Gaussian 09 GINC-KIMIK2031 CBGUSER 000183549 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2115999999998 0 1 AuxInfo=1/0/N:17,14,16,18,11,10,19,12,9,23,20,22,15,8,21,13,5,24,6,7,2,1,4,3/CRV:4.3,10.3,15.3,16.3,18.3,23.1/rA:54OOOO1CCCCCCCCC3CCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s7;s6;s1s7;s11;s8;s13s16;s12;s2s13;s19;s3s21;s21;s3s4s23;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s19;s19;s20;s20;s1;s2;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7212.inp" -scrdir="/scratch/" chk=000183549.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 000183549 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 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 21 21 22 22 23 23 15 50 20 51 22 24 24 6 7 11 25 8 12 14 9 13 15 10 17 26 10 27 28 29 30 16 31 32 19 33 34 18 20 35 36 37 38 39 18 40 41 42 43 44 45 21 46 47 48 49 22 23 52 53 24 54 1.4341 0.978 1.4378 0.9881 1.4593 1.4187 1.1969 1.5613 1.5619 1.5403 1.1264 1.5631 1.5606 1.5371 1.5448 1.5275 1.5532 1.5382 1.5327 1.1203 1.5287 1.1131 1.1108 1.1076 1.1081 1.536 1.1069 1.1079 1.5339 1.1097 1.1086 1.341 1.5086 1.0942 1.0957 1.101 1.1116 1.1031 1.4974 1.1102 1.1121 1.0959 1.0958 1.096 1.0928 1.4819 1.1159 1.117 1.1085 1.1078 1.521 1.345 1.1027 1.1027 1.4828 1.0767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 20 22 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 13 6 6 6 10 10 17 7 7 7 10 10 27 8 8 8 9 9 29 5 5 5 16 16 31 6 6 6 19 19 33 7 7 18 6 6 6 35 35 36 1 1 1 7 7 38 11 11 11 18 18 40 8 8 8 42 42 43 13 13 16 12 12 12 21 21 46 2 2 2 13 13 48 19 19 22 3 3 3 21 21 52 21 21 24 3 3 4 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 50 51 24 7 11 25 11 25 25 8 12 14 12 14 14 9 13 15 13 15 15 10 17 26 17 26 26 10 27 28 27 28 28 9 29 30 29 30 30 16 31 32 31 32 32 19 33 34 33 34 34 18 20 20 35 36 37 36 37 37 7 38 39 38 39 39 18 40 41 40 41 41 42 43 44 43 44 44 16 45 45 21 46 47 46 47 47 13 48 49 48 49 49 22 23 23 21 52 53 52 53 53 24 54 54 4 23 23 110.3255 109.7731 108.8592 116.1762 113.0299 105.4798 109.3611 105.0739 106.9241 108.2755 108.9176 112.3666 109.4615 111.1912 106.5761 109.8468 106.986 112.1684 111.3926 109.0128 107.4222 111.3044 113.0489 107.3792 109.7261 107.5765 107.561 112.8506 108.7984 109.7562 108.6342 110.2232 106.3521 112.0568 109.7056 110.2709 109.3812 109.9881 105.2091 110.9041 110.3803 110.3234 109.9625 109.6285 105.5049 114.5507 108.7881 108.8796 109.3131 109.2785 105.6541 121.8114 118.4357 119.7528 112.1151 111.7076 111.332 107.1828 107.494 106.7196 111.6716 102.5695 109.4101 111.2958 111.8162 109.6859 113.9938 109.662 109.6615 109.5815 108.2798 105.2914 112.0131 111.8016 111.0741 107.3749 107.0384 107.2711 124.741 121.1179 114.1179 113.5718 109.4757 109.3659 109.2805 109.7969 104.9963 111.0253 108.569 102.3341 112.3073 113.0703 109.0069 119.8914 131.1819 108.9261 104.996 106.0804 106.1036 114.0756 114.0639 110.6931 109.8052 129.7692 120.4254 118.3384 107.4135 134.2481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D163 D164 D165 D166 D167 D168 D169 D170 50 50 50 51 51 51 24 24 24 22 22 7 7 7 11 11 11 25 25 25 6 6 6 11 11 11 25 25 25 6 6 6 7 7 7 25 25 25 5 5 5 12 12 12 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 12 12 12 5 5 5 13 13 13 15 15 15 5 5 9 9 15 15 5 5 5 9 9 9 13 13 13 6 6 6 17 17 17 26 26 26 6 6 6 10 10 10 26 26 26 7 7 7 27 27 27 28 28 28 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 20 20 7 7 7 18 18 18 11 11 40 40 41 41 12 12 46 46 47 47 19 19 19 23 23 23 19 19 22 22 21 21 54 54 1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 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 13 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 23 23 23 23 15 15 15 20 20 20 22 22 22 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 7 38 39 13 48 49 21 52 53 4 23 8 12 14 8 12 14 8 12 14 9 13 15 9 13 15 9 13 15 16 31 32 16 31 32 16 31 32 10 17 26 10 17 26 10 17 26 19 33 34 19 33 34 19 33 34 35 36 37 35 36 37 35 36 37 10 27 28 10 27 28 10 27 28 18 20 18 20 18 20 1 38 39 1 38 39 1 38 39 9 29 30 9 29 30 9 29 30 42 43 44 42 43 44 42 43 44 8 29 30 8 29 30 8 29 30 18 40 41 18 40 41 18 40 41 21 46 47 21 46 47 21 46 47 16 45 16 45 2 48 49 2 48 49 13 45 13 45 13 45 22 23 22 23 22 23 3 52 53 3 52 53 24 54 24 54 3 4 3 4 73.1482 -167.5766 -51.1854 -52.3254 71.5995 -173.241 -0.0132 -121.127 121.0985 179.9482 -0.0119 -52.4012 -171.3539 70.7975 179.984 61.0314 -56.8172 63.5 -55.4526 -173.3012 50.2352 171.2818 -71.1685 179.6384 -59.315 58.2347 -65.8932 55.1533 172.7031 -167.3868 70.4887 -45.7237 61.5081 -60.6164 -176.8288 -51.7612 -173.8857 69.9018 54.7715 178.802 -62.7246 173.3795 -62.5899 55.8834 -69.1354 54.8952 173.3685 59.7633 -62.8839 -177.5647 -58.4453 178.9074 64.2267 -178.7893 58.5634 -56.1173 55.0936 175.4247 -65.3733 176.6424 -63.0266 56.1755 -64.1332 56.1979 175.3999 -50.3058 -170.9508 73.0563 -168.663 70.692 -45.3009 72.9706 -47.6744 -163.6673 31.0353 -148.8209 151.0966 -28.7597 -89.5864 90.5574 179.2451 65.2766 -57.7808 57.364 -56.6046 -179.662 -63.4655 -177.434 59.5086 -58.7579 179.5435 64.1177 175.35 53.6513 -61.7745 58.6185 -63.0802 -178.506 -67.3082 53.2649 173.055 57.583 178.1561 -62.0538 174.3243 -65.1027 54.6874 56.452 178.3364 -66.5834 177.1907 -60.9249 54.1553 -66.6508 55.2336 170.3137 -31.6928 -154.9636 89.882 90.6749 -32.5958 -147.7502 -153.7622 82.967 -32.1874 -175.6008 61.9596 -52.5737 -53.238 -175.6776 69.7891 61.9432 -60.4964 -175.0296 -2.6859 179.1732 177.1685 -0.9724 87.3625 -34.4039 -158.2784 -92.4968 145.7368 21.8623 2.3063 -179.4375 125.6207 -56.123 -120.03 58.2263 174.6128 -5.7036 -62.8398 116.8438 51.8226 -128.4938 179.7845 -64.5089 64.0559 0.0363 115.7428 -115.6924 -179.7545 0.1375 -0.0445 179.8475 0.0363 -179.9148 -179.8674 0.1815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 18359 LenP2D= 57500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.57D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00137 0.00185 0.00256 0.00303 0.00330 0.00405 0.00532 0.00576 0.00752 0.00766 0.00837 0.01044 0.01139 0.01190 0.01230 0.01410 0.01549 0.01814 0.01986 0.02045 0.02270 0.03035 0.03098 0.03245 0.03663 0.03701 0.03962 0.04359 0.04484 0.04595 0.04641 0.04777 0.04832 0.04901 0.04938 0.05012 0.05216 0.05237 0.05268 0.05315 0.05484 0.05514 0.05585 0.05635 0.05669 0.05898 0.05930 0.06192 0.06427 0.06643 0.06864 0.07202 0.07396 0.07909 0.08017 0.08183 0.08321 0.08480 0.08896 0.09161 0.09603 0.09818 0.10179 0.11263 0.11267 0.11735 0.11964 0.12087 0.12639 0.12786 0.13071 0.13847 0.14103 0.14209 0.15091 0.15294 0.15906 0.15963 0.15988 0.15997 0.16011 0.16023 0.16043 0.16057 0.16265 0.17025 0.18158 0.18408 0.20730 0.21622 0.21923 0.22561 0.23228 0.23511 0.23715 0.24364 0.24764 0.24978 0.25730 0.26032 0.26604 0.26855 0.27404 0.27656 0.28361 0.28570 0.28682 0.29036 0.29296 0.29575 0.30114 0.30452 0.30857 0.31153 0.31467 0.31745 0.31884 0.31967 0.32229 0.32365 0.32444 0.32525 0.32572 0.32585 0.32655 0.32778 0.32812 0.32869 0.32917 0.32939 0.32968 0.33157 0.33382 0.33394 0.33628 0.34069 0.34104 0.34135 0.34152 0.34233 0.34310 0.34430 0.34496 0.35504 0.36179 0.36380 0.36624 0.39590 0.40509 0.40990 0.49979 0.51563 0.54117 0.54567 0.97686 RFO step: Lambda=-7.40136178D-08. 