Gaussian 09 GINC-KIMIK2030 CBGUSER 000287840 EM64L-G09RevD.01 15-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 326.24029999999976 0 1 AuxInfo=1/0/N:26,25,12,13,7,8,24,11,14,5,6,10,17,20,23,19,9,15,16,21,18,22,4,3,1,2/E:(5,6)(10,11)/CRV:14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:55OOO1NCCCCC3CCCCCC3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;;s4;s9;s11;s12;s13;s9s14;s9;s1s10;s2s16;;s16s19;s1s19;s2s3s15;s18s21;s19;s24;s25;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s10;s10;s12;s12;s13;s13;s14;s14;s17;s17;s20;s23;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28118.inp" -scrdir="/scratch/" chk=000287840.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 000287840 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 19 19 20 21 23 24 24 24 25 25 25 26 26 26 17 21 18 22 22 5 6 10 7 27 28 8 29 30 8 31 32 33 34 11 15 16 17 37 38 12 35 36 13 39 40 14 41 42 15 43 44 22 18 20 45 46 23 20 21 24 47 23 48 25 49 50 26 51 52 53 54 55 1.4599 1.3645 1.3635 1.4442 1.2019 1.5016 1.5025 1.4957 1.5446 1.1041 1.1118 1.5447 1.1114 1.1043 1.5396 1.1024 1.1018 1.1019 1.1029 1.503 1.3641 1.4528 1.5341 1.1121 1.111 1.5348 1.1102 1.1132 1.532 1.1081 1.1059 1.5332 1.1075 1.1059 1.5045 1.1113 1.1115 1.4539 1.4101 1.4197 1.1075 1.1013 1.4074 1.382 1.4357 1.5018 1.0926 1.3897 1.0865 1.5378 1.108 1.1124 1.526 1.107 1.1084 1.0965 1.0957 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 17 18 5 5 6 4 4 4 7 7 27 4 4 4 8 8 29 5 5 5 8 8 31 6 6 6 7 7 33 11 11 15 4 4 4 17 17 37 9 9 9 12 12 35 11 11 11 13 13 39 12 12 12 14 14 41 13 13 13 15 15 43 9 9 14 9 9 18 1 1 1 10 10 45 2 2 16 20 20 21 16 16 19 1 1 19 2 2 3 18 18 21 19 19 19 25 25 49 24 24 24 26 26 51 25 25 25 53 53 54 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 22 6 10 10 7 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 15 16 16 17 37 38 37 38 38 12 35 36 35 36 36 13 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 14 22 22 18 20 20 10 45 46 45 46 46 16 23 23 21 24 24 19 47 47 19 23 23 3 15 15 21 48 48 25 49 50 49 50 50 26 51 52 51 52 52 53 54 55 54 55 55 119.5436 120.7999 104.9902 112.2801 112.3059 108.2007 112.2768 106.2564 112.337 110.721 106.8908 108.1911 106.3922 112.3635 110.73 112.1013 106.9255 105.8121 111.1466 111.1174 110.9663 111.491 106.3951 105.8782 111.0759 111.0958 111.5464 111.0576 106.2767 121.8549 118.5946 119.5332 106.5991 110.4661 114.0697 109.1673 110.8725 105.6398 113.4344 110.3013 108.0359 109.2249 109.6431 105.9228 110.8496 109.7327 109.8281 109.726 110.4215 106.1744 110.3499 110.0365 110.3917 109.9023 109.9806 106.0955 112.1846 109.9856 110.1632 109.9705 108.7691 105.5482 123.4839 122.1247 114.3866 118.6017 124.3509 117.0473 109.2226 100.6732 110.4094 112.3369 113.7385 109.6892 122.1421 114.9083 122.9496 118.4541 121.4194 120.1255 122.1681 118.7814 119.0504 113.4795 124.9208 121.5961 111.3088 116.7971 131.894 117.7847 118.9317 123.2825 111.241 110.3106 110.0174 110.2195 109.5406 105.3466 111.6009 109.9278 109.3675 109.9985 109.931 105.8518 111.5914 111.792 111.1412 107.3632 107.3034 107.4114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 21 21 21 17 17 22 22 18 18 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 15 15 15 16 16 16 11 11 16 16 11 11 15 15 4 4 4 37 37 37 38 38 38 9 9 9 35 35 35 36 36 36 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 43 43 44 44 9 9 14 14 9 9 20 20 9 9 18 18 2 2 16 16 21 21 24 24 20 20 24 24 20 20 20 21 21 21 1 1 19 19 19 19 19 49 49 49 50 50 50 24 24 24 51 51 51 52 52 52 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 17 17 17 21 21 18 18 22 22 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 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 22 22 22 22 18 18 18 18 20 20 20 20 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 10 45 46 19 23 16 23 3 15 7 27 28 7 27 28 8 29 30 8 29 30 17 37 38 17 37 38 8 31 32 8 31 32 8 31 32 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 12 35 36 12 35 36 14 22 14 22 18 20 18 20 1 45 46 1 45 46 1 45 46 13 39 40 13 39 40 13 39 40 14 41 42 14 41 42 14 41 42 15 43 44 15 43 44 15 43 44 9 22 9 22 9 22 2 3 2 3 2 23 2 23 19 47 19 47 21 48 21 48 16 47 16 47 1 23 1 23 25 49 50 25 49 50 18 48 18 48 26 51 52 26 51 52 26 51 52 53 54 55 53 54 55 53 54 55 -79.9821 161.6395 45.7945 179.3264 -1.3604 0.3377 -179.7257 179.8227 -0.1199 -25.8978 -150.4413 93.0386 96.4009 -28.1425 -144.6627 25.685 -93.3301 149.9795 -96.5971 144.3879 27.6974 151.8439 33.3581 -85.449 -90.1075 151.4067 32.5995 16.2524 -104.2972 137.4204 140.7599 20.2103 -98.0721 -99.8157 139.6347 21.3523 -15.7148 -136.9677 104.9576 100.5161 -20.7369 -138.8115 -140.1659 98.5811 -19.4935 -0.3131 120.6356 -121.0103 120.3538 -118.6974 -0.3434 -121.2392 -0.2905 118.0636 15.1041 137.9921 -106.6619 -166.4203 -43.5323 71.8137 -2.0142 178.8248 179.5242 0.3632 -178.6579 1.2496 -0.146 179.7615 -179.0915 -68.2785 57.0743 -59.7582 51.0548 176.4076 56.2181 167.0311 -67.6161 -44.0731 77.2804 -166.3648 -167.5524 -46.1989 70.1559 76.7915 -161.855 -45.5002 60.7304 -60.7183 -177.4875 -60.627 177.9242 61.155 -177.3243 61.227 -55.5422 -46.8092 -169.546 74.5163 74.7191 -48.0177 -163.9554 -168.8341 68.4291 -47.5085 18.2691 -162.511 141.0144 -39.7657 -103.8535 75.3663 -0.2347 179.8371 -179.4664 0.6054 -0.2073 179.8612 179.8784 -0.0531 -179.9966 0.1219 -0.0877 -179.9693 -179.781 0.5899 0.155 -179.474 0.1178 179.999 -179.5043 0.3769 179.3297 -0.0091 -1.0432 179.618 80.688 -41.9451 -157.7424 -98.9279 138.439 22.6418 -179.3826 0.229 -0.1223 179.4894 -179.0665 -56.7359 59.0758 -56.3809 65.9497 -178.2386 59.0864 -178.5831 -62.7713 -59.9235 60.3332 -179.6589 177.7866 -61.9568 58.0512 61.6084 -178.135 -58.127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 23005 NPrTT= 116073 LenC2= 18750 LenP2D= 56351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.56D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00267 0.00305 0.00351 0.00419 0.00499 0.00518 0.00583 0.00614 0.01090 0.01172 0.01281 0.01375 0.01518 0.01566 0.01736 0.01878 0.01906 0.01971 0.01998 0.02096 0.02104 0.02127 0.02216 0.02262 0.02690 0.03033 0.03277 0.03572 0.03646 0.04050 0.04155 0.04251 0.04265 0.04669 0.04825 0.04872 0.04908 0.04993 0.05077 0.05227 0.05271 0.05379 0.05482 0.05516 0.05560 0.05569 0.05704 0.05765 0.05840 0.05972 0.05996 0.06193 0.06823 0.06989 0.07318 0.07893 0.07991 0.08210 0.08351 0.08520 0.08728 0.09104 0.09364 0.09383 0.09481 0.09585 0.09641 0.11465 0.11528 0.11649 0.12131 0.12170 0.12487 0.12863 0.14248 0.14728 0.15898 0.15997 0.16000 0.16009 0.16048 0.18516 0.18599 0.19367 0.20756 0.21142 0.21569 0.22076 0.22675 0.23159 0.23642 0.24069 0.24461 0.24941 0.24989 0.25022 0.25035 0.25226 0.25952 0.26186 0.27030 0.27874 0.28032 0.28355 0.28482 0.28689 0.29158 0.29798 0.30526 0.31051 0.31254 0.31548 0.32096 0.32259 0.32302 0.32347 0.32408 0.32446 0.32452 0.32504 0.32575 0.32642 0.32703 0.32797 0.32802 0.32847 0.32870 0.32894 0.32932 0.33040 0.33043 0.33174 0.33234 0.33364 0.33434 0.33453 0.33527 0.33608 0.33964 0.34087 0.34154 0.34171 0.34496 0.34670 0.35856 0.36046 0.38276 0.38932 0.39522 0.40960 0.42202 0.43210 0.46790 0.47060 0.48211 0.51360 0.54821 0.97885 RFO step: Lambda=-2.09894811D-08. 1 2 0.00055185 0.00000015 0.00000032 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 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-0.00010 0.00002 0.00000 0.00004 0.00007 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00004 -0.00002 0.00005 0.00003 -0.00008 0.00001 -0.00002 0.00001 0.00007 -0.00002 -0.00001 -0.00007 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00043 -0.00044 -0.00041 0.00066 0.00037 -0.00008 -0.00011 0.00004 0.00002 -0.00012 -0.00008 -0.00014 -0.00006 -0.00002 -0.00008 0.00006 0.00006 0.00000 0.00000 0.00001 -0.00005 0.00039 0.00037 0.00033 0.00045 0.00044 0.00040 0.00014 0.00000 0.00002 0.00009 -0.00005 -0.00002 0.00016 0.00002 0.00004 0.00005 0.00008 0.00016 0.00010 0.00013 0.00020 0.00008 0.00011 0.00019 -0.00012 -0.00015 -0.00014 -0.00003 -0.00006 -0.00004 0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00003 -0.00005 -0.00006 -0.00006 -0.00008 -0.00011 -0.00005 -0.00008 0.00005 0.00003 0.00002 0.00000 0.00012 0.00011 0.00015 0.00012 0.00011 0.00014 0.00015 0.00014 0.00017 0.00006 0.00007 0.00007 0.00007 0.00007 0.00008 0.00005 0.00005 0.00006 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00006 -0.00008 -0.00009 -0.00012 -0.00007 -0.00008 -0.00011 -0.00006 -0.00007 -0.00009 0.00013 0.00016 0.00014 0.00017 0.00016 0.00020 0.00007 0.00004 0.00003 0.00001 0.00006 0.00009 0.00008 0.00011 -0.00010 -0.00003 -0.00012 -0.00006 0.00004 0.00000 0.00000 -0.00003 0.00001 -0.00005 -0.00008 -0.00015 -0.00017 0.00011 -0.00007 0.00021 -0.00035 -0.00030 -0.00028 -0.00045 -0.00039 -0.00038 0.00018 0.00022 -0.00012 -0.00008 0.00005 0.00006 0.00007 0.00002 0.00003 0.00004 0.00001 0.00001 0.00002 -0.00010 -0.00011 -0.00010 -0.00011 -0.00011 -0.00011 -0.00010 -0.00011 -0.00010 2.79697 2.64277 2.64251 2.73914 2.36302 2.81921 2.82842 2.80684 2.95041 2.08437 2.09286 2.97601 2.08931 2.08672 2.95402 2.08859 2.08609 2.08644 2.08546 2.87771 2.62807 2.75740 2.91544 2.08797 2.10717 2.91895 2.09241 2.09884 2.91512 2.09437 2.09002 2.91425 2.09455 2.08962 2.87311 2.08938 2.09703 2.77130 2.68763 2.69732 2.08007 2.09168 2.66013 2.65193 2.71429 2.86893 2.06969 2.66489 2.06339 2.93937 2.09284 2.09076 2.91606 2.09382 2.09034 2.09045 2.09146 2.08896 2.08827 2.11449 1.80413 2.00095 1.98632 1.84825 1.93487 1.88975 1.98886 1.91787 1.88233 1.86817 1.89762 1.93192 1.92193 1.96665 1.87696 1.80970 1.92104 1.95919 1.93017 1.96458 1.87942 1.82617 1.92912 1.94742 1.94749 1.94236 1.87259 2.11100 2.07871 2.09342 1.89972 1.90058 1.98239 1.88527 1.92438 1.86894 1.98555 1.90748 1.88999 1.91387 1.91529 1.84638 1.93258 1.91274 1.91079 1.90256 1.93659 1.86735 1.92110 1.90874 1.93099 1.91568 1.91731 1.86933 1.96118 1.94277 1.92019 1.89808 1.90194 1.83504 2.15506 2.12355 2.00458 2.07421 2.17420 2.03474 1.95110 1.82702 1.92586 1.91038 1.95205 1.89240 2.11886 2.02702 2.13730 2.05812 2.12261 2.10228 2.14820 2.07976 2.05519 2.00864 2.16432 2.11010 2.03253 2.04129 2.20937 2.07789 2.05806 2.14723 1.97111 1.91072 1.91708 1.89992 1.88767 1.87475 1.95721 1.90462 1.89711 1.91906 1.91783 1.86559 1.93626 1.94029 1.94267 1.87923 1.88171 1.88100 -1.46585 2.75094 0.71827 -3.09836 0.02616 0.01824 -3.12609 -3.14125 0.00007 -0.70146 -2.86697 1.35467 1.47043 -0.69508 -2.75662 0.58588 -1.48985 2.73527 -1.59551 2.61194 0.55388 2.66780 0.61644 -1.46436 -1.54337 2.68845 0.60765 0.53983 -1.52517 2.66491 2.67119 0.60618 -1.48692 -1.49743 2.72075 0.62765 -0.24838 -2.34709 1.85386 1.81154 -0.28717 -2.36940 -2.37612 1.80835 -0.27388 -0.17085 1.91555 -2.27646 1.88783 -2.30895 -0.21778 -2.29233 -0.20593 1.88524 0.22658 2.37199 -1.90772 -2.92600 -0.78059 1.22289 0.02611 -3.11645 -3.10440 0.03623 3.13520 -0.01545 -0.01727 3.11527 -3.10962 -1.09358 1.00402 -1.04857 0.96748 3.06507 0.98823 3.00427 -1.18132 -0.77412 1.32531 -2.91480 -2.91602 -0.81659 1.22649 1.34616 -2.83759 -0.79451 1.08232 -1.02358 -3.07856 -1.02317 -3.12907 1.09914 -3.07527 1.10203 -0.95296 -0.81928 -2.95303 1.30318 1.28243 -0.85131 -2.87829 -2.94972 1.19971 -0.82726 0.28000 -2.86069 2.43886 -0.70182 -1.85285 1.28965 -0.02761 3.11368 3.11310 -0.02879 -0.00998 3.13453 3.13995 0.00127 -3.13655 -0.00383 -0.00382 3.12889 -3.13899 0.00126 -0.00017 3.14008 0.00506 -3.12778 -3.11705 0.03330 3.12133 -0.00376 -0.03951 3.11858 1.75927 -0.36062 -2.41516 -1.36235 2.80095 0.74641 -3.12215 0.02086 0.00142 -3.13876 3.13773 -1.01480 1.01384 -1.01947 1.11118 3.13982 1.01232 -3.14021 -1.11158 -1.05150 1.03914 3.13632 3.10929 -1.08325 1.01392 1.06050 -3.13205 -1.03487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.002638 0.000552 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.102439e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 19 19 20 21 23 24 24 24 25 25 25 26 26 26 17 21 18 22 22 5 6 10 7 27 28 8 29 30 8 31 32 33 34 11 15 16 17 37 38 12 35 36 13 39 40 14 41 42 15 43 44 22 18 20 45 46 23 20 21 24 47 23 48 25 49 50 26 51 52 53 54 55 1.4801 1.3985 1.3983 1.4495 1.2505 1.4919 1.4967 1.4853 1.5613 1.103 1.1075 1.5749 1.1056 1.1042 1.5632 1.1052 1.1039 1.1041 1.1036 1.5228 1.3907 1.4591 1.5428 1.1049 1.1151 1.5446 1.1073 1.1107 1.5426 1.1083 1.106 1.5422 1.1084 1.1058 1.5204 1.1057 1.1097 1.4665 1.4222 1.4274 1.1007 1.1069 1.4077 1.4033 1.4363 1.5182 1.0952 1.4102 1.0919 1.5555 1.1075 1.1064 1.5431 1.108 1.1062 1.1062 1.1068 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 17 18 5 5 6 4 4 4 7 7 27 4 4 4 8 8 29 5 5 5 8 8 31 6 6 6 7 7 33 11 11 15 4 4 4 17 17 37 9 9 9 12 12 35 11 11 11 13 13 39 12 12 12 14 14 41 13 13 13 15 15 43 9 9 14 9 9 18 1 1 1 10 10 45 2 2 16 20 20 21 16 16 19 1 1 19 2 2 3 18 18 21 19 19 19 25 25 49 24 24 24 26 26 51 25 25 25 53 53 54 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 22 6 10 10 7 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 15 16 16 17 37 38 37 38 38 12 35 36 35 36 36 13 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 14 22 22 18 20 20 10 45 46 45 46 46 16 23 23 21 24 24 19 47 47 19 23 23 3 15 15 21 48 48 25 49 50 49 50 50 26 51 52 51 52 52 53 54 55 54 55 55 119.6505 121.1515 103.3672 114.6452 113.8067 105.9024 110.859 108.2735 113.9528 109.8851 107.8475 107.042 108.7216 110.6895 110.1191 112.6819 107.5415 103.688 110.0654 112.2579 110.5844 112.5655 107.6827 104.63 110.5322 111.5814 111.5846 111.2839 107.293 120.9515 119.101 119.9445 108.8423 108.8969 113.5834 108.0185 110.2629 107.0788 113.7633 109.2904 108.2896 109.6568 109.7374 105.7891 110.7279 109.5925 109.4815 109.0087 110.9583 106.9902 110.0709 109.3625 110.6379 109.7604 109.8549 107.1032 112.3685 111.3115 110.0193 108.7515 108.9735 105.1389 123.4751 121.671 114.8538 118.8432 124.5723 116.5826 111.7955 104.6794 110.3438 109.4539 111.8397 108.4283 121.4017 116.1403 122.4578 117.9218 121.6172 120.4514 123.0826 119.162 117.7535 115.0835 124.0087 120.9008 116.4525 116.9555 126.592 119.0538 117.9192 123.0269 112.9324 109.4773 109.8414 108.8611 108.1538 107.4152 112.1408 109.1257 108.6957 109.9542 109.8842 106.8905 110.9395 111.1696 111.3067 107.6725 107.8141 107.7737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 21 21 21 17 17 22 22 18 18 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 15 15 15 16 16 16 11 11 16 16 11 11 15 15 4 4 4 37 37 37 38 38 38 9 9 9 35 35 35 36 36 36 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 43 43 44 44 9 9 14 14 9 9 20 20 9 9 18 18 2 2 16 16 21 21 24 24 20 20 24 24 20 20 20 21 21 21 1 1 19 19 19 19 19 49 49 49 50 50 50 24 24 24 51 51 51 52 52 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 17 17 17 21 21 18 18 22 22 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 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 22 22 22 22 18 18 18 18 20 20 20 20 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 10 45 46 19 23 16 23 3 15 7 27 28 7 27 28 8 29 30 8 29 30 17 37 38 17 37 38 8 31 32 8 31 32 8 31 32 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 12 35 36 12 35 36 14 22 14 22 18 20 18 20 1 45 46 1 45 46 1 45 46 13 39 40 13 39 40 13 39 40 14 41 42 14 41 42 14 41 42 15 43 44 15 43 44 15 43 44 9 22 9 22 9 22 2 3 2 3 2 23 2 23 19 47 19 47 21 48 21 48 16 47 16 47 1 23 1 23 25 49 50 25 49 50 18 48 18 48 26 51 52 26 51 52 26 51 52 53 54 55 53 54 55 53 54 -83.9622 157.6429 41.1778 -177.5608 1.4774 1.0493 -179.1056 -179.9825 0.0033 -40.184 -164.2611 77.6253 84.2528 -39.8243 -157.938 33.5653 -85.3656 156.7194 -91.4161 149.653 31.7379 152.8317 35.2978 -83.9207 -88.4547 154.0115 34.7929 30.9223 -87.3856 152.6871 153.0423 34.7344 -85.1929 -85.8055 155.8866 35.9593 -14.2345 -134.4834 106.2091 103.788 -16.4609 -135.7684 -136.1464 103.6047 -15.7028 -9.7823 109.7618 -130.4238 108.1659 -132.2899 -12.4756 -131.3414 -11.7973 108.0171 12.9835 135.9067 -109.3027 -167.6443 -44.7212 70.0695 1.5005 -178.5527 -177.8663 2.0805 179.6307 -0.8868 -0.9907 178.4917 -178.175 -62.6638 57.5176 -60.0853 55.4259 175.6073 56.6128 172.124 -67.6946 -44.3574 75.9308 -167.0096 -167.0797 -46.7915 70.2681 77.1267 -162.585 -45.5255 62.0125 -58.6464 -176.3862 -58.6233 -179.2823 62.9779 -176.1984 63.1427 -54.5971 -46.9369 -169.1913 74.6733 73.4824 -48.772 -164.9075 -169.0033 68.7423 -47.3932 16.0353 -163.9148 139.7286 -40.2216 -106.1695 73.8804 -1.5855 178.3987 178.3656 -1.6502 -0.5749 179.5899 179.9016 0.0664 -179.7053 -0.2176 -0.2122 179.2754 -179.8531 0.0721 -0.0099 179.9154 0.2891 -179.2053 -178.5889 1.9167 178.8487 -0.222 -2.2596 178.6696 100.8188 -20.6448 -138.3625 -78.0311 