192 119.3385 121.9415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 14 14 14 39 39 39 40 40 40 16 16 11 11 11 41 41 41 42 42 42 26 26 25 25 6 6 19 19 6 6 18 18 5 5 5 14 14 14 33 33 33 5 5 5 13 13 13 33 33 33 4 4 4 12 12 12 32 32 32 3 3 3 12 12 12 34 34 34 7 7 7 13 13 13 35 35 35 11 11 21 21 11 11 20 20 9 9 9 11 11 11 18 18 43 43 18 18 44 44 20 20 48 48 21 21 49 49 10 10 28 28 10 10 27 27 1 1 26 26 26 26 50 50 27 27 51 51 28 28 52 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 7 7 7 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 14 14 14 16 16 16 13 13 13 12 12 12 11 11 16 16 16 15 15 15 17 17 17 25 25 26 26 18 18 18 18 19 19 19 19 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 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 12 17 34 6 15 36 12 15 32 13 14 33 18 19 3 15 36 13 16 35 14 37 38 23 24 27 28 20 21 20 21 9 22 9 22 4 15 32 4 15 32 4 15 32 3 17 34 3 17 34 3 17 34 7 16 35 7 16 35 7 16 35 8 37 38 8 37 38 8 37 38 3 6 36 3 6 36 3 6 36 23 43 23 43 24 44 24 44 45 46 47 45 46 47 25 48 25 48 25 49 25 49 10 24 10 24 10 23 10 23 1 29 1 29 30 50 30 50 31 51 31 51 31 52 31 52 2 30 2 30 2 29 2 64.4445 -172.6021 -55.4958 176.9548 -65.0596 57.5709 47.125 171.0923 -73.0115 -69.4583 53.428 172.9209 78.7375 -106.8123 -88.002 154.3632 31.6164 -55.3168 -173.813 65.807 -56.7294 -176.888 64.5064 44.7236 -139.5601 -142.8466 42.3587 -142.2697 35.6082 44.0312 -138.091 -178.7243 0.4385 -5.055 174.1078 -62.2963 178.321 58.8389 172.6078 53.2252 -66.257 51.3986 -67.9841 172.5338 -178.7677 65.3778 -59.7441 -55.82 -171.6745 63.2036 65.3639 -50.4906 -175.6126 66.64 -175.3788 -56.0893 -170.488 -52.5068 66.7827 -50.7385 67.2427 -173.4678 58.2132 175.8873 -64.1973 175.806 -66.5198 53.3956 -58.572 59.1021 179.0175 174.9836 -68.88 53.0052 55.7158 171.8522 -66.2626 -63.2631 52.8733 174.7586 176.1682 -5.0586 -1.6969 177.0762 -175.5556 2.1271 2.3308 -179.9865 112.1884 -7.0305 -129.2954 -66.9285 173.8526 51.5877 -0.4419 179.7511 -179.2087 0.9843 -0.8117 179.5613 -178.4695 1.9035 177.5205 1.9795 -2.6727 -178.2137 -177.1288 -1.3501 2.5062 178.285 4.5426 -175.614 179.4966 -0.6599 175.7559 -2.4614 1.0355 -177.1819 179.7182 0.0756 -0.1265 -179.7691 -0.6214 -179.65 177.6098 -1.4187 -179.7577 0.5561 -0.1184 -179.8047 -179.8693 -0.1849 -0.8449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453.12189999999975 AuxInfo=1/0/N:22,30,20,21,23,24,28,29,17,19,31,18,25,27,26,14,12,13,15,16,2,1,11,8,9,5,4,7,10,3,6/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,25.1/rA:52ClClOOOOOOO1ONCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s5;s4s12;s3s12;s7s13;s3s6s15;s8s14;s11;s9s11;s18;s18;s19;s20;s21;s10s23s24;s10;s1s26;s26;s27;s28;s2s29s30;s13;s12;s14;s15;s16;s17;s17;s4;s5;s7;s8;s20;s21;s22;s22;s22;s23;s24;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2050994 0.0625743 0.0525540 -18.80449 -18.78622 -18.78085 -18.76635 -18.74789 -14.09627 -10.03966 -10.01386 -9.98721 -9.98704 -9.98560 -9.98491 -9.98373 -9.97634 -9.97383 -9.97362 -9.96010 -9.95798 -9.93314 -9.92884 -9.92803 -9.91707 -9.91513 -9.91344 -9.91304 -9.90186 -9.19969 -9.19835 -7.02544 -7.02380 -7.01158 -7.01064 -7.01016 -7.00960 -1.07141 -1.02352 -1.01356 -0.99765 -0.98355 -0.97445 -0.96322 -0.95680 -0.85438 -0.85144 -0.82739 -0.79679 -0.77656 -0.75160 -0.73860 -0.71721 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -4.0754 -4.1704 1.7626 6.0916 -197.0043 -206.3381 -194.8585 8.1949 -21.0576 -3.1098 