1 2 0.00071386 0.00000043 0.00000030 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 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 D163 D164 D165 D166 D167 D168 D169 D170 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1.92195 1.88116 1.83629 1.94649 1.97253 1.91693 1.88306 1.87092 1.86953 2.18974 2.06470 2.02695 1.98889 1.92805 1.92792 1.89145 1.88720 1.83323 1.97428 1.92514 1.80357 1.94476 1.90934 1.90050 2.12153 2.27263 1.88902 1.84890 1.89077 1.89056 1.96635 1.96367 1.90034 1.93047 2.23390 2.11881 2.12526 1.87065 2.28728 1.14498 -3.03492 -1.02544 -1.43827 0.75303 2.78219 -0.00176 -2.11561 2.10880 -3.14055 0.00105 -0.91757 -3.00327 1.23512 3.08128 0.99558 -1.04921 1.05383 -1.03187 -3.07666 0.91933 3.00625 -1.19226 -3.04606 -0.95913 1.12554 -1.07346 1.01347 3.09814 -2.86136 1.30276 -0.74336 1.08516 -1.03390 -3.08003 -0.84768 -2.96674 1.27032 0.91499 3.11096 -1.09813 3.00221 -1.08501 0.98909 -1.25795 0.93802 3.01212 0.92158 -1.23879 3.05902 -1.14789 2.97493 0.98955 3.04903 0.88867 -1.09671 0.86667 2.93622 -1.25097 2.99037 -1.22326 0.87273 -1.22358 0.84598 2.94197 -0.92608 -3.06569 1.16182 -2.98545 1.15813 -0.89755 1.22826 -0.91135 -2.96703 0.46385 -2.66584 2.52217 -0.60752 -1.67796 1.47554 -2.68347 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-0.00085 -0.00069 -0.00090 -0.00081 0.00113 0.00116 0.00119 0.00098 0.00101 0.00104 0.00100 0.00103 0.00106 -0.00123 -0.00116 -0.00122 -0.00116 -0.00108 -0.00115 -0.00097 -0.00090 -0.00096 -0.00009 0.00018 0.00020 -0.00008 0.00019 0.00021 -0.00018 0.00009 0.00011 -0.00009 0.00012 -0.00011 0.00009 -0.00001 0.00020 -0.00035 -0.00049 -0.00045 -0.00028 -0.00043 -0.00038 -0.00039 -0.00054 -0.00049 0.00033 0.00022 0.00026 0.00045 0.00034 0.00038 0.00046 0.00035 0.00039 -0.00006 -0.00006 -0.00008 -0.00015 -0.00014 -0.00016 -0.00016 -0.00016 -0.00018 0.00009 0.00019 0.00007 -0.00010 0.00000 -0.00012 -0.00012 -0.00002 -0.00014 -0.00090 -0.00104 -0.00119 -0.00102 -0.00116 -0.00131 -0.00095 -0.00109 -0.00124 -0.00027 -0.00018 -0.00022 -0.00027 -0.00018 -0.00022 -0.00036 -0.00026 -0.00030 -0.00015 -0.00010 -0.00035 -0.00031 0.00017 0.00040 0.00026 0.00037 0.00060 0.00046 0.00067 0.00062 0.00087 0.00082 0.00097 0.00092 -0.00085 -0.00092 -0.00088 -0.00095 -0.00088 -0.00095 -0.00032 -0.00045 -0.00033 -0.00026 -0.00039 -0.00028 0.00025 0.00036 0.00019 0.00030 -0.00004 -0.00008 -0.00014 -0.00018 2.78298 1.87486 2.80891 1.86975 2.79102 2.72735 2.34623 2.98957 2.98939 2.93249 2.10401 2.98381 2.97209 2.93837 2.94799 2.92762 2.97914 2.92735 2.92434 2.10390 2.91163 2.09503 2.09779 2.09377 2.09430 2.92348 2.09023 2.08792 2.91860 2.09250 2.09142 2.57769 2.88712 2.08835 2.08898 2.08182 2.08014 2.09189 2.85754 2.09539 2.10134 2.08909 2.08702 2.09032 2.08016 2.84602 2.09761 2.09792 2.09056 2.08601 2.87454 2.57760 2.09074 2.09086 2.80606 2.05729 1.88500 1.90020 1.88575 2.03543 1.99787 1.83175 1.92502 1.79399 1.85554 1.88676 1.91526 1.97220 1.91327 1.93847 1.83735 1.88421 1.88594 1.97525 1.92925 1.90592 1.88352 1.95396 2.00371 1.86047 1.91319 1.84811 1.87530 1.96884 1.91301 1.89476 1.91501 1.88477 1.88536 1.96088 1.89724 1.91885 1.90338 1.93615 1.84314 1.93819 1.92831 1.93798 1.90698 1.90108 1.84890 2.04901 1.89885 1.87870 1.89548 1.89099 1.83975 2.12354 2.09413 2.06546 1.93800 1.92854 1.97262 1.86767 1.88206 1.87050 1.99210 1.80010 1.90808 1.93719 1.92899 1.89138 1.97259 1.92730 1.91898 1.92203 1.88106 1.83639 1.94643 1.97254 1.91698 1.88309 1.87094 1.86949 2.18963 2.06473 2.02703 1.98887 1.92808 1.92793 1.89137 1.88725 1.83324 1.97406 1.92509 1.80369 1.94477 1.90945 1.90054 2.12146 2.27268 1.88904 1.84887 1.89074 1.89052 1.96622 1.96381 1.90042 1.93047 2.23396 2.11875 2.12527 1.87063 2.28728 1.14492 -3.03492 -1.02542 -1.43956 0.75154 2.78080 -0.00153 -2.11519 2.10916 -3.14065 0.00092 -0.91711 -3.00303 1.23554 3.08192 0.99600 -1.04862 1.05444 -1.03147 -3.07609 0.91928 3.00625 -1.19228 -3.04622 -0.95926 1.12540 -1.07364 1.01332 3.09797 -2.86066 1.30359 -0.74259 1.08582 -1.03312 -3.07930 -0.84697 -2.96591 1.27110 0.91431 3.11007 -1.09893 3.00148 -1.08595 0.98824 -1.25864 0.93712 3.01131 0.92270 -1.23763 3.06020 -1.14690 2.97595 0.99060 3.05004 0.88970 -1.09565 0.86543 2.93506 -1.25220 2.98921 -1.22434 0.87158 -1.22455 0.84508 2.94101 -0.92617 -3.06551 1.16202 -2.98553 1.15832 -0.89734 1.22808 -0.91126 -2.96692 0.46375 -2.66572 2.52206 -0.60742 -1.67797 1.47574 -2.68382 1.57436 -0.52470 1.50012 -0.52488 -2.62395 -0.59778 -2.62278 1.56134 -0.99783 -3.10600 1.16749 3.04089 0.93271 -1.07698 1.02294 -1.08524 -3.09493 -1.12670 0.99844 3.08492 1.09005 -3.06801 -0.98152 3.09063 -1.06742 1.01906 1.01031 3.11495 -1.14537 -3.13465 -1.03002 0.99285 -1.08363 1.02101 3.04387 -0.64508 -2.80683 1.45758 1.48631 -0.67544 -2.69422 -2.78464 1.33679 -0.68199 3.06903 0.93504 -1.08566 -1.05211 3.09708 1.07638 0.93785 -1.19614 3.06634 -0.05973 -3.13420 3.06994 -0.00453 1.47777 -0.70272 -2.80524 -1.65211 2.45059 0.34807 0.14123 -3.06619 2.30588 -0.90155 -1.98291 1.09285 -3.09686 0.04757 -0.94281 2.20162 1.03555 -2.10320 -3.13768 -1.07353 1.08293 0.00163 2.06578 -2.06094 3.13795 -0.00290 -0.00110 3.14124 0.00013 -3.14149 3.14104 -0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.003522 0.000714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.232765e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 21 21 22 22 23 23 15 50 20 51 22 24 24 6 7 11 25 8 12 14 9 13 15 10 17 26 10 27 28 29 30 16 31 32 19 33 34 18 20 35 36 37 38 39 18 40 41 42 43 44 45 21 46 47 48 49 22 23 52 53 24 54 1.4728 0.9921 1.4864 0.9894 1.4769 1.4433 1.2416 1.5821 1.5819 1.5518 1.1134 1.5789 1.5727 1.5549 1.56 1.5493 1.5766 1.5491 1.5475 1.1133 1.5408 1.1086 1.1101 1.108 