160.5052 42.7875 -178.8966 1.1822 0.0881 -179.8331 179.7758 -58.1468 58.0846 -58.4128 63.6646 179.896 58.0014 -179.9212 -63.6898 -60.2408 59.5445 179.7038 178.1553 -62.0593 58.1 60.7675 -179.4471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 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1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -1.4039 3.1916 2.1598 4.1014 -137.9256 -154.5544 -163.8431 11.4056 16.3930 -2.9129 14.1821 -2.4467 -11.7354 11.4056 16.3930 -2.9129 139.0143 -85.5542 149.5762 41.6968 10.1263 13.5694 -5.3664 -8.2775 44.0714 -31.3608 -10692.1014 -2609.0354 -3988.0121 -1042.3906 176.6835 -1100.1159 -988.2896 154.5417 -1053.8590 -2302.1952 -2471.2574 -1085.7182 -322.7941 61.8097 -235.0078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:26,25,12,13,7,8,24,11,14,5,6,10,17,20,23,19,9,15,16,21,18,22,4,3,1,2/E:(5,6)(10,11)/CRV:14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:55OOO1NCCCCC3CCCCCC3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;;s4;s9;s11;s12;s13;s9s14;s9;s1s10;s2s16;;s16s19;s1s19;s2s3s15;s18s21;s19;s24;s25;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s10;s10;s12;s12;s13;s13;s14;s14;s17;s17;s20;s23;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2521309 0.1078922 0.0798823 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= 301 301 301 302 302 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23005 NPrTT= 116073 LenC2= 18615 LenP2D= 55820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.68D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 301 301 302 302 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1134.13244167685 -1134.30306282799 -0.170621151144 -1134.40666174583 -0.103598917834 -1133.49312835213 0.913533393697 -1134.56563626530 -1.072507913173 -1134.62222249547 -0.056586230171 -1134.64970137484 -0.027478879369 -1134.65095836645 -0.001256991607 -1134.65111152447 -0.000153158023 -1134.65112054644 -0.000009021965 -1134.65115060163 -0.000030055190 -1134.65116906176 -0.000018460130 -1134.65116285506 0.000006206697 -1134.65116964329 -0.000006788227 -1134.65116993042 -0.000000287131 -1134.65116993312 -0.000000002703 -1134.65116993327 -0.000000000151 -1134.65116993329 -0.000000000015 -1134.65116993329 0.000000000001 -1134.65116993 19 1.129943067137e+03 -7.280385235344e+03 2.696781382860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 939524096 MDV= 939316331 LenX= 939316331 LenY= 939214766 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. -5.52340218e-01 1.25566427e+00 8.49726446e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008036421 -0.000079782 0.010619429 -0.001006222 -0.002014789 -0.001301055 0.035411565 -0.032265439 -0.064605404 0.006659048 0.021254629 -0.004219712 -0.010319881 -0.012598129 0.007159295 -0.006569606 -0.014608306 0.007713939 -0.006143665 0.007184539 -0.006944650 0.006985765 -0.001153745 -0.009345864 -0.014339745 0.003873666 0.014964510 -0.006777325 -0.006349115 0.002055640 0.003264877 0.007026717 0.006722449 0.003854820 0.006001523 0.001910259 0.006734814 0.000492245 -0.001649113 0.008809586 -0.003321209 -0.006311649 0.010014206 -0.008214290 -0.017790481 0.003927272 0.003200829 0.000957153 -0.006289563 0.006862046 0.010640930 -0.014840535 -0.001504125 0.008113421 -0.004353626 -0.007386908 0.002241758 0.010282877 0.003299625 -0.003017318 0.008832776 0.012344813 0.008745704 -0.026215069 0.021468388 0.043649885 0.005969365 -0.000100727 -0.003248431 -0.003784193 -0.006355919 0.008325796 -0.002031235 0.002577423 -0.002291040 -0.003528634 0.004692974 0.000766822 0.002289288 -0.001532797 0.002713675 -0.000135656 0.002735549 -0.003267218 0.002297999 0.001524183 -0.002857606 -0.000489935 0.001301930 0.003189818 0.001091722 0.001556250 0.000299977 -0.001799657 -0.000255624 -0.000549418 0.000198979 -0.001664859 -0.000494958 0.000867272 0.001082549 0.000317538 0.000742624 -0.002345585 -0.000340316 -0.000881212 0.001148575 -0.000869289 0.000859611 -0.006310481 0.000748451 0.001838686 -0.001367453 -0.001777062 -0.000300012 -0.000972186 -0.001167143 -0.000222414 0.000225025 0.000837367 -0.001312103 -0.000266941 0.001313340 -0.000005207 0.000283906 -0.000692564 -0.003058931 0.002359054 -0.000193578 0.001030638 -0.000731126 0.000378759 -0.003005252 -0.004468498 -0.009961580 -0.000527166 -0.003373524 -0.002600425 -0.000026721 0.000495586 0.002416081 -0.000036908 -0.002159766 -0.002679295 0.001724196 0.003151870 -0.001310851 0.002373095 0.004126605 -0.003175351 0.001350660 -0.000162192 0.000115618 0.000136212 -0.000909261 0.000352380 -0.004338618 -0.004308268 0.001802872 0.005428331 0.000418121 0.004585488 -0.002600769 0.006092426 -0.000996983 0.064605404 0.009289286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1134.66916156254 -1134.66913175534 0.000029807203 -1134.66913179067 -0.000000035332 -1134.66936828433 -0.000236493662 -1134.66937877579 -0.000010491458 -1134.66937633246 0.000002443328 -1134.66937894037 -0.000002607906 -1134.66937905153 -0.000000111162 -1134.66937905251 -0.000000000975 -1134.66937905266 -0.000000000156 -1134.66937905265 0.000000000008 -1134.66937905 11 1.128947916313e+03 -7.230686203858e+03 2.672460618646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 939524096 MDV= 939316331 LenX= 939316331 LenY= 939214766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.918829 -9.915272 -9.913679 -9.911595 -9.901149 -9.898404 -9.896940 -9.896718 -9.895537 -9.895036 -9.891243 -9.881776 -1.004751 -0.975832 -0.933567 -0.851134 -0.797437 -0.774912 -0.728647 -0.717411 -0.711790 -0.694788 -0.683720 -0.673315 -0.654913 -0.651437 -0.619758 -0.599601 -0.592003 -0.571890 -0.559094 -0.543864 -0.523550 -0.523209 -0.517706 -0.506437 -0.498980 -0.464305 -0.461531 -0.449574 -0.443310 -0.433351 -0.423734 -0.414161 -0.406053 -0.403506 -0.402342 -0.394968 -0.391292 -0.386507 -0.383895 -0.377885 -0.370626 -0.369297 -0.361611 -0.357397 -0.349960 -0.346285 -0.343752 -0.342600 -0.339134 -0.325220 -0.320779 -0.319749 -0.314049 -0.307935 -0.302657 -0.301063 -0.300722 -0.294751 -0.289527 -0.286027 -0.281664 -0.280081 -0.279950 -0.277694 -0.274291 -0.237810 -0.219009 -0.216315 -0.189303 -0.171249 -0.085212 -0.040231 -0.026620 0.031204 0.039540 0.061873 0.069095 0.077613 0.081016 0.089426 0.091315 0.093574 0.096950 0.103575 0.105274 0.107895 0.111336 0.114240 0.115141 0.118828 0.123110 0.132968 0.135129 0.138414 0.142971 0.145873 0.151174 0.152440 0.153062 0.157914 0.161830 0.165912 0.173410 0.176798 0.178182 0.181647 0.183956 0.186924 0.190668 0.199332 0.199661 0.203505 0.206711 0.208450 0.212599 0.214189 0.218091 0.223047 0.225034 0.226960 0.234000 0.240135 0.245347 0.249003 0.249688 0.254817 0.258290 0.265025 0.269777 0.272180 0.274080 0.275737 0.280089 0.281817 0.284242 0.290496 0.291763 0.299877 0.301110 0.305930 0.308958 0.315937 0.322451 0.326692 0.329024 0.338769 0.343137 0.347647 0.354893 0.359413 0.360572 0.366134 0.372135 0.376747 0.381190 0.387314 0.391776 0.394903 0.397327 0.398699 0.400946 0.410479 0.414679 0.416183 0.420267 0.425915 0.428404 0.434791 0.439738 0.451098 0.457140 0.462536 0.471054 0.483496 0.490766 0.494735 0.495344 0.508404 0.516629 0.525651 0.528911 0.532276 0.539776 0.549721 0.555543 0.580521 0.586718 0.593572 0.599143 0.616273 0.623969 0.628241 0.636100 0.651504 0.680478 0.702444 0.725255 0.735539 0.764906 0.770719 0.782415 0.812065 0.829015 0.835955 0.854578 0.860740 0.862815 0.879352 0.883661 0.894507 0.897417 0.912114 0.920749 0.921814 0.939765 0.951467 0.961732 0.967724 0.971952 0.975196 0.985860 0.995455 1.000905 1.008801 1.012800 1.040532 1.053096 1.056679 1.067713 1.077383 1.080356 1.091873 1.096274 1.106865 1.112671 1.117420 1.120383 1.125675 1.129280 1.133183 1.152133 1.158440 1.173706 1.183512 1.187852 1.191242 1.213453 1.216919 1.241649 1.249897 1.256062 1.283957 1.289921 1.307684 1.314389 1.374924 1.387983 1.430261 1.439970 1.471157 1.491732 1.508074 1.513519 1.683850 1.754381 1.865474 22.296161 22.466963 22.474997 22.522141 22.532334 22.544756 22.564291 22.586628 22.592602 22.603101 22.610821 22.634767 22.649821 22.655846 22.672111 22.673771 22.673889 22.678096 22.717324 22.753158 22.787989 22.827623 31.529050 41.522314 41.572223 41.583223 29.114639 29.115842 29.116833 22.049592 15.955839 15.953696 15.955317 15.958009 15.953855 15.957724 15.951712 15.953213 15.958119 15.958220 15.953703 15.953168 15.952033 15.956449 15.957994 15.956812 15.958077 15.956786 15.958475 15.958344 15.958812 15.957720 2.505215 2.527947 2.723689 1.669729 1.572547 1.488649 1.515077 1.483479 1.493730 1.537404 1.569007 1.603358 1.470480 1.642960 1.604051 1.534164 1.561937 1.594309 1.627666 1.471283 1.382441 1.348635 1.440749 1.469293 1.437972 1.428357 1.342203 1.348526 1.239888 1.044772 1.081019 1.192060 1.233745 1.160274 1.258317 1.266464 1.097842 1.205782 1.302986 1.400710 1.322679 1.175055 1.617350 1.411303 1.655526 1.313785 1.276565 1.323983 1.315442 1.292847 1.470775 1.459675 1.634806 1.383582 1.314743 1.299773 1.413815 1.299566 1.202814 1.541078 1.327298 1.521293 1.325173 1.451177 1.707682 1.609080 2.435849 1.557032 1.733181 1.771333 1.806058 1.609715 1.790823 1.824027 1.914113 1.605898 1.980400 1.184224 1.227974 1.197255 1.235670 1.106833 1.456472 1.087445 1.255991 1.460662 1.199473 1.438933 1.357804 1.178078 1.274690 1.305044 1.434144 1.273896 1.236846 1.395183 1.351626 1.263076 1.300958 1.154288 1.185370 1.588744 1.499874 1.144189 1.200654 1.262196 1.392664 1.345431 1.576075 1.329487 1.289511 1.656598 1.482921 1.600318 1.674509 1.257868 1.359956 1.621922 1.635832 1.449480 1.486319 1.602885 1.565897 1.444552 1.442760 1.356087 1.346442 1.353380 1.301799 1.357426 1.462810 1.229300 1.433263 1.374887 1.437463 1.513596 1.391699 1.495887 1.548618 1.753965 1.463982 1.514739 1.640798 1.610234 1.549418 1.534528 1.767361 1.642783 1.709412 2.025403 2.145861 1.929846 1.703157 1.794110 2.023774 1.689107 2.171867 1.958351 1.919795 2.262152 2.037624 2.182152 2.517176 2.254751 1.834304 2.037027 1.723859 2.115038 2.559529 1.940567 2.285709 1.991965 2.039324 2.031652 2.187818 2.297128 2.308276 1.963918 2.293444 1.980811 2.082786 2.787906 2.189869 1.855651 1.856171 1.957260 1.954588 1.737909 2.571300 2.564797 2.294467 2.743539 1.924770 2.504194 2.152545 2.380113 2.163624 2.322004 2.598613 2.617591 2.216638 2.433747 2.294631 2.427410 2.740194 2.807287 2.642318 2.748276 2.833392 2.907516 2.903983 2.662717 2.901612 2.777225 2.903683 2.767347 2.786802 2.850067 2.962890 2.968573 3.082500 2.876644 2.867365 2.833705 2.828229 2.833231 2.551428 2.918169 2.735122 2.722671 2.748709 2.643399 2.619804 2.839557 2.742722 2.691538 2.655958 2.605378 2.736783 2.619595 2.669484 2.798835 2.814874 2.807085 2.858599 2.808691 3.003864 2.914493 3.025952 2.965531 2.829560 2.846780 2.949314 2.978743 2.872632 2.869728 2.947938 2.917604 2.801219 3.030339 3.221045 3.823425 2.911779 5.184204 5.386413 5.395973 57.409870 57.410911 57.411733 57.409791 57.413431 57.410071 57.407881 57.409815 57.410947 57.383394 57.409793 57.390032 57.395491 57.398332 57.388562 57.373328 57.380600 57.382569 57.395789 57.401652 57.400368 57.387957 80.072286 105.846216 105.840480 105.840858 1.128947916313D+03 PT12088.800S 2018-04-15T02:34:26.