2.3960 -6.9378 4.5418 8.1949 -21.0576 -3.1098 -204.5629 1.3256 -58.1977 -110.6919 -17.1295 154.3663 -94.0136 -2.4903 -29.7026 35.5342 -19094.0953 -5183.5900 -1347.3215 569.6216 -797.4722 140.1393 -17.3426 -156.0569 26.7928 -3858.4667 -3327.2291 -1104.2836 48.7147 -134.2034 92.1740 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453.12189999999975 AuxInfo=1/0/N:22,30,20,21,23,24,28,29,17,19,31,18,25,27,26,14,12,13,15,16,2,1,11,8,9,5,4,7,10,3,6/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,25.1/rA:52ClClOOOOOOO1ONCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s5;s4s12;s3s12;s7s13;s3s6s15;s8s14;s11;s9s11;s18;s18;s19;s20;s21;s10s23s24;s10;s1s26;s26;s27;s28;s2s29s30;s13;s12;s14;s15;s16;s17;s17;s4;s5;s7;s8;s20;s21;s22;s22;s22;s23;s24;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1939640 0.0601095 0.0499704 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= 343 343 343 343 343 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 27966 NPrTT= 141427 LenC2= 21501 LenP2D= 64208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 5.36D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 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= 335 335 335 335 335 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -2348.70644909796 -2348.15420288335 0.552246214615 -2348.80185018959 -0.647647306239 -2349.00369042053 -0.201840230945 -2349.28648535893 -0.282794938398 -2349.30026612248 -0.013780763550 -2349.30959293824 -0.009326815766 -2349.31041748785 -0.000824549601 -2349.31050428341 -0.000086795560 -2349.31051415842 -0.000009875012 -2349.31033227342 0.000181884995 -2349.31034363223 -0.000011358809 -2349.31033857947 0.000005052761 -2349.31034451499 -0.000005935519 -2349.31034473461 -0.000000219625 -2349.31034473774 -0.000000003121 -2349.31034473812 -0.000000000387 -2349.31034473828 -0.000000000159 -2349.31034473818 0.000000000105 -2349.31034474 19 2.342696193275e+03 -1.255939206835e+04 4.352569351887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 429342 IEndB= 429342 NGot= 498073600 MDV= 497796691 LenX= 497796691 LenY= 497660826 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. -1.60340006e+00 -1.64075453e+00 6.93445667e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 17 17 8 8 8 8 8 8 8 8 7 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 0.011714110 0.036727036 -0.003944858 0.023348878 -0.029681587 0.023238778 0.024130264 0.010693707 -0.015475280 -0.013914045 0.013073908 -0.021381552 -0.004937982 -0.031453436 -0.008854946 0.002177070 -0.000440613 -0.024076460 -0.017033591 0.018505958 -0.017064098 0.023772669 -0.003434315 0.025404381 0.041794316 0.016294205 0.019196793 0.028571182 0.009865685 -0.030542614 0.017909785 0.014969322 0.020935711 0.006639795 0.020328943 0.008313812 0.012807949 -0.004492861 -0.012851386 -0.001185857 -0.023799742 -0.004050719 -0.005343567 0.000097215 0.000871031 -0.007755765 -0.014109465 -0.004307310 -0.005390609 -0.000049113 -0.007096259 -0.039388560 0.001302389 0.000625349 -0.046990343 -0.000896757 -0.002716943 0.024537253 -0.009897724 0.019912366 0.005771944 -0.000406267 -0.023302581 -0.007806786 0.009545125 -0.006713443 -0.000149740 0.002746066 0.010398154 -0.000038848 -0.001312565 -0.015307671 -0.019916461 0.003873041 0.009828930 -0.013580210 0.006562151 -0.006454446 0.005278246 -0.021209232 0.006960906 -0.000448283 -0.018999136 0.004527561 0.012784509 -0.000400783 0.006107475 -0.008914541 -0.013060742 -0.001672004 -0.015563739 0.020716296 -0.015570772 0.004475026 0.004384474 0.018096154 -0.000066057 -0.002049793 -0.003119868 -0.004587507 -0.001340670 0.012028570 0.000819138 -0.000121791 -0.003023491 -0.002465734 0.000353181 0.014671408 -0.002625261 -0.002629328 0.002807420 -0.006489546 -0.004264742 -0.013315738 -0.004027435 -0.017427107 0.002004044 -0.004111526 -0.001161166 0.018496547 -0.007294839 0.002110384 0.016782060 0.004692742 0.017901866 -0.003955585 -0.005514277 0.004477184 0.002016791 -0.005581355 0.000325357 -0.000618346 -0.005830543 -0.004218303 -0.004459901 0.003606236 0.001440074 0.004817728 -0.005575310 -0.005816565 0.004478576 0.005617201 -0.001424651 0.001448842 0.003505381 -0.001279979 -0.004583165 -0.004572854 0.002162113 -0.002578089 0.003558458 0.001872120 0.001574664 -0.000410978 -0.004949367 0.001493476 0.046990343 0.013397313 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2349.37426748875 -2349.37429325476 -0.000025766005 -2349.37429214785 0.000001106909 -2349.37429365868 -0.000001510832 -2349.37429368930 -0.000000030617 -2349.37429371706 -0.000000027757 -2349.37429371958 -0.000000002518 -2349.37429371959 -0.000000000010 -2349.37429371963 -0.000000000045 -2349.37429372 9 2.340268340629e+03 -1.243440872704e+04 4.292099547712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 429342 IEndB= 429342 NGot= 498073600 MDV= 497796691 LenX= 497796691 LenY= 497660826 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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105.842152 105.846012 105.841563 105.839582 561.876989 561.993970 2.340268340629D+03 PT33884.500S 2017-09-21T06:52:15.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 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5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74384 1.22401 0.97481 1.00989 1.09318 0.92237 1.79966 1.78855 1.79908 0.22738 0.22848 0.22785 0.88623 0.74195 0.87395 0.87924 0.69451 0.89710 0.74383 1.22402 0.97460 1.01039 1.08857 0.92837 1.79598 1.79380 1.79772 0.22779 0.22812 0.22809 0.83761 0.80819 0.85519 0.83065 0.79565 0.88247 1.13242 0.85929 0.94455 0.92799 1.21133 0.97833 1.21736 0.40965 0.19851 0.39937 1.13232 0.85949 0.94174 0.92315 1.06336 1.05564 1.32568 0.35974 0.28262 0.50942 1.13238 0.85942 0.94762 0.92447 1.31942 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-0.294348 -0.338854 -0.200261 -0.217905 -0.106087 0.204624 0.272420 0.217242 0.251501 0.224896 0.230470 0.205602 0.368234 0.337335 0.374986 0.380743 0.280686 0.265513 0.247543 0.244165 0.284312 0.266773 0.269895 0.328602 0.281155 0.260112 0.00000 -2.48094554e+00 -1.97600675e+00 3.15329255e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3059 -5.0225 0.8015 8.1014 -197.1428 -208.6341 -192.8313 12.3486 -2.9459 -11.1351 2.3932 -9.0980 6.7048 12.3486 -2.9459 -11.1351 -378.2178 -12.7143 -70.8129 -132.1842 27.6310 16.9967 -105.0489 -1.9680 -25.7427 44.2662 -19150.3444 -5831.6068 -1282.3829 931.4043 -246.7363 705.2551 -237.7179 -55.5216 -0.9347 -4168.8311 -3516.7820 -1164.8062 34.0480 -102.8349 287.3185 0 -2349.3742937 7.215E-9 2.688E-5 1.7793145,-6.7641329,4.9848184,9.180885,-2.1902326,-8.2786683 C01 [X(C20H21Cl2N1O8)] -2.4809455 -1.9760067 0.3153293 @ 0.000002539 -0.000002471 0.000006373 -0.000008034 0.000012634 -0.000011954 -0.000038455 -0.000024491 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0.000017159 -0.000011363 0.000048897 -0.000006767 0.000010981 -0.000006167 -0.000007049 -0.000021503 -0.000003350 0.000008996 -0.000015162 0.000002424 0.000002207 -0.000001641 -0.000008525 -0.000000351 0.000010645 -0.000005033 -0.000001969 0.000009135 -0.000014503 -0.000009237 0.000003896 0.000006447 -0.000020793 -0.000014504 0.000008860 0.000003188 0.000007445 0.000001731 -0.000003991 0.000018898 0.000000385 0.000003680 -0.000017636 -0.000002351 0.000035559 0.000020207 -0.000005742 -0.000010425 -0.000005738 0.000010137 0.000000902 -0.000007113 0.000007490 0.000019142 -0.000011064 0.000002989 0.000007005 -0.000005415 0.000024590 0.000001341 0.000009074 0.000000832 0.000011044 -0.000003172 -0.000005587 -0.000003255 0.000003880 -0.000009545 -0.000007068 -0.000011846 0.000002302 0.000002471 0.000001435 0.000000992 -0.000002041 -0.000002811 453.12189999999975 AuxInfo=1/0/N:22,30,20,21,23,24,28,29,17,19,31,18,25,27,26,14,12,13,15,16,2,1,11,8,9,5,4,7,10,3,6/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,25.1/rA:52ClClOOOOOOO1ONCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s5;s4s12;s3s12;s7s13;s3s6s15;s8s14;s11;s9s11;s18;s18;s19;s20;s21;s10s23s24;s10;s1s26;s26;s27;s28;s2s29s30;s13;s12;s14;s15;s16;s17;s17;s4;s5;s7;s8;s20;s21;s22;s22;s22;s23;s24;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000175810 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H21Cl2NO8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 453.12189999999975 0 1 AuxInfo=1/0/N:22,30,20,21,23,24,28,29,17,19,31,18,25,27,26,14,12,13,15,16,2,1,11,8,9,5,4,7,10,3,6/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,25.1/rA:52ClClOOOOOOO1ONCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s5;s4s12;s3s12;s7s13;s3s6s15;s8s14;s11;s9s11;s18;s18;s19;s20;s21;s10s23s24;s10;s1s26;s26;s27;s28;s2s29s30;s13;s12;s14;s15;s16;s17;s17;s4;s5;s7;s8;s20;s21;s22;s22;s22;s23;s24;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2842.inp" -scrdir="/scratch/" chk=000175810-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000175810 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 35 35 16 16 16 16 16 16 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000317 0.000069 0.084290 0.023727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.506331e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3452.6665721965 368 852 368 123 123 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 52 52 52 1.00e+00 60 F C20H21Cl2NO8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453.12189999999975 AuxInfo=1/0/N:22,30,20,21,23,24,28,29,17,19,31,18,25,27,26,14,12,13,15,16,2,1,11,8,9,5,4,7,10,3,6/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,25.1/rA:52ClClOOOOOOO1ONCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s5;s4s12;s3s12;s7s13;s3s6s15;s8s14;s11;s9s11;s18;s18;s19;s20;s21;s10s23s24;s10;s1s26;s26;s27;s28;s2s29s30;s13;s12;s14;s15;s16;s17;s17;s4;s5;s7;s8;s20;s21;s22;s22;s22;s23;s24;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1939640 0.0601094 0.0499704 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= 27966 NPrTT= 141427 LenC2= 21501 LenP2D= 64208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 5.36D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 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= 334 335 335 335 335 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -2348.82861667602 -2348.17394607851 0.654670597508 -2348.81971577278 -0.645769694264 -2349.16243004967 -0.342714276892 -2349.35603777313 -0.193607723463 -2349.36281882206 -0.006781048928 -2349.37281486481 -0.009996042748 -2349.37395803030 -0.001143165487 -2349.37408114591 -0.000123115608 -2349.37408802671 -0.000006880802 -2349.37420232376 -0.000114297050 -2349.37421294179 -0.000010618034 -2349.37420866825 0.000004273547 -2349.37421366359 -0.000004995341 -2349.37421385930 -0.000000195711 -2349.37421386552 -0.000000006220 -2349.37421386584 -0.000000000322 -2349.37421386604 -0.000000000202 -2349.37421386590 0.000000000144 -2349.37421387 19 2.340268608693e+03 -1.243440928016e+04 4.292099885409e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 429946 IEndB= 429946 NGot= 402653184 MDV= 402375671 LenX= 402375671 LenY= 402239806 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652292 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= 650000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 3.01D-14 1.00D-09 XBig12= 6.09D+02 1.26D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 3.01D-14 1.00D-09 XBig12= 1.58D+02 1.78D+00. 156 vectors produced by pass 2 Test12= 3.01D-14 1.00D-09 XBig12= 8.62D-01 1.36D-01. 156 vectors produced by pass 3 Test12= 3.01D-14 1.00D-09 XBig12= 1.27D-03 3.25D-03. 132 vectors produced by pass 4 Test12= 3.01D-14 1.00D-09 XBig12= 2.38D-07 2.57D-05. 16 vectors produced by pass 5 Test12= 3.01D-14 1.00D-09 XBig12= 2.37D-11 3.40D-07. 3 vectors produced by pass 6 Test12= 3.01D-14 1.00D-09 XBig12= 5.15D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 775 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.018 -25.389 273.677 -5.025 10.845 199.935 594.828 -31.927 467.962 -25.309 26.968 415.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14568.300S 2017-09-21T07:53:27.000+02:00 -100.70983 -100.70906 -18.84444 -18.81616 -18.81009 -18.80942 -18.79687 -18.79021 -18.77603 -18.74740 -14.09219 -10.03764 -10.01650 -9.99449 -9.99354 -9.99309 -9.99143 -9.99054 -9.98284 -9.98023 -9.97748 -9.96977 -9.96611 -9.93674 -9.93138 -9.92773 -9.92691 -9.92531 -9.92480 -9.92445 -9.89686 -9.18866 -9.18805 -7.01483 -7.01391 -7.00067 -7.00000 -6.99993 -6.99971 -1.03692 -1.00032 -0.98990 -0.97663 -0.96879 -0.95371 -0.95117 -0.94074 -0.83704 -0.82962 -0.79648 -0.78684 -0.75819 -0.75151 -0.73384 -0.70986 -0.70009 -0.69268 -0.67921 -0.66141 -0.65165 -0.61930 -0.59722 -0.58857 -0.58051 -0.57300 -0.57074 -0.54726 -0.53422 -0.51806 -0.51433 -0.51081 -0.50622 -0.49199 -0.47398 -0.45998 -0.45833 -0.44969 -0.44752 -0.44522 -0.43526 -0.42373 -0.42011 -0.41892 -0.41207 -0.40823 -0.40302 -0.39749 -0.39501 -0.39113 -0.38961 -0.38005 -0.37974 -0.37138 -0.36894 -0.35914 -0.35335 -0.35145 -0.34709 -0.34314 -0.33944 -0.33053 -0.32674 -0.32382 -0.31959 -0.31313 -0.30959 -0.30441 -0.30223 -0.28898 -0.28182 -0.27909 -0.27624 -0.27064 -0.26381 -0.25360 -0.25095 -0.25049 -0.24564 -0.23897 -0.23706 -0.21950 -0.21349 -0.19777 -0.06959 -0.06414 -0.05379 -0.05005 -0.03841 -0.03634 -0.02692 -0.01331 -0.00159 0.00655 0.02606 0.04464 0.04919 0.05752 0.06157 0.07329 0.07578 0.07948 0.07992 0.08789 0.08979 0.09465 0.10824 0.11506 0.11716 0.12008 0.12272 0.12642 0.13317 0.13475 0.14135 0.14244 0.14430 0.14744 0.14887 0.15690 0.15970 0.16462 0.16869 0.17585 0.17955 0.18260 0.18758 0.19344 0.19538 0.19966 0.20978 0.21602 0.21956 0.22511 0.23327 0.24140 0.24874 0.25611 0.26354 0.26544 0.27091 0.27527 0.27697 0.28120 0.28435 0.28922 0.29549 0.30520 0.30847 0.31247 0.31588 0.32308 0.32441 0.32556 0.33521 0.33716 0.33825 0.34768 0.35264 0.35591 