1.1083 1.5471 1.1061 1.1049 1.5444 1.1073 1.1067 1.3641 1.5278 1.1051 1.1054 1.1016 1.1008 1.107 1.5121 1.1088 1.112 1.1055 1.1044 1.1062 1.1008 1.5061 1.11 1.1102 1.1063 1.1039 1.5211 1.364 1.1064 1.1065 1.4849 1.0887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 20 22 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 13 6 6 6 10 10 17 7 7 7 10 10 27 8 8 8 9 9 29 5 5 5 16 16 31 6 6 6 19 19 33 7 7 18 6 6 6 35 35 36 1 1 1 7 7 38 11 11 11 18 18 40 8 8 8 42 42 43 13 13 16 12 12 12 21 21 46 2 2 2 13 13 48 19 19 22 3 3 3 21 21 52 21 21 24 3 3 4 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 50 51 24 7 11 25 11 25 25 8 12 14 12 14 14 9 13 15 13 15 15 10 17 26 17 26 26 10 27 28 27 28 28 9 29 30 29 30 30 16 31 32 31 32 32 19 33 34 33 34 34 18 20 20 35 36 37 36 37 37 7 38 39 38 39 39 18 40 41 40 41 41 42 43 44 43 44 44 16 45 45 21 46 47 46 47 47 13 48 49 48 49 49 22 23 23 21 52 53 52 53 53 24 54 54 4 23 23 108.0006 108.8719 108.0444 116.6083 114.4738 104.9507 110.3079 102.7865 106.3116 108.097 109.7474 112.9984 109.6098 111.0714 105.2746 107.9594 108.0574 113.178 110.5345 109.1987 107.9159 111.9501 114.8047 106.5939 109.6283 105.8861 107.4442 112.8125 109.6082 108.5556 109.7304 107.9763 108.0266 112.3382 108.7053 109.9421 109.0557 110.9427 105.6055 111.061 110.4838 111.0336 109.2616 108.9178 105.9339 117.39 108.7982 107.6415 108.6083 108.3481 105.4105 121.6654 119.9903 118.3409 111.033 110.4942 113.0291 107.0108 107.8343 107.1729 114.1368 103.1318 109.3294 110.9943 110.5246 108.3685 113.0277 110.4164 109.9564 110.1198 107.7826 105.2118 111.5255 113.0177 109.8321 107.8912 107.1956 107.1162 125.4628 118.2987 116.1355 113.9552 110.4689 110.4615 108.372 108.1289 105.0364 113.1177 110.3025 103.3367 111.4263 109.3971 108.8906 121.5547 130.2121 108.233 105.9342 108.3332 108.3211 112.6634 112.5101 108.8815 110.608 127.9931 121.3988 121.7681 107.1803 131.0516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D162 D163 D164 D165 D166 D167 D168 D169 50 50 50 51 51 51 24 24 24 22 22 7 7 7 11 11 11 25 25 25 6 6 6 11 11 11 25 25 25 6 6 6 7 7 7 25 25 25 5 5 5 12 12 12 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 12 12 12 5 5 5 13 13 13 15 15 15 5 5 9 9 15 15 5 5 5 9 9 9 13 13 13 6 6 6 17 17 17 26 26 26 6 6 6 10 10 10 26 26 26 7 7 7 27 27 27 28 28 28 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 20 20 7 7 7 18 18 18 11 11 40 40 41 41 12 12 46 46 47 47 19 19 19 23 23 23 19 19 22 22 21 21 54 1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 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 13 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 23 23 23 15 15 15 20 20 20 22 22 22 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 7 38 39 13 48 49 21 52 53 4 23 8 12 14 8 12 14 8 12 14 9 13 15 9 13 15 9 13 15 16 31 32 16 31 32 16 31 32 10 17 26 10 17 26 10 17 26 19 33 34 19 33 34 19 33 34 35 36 37 35 36 37 35 36 37 10 27 28 10 27 28 10 27 28 18 20 18 20 18 20 1 38 39 1 38 39 1 38 39 9 29 30 9 29 30 9 29 30 42 43 44 42 43 44 42 43 44 8 29 30 8 29 30 8 29 30 18 40 41 18 40 41 18 40 41 21 46 47 21 46 47 21 46 47 16 45 16 45 2 48 49 2 48 49 13 45 13 45 13 45 22 23 22 23 22 23 3 52 53 3 52 53 24 54 24 54 3 4 3 65.6024 -173.8883 -58.7533 -82.407 43.1454 159.4078 -0.1011 -121.2152 120.8256 -179.9404 0.0599 -52.5727 -172.0747 70.7674 176.5444 57.0424 -60.1155 60.3803 -59.1218 -176.2797 52.6736 172.2457 -68.3117 -174.5261 -54.954 64.4887 -61.5045 58.0676 177.5103 -163.9437 74.6429 -42.5913 62.1751 -59.2384 -176.4725 -48.5683 -169.9818 72.7841 52.425 178.2447 -62.9183 172.0139 -62.1664 56.6706 -72.075 53.7447 172.5817 52.8024 -70.9774 175.2687 -65.7691 170.451 56.6972 174.6968 50.917 -62.8369 49.6563 168.2331 -71.6755 171.3357 -70.0875 50.0039 -70.106 48.4708 168.5622 -53.0604 -175.6509 66.5673 -171.0536 66.3559 -51.4259 70.374 -52.2164 -169.9982 26.5764 -152.7413 144.5096 -34.8081 -96.1399 84.5424 -153.7517 90.2327 -30.0376 85.9665 -30.0491 -150.3193 -34.2278 -150.2434 89.4864 -57.1906 -177.9736 66.8771 174.2043 53.4212 -61.7281 58.5838 -62.1993 -177.3486 -64.5512 57.2098 176.7577 62.4635 -175.7755 -56.2276 177.0893 -61.1497 58.3982 57.8814 178.4625 -65.6289 -179.5965 -59.0155 56.8932 -62.0803 58.5008 174.4094 -36.9091 -160.7599 83.5808 85.2177 -38.6331 -154.2923 -159.4939 76.6553 -39.004 175.8584 53.5839 -62.1911 -60.2659 177.4597 61.6847 53.7554 -68.5191 175.7059 -3.4142 -179.5708 175.9144 -0.2421 84.6605 -40.2857 -160.7434 -94.6797 140.374 19.9163 8.0537 -175.7157 132.0673 -51.7021 -113.6677 62.5629 -177.3883 2.7785 -53.9686 126.1982 59.3835 -120.4496 -179.7575 -61.4829 62.0666 0.1084 118.3829 -118.0676 179.7766 -0.1869 -0.0738 179.9628 0.0101 -179.9896 179.9763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2115999999998 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 4.4085 -1.4009 0.5385 4.6570 -213.7840 -147.3958 -145.4540 12.0339 13.3664 7.8157 -44.9061 21.4821 23.4239 12.0339 13.3664 7.8157 365.3732 31.6986 -1.0672 -19.0386 -37.6351 -9.0810 -37.6945 -5.8904 14.0634 39.2892 -12480.8169 -2344.8431 -1328.0704 799.2541 327.6116 123.4041 33.4474 87.7885 51.0589 -2069.3033 -1884.7981 -656.1006 137.5994 39.2143 -18.1773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:17,14,16,18,11,10,19,12,9,23,20,22,15,8,21,13,5,24,6,7,2,1,4,3/CRV:4.3,10.3,15.3,16.3,18.3,23.1/rA:54OOOO1CCCCCCCCC3CCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s7;s6;s1s7;s11;s8;s13s16;s12;s2s13;s19;s3s21;s21;s3s4s23;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s19;s19;s20;s20;s1;s2;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4151547 0.1152185 0.1069334 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= 289 289 290 291 291 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 18196 LenP2D= 56832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.25D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 286 286 287 287 288 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1079.00442927880 -1079.18820741249 -0.183778133684 -1079.36211564159 -0.173908229104 -1077.77899545507 1.583120186525 -1079.35604346135 -1.577048006287 -1079.53402793288 -0.177984471530 -1079.53531096386 -0.001283030974 -1079.53666016327 -0.001349199415 -1079.53679141558 -0.000131252309 -1079.53679417476 -0.000002759174 -1079.53734146243 -0.000547287673 -1079.53734804288 -0.000006580450 -1079.53734495813 0.000003084744 -1079.53734856163 -0.000003603500 -1079.53734870331 -0.000000141672 -1079.53734870622 -0.000000002912 -1079.53734870654 -0.000000000322 -1079.53734870654 -0.000000000002 -1079.53734871 18 1.075199745964e+03 -7.004253520111e+03 2.605131922459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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. 