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13225 0.85940 0.93955 0.89691 1.04741 1.18984 1.22417 0.20274 0.35405 0.39721 1.13235 0.85924 0.95203 0.89789 1.11184 1.21586 1.11682 0.26934 0.41155 0.27783 1.13243 0.85921 0.97365 0.83149 1.25723 1.09211 1.06626 0.40398 0.31464 0.24186 1.15954 0.83073 0.84398 0.75900 0.91331 0.99499 1.06181 0.07813 0.18607 0.26798 1.17437 0.81417 0.73602 0.61993 0.84531 0.92089 0.85473 0.13540 0.20976 0.11086 1.17437 0.81414 0.73546 0.63253 0.90902 0.89780 0.81547 0.18334 0.17399 0.08380 1.17429 0.81427 0.72807 0.59846 0.88689 0.90865 0.87166 0.15471 0.20787 0.10808 1.17429 0.81426 0.72757 0.60146 0.88586 0.89595 0.88600 0.15657 0.17923 0.13087 1.17438 0.81364 0.75533 0.41414 0.89375 0.82468 0.87193 -0.07726 0.06845 0.01277 1.17435 0.81417 0.73454 0.63437 0.89157 0.85935 0.87990 0.14990 0.11515 0.10608 1.17421 0.81416 0.72059 0.64622 0.89408 0.89796 0.90246 0.12112 0.17037 0.17518 1.17426 0.81424 0.72032 0.63452 0.87625 0.88921 0.90201 0.12069 0.13712 0.16143 1.17427 0.81426 0.72165 0.62784 0.89249 0.88353 0.89184 0.16044 0.11832 0.13901 1.17422 0.81419 0.72059 0.65513 0.86231 0.92702 0.90093 0.10559 0.21212 0.14337 1.17424 0.81381 0.74189 0.46486 0.89684 0.85131 0.88958 0.03141 0.11111 0.01114 1.17418 0.81377 0.74172 0.44827 0.90238 0.86980 0.89425 -0.04956 0.00568 -0.03107 1.17446 0.81400 0.75367 0.62867 0.84907 0.83143 0.89798 0.12923 0.12178 0.15052 1.17435 0.81366 0.76982 0.34912 0.92427 0.85181 0.79112 0.01124 0.09964 0.05091 1.17430 0.81379 0.74812 0.42620 0.90576 0.84158 0.86906 -0.11142 0.00715 -0.03027 1.17430 0.81384 0.74512 0.58975 0.91534 0.85195 0.87502 0.14488 0.25553 0.21297 1.17439 0.81377 0.77402 0.33334 0.78551 0.87388 0.89797 -0.00885 0.03386 0.07792 1.17451 0.81371 0.79890 0.22339 0.78835 0.85490 0.85167 0.18463 0.16175 0.11536 1.17418 0.81397 0.73861 0.53740 0.90334 0.88723 0.89567 0.18843 0.23725 0.19275 1.17422 0.81414 0.71964 0.69163 0.92513 0.88527 0.87976 0.19767 0.11233 0.14879 1.17430 0.81425 0.72780 0.59641 0.90747 0.86162 0.88699 0.16815 0.09563 0.12982 1.17422 0.81435 0.72664 0.67384 0.91546 0.91532 0.88963 0.22037 0.21562 0.16075 0.51672 0.26508 0.51559 0.25986 0.51541 0.25251 0.51726 0.26688 0.51713 0.25364 0.51612 0.25425 0.51576 0.25268 0.51627 0.24951 0.51210 0.26033 0.50819 0.25718 0.51261 0.26629 0.51600 0.24915 0.51333 0.27657 0.51515 0.27184 0.51356 0.27665 0.51509 0.26870 0.50816 0.24415 0.50970 0.25721 0.51252 0.24277 0.51741 0.25857 0.51940 0.22806 0.51324 0.21391 0.51318 0.28485 0.50734 0.25449 0.51596 0.27762 0.51362 0.27090 0.51457 0.26601 0.51511 0.27192 0.51522 0.26248 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.243522 -0.244754 -0.172863 -0.095548 -0.421453 -0.419912 -0.452952 -0.452055 0.248186 -0.359389 -0.516357 -0.430043 -0.423659 -0.515457 0.013810 0.230588 -0.350816 0.164069 0.355720 -0.578708 0.244171 0.032828 -0.568822 -0.548581 -0.362452 -0.706204 0.218198 0.224544 0.232071 0.215855 0.229221 0.229629 0.231564 0.234220 0.227572 0.234627 0.221099 0.234847 0.210099 0.213011 0.209792 0.216212 0.247686 0.233092 0.244704 0.224020 0.252536 0.272853 0.201969 0.238169 0.206423 0.215480 0.219414 0.212960 0.222308 0.00000 -9.97800 -9.97669 -9.95589 -9.93786 -9.92940 -9.92395 -9.92265 -9.92045 -9.92036 -9.91883 -9.91527 -9.91368 -9.91160 -9.90115 -9.89840 -9.89694 -9.89672 -9.89554 -9.89504 -9.89124 -9.88178 -1.00475 -0.97583 -0.93357 -0.85113 -0.79744 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0.24014 0.24535 0.24900 0.24969 0.25482 0.25829 0.26502 0.26978 0.27218 0.27408 0.27574 0.28009 0.28182 0.28424 0.29050 0.29176 0.29988 0.30111 0.30593 0.30896 0.31594 0.32245 0.32669 0.32902 0.33877 0.34314 0.34765 0.35489 0.35941 0.36057 0.36613 0.37214 0.37675 0.38119 0.38731 0.39178 0.39490 0.39733 0.39870 0.40095 0.41048 0.41468 0.41618 0.42027 0.42591 0.42840 0.43479 0.43974 0.45110 0.45714 0.46254 0.47105 0.48350 0.49077 0.49474 0.49534 0.50840 0.51663 0.52565 0.52891 0.53228 0.53978 0.54972 0.55554 0.58052 0.58672 0.59357 0.59914 0.61627 0.62397 0.62824 0.63610 0.65150 0.68048 0.70244 0.72525 0.73554 0.76491 0.77072 0.78242 0.81206 0.82901 0.83596 0.85458 0.86074 0.86281 0.87935 0.88366 0.89451 0.89742 0.91211 0.92075 0.92181 0.93976 0.95147 0.96173 0.96772 0.97195 0.97520 0.98586 0.99545 1.00090 1.00880 1.01280 1.04053 1.05310 1.05668 1.06771 1.07738 1.08036 1.09187 1.09627 1.10686 1.11267 1.11742 1.12038 1.12568 1.12928 1.13318 1.15213 1.15844 1.17371 1.18351 1.18785 1.19124 1.21345 1.21692 1.24165 1.24990 1.25606 1.28396 1.28992 1.30768 1.31439 1.37492 1.38798 1.43026 1.43997 1.47116 1.49173 1.50807 1.51352 1.68385 1.75438 1.86547 22.29616 22.46696 22.47500 22.52214 22.53233 22.54476 22.56429 22.58663 22.59260 22.60310 22.61082 22.63477 22.64982 22.65585 22.67211 22.67377 22.67389 22.67810 22.71732 22.75316 22.78799 22.82762 31.52905 41.52231 41.57222 41.58322 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 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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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13231 0.85937 0.94096 0.91339 1.03383 1.18135 1.21880 0.21983 0.35751 0.40167 1.13238 0.85925 0.95131 0.90503 1.10375 1.21435 1.10698 0.27594 0.41712 0.28684 1.13253 0.85914 0.97672 0.85635 1.24283 1.09045 1.04198 0.41149 0.34251 0.25844 1.15946 0.83084 0.83754 0.73896 0.91368 1.00153 1.07714 0.05581 0.18481 