Gaussian 09 GINC-KIMIK2079 CBGUSER 000297778 EM64L-G09RevD.01 21-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 375.69669999999974 0 1 AuxInfo=1/0/N:22,23,18,19,27,28,25,26,17,11,16,9,21,24,20,12,14,10,13,6,15,8,7,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,19.3,25.1,26.1/rA:55ClOOO1O1CCCCCCC3C3C3CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s7s8;s6;s8;s4s6s11;s10;s2s13;;s14s15;s15;s8;s8;s5s13s17;s10;s15;s15;s1s21;s21;s24;s25;s26s27;s6;s9;s9;s10;s11;s11;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s3;s22;s22;s22;s23;s23;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23927.inp" -scrdir="/scratch/" chk=000297778.chk nprocshared=4 mem=3GB #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 000297778 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 35 16 16 16 16 12 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 34.9688527 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 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 3 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 5 6 6 6 6 7 8 8 8 8 9 9 10 10 10 11 11 11 13 13 14 15 15 15 15 16 16 17 17 17 18 18 18 19 19 19 21 21 22 22 22 23 23 23 24 25 25 26 26 27 27 28 24 7 14 7 45 12 20 7 10 12 29 9 9 11 18 19 30 31 13 21 32 12 33 34 14 20 16 16 17 22 23 35 36 20 37 38 39 40 41 42 43 44 24 25 46 47 48 49 50 51 26 27 52 28 53 28 54 55 1.7315 1.4668 1.3696 1.4198 0.9806 1.2057 1.212 1.5305 1.5527 1.5302 1.1301 1.5299 1.5485 1.5462 1.5385 1.5353 1.1094 1.1101 1.5029 1.5175 1.1369 1.5097 1.1106 1.108 1.3503 1.4799 1.4926 1.5563 1.5437 1.5369 1.5365 1.1109 1.1089 1.5199 1.1095 1.1097 1.0956 1.0964 1.0948 1.098 1.0954 1.095 1.4043 1.4038 1.0958 1.1033 1.0941 1.095 1.0966 1.0953 1.3962 1.3974 1.0962 1.3972 1.0895 1.3985 1.0886 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 7 7 10 10 12 2 2 2 3 3 6 9 9 9 11 11 18 7 7 7 8 8 30 6 6 6 13 13 21 8 8 8 12 12 33 4 4 6 10 10 14 2 2 13 16 16 16 17 17 22 14 14 14 15 15 35 15 15 15 20 20 37 8 8 8 39 39 40 8 8 8 42 42 43 5 5 13 10 10 24 15 15 15 46 46 47 15 15 15 49 49 50 1 1 21 21 21 27 24 24 28 25 25 28 26 26 27 2 3 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 14 45 10 12 29 12 29 29 3 6 9 6 9 9 11 18 19 18 19 19 8 30 31 30 31 31 13 21 32 21 32 32 12 33 34 33 34 34 6 11 11 14 20 20 13 16 16 17 22 23 22 23 23 15 35 36 35 36 36 20 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 13 17 17 24 25 25 46 47 48 47 48 48 49 50 51 50 51 51 21 26 26 27 52 52 28 53 53 28 54 54 27 55 55 119.6382 111.7176 113.0861 112.0206 106.0413 111.0923 107.838 106.3074 104.2476 115.1052 103.661 105.9284 109.5447 117.573 109.1113 108.8176 110.338 108.9849 109.9533 109.6072 114.4835 109.265 107.8308 109.2059 110.0892 105.5845 111.2433 110.6206 107.9012 112.2047 106.6334 108.0094 112.2142 110.0125 110.5502 109.329 109.4543 105.027 122.6111 122.1764 115.1439 122.4494 117.3657 120.184 124.2861 110.0504 125.6617 108.6381 109.7748 108.906 110.1534 109.589 109.7537 110.2764 109.4941 110.814 110.347 110.7011 105.0912 114.6732 110.2748 110.5161 108.6901 107.6434 104.5167 111.5405 111.2744 112.2779 106.8971 107.3732 107.1919 111.6202 111.7469 111.6893 107.3122 106.8042 107.3896 123.1471 120.2279 116.6133 120.6386 122.091 117.2644 111.4052 111.7315 111.8736 106.8081 107.2889 107.4568 112.1896 111.238 111.6624 107.0429 107.449 106.9737 119.8882 117.5296 122.5823 121.0153 119.6542 119.3293 118.9325 120.4177 120.6493 120.4092 119.7751 119.8154 119.7961 119.9262 120.2773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D171 D172 D173 D174 D175 14 14 14 7 7 45 45 45 10 10 10 12 12 12 29 29 29 7 7 7 12 12 12 29 29 29 7 7 10 10 29 29 2 2 2 3 3 3 6 6 6 11 11 11 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 9 9 9 11 11 11 19 19 19 9 9 9 11 11 11 18 18 18 6 6 21 21 32 32 6 6 13 13 32 