1.73443126e+00 -5.51160975e-01 2.11866326e-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 8 8 8 8 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 1 0.020574618 -0.009657436 -0.002970608 -0.006615478 0.008317743 -0.029074248 -0.001841124 0.008258992 -0.010758383 -0.062574129 -0.007744550 0.043201512 -0.004417510 0.002102193 -0.002117721 -0.004851405 0.000400972 -0.001522276 -0.008642437 0.002117188 0.000789724 -0.000083531 -0.002017559 -0.002869779 0.012739989 -0.004104526 -0.001890876 0.000359502 -0.001304637 -0.004072039 -0.004957896 -0.000092954 0.004583686 -0.000227439 -0.001942229 0.003388891 0.015586247 -0.008130261 -0.004762777 0.004775320 -0.006772375 -0.000182134 -0.004931009 -0.013163378 0.002975972 -0.007453616 0.005650460 0.007195913 -0.003656248 -0.000889855 -0.001642018 -0.006573886 0.013734879 0.010984585 0.009200090 -0.001825729 -0.001729680 0.012100932 0.002545977 0.006811142 0.008103043 0.009026510 -0.017412055 -0.004611141 0.001242351 0.000222060 -0.013656286 -0.000408254 0.007724995 0.045061567 0.003150880 -0.027690151 0.006628285 -0.003726870 0.005824403 0.004549035 -0.002507834 0.003378099 -0.003753917 0.001717182 -0.000481886 -0.005992936 -0.004552931 0.000358361 -0.000746263 0.000227828 -0.000374981 -0.000546146 0.000102524 -0.000295716 -0.001211129 0.001040099 -0.001302357 0.002763755 0.002244446 0.000158223 -0.001094525 -0.001684177 -0.002407001 0.000648553 0.001492060 0.000078579 -0.000997339 0.003854181 0.005104836 -0.005120645 -0.003484973 0.000047416 -0.005122454 -0.003489727 0.002835719 0.003581760 0.011251189 0.000543533 -0.004371612 0.000343392 0.001437255 -0.000643449 0.001556571 -0.000694956 0.000736213 0.000622500 0.000428600 0.002923719 -0.003467481 0.003773055 -0.006086929 -0.001105962 -0.000128101 0.001163278 -0.002023521 -0.005993678 0.004914776 0.002627791 -0.003641988 -0.002201922 0.003068475 0.002562372 -0.006024642 -0.002593634 -0.000635709 0.001769295 0.000300009 0.004086923 -0.001293890 -0.003029584 0.005460921 0.005025313 0.009024983 0.000594012 0.001197325 0.000532463 -0.001582210 0.006343062 -0.000681533 -0.002203672 0.006257710 -0.000694410 -0.002317906 0.003297546 -0.005457459 0.006204120 0.062574129 0.009278132 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1079.55937083478 -1079.55942819512 -0.000057360344 -1079.55942795719 0.000000237933 -1079.55942856560 -0.000000608413 -1079.55942859009 -0.000000024485 -1079.55942862446 -0.000000034369 -1079.55942862521 -0.000000000759 -1079.55942862531 -0.000000000098 -1079.55942862524 0.000000000073 -1079.55942863 9 1.074107066766e+03 -6.931740665748e+03 2.569627879297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802772 -18.764827 -18.757332 -18.757113 -10.026065 -9.976545 -9.956596 -9.948193 -9.943850 -9.932450 -9.930010 -9.929226 -9.929070 -9.915998 -9.913954 -9.913947 -9.913439 -9.912515 -9.911928 -9.907025 -9.906072 -9.903062 -9.893546 -9.893326 -1.000908 -0.939488 -0.931964 -0.919558 -0.796522 -0.776021 -0.754654 -0.729403 -0.700117 -0.697385 -0.682926 -0.668020 -0.645595 -0.634341 -0.609399 -0.597052 -0.594885 -0.565366 -0.537678 -0.528429 -0.525456 -0.516914 -0.481405 -0.478216 -0.461251 -0.456757 -0.453010 -0.445662 -0.437280 -0.433781 -0.422597 -0.419231 -0.409569 -0.403008 -0.400213 -0.389953 -0.386878 -0.380476 -0.373977 -0.372244 -0.364589 -0.363654 -0.361379 -0.357403 -0.350327 -0.346901 -0.343346 -0.334314 -0.328169 -0.324340 -0.321572 -0.314623 -0.309879 -0.304659 -0.299590 -0.298255 -0.287189 -0.281791 -0.273941 -0.261681 -0.260980 -0.258228 -0.246927 -0.230667 -0.226672 -0.219543 -0.213696 -0.087246 -0.039450 0.017139 0.030390 0.033908 0.040240 0.045696 0.057990 0.067094 0.073040 0.075692 0.077665 0.086439 0.089433 0.097370 0.101689 0.104490 0.110859 0.114692 0.116000 0.120583 0.124716 0.128221 0.131241 0.135327 0.140711 0.141891 0.148002 0.149977 0.151794 0.153883 0.157106 0.159562 0.162883 0.167944 0.173580 0.176324 0.180998 0.182598 0.183494 0.186358 0.192841 0.196308 0.196804 0.201932 0.206647 0.217431 0.218023 0.226453 0.235734 0.238356 0.243353 0.252357 0.257330 0.262290 0.263279 0.272071 0.274647 0.282937 0.288661 0.290479 0.299553 0.303754 0.307747 0.314030 0.321341 0.325912 0.338206 0.339697 0.340976 0.346145 0.351550 0.358447 0.366610 0.367970 0.371844 0.378120 0.385875 0.388378 0.397072 0.398517 0.407221 0.410181 0.417267 0.425658 0.432613 0.433906 0.445549 0.448867 0.459153 0.464848 0.468388 0.472009 0.481110 0.485360 0.495165 0.508522 0.515287 0.520002 0.527676 0.531003 0.533200 0.548967 0.556132 0.575299 0.582977 0.597279 0.610754 0.620795 0.629043 0.646384 0.653935 0.662563 0.667382 0.684442 0.702885 0.736566 0.753402 0.758036 0.767487 0.778020 0.795470 0.798008 0.809300 0.812602 0.829233 0.841390 0.855181 0.875225 0.880811 0.892868 0.894406 0.900057 0.908808 0.923368 0.948811 0.951506 0.959066 0.965507 0.972062 0.981802 0.987209 0.996382 1.005738 1.015453 1.022895 1.034202 1.047401 1.056904 1.076950 1.078936 1.082112 1.093195 1.105992 1.108652 1.127586 1.141517 1.153876 1.168365 1.181659 1.185091 1.191354 1.200972 1.217568 1.232131 1.237356 1.244277 1.252436 1.263015 1.277623 1.311011 1.319860 1.332307 1.352315 1.369786 1.399702 1.445185 1.484829 1.498566 1.535871 1.563814 1.629162 1.677070 1.726126 1.759851 22.350682 22.405273 22.463067 22.528593 22.555259 22.571072 22.576808 22.596734 22.608272 22.631070 22.647723 22.651222 22.663972 22.677848 22.704222 22.711697 22.716674 22.740067 22.767035 22.776049 41.489441 41.491949 41.521503 41.549243 29.116433 29.118150 29.117074 29.118991 15.956821 15.957033 15.955054 15.958202 15.958556 15.956014 15.953055 15.959596 15.957983 15.957477 15.958421 15.954662 15.957167 15.956500 15.955486 15.956711 15.956472 15.956537 15.956263 15.955251 2.437329 2.717419 2.523942 2.543972 1.317573 1.591603 1.437686 1.408463 1.470038 1.530212 1.519661 1.613500 1.442055 1.497886 1.497979 1.491121 1.401068 1.380450 1.401332 1.473199 1.537114 1.642704 1.259092 1.331821 1.417965 1.037834 1.304112 1.133887 1.198770 1.216585 1.225164 1.076102 1.226937 1.181656 1.205267 1.317060 1.204227 1.233549 1.755510 1.248015 1.456182 1.223998 1.168026 1.747924 1.249910 1.293011 1.199630 