0.27427 1.17438 0.81417 0.73595 0.62770 0.83750 0.92393 0.85598 0.11022 0.21745 0.14678 1.17438 0.81415 0.73492 0.63745 0.91166 0.89459 0.80976 0.19018 0.17980 0.07990 1.17433 0.81427 0.72737 0.60905 0.88143 0.89803 0.86926 0.16881 0.17887 0.12063 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.259019 -0.252951 -0.212434 -0.074042 -0.444048 -0.426780 -0.442060 -0.439609 0.227126 -0.349120 -0.511858 -0.423765 -0.417481 -0.505392 0.022203 0.251662 -0.341616 0.166155 0.386027 -0.603678 0.233780 0.045454 -0.543651 -0.534435 -0.365162 -0.692023 0.232067 0.217496 0.238404 0.207309 0.224997 0.219474 0.224179 0.233384 0.229831 0.231417 0.221092 0.226571 0.208233 0.211719 0.206441 0.214914 0.252444 0.232998 0.250516 0.213550 0.251282 0.265931 0.199800 0.221054 0.203275 0.225686 0.214560 0.208284 0.219807 0.00000 -6.29696728e-01 1.20802348e+00 1.02538051e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6005 3.0705 2.6063 4.3338 -136.8988 -154.6120 -166.2912 12.6789 17.2877 -2.5155 15.7019 -2.0113 -13.6905 12.6789 17.2877 -2.5155 123.7347 -93.4885 163.5749 38.7392 6.3804 17.9214 -10.9725 -8.7280 46.1136 -33.7415 -11144.9081 -2538.1725 -4044.2659 -966.5569 276.0663 -1065.9111 -975.7077 251.0197 -1059.0263 -2374.0218 -2593.7205 -1073.7887 -314.0987 95.0244 -217.2310 0 -1134.6693791 7.868E-9 1.031E-5 11.6739636,-1.4953867,-10.1785768,9.4264495,12.8529502,-1.8701969 C01 [X(C22H29N1O3)] -0.6296967 1.2080235 1.0253805 @ 0.000003366 0.000012027 -0.000019541 0.000030342 -0.000000612 -0.000019796 0.000017753 0.000001217 -0.000014244 -0.000009548 0.000019303 -0.000009333 -0.000025440 0.000004360 -0.000013258 0.000010842 -0.000014707 -0.000040635 0.000017175 0.000009951 0.000006557 0.000004193 0.000000441 0.000023837 -0.000010735 0.000001515 0.000002893 0.000008938 0.000028543 0.000000839 0.000001399 0.000006378 0.000010234 0.000003617 0.000009463 0.000000351 0.000004509 0.000003275 0.000011594 0.000003856 0.000000637 -0.000000510 0.000015682 0.000010641 0.000000202 0.000001648 0.000006568 0.000002864 0.000005202 -0.000021942 -0.000013405 -0.000002737 0.000000349 0.000010259 0.000015517 -0.000003155 0.000003059 0.000000756 -0.000011851 0.000000702 -0.000024311 0.000000858 -0.000005910 -0.000048871 0.000009636 0.000035360 0.000001488 0.000001130 0.000007988 -0.000014424 -0.000000715 0.000002935 0.000006389 -0.000009784 0.000006791 -0.000005686 -0.000009292 0.000006681 0.000002047 -0.000000411 -0.000003500 0.000005451 -0.000005330 -0.000010752 0.000003111 0.000000702 -0.000016305 0.000008155 0.000001754 -0.000009291 -0.000003421 0.000003446 -0.000005418 0.000005927 -0.000003961 0.000000874 0.000003026 -0.000001130 -0.000009180 0.000007404 -0.000002700 -0.000003403 -0.000001595 0.000000287 0.000004359 -0.000002606 -0.000002851 0.000005239 -0.000003711 -0.000009140 0.000001723 0.000003599 -0.000010324 -0.000000706 -0.000002693 0.000002062 0.000009877 -0.000004211 0.000000339 0.000010146 -0.000003584 0.000005934 0.000002956 -0.000003568 0.000006943 0.000004763 -0.000000002 0.000007289 0.000001658 -0.000000148 0.000012390 0.000006169 0.000004390 -0.000013033 -0.000002234 0.000004047 -0.000004414 0.000002659 -0.000003464 -0.000000848 0.000002548 0.000000146 0.000000245 -0.000008356 -0.000005304 -0.000003145 0.000001088 -0.000003141 -0.000009617 -0.000001153 -0.000005326 -0.000001497 0.000003159 -0.000001466 -0.000001931 0.000005593 -0.000002054 -0.000007183 0.000000589 -0.000007888 -0.000010597 0.000004964 -0.000004039 -0.000007514 0.000005421 326.24029999999976 AuxInfo=1/0/N:26,25,12,13,7,8,24,11,14,5,6,10,17,20,23,19,9,15,16,21,18,22,4,3,1,2/E:(5,6)(10,11)/CRV:14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:55OOO1NCCCCC3CCCCCC3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;;s4;s9;s11;s12;s13;s9s14;s9;s1s10;s2s16;;s16s19;s1s19;s2s3s15;s18s21;s19;s24;s25;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s10;s10;s12;s12;s13;s13;s14;s14;s17;s17;s20;s23;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000287840 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H29NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24029999999976 0 1 AuxInfo=1/0/N:26,25,12,13,7,8,24,11,14,5,6,10,17,20,23,19,9,15,16,21,18,22,4,3,1,2/E:(5,6)(10,11)/CRV:14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:55OOO1NCCCCC3CCCCCC3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;;s4;s9;s11;s12;s13;s9s14;s9;s1s10;s2s16;;s16s19;s1s19;s2s3s15;s18s21;s19;s24;s25;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s10;s10;s12;s12;s13;s13;s14;s14;s17;s17;s20;s23;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29153.inp" -scrdir="/scratch/" chk=000287840-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 000287840 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000397 0.000070 0.108104 0.023331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.147515e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2294.6083180759 318 740 318 96 96 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 55 55 55 1.00e+00 60 F C22H29NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:26,25,12,13,7,8,24,11,14,5,6,10,17,20,23,19,9,15,16,21,18,22,4,3,1,2/E:(5,6)(10,11)/CRV:14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:55OOO1NCCCCC3CCCCCC3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;;s4;s9;s11;s12;s13;s9s14;s9;s1s10;s2s16;;s16s19;s1s19;s2s3s15;s18s21;s19;s24;s25;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s10;s10;s12;s12;s13;s13;s14;s14;s17;s17;s20;s23;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2521309 