0.35866 0.36610 0.36733 0.37253 0.37386 0.37787 0.38402 0.38447 0.38942 0.39310 0.39766 0.40082 0.40349 0.40831 0.40947 0.41892 0.42032 0.42510 0.43212 0.44675 0.44921 0.45599 0.46415 0.46677 0.47735 0.48367 0.49345 0.50276 0.50988 0.51332 0.52478 0.52854 0.53750 0.54817 0.55886 0.57210 0.57780 0.59595 0.59700 0.60316 0.60971 0.61655 0.62531 0.63034 0.63199 0.64223 0.65212 0.66642 0.66864 0.67401 0.68065 0.69004 0.69939 0.71591 0.72241 0.74028 0.74637 0.74979 0.75393 0.76091 0.76388 0.77099 0.78475 0.79452 0.79911 0.80669 0.81542 0.83189 0.84208 0.85179 0.85907 0.86163 0.86875 0.87696 0.88629 0.89332 0.89705 0.91446 0.91878 0.92527 0.93251 0.95101 0.95581 0.95978 0.96886 0.97399 0.98412 0.99822 1.01189 1.01555 1.01725 1.03327 1.03902 1.04626 1.05442 1.05814 1.07492 1.08664 1.10672 1.11247 1.11826 1.12133 1.13305 1.14142 1.14970 1.18495 1.19098 1.20620 1.23422 1.24426 1.25773 1.27118 1.27420 1.30225 1.32016 1.36230 1.38995 1.39596 1.43778 1.46708 1.50269 1.52117 1.60554 1.64749 1.66843 1.67383 1.73900 1.76132 1.80926 1.83128 5.86605 5.87668 5.89592 5.90250 5.90738 5.91235 8.76926 8.85830 22.24105 22.31094 22.36810 22.40478 22.48685 22.48889 22.51595 22.52037 22.55954 22.56831 22.57372 22.60201 22.61047 22.61922 22.62513 22.62894 22.65816 22.70781 22.75642 22.76297 31.48632 41.43343 41.46198 41.48974 41.51161 41.52721 41.53681 41.55181 41.56759 217.66365 217.76997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Cl Cl O O O O O O O O N 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 -0.012051 -0.051040 -0.278816 -0.453180 -0.427807 -0.185772 -0.457907 -0.458802 -0.247150 -0.285308 -0.230780 -0.200328 -0.147284 -0.055457 -0.085897 -0.003749 -0.344789 0.499028 0.191015 -0.338846 -0.343481 -0.763572 -0.342098 -0.394322 0.330860 0.448344 -0.294432 -0.338917 -0.200243 -0.217863 -0.106144 0.204699 0.272375 0.217191 0.251572 0.224892 0.230476 0.205606 0.368240 0.337344 0.374997 0.380756 0.280675 0.265460 0.247550 0.244174 0.284341 0.266723 0.269916 0.328572 0.281141 0.260090 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O O O O O O O O N C C C C C C C C C C C C C C C C C C C C -0.012051 -0.051040 -0.278816 -0.084939 -0.090463 -0.185772 -0.082910 -0.078046 -0.247150 -0.285308 -0.230780 0.072047 0.057416 0.161734 0.165675 0.221143 0.091292 0.499028 0.191015 -0.058171 -0.078020 0.012492 -0.075375 -0.124406 0.330860 0.448344 -0.294432 -0.010345 0.080898 0.042227 -0.106144 0.00000 2.32592234e+00 2.16031200e+00 2.91677896e-01 3.82018084e+02 -2.53885286e+01 2.73676619e+02 -5.02511444e+00 1.08452153e+01 1.99934706e+02 -3.5050 -2.3093 0.0015 0.0015 0.0018 4.0378 14.6168 17.5205 22.3672 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3290 17.4575 22.3527 35.0965 37.5225 44.7132 58.8599 72.7938 85.1143 89.7710 95.1447 107.9897 111.6229 128.5831 132.6652 145.5922 156.9403 165.4620 168.6183 189.2936 206.8749 218.8579 235.2190 253.4580 263.9423 278.1641 302.1659 318.3068 329.3266 332.4472 345.7793 362.6000 371.0908 375.6994 391.0340 402.3509 407.4754 411.5879 433.6568 443.8011 444.9952 450.1643 462.0719 472.6191 498.0960 505.7984 526.6072 539.1706 553.7818 562.6937 573.4721 598.2805 603.2594 617.6521 622.4991 641.0164 664.3213 695.1577 701.5259 727.1407 776.5265 815.7254 826.8819 840.8471 845.0095 855.7452 858.5759 895.5587 930.9618 931.5885 943.3923 957.5226 959.3903 963.7183 972.7711 985.7617 1001.7357 1003.0318 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