1.235549 1.414263 1.313424 1.645155 1.389998 1.295467 1.571240 1.431371 1.371517 1.718421 1.772444 1.533113 1.642838 1.621238 1.513820 2.060620 1.568903 2.424390 2.094064 2.043248 1.778371 1.549465 2.023503 1.779388 1.482314 1.331080 1.167025 1.177464 1.278690 1.200296 1.136760 1.110663 1.369079 1.217166 1.186918 1.280849 1.524245 1.309458 1.194938 1.417826 1.479264 1.296682 1.364151 1.362576 1.448791 1.097476 1.484790 1.356764 1.527181 1.246895 1.498986 1.364020 1.130888 1.334310 1.444241 1.634562 1.356385 1.454293 1.392458 1.313817 1.426701 1.445595 1.454180 1.467404 1.542621 1.304595 1.560503 1.313596 1.564031 1.294721 1.435478 1.688013 1.482736 1.648242 1.676475 1.661393 1.738673 1.615787 1.486880 1.651040 1.470467 1.653023 1.642915 2.009356 1.649434 1.797659 1.996472 1.882318 1.737062 1.729696 1.941634 1.736768 1.667718 2.045542 1.649821 2.003240 1.972256 2.101326 2.092177 2.161468 1.982780 1.770076 2.023023 1.621566 2.178320 1.965634 1.898291 1.790356 2.005519 2.349454 2.210249 1.974106 2.075554 2.259139 2.010546 2.991287 2.511751 2.243776 2.079111 2.173232 2.058670 2.096112 2.213073 2.182869 2.055238 2.063737 2.405696 2.086909 2.257692 2.201926 2.453042 2.185129 2.451385 2.298369 2.316887 2.013654 2.228376 2.450197 2.426863 2.385703 2.535731 2.532039 2.592405 2.635722 2.526201 2.587430 2.839959 2.572389 2.800869 2.672443 2.847407 2.987182 2.845018 2.855342 2.839572 2.739176 2.807829 2.985045 2.942295 2.993860 2.916697 2.901139 2.829476 2.791332 3.022975 2.958918 2.647876 2.829052 2.962261 2.990111 2.740172 2.689519 2.732683 2.860792 2.722980 2.833439 2.790658 2.849865 2.911754 2.881260 2.731224 2.799500 2.752675 2.661518 2.740339 2.856572 2.735321 2.881766 2.831363 2.788004 2.809335 2.806601 2.892559 2.957843 2.948896 2.982429 3.043492 3.027965 3.346059 3.151679 3.329974 5.011963 4.732675 5.308310 4.843882 57.409001 57.411905 57.406680 57.413734 57.391668 57.402726 57.395738 57.404652 57.399257 57.403641 57.396592 57.395502 57.397811 57.389608 57.390735 57.390323 57.391703 57.397101 57.398226 57.405390 105.849660 105.850529 105.846416 105.841453 1.074107066766D+03 PT16145.300S 2017-10-15T10:05:26.000+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 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 O 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13228 0.85951 0.94248 0.89896 1.00803 1.11792 1.33735 0.26580 0.33754 0.52843 1.13233 0.85948 0.94642 0.89303 1.21082 1.18503 1.05497 0.41456 0.41437 0.31286 1.13244 0.85923 0.95944 0.87545 1.07397 1.22586 1.11235 0.26732 0.41749 0.29085 1.13245 0.85921 0.97744 0.82088 1.10528 1.13193 1.17453 0.22127 0.38586 0.36610 1.17432 0.81389 0.70886 0.68414 0.85803 0.87461 0.88307 0.00063 0.04530 0.07768 1.17435 0.81379 0.71326 0.58389 0.85253 0.86125 0.86203 -0.07084 -0.08185 -0.12206 1.17430 0.81372 0.71539 0.58927 0.86678 0.86820 0.86503 -0.02072 -0.05542 -0.05055 1.17431 0.81402 0.71942 0.58174 0.86992 0.87479 0.87472 0.01801 0.00930 0.09507 1.17425 0.81405 0.71773 0.68103 0.92906 0.87449 0.86692 0.19235 0.08800 0.11768 1.17425 0.81409 0.71719 0.67078 0.86900 0.88219 0.92190 0.09536 0.14203 0.24271 1.17423 0.81411 0.71666 0.66307 0.91824 0.86775 0.88991 0.26194 0.11408 0.13961 1.17427 0.81405 0.71678 0.69709 0.87745 0.90510 0.88180 0.11567 0.18443 0.14597 1.17437 0.81382 0.74874 0.37064 0.85165 0.90432 0.84017 0.00912 -0.14912 0.09378 1.17418 0.81414 0.71845 0.75641 0.92748 0.91200 0.89454 0.23073 0.21965 0.19981 1.17439 0.81400 0.74026 0.65264 0.72025 0.96548 0.90747 0.06297 0.25036 0.15525 1.17424 0.81418 0.72223 0.64435 0.89168 0.88755 0.90632 0.11943 0.12834 0.17630 1.17420 0.81423 0.72241 0.71996 0.91655 0.88680 0.92617 0.22551 0.16719 0.25034 1.17440 0.81398 0.74813 0.56204 0.84326 0.94314 0.81896 0.16759 0.14147 0.18791 1.17419 0.81410 0.71874 0.66556 0.87916 0.91304 0.90909 0.08589 0.18995 0.17875 1.17434 0.81410 0.73693 0.70995 0.89976 0.97337 0.74244 0.13224 0.23770 0.07942 1.17446 0.81387 0.76330 0.38850 0.91992 0.78943 0.85320 -0.10965 0.04913 -0.03813 1.17435 0.81411 0.74555 0.66151 0.73158 0.95380 0.93511 0.08056 0.18964 0.15448 1.17429 0.81402 0.74606 0.58950 0.88310 0.85670 0.91498 0.06951 0.24799 0.22341 1.17457 0.81388 0.80424 0.23270 0.91573 0.78474 0.78237 0.10304 0.14096 0.09267 0.51271 0.29652 0.51712 0.28495 0.50890 0.24544 0.52128 0.32662 0.51383 0.27990 0.51496 0.26932 0.51757 0.25934 0.51678 0.25973 0.51447 0.27716 0.51439 0.27191 0.51689 0.24772 0.51620 0.25079 0.51859 0.27182 0.51994 0.26961 0.52026 0.26306 0.51057 0.27038 0.50997 0.27118 0.51580 0.25290 0.51731 0.25946 0.51450 0.26307 0.51872 0.25300 0.50591 0.25103 0.50690 0.25876 0.51736 0.29627 0.51495 0.26110 0.49445 0.15983 0.49118 0.18559 0.50963 0.24727 0.50970 0.24666 0.51508 0.19613 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 O O O O 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 H -0.428302 -0.423857 -0.214395 -0.174942 -0.120511 0.413660 0.234005 -0.031307 -0.455568 -0.529494 -0.559592 -0.512609 0.342518 -0.847365 -0.443067 -0.464596 -0.803360 -0.400878 -0.528472 -0.500245 0.395961 -0.440688 -0.519550 0.155107 0.190761 0.197933 0.245659 0.152097 0.206267 0.215723 0.223089 0.223481 0.208366 0.213703 0.235381 0.233006 0.209591 0.210449 0.216672 0.219056 0.218854 0.231299 0.223236 0.222432 0.228277 0.243058 0.234341 0.186370 0.223951 0.345724 0.323232 0.243093 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0.13533 0.14071 0.14189 0.14800 0.14998 0.15179 0.15388 0.15711 0.15956 0.16288 0.16794 0.17358 0.17632 0.18100 0.18260 0.18349 0.18636 0.19284 0.19631 0.19680 0.20193 0.20665 0.21743 0.21802 0.22645 0.23573 0.23836 0.24335 0.25236 0.25733 0.26229 0.26328 0.27207 0.27465 0.28294 0.28866 0.29048 0.29955 0.30375 0.30775 0.31403 0.32134 0.32591 0.33821 0.33970 0.34098 0.34615 0.35155 0.35845 0.36661 0.36797 0.37184 0.37812 0.38587 0.38838 0.39707 0.39852 0.40722 0.41018 0.41727 0.42566 0.43261 0.43391 0.44555 0.44887 0.45915 0.46485 0.46839 0.47201 0.48111 0.48536 0.49516 0.50852 0.51529 0.52000 0.52768 0.53100 0.53320 0.54897 0.55613 0.57530 0.58298 0.59728 0.61075 0.62079 0.62904 0.64638 0.65394 0.66256 0.66738 0.68444 0.70289 0.73657 0.75340 0.75804 0.76749 0.77802 0.79547 0.79801 0.80930 0.81260 0.82923 0.84139 0.85518 0.87522 0.88081 0.89287 0.89441 0.90006 0.90881 0.92337 0.94881 0.95151 0.95907 0.96551 0.97206 0.98180 0.98721 0.99638 1.00574 1.01545 1.02289 1.03420 1.04740 1.05690 1.07695 1.07894 1.08211 1.09320 1.10599 