0.1078922 0.0798823 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= 23005 NPrTT= 116073 LenC2= 18615 LenP2D= 55820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.68D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 301 301 302 302 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1134.16466899187 -1134.31604639375 -0.151377401883 -1134.34517777225 -0.029131378501 -1133.74845491575 0.596722856500 -1134.62519043115 -0.876735515394 -1134.65493407390 -0.029743642755 -1134.66797765770 -0.013043583794 -1134.66883003565 -0.000852377952 -1134.66891329546 -0.000083259814 -1134.66892484253 -0.000011547063 -1134.66930953621 -0.000384693690 -1134.66932323325 -0.000013697039 -1134.66932213457 0.000001098679 -1134.66932344972 -0.000001315146 -1134.66932347040 -0.000000020677 -1134.66932347102 -0.000000000626 -1134.66932347121 -0.000000000189 -1134.66932347123 -0.000000000015 -1134.66932347127 -0.000000000038 -1134.66932347 19 1.128948233078e+03 -7.230686767381e+03 2.672460892755e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326380 IEndB= 326380 NGot= 939524096 MDV= 939315799 LenX= 939315799 LenY= 939214234 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523224 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= 670000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 6.35D+02 1.65D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 2.84D+02 2.96D+00. 165 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 9.45D-01 1.15D-01. 165 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 4.65D-04 1.17D-03. 84 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 5.02D-08 1.25D-05. 7 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 3.65D-12 2.18D-07. 2 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 2.57D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 753 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.103 38.355 301.901 -14.540 0.075 166.529 556.209 107.646 617.813 -46.317 -8.075 280.977 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9560.200S 2018-04-15T03:14:28.000+02:00 -18.81249 -18.80046 -18.74386 -13.99479 -10.01707 -9.97799 -9.97669 -9.95589 -9.93785 -9.92940 -9.92396 -9.92265 -9.92045 -9.92037 -9.91882 -9.91527 -9.91367 -9.91158 -9.90114 -9.89840 -9.89693 -9.89671 -9.89555 -9.89505 -9.89124 -9.88178 -1.00475 -0.97584 -0.93357 -0.85113 -0.79743 -0.77491 -0.72864 -0.71741 -0.71179 -0.69478 -0.68372 -0.67332 -0.65492 -0.65144 -0.61976 -0.59960 -0.59200 -0.57189 -0.55909 -0.54386 -0.52355 -0.52322 -0.51771 -0.50643 -0.49898 -0.46430 -0.46153 -0.44957 -0.44331 -0.43335 -0.42372 -0.41417 -0.40605 -0.40350 -0.40234 -0.39497 -0.39129 -0.38651 -0.38390 -0.37789 -0.37063 -0.36929 -0.36161 -0.35740 -0.34996 -0.34628 -0.34375 -0.34260 -0.33913 -0.32522 -0.32078 -0.31975 -0.31405 -0.30794 -0.30266 -0.30107 -0.30072 -0.29475 -0.28952 -0.28603 -0.28166 -0.28008 -0.27995 -0.27769 -0.27429 -0.23780 -0.21901 -0.21631 -0.18930 -0.17124 -0.08521 -0.04023 -0.02662 0.03121 0.03954 0.06188 0.06910 0.07762 0.08103 0.08942 0.09132 0.09357 0.09695 0.10358 0.10528 0.10789 0.11134 0.11424 0.11515 0.11884 0.12311 0.13297 0.13514 0.13842 0.14297 0.14587 0.15119 0.15245 0.15306 0.15791 0.16182 0.16591 0.17341 0.17680 0.17818 0.18165 0.18396 0.18693 0.19068 0.19935 0.19966 0.20350 0.20672 0.20846 0.21260 0.21420 0.21810 0.22305 0.22503 0.22695 0.23400 0.24015 0.24534 0.24902 0.24975 0.25486 0.25829 0.26504 0.26978 0.27219 0.27409 0.27573 0.28010 0.28184 0.28426 0.29050 0.29176 0.29990 0.30111 0.30596 0.30898 0.31596 0.32250 0.32673 0.32906 0.33878 0.34312 0.34767 0.35490 0.35942 0.36058 0.36616 0.37214 0.37676 0.38122 0.38734 0.39178 0.39491 0.39732 0.39869 0.40096 0.41047 0.41470 0.41619 0.42025 0.42594 0.42841 0.43480 0.43973 0.45111 0.45716 0.46255 0.47105 0.48350 0.49077 0.49473 0.49535 0.50837 0.51662 0.52567 0.52892 0.53228 0.53979 0.54973 0.55555 0.58051 0.58673 0.59354 0.59915 0.61627 0.62397 0.62824 0.63612 0.65151 0.68051 0.70246 0.72528 0.73557 0.76491 0.77072 0.78245 0.81208 0.82900 0.83593 0.85455 0.86074 0.86283 0.87936 0.88366 0.89451 0.89742 0.91211 0.92076 0.92181 0.93976 0.95151 0.96175 0.96772 0.97195 0.97521 0.98588 0.99546 1.00091 1.00881 1.01281 1.04053 1.05310 1.05669 1.06772 1.07739 1.08038 1.09188 1.09629 1.10692 1.11268 1.11743 1.12039 1.12566 1.12927 1.13318 1.15213 1.15845 1.17371 1.18351 1.18787 1.19124 1.21346 1.21693 1.24167 1.24990 1.25606 1.28394 1.28989 1.30769 1.31441 1.37495 1.38797 1.43026 1.43998 1.47115 1.49174 1.50808 1.51352 1.68383 1.75439 1.86545 22.29617 22.46696 22.47500 22.52214 22.53234 22.54476 22.56429 22.58663 22.59260 22.60310 22.61083 22.63477 22.64982 22.65585 22.67212 22.67376 22.67389 22.67810 22.71733 22.75316 22.78800 22.82763 31.52906 41.52232 41.57222 41.58322 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.259035 -0.253058 -0.212437 -0.074070 -0.444059 -0.426691 -0.442292 -0.439573 0.227174 -0.349007 -0.511791 -0.423697 -0.417351 -0.505347 0.021944 0.251510 -0.341582 0.166328 0.386206 -0.603881 0.233853 0.045604 -0.543531 -0.534205 -0.365307 -0.692074 0.232032 0.217532 0.238395 0.207269 0.225068 0.219534 0.224190 0.233379 0.229800 0.231365 0.221100 0.226494 0.208182 0.211691 0.206374 0.214897 0.252439 0.232981 0.250491 0.213541 0.251296 0.265875 0.199732 0.221004 0.203286 0.225711 0.214579 0.208309 0.219825 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 O O O N C C C C C C C C C C C C C C C C C C C C C C -0.259035 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