1.10865 1.12759 1.14152 1.15388 1.16837 1.18166 1.18509 1.19135 1.20097 1.21757 1.23213 1.23736 1.24428 1.25244 1.26302 1.27762 1.31101 1.31986 1.33231 1.35231 1.36979 1.39970 1.44518 1.48483 1.49857 1.53587 1.56381 1.62916 1.67707 1.72613 1.75985 22.35068 22.40527 22.46307 22.52859 22.55526 22.57107 22.57681 22.59673 22.60827 22.63107 22.64772 22.65122 22.66397 22.67785 22.70422 22.71170 22.71667 22.74007 22.76703 22.77605 41.48944 41.49195 41.52150 41.54924 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80277 -18.76483 -18.75733 -18.75711 -10.02606 -9.97655 -9.95660 -9.94819 -9.94385 -9.93245 -9.93001 -9.92923 -9.92907 -9.91600 -9.91395 -9.91395 -9.91344 -9.91251 -9.91193 -9.90702 -9.90607 -9.90306 -9.89355 -9.89333 -1.00091 -0.93949 -0.93196 -0.91956 -0.79652 -0.77602 -0.75465 -0.72940 -0.70012 -0.69739 -0.68293 -0.66802 -0.64560 -0.63434 -0.60940 -0.59705 -0.59488 -0.56537 -0.53768 -0.52843 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 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 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 O 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13236 0.85944 0.94731 0.90863 1.03131 1.06946 1.33385 0.34075 0.28838 0.52080 1.13240 0.85944 0.94909 0.91142 1.33200 1.10040 0.99045 0.54797 0.34305 0.28111 1.13249 0.85919 0.96182 0.88771 1.06251 1.20870 1.11722 0.27142 0.40556 0.31265 1.13255 0.85913 0.98085 0.84687 1.11370 1.11898 1.13940 0.25426 0.39385 0.37012 1.17434 0.81391 0.71000 0.69319 0.85014 0.86762 0.88643 -0.00400 0.05114 0.09483 1.17441 0.81380 0.71292 0.60724 0.84314 0.85216 0.85441 -0.07212 -0.06171 -0.10664 1.17437 0.81372 0.71409 0.61741 0.85617 0.85631 0.85691 -0.04812 -0.06191 -0.04537 1.17435 0.81403 0.71977 0.58748 0.86251 0.87006 0.87278 0.02504 0.02107 0.09415 1.17429 0.81409 0.71896 0.68544 0.91156 0.87469 0.87407 0.19369 0.12289 0.15502 1.17428 0.81409 0.71794 0.66214 0.86410 0.87965 0.91790 0.08948 0.14133 0.23639 1.17425 0.81414 0.71707 0.66937 0.91777 0.86005 0.88995 0.24962 0.10919 0.15349 1.17429 0.81408 0.71767 0.69648 0.87458 0.89518 0.88842 0.11382 0.16035 0.15715 1.17444 0.81389 0.74913 0.40986 0.85338 0.89444 0.81248 -0.00524 -0.16108 0.09910 1.17422 0.81418 0.71869 0.75774 0.92508 0.90508 0.88579 0.23486 0.22365 0.19779 1.17443 0.81403 0.73823 0.67524 0.71727 0.93359 0.92443 0.06297 0.21146 0.18867 1.17426 0.81418 0.72254 0.65392 0.88269 0.88526 0.90671 0.11225 0.12875 0.18111 1.17423 0.81426 0.72137 0.72689 0.91066 0.87952 0.92028 0.22468 0.17118 0.23962 1.17445 0.81401 0.74888 0.57405 0.84643 0.93167 0.80253 0.15715 0.12112 0.20659 1.17422 0.81411 0.71925 0.67254 0.86361 0.91296 0.91427 0.07211 0.18927 0.19667 1.17439 0.81411 0.73524 0.72352 0.90263 0.97929 0.71049 0.15855 0.27244 0.07456 1.17450 0.81392 0.76276 0.40454 0.91842 0.78444 0.83856 -0.12081 0.06508 -0.01965 1.17436 0.81413 0.74331 0.67153 0.71496 0.95876 0.93783 0.06764 0.18726 0.15855 1.17433 0.81404 0.74717 0.59252 0.88057 0.85513 0.89949 0.05343 0.25074 0.22535 1.17466 0.81392 0.80377 0.25811 0.91209 0.76069 0.76665 0.09607 0.14011 0.09839 0.51686 0.28126 0.51838 0.29602 0.51498 0.26331 0.51347 0.28626 0.51377 0.28290 0.51522 0.28267 0.51709 0.26554 0.51726 0.25695 0.51491 0.27399 0.51480 0.27558 0.51277 0.25908 0.51231 0.26071 0.51584 0.25786 0.52085 0.25853 0.51951 0.27721 0.51108 0.26887 0.50942 0.27349 0.51194 0.25896 0.51331 0.26760 0.51038 0.27318 0.51508 0.26696 0.50862 0.25375 0.50866 0.25029 0.51263 0.25532 0.51666 0.26523 0.48699 0.17026 0.49136 0.16325 0.50760 0.25101 0.50750 0.25078 0.51015 0.20567 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 O O O O 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 H -0.432286 -0.447325 -0.219286 -0.209720 -0.137609 0.382402 0.266428 -0.041237 -0.524692 -0.497309 -0.554893 -0.492017 0.359602 -0.837086 -0.440311 -0.461668 -0.782689 -0.376885 -0.528999 -0.545223 0.378248 -0.428317 -0.492782 0.175544 0.201871 0.185599 0.221705 0.200266 0.203328 0.202112 0.217371 0.225790 0.211103 0.209623 0.228151 0.226978 0.226302 0.220623 0.203284 0.220052 0.217086 0.229106 0.219091 0.216447 0.217955 0.237626 0.241047 0.232047 0.218113 0.342748 0.345392 0.241389 0.241727 0.284177 0.00000 1.77286749e+00 -3.64588733e-01 -5.50480006e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5062 -0.9267 -0.1399 4.6026 -222.0526 -144.0747 -144.9083 4.3603 10.6819 9.0157 -51.7074 26.2705 25.4369 4.3603 10.6819 9.0157 384.1807 42.8737 -14.3863 -17.0265 -11.5035 -41.4589 -25.7994 -2.3775 13.3677 43.7252 -13897.2756 -2296.1946 -1302.0878 412.6057 330.0778 -14.2442 17.3607 88.5882 48.2674 -2087.4760 -1974.1572 -649.0485 182.8779 70.2990 -61.8596 0 -1079.5594286 6.382E-9 1.265E-5 -38.443195,19.5314716,18.9117234,3.2417795,7.9417621,6.702958 C01 [X(C20H30O4)] 1.7728675 -0.3645887 -0.055048 @ -0.000033597 -0.000018331 0.000010658 -0.000017220 -0.000012829 0.000019442 0.000002497 -0.000000164 0.000003642 0.000023050 0.000014719 -0.000005827 -0.000017442 -0.000030787 -0.000020656 0.000016436 0.000009311 0.000020141 0.000017226 0.000016981 0.000009598 0.000028009 -0.000011065 -0.000020343 -0.000013425 0.000009156 -0.000018907 -0.000037772 -0.000018129 0.000005881 0.000011710 0.000007239 0.000012822 -0.000005652 0.000016712 0.000018990 -0.000033574 -0.000023130 0.000001718 -0.000025049 0.000010967 -0.000007850 0.000046221 0.000001294 -0.000001203 0.000003724 -0.000010450 0.000027571 0.000000561 -0.000013538 -0.000003001 0.000015798 0.000012004 -0.000024380 -0.000004516 0.000020817 -0.000002839 0.000012709 0.000001426 -0.000024180 -0.000012897 0.000003253 0.000019259 0.000013734 0.000006234 -0.000012309 0.000008397 -0.000002586 -0.000007988 -0.000023249 -0.000001517 0.000013647 0.000001455 0.000008466 -0.000003472 0.000002619 -0.000002500 -0.000001340 -0.000009875 -0.000005373 -0.000001519 0.000013944 -0.000009145 0.000002301 -0.000001933 -0.000007996 0.000003104 0.000003346 0.000003107 -0.000000208 0.000010397 -0.000007480 0.000000886 0.000004055 -0.000003859 0.000000848 -0.000000696 0.000011884 -0.000001759 -0.000001751 0.000019825 0.000012908 0.000004949 -0.000002777 -0.000002124 0.000001014 0.000002346 0.000005099 -0.000006316 -0.000000321 0.000001905 -0.000003364 0.000019155 0.000001114 -0.000000900 0.000006285 0.000000410 0.000001724 0.000006848 -0.000014194 -0.000000321 -0.000012456 -0.000021404 -0.000003280 0.000003872 0.000003621 0.000013305 -0.000005398 0.000000438 -0.000010823 -0.000001624 0.000007478 0.000011819 -0.000010069 0.000004674 -0.000011458 -0.000007672 0.000001319 -0.000003298 -0.000002597 -0.000009377 -0.000002328 -0.000008345 -0.000010060 0.000012058 -0.000004246 -0.000004191 0.000002941 -0.000002439 -0.000004915 0.000006195 -0.000006593 -0.000007438 0.000005248 0.000007566 0.000009180 -0.000006853 0.000007029 0.000009062 -0.000007550 0.000016923 0.000003770 304.2115999999998 AuxInfo=1/0/N:17,14,16,18,11,10,19,12,9,23,20,22,15,8,21,13,5,24,6,7,2,1,4,3/CRV:4.3,10.3,15.3,16.3,18.3,23.1/rA:54OOOO1CCCCCCCCC3CCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s7;s6;s1s7;s11;s8;s13s16;s12;s2s13;s19;s3s21;s21;s3s4s23;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s19;s19;s20;s20;s1;s2;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000183549 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H30O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:17,14,16,18,11,10,19,12,9,23,20,22,15,8,21,13,5,24,6,7,2,1,4,3/CRV:4.3,10.3,15.3,16.3,18.3,23.1/rA:54OOOO1CCCCCCCCC3CCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s7;s6;s1s7;s11;s8;s13s16;s12;s2s13;s19;s3s21;s21;s3s4s23;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s19;s19;s20;s20;s1;s2;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8315.inp" -scrdir="/scratch/" chk=000183549-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 000183549 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 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 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 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 (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| 0.000071 0.000021 0.017028 0.004711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.071341e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2208.4462908225 300 696 300 91 91 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 54 54 54 1.00e+00 60 F C20H30O4 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 0 304.2115999999998 AuxInfo=1/0/N:17,14,16,18,11,10,19,12,9,23,20,22,15,8,21,13,5,24,6,7,2,1,4,3/CRV:4.3,10.3,15.3,16.3,18.3,23.1/rA:54OOOO1CCCCCCCCC3CCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s7;s6;s1s7;s11;s8;s13s16;s12;s2s13;s19;s3s21;s21;s3s4s23;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s19;s19;s20;s20;s1;s2;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4151547 0.1152185 0.1069334 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= 20910 NPrTT= 104790 LenC2= 18196 LenP2D= 56832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.25D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 285 286 287 287 288 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1079.04286192094 -1079.21263331963 -0.169771398691 -1079.31681471172 -0.104181392094 -1078.23933990197 1.077474809754 -1079.46297253756 -1.223632635589 -1079.53986048181 -0.076887944250 -1079.55688359772 -0.017023115916 -1079.55873833314 -0.001854735414 -1079.55892684657 -0.000188513431 -1079.55893875170 -0.000011905136 -1079.55941330390 -0.000474552194 -1079.55941901770 -0.000005713799 -1079.55941555804 0.000003459658 -1079.55942079918 -0.000005241144 -1079.55942113105 -0.000000331866 -1079.55942113565 -0.000000004604 -1079.55942113607 -0.000000000414 -1079.55942113621 -0.000000000146 -1079.55942113616 0.000000000053 -1079.55942114 19 1.074107091863e+03 -6.931740709068e+03 2.569627905246e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 939524096 MDV= 939338275 LenX= 939338275 LenY= 939247834 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523252 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= 770000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 3.11D+02 7.92D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.21D+02 2.62D+00. 162 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 5.23D-01 1.36D-01. 162 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 2.47D-04 8.65D-04. 79 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 2.19D-08 1.05D-05. 8 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 1.89D-12 1.13D-07. 2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 1.89D-15 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 737 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.058 -5.346 208.679 20.282 1.068 192.112 415.412 -4.430 359.380 63.915 -11.934 368.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11260.200S 2017-10-15T10:52:43.000+02:00 -18.80277 -18.76483 -18.75733 -18.75711 -10.02606 -9.97654 -9.95660 -9.94819 -9.94385 -9.93245 -9.93001 -9.92923 -9.92907 -9.91600 -9.91395 -9.91395 -9.91344 -9.91252 -9.91193 -9.90702 -9.90607 -9.90306 -9.89355 -9.89333 -1.00091 -0.93949 -0.93196 -0.91956 -0.79652 -0.77602 -0.75465 -0.72940 -0.70012 -0.69739 -0.68293 -0.66802 -0.64560 -0.63434 -0.60940 -0.59705 -0.59488 -0.56537 -0.53768 -0.52843 -0.52546 -0.51691 -0.48141 -0.47822 -0.46125 -0.45676 -0.45301 -0.44566 -0.43728 -0.43378 -0.42260 -0.41923 -0.40957 -0.40301 -0.40021 -0.38995 -0.38688 -0.38048 -0.37398 -0.37224 -0.36459 -0.36365 -0.36138 -0.35740 -0.35033 -0.34690 -0.34335 -0.33431 -0.32817 -0.32434 -0.32157 -0.31462 -0.30988 -0.30466 -0.29959 -0.29825 -0.28719 -0.28179 -0.27394 -0.26168 -0.26098 -0.25823 -0.24693 -0.23067 -0.22667 -0.21954 -0.21370 -0.08725 -0.03945 0.01714 0.03039 0.03391 0.04024 0.04570 0.05799 0.06709 0.07304 0.07569 0.07767 0.08644 0.08943 0.09737 0.10169 0.10449 0.11086 0.11469 0.11600 0.12058 0.12472 0.12822 0.13124 0.13533 0.14071 0.14189 0.14800 0.14998 0.15179 0.15388 0.15711 0.15956 0.16288 0.16794 0.17358 0.17632 0.18100 0.18260 0.18349 0.18636 0.19284 0.19631 0.19680 0.20193 0.20665 0.21743 0.21802 0.22645 0.23573 0.23836 0.24335 0.25235 0.25733 0.26229 0.26328 0.27207 0.27465 0.28294 0.28866 0.29048 0.29955 0.30375 0.30775 0.31403 0.32134 0.32591 0.33821 0.33970 0.34098 0.34614 0.35155 0.35845 0.36661 0.36797 0.37184 0.37812 0.38587 0.38838 0.39707 0.39852 0.40722 0.41018 0.41727 0.42566 0.43261 0.43391 0.44555 0.44887 0.45915 0.46485 0.46839 0.47201 0.48111 0.48536 0.49517 0.50852 0.51529 0.52000 0.52768 0.53100 0.53320 0.54896 0.55613 0.57530 0.58297 0.59728 0.61075 0.62079 0.62904 0.64638 0.65394 0.66257 0.66738 0.68444 0.70289 0.73656 0.75340 0.75804 0.76749 0.77802 0.79547 0.79801 0.80930 0.81260 0.82923 0.84139 0.85518 0.87523 0.88081 0.89287 0.89441 0.90006 0.90881 0.92337 0.94881 0.95151 0.95907 0.96551 0.97206 0.98180 0.98721 0.99638 1.00574 1.01545 1.02289 1.03420 1.04740 1.05690 1.07695 1.07894 1.08211 1.09319 1.10599 1.10865 1.12758 1.14152 1.15388 1.16837 1.18166 1.18509 1.19135 1.20097 1.21757 1.23213 1.23736 1.24428 1.25244 1.26302 1.27762 1.31101 1.31986 1.33231 1.35232 1.36979 1.39970 1.44518 1.48483 1.49856 1.53587 1.56382 1.62916 1.67707 1.72613 1.75985 22.35068 22.40527 22.46307 22.52859 22.55526 22.57107 22.57681 22.59673 22.60827 22.63107 22.64772 22.65122 22.66397 22.67785 22.70422 22.71170 22.71667 22.74007 22.76704 22.77605 41.48944 41.49195 41.52150 41.54924 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 O O O O 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 H -0.432283 -0.447324 -0.219285 -0.209721 -0.137590 0.382358 0.266482 -0.041198 -0.524727 -0.497312 -0.554853 -0.492042 0.359592 -0.837112 -0.440330 -0.461689 -0.782703 -0.376879 -0.528973 -0.545229 0.378247 -0.428315 -0.492783 0.175542 0.201863 0.185593 0.221705 0.200270 0.203325 0.202111 0.217364 0.225781 0.211107 0.209630 0.228157 0.226983 0.226309 0.220626 0.203289 0.220053 0.217087 0.229110 0.219097 0.216446 0.217957 0.237623 0.241040 0.232051 0.218114 0.342749 0.345394 0.241386 0.241727 0.284178 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 O O O O C C C C C C C C C C C C C C C C C C C C -0.089534 -0.101930 -0.219285 -0.209721 0.064273 0.382358 0.266482 0.144395 -0.102752 -0.091875 -0.111709 -0.071305 0.359592 -0.155663 -0.016415 -0.024550 -0.118050 -0.158922 -0.050310 -0.095063 0.378247 0.054798 -0.208604 0.175542 0.00000 1.77372647e+00 3.62895394e-01 3.61688743e-02 2.63058016e+02 -5.34559164e+00 2.08679390e+02 2.02819674e+01 1.06829497e+00 1.92112185e+02 -14.3764 -9.0246 -6.5209 -0.0004 0.0002 0.0005 19.2306 31.5839 35.4963 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2065 31.4576 35.4623 62.1572 68.8174 80.1167 90.1466 96.3071 122.5720 142.8908 158.7456 167.5117 186.1278 197.4622 214.0467 218.8405 224.1371 253.9671 260.6048 271.0421 285.0405 289.9190 299.8770 321.4797 334.5829 340.2718 348.1015 369.7173 380.4670 418.1387 427.0790 430.8397 446.2158 479.5024 493.5867 502.8317 532.7602 556.4093 575.9443 611.3779 638.4130 673.4802 676.0509 696.0409 708.3068 715.8971 751.2641 797.6841 807.4561 830.9878 850.0758 860.7574 872.7104 882.2282 889.7355 906.9344 909.9887 922.0221 933.6971 942.7025 952.0847 956.4992 960.2207 972.6363 980.7550 995.3620 1006.6438 1017.9156 1038.6926 1041.1037 1058.1589 1061.1828 1084.1818 1089.0439 1111.3759 1114.3478 1114.9117 1130.4381 1139.9915 1152.0431 1157.1301 1160.4549 1163.9138 1183.5325 1194.1472 1201.4196 1210.8293 1225.7751 1231.3656 1240.9270 1259.8260 1286.0020 1291.9059 1302.9548 1304.1382 1313.1562 1318.1520 1327.9571 1329.6700 1334.5921 1339.5529 1346.6973 1349.1738 1350.5999 1360.0256 1361.6181 1378.6555 1379.7832 1388.9615 1397.9111 1439.1220 1446.6303 1452.7187 1457.2831 1464.9556 1473.1523 1473.5783 1475.6223 1481.2281 1484.3260 1489.7635 1495.5450 1499.5419 1644.0807 1664.5306 1705.9493 2933.0063 2939.5787 2945.4549 2954.7041 2956.5053 2976.2171 2979.7054 2985.7070 2986.8726 2992.5059 2994.0360 2995.0503 2996.0412 2997.6757 3005.2266 3017.2762 3028.5483 3041.1973 3048.7500 3049.5399 3063.1047 3068.0670 3068.6561 3077.6739 3087.2537 3087.7173 3094.8588 3224.2425 3533.8206 3582.7904 5.5908 4.3030 5.7377 4.1942 3.4106 3.1362 4.1278 2.9581 3.3369 4.3217 3.7007 3.4421 1.2877 2.8910 2.8070 1.8249 1.7940 1.5069 1.8647 2.6485 3.4641 2.0254 2.3300 2.4268 2.7600 2.9791 2.4517 2.5924 3.2010 3.1528 2.4177 3.0764 1.2408 3.5101 4.2130 3.1323 2.3959 3.1728 2.8999 2.7611 5.5423 3.6575 5.1070 3.0757 3.3259 2.1064 1.7639 1.8158 6.2530 2.1034 1.9388 1.7448 1.5391 1.7583 2.3107 2.0619 2.6567 2.6165 2.0386 2.3604 1.7452 4.2402 1.6407 2.6984 2.3187 2.1666 1.8014 2.0073 1.9754 2.0351 2.2058 3.1731 2.3525 4.0381 1.4434 1.9832 1.5728 1.9445 1.7745 1.9186 1.5447 2.0828 1.3702 1.5959 2.0951 1.5566 1.5242 1.5972 1.5335 1.5677 1.4136 1.2361 1.3724 1.4208 1.2376 1.3603 1.5239 1.5207 1.3824 1.3275 1.3168 1.5435 1.4438 1.3224 1.4253 1.2096 1.2526 1.5517 1.2178 1.2052 1.0806 1.0973 1.0854 1.0797 1.0670 1.0784 1.0595 1.0793 1.0770 1.0701 1.0608 1.0542 1.0687 6.8316 7.3501 12.2151 1.0812 1.0801 1.0652 1.0593 1.0597 1.0548 1.0426 1.0411 1.0712 1.0718 1.0808 1.0636 1.0627 1.0597 1.0778 1.0980 1.1023 1.1013 1.1028 1.1019 1.0985 1.0976 1.1056 1.0985 1.0969 1.0921 1.0970 1.0984 1.0656 1.0663 0.0011 0.0025 0.0043 0.0095 0.0095 0.0119 0.0198 0.0162 0.0295 0.0520 0.0549 0.0569 0.0263 0.0664 0.0758 0.0515 0.0531 0.0573 0.0746 0.1146 0.1658 0.1003 0.1235 0.1478 0.1820 0.2032 0.1750 0.2088 0.2730 0.3248 0.2598 0.3365 0.1456 0.4755 0.6047 0.4666 0.4007 0.5787 0.5668 0.6081 1.3309 0.9774 1.3752 0.8779 0.9831 0.6360 0.5866 0.6807 2.4020 0.8558 0.8255 0.7616 0.6906 0.8063 1.0777 0.9992 1.2962 1.3105 1.0471 1.2359 0.9321 2.2856 0.8913 1.5040 1.3141 1.2647 1.0755 1.2254 1.2557 1.2997 1.4552 2.1053 1.6292 2.8217 1.0504 1.4510 1.1519 1.4641 1.3588 1.5003 1.2186 1.6525 1.0936 1.3171 1.7602 1.3238 1.3166 1.4139 1.3700 1.4223 1.3219 1.2045 1.3496 1.4212 1.2401 1.3820 1.5601 1.5800 1.4400 1.3931 1.3922 1.6493 1.5484 1.4212 1.5533 1.3213 1.4027 1.7405 1.3842 1.3877 1.3186 1.3530 1.3496 1.3510 1.3492 1.3789 1.3555 1.3847 1.3922 1.3890 1.3871 1.3892 1.4158 10.8797 11.9985 20.9450 5.4799 5.4991 5.4451 5.4485 5.4572 5.5051 5.4541 5.4680 5.6307 5.6552 5.7085 5.6212 5.6200 5.6105 5.7353 5.8893 5.9567 6.0011 6.0393 6.0374 6.0726 6.0871 6.1339 6.1306 6.1599 6.1345 6.1905 6.7276 7.8403 8.0642 4.4034 0.0103 1.7185 1.0432 2.2315 18.1388 3.3728 0.5287 1.0836 2.0656 11.1142 0.7270 3.6289 8.0515 5.2084 26.9317 10.4902 97.0251 0.1674 8.8631 2.0857 6.3412 2.5132 21.6325 1.6356 0.3544 0.5385 8.2580 2.5515 3.9282 13.5615 7.5263 148.8224 9.5065 8.9550 7.7326 2.8560 5.4002 1.7420 2.2455 0.4479 2.6791 0.7016 17.0826 14.5469 5.8300 1.1079 4.7721 63.5259 0.7978 34.9329 6.5557 27.6376 18.5040 14.0216 3.9371 29.3934 27.7007 15.4664 6.8194 33.3069 22.4692 10.2251 51.8150 34.3200 1.2610 1.1485 5.6148 5.0600 4.7581 10.5915 12.1599 3.8752 84.3259 3.1009 4.5607 4.3530 9.3012 11.1625 7.1226 24.9281 5.4807 8.2133 3.5351 10.4668 0.5915 7.9235 5.5550 5.7005 4.1608 3.7651 0.2346 4.8836 1.3456 3.6803 9.7040 22.2195 0.5380 0.1473 0.5731 0.1978 1.6526 0.6701 20.2582 0.5634 10.1206 7.2411 2.4592 14.4012 30.1182 7.0494 17.2300 11.2943 3.9667 3.0780 11.7358 8.1932 6.3967 11.5794 8.3133 3.5413 8.0274 24.9727 49.8375 7.2932 496.3881 5.5643 36.2211 34.9728 29.6104 24.7952 15.8508 44.2028 11.9462 2.7250 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