32 8 8 33 33 34 34 10 10 20 20 10 10 14 14 2 2 2 13 13 13 17 17 17 22 22 22 23 23 23 16 16 16 22 22 22 23 23 23 16 16 16 17 17 17 23 23 23 16 16 16 17 17 17 22 22 22 15 15 37 37 38 38 10 10 25 25 10 10 24 24 1 1 21 21 21 21 52 52 24 24 53 53 25 25 54 54 2 2 2 2 2 3 3 3 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 7 7 7 14 14 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 21 21 21 21 21 21 12 12 12 12 12 12 14 14 14 14 20 20 20 20 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 3 6 9 13 16 2 6 9 2 3 9 2 3 9 2 3 9 13 21 32 13 21 32 13 21 32 4 11 4 11 4 11 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 12 33 34 12 33 34 12 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 14 20 14 20 14 20 24 25 24 25 24 25 4 6 4 6 4 6 2 16 2 16 5 17 5 17 15 35 36 15 35 36 14 35 36 14 35 36 14 35 36 20 37 38 20 37 38 20 37 38 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 5 13 5 13 5 13 1 26 1 26 27 52 27 52 28 53 28 53 28 54 28 54 27 55 27 55 26 55 26 55 92.2682 -23.3047 -153.0913 3.066 -177.4016 37.5068 159.3565 -72.9017 41.6686 -72.9363 164.2776 -84.7997 160.5953 37.8092 159.6409 45.0359 -77.7502 -39.6718 85.7437 -156.3071 87.2883 -147.2962 -29.347 -156.5903 -31.1748 86.7744 138.2367 -44.7179 10.6947 -172.2599 -106.3658 70.6795 86.0467 -36.7779 -151.0693 -163.157 74.0184 -40.273 -42.2328 -165.0574 80.6512 49.553 172.4095 -72.1022 168.357 -68.7865 46.7018 -71.3514 51.5051 166.9934 -56.4879 -178.4423 66.0123 -175.1874 62.8582 -52.6872 64.6512 -57.3032 -172.8486 59.8765 179.153 -60.6954 178.7597 -61.9639 58.1877 -60.8657 58.4108 178.5624 54.1801 174.3604 -65.3123 -66.2202 53.96 174.2873 173.9962 -65.8236 54.5037 21.612 -158.7168 -102.9153 76.7559 139.0201 -41.3087 74.1618 -106.7575 -160.9669 18.1139 -43.7212 135.3595 -126.8049 56.1355 -4.4617 178.4787 110.0762 -66.9834 -2.7194 177.8213 177.6184 -1.8409 3.4324 -177.8125 -176.8886 1.8665 154.5116 -83.8875 31.5828 -25.9639 95.6369 -148.8927 50.8322 -70.2612 173.8271 -69.6752 169.2314 53.3197 170.1412 49.0478 -66.864 -53.0873 -176.1555 68.7855 67.1856 -55.8826 -170.9416 -171.9677 64.9641 -50.0949 178.6754 59.2955 -61.2356 59.0904 -60.2895 179.1794 -61.6575 178.9626 58.4315 -60.1093 -179.9845 60.5849 58.6055 -61.2698 179.2997 179.694 59.8188 -59.6118 -154.2689 26.9375 -30.3533 150.8531 82.3073 -96.4863 -0.8617 179.1316 -179.9856 0.0077 -179.2407 0.3471 -0.1305 179.4573 -179.8879 0.3799 0.1187 -179.6135 0.1267 179.9467 -179.4624 0.3576 -0.1232 -179.9212 179.6083 -0.1897 0.004 179.8013 -179.816 -0.0187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 25651 NPrTT= 128939 LenC2= 22597 LenP2D= 69493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.25D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00271 0.00281 0.00285 0.00309 0.00459 0.00522 0.00624 0.00658 0.00733 0.00869 0.01087 0.01175 0.01429 0.01500 0.01662 0.01856 0.02048 0.02096 0.02108 0.02115 0.02120 0.02125 0.02132 0.02430 0.02755 0.03018 0.03543 0.03691 0.03749 0.04035 0.04269 0.04534 0.04684 0.04708 0.04742 0.04880 0.04934 0.05150 0.05232 0.05379 0.05388 0.05399 0.05405 0.05427 0.05494 0.05498 0.05540 0.05555 0.05607 0.05729 0.06208 0.06399 0.06710 0.06829 0.07371 0.08360 0.08735 0.08959 0.09240 0.09539 0.09705 0.09967 0.10426 0.11000 0.11125 0.13467 0.13687 0.14038 0.15523 0.15778 0.15877 0.15967 0.15992 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16017 0.16048 0.16250 0.16896 0.17637 0.18451 0.20087 0.20476 0.21550 0.21989 0.23036 0.23643 0.24552 0.24834 0.25017 0.25059 0.25460 0.26308 0.26670 0.26849 0.27257 0.27604 0.28099 0.28396 0.28661 0.28777 0.28800 0.28976 0.29175 0.29671 0.29864 0.30097 0.30708 0.30878 0.31278 0.32253 0.32494 0.32533 0.32591 0.32626 0.32659 0.32672 0.32791 0.32841 0.32984 0.33193 0.33775 0.34014 0.34075 0.34112 0.34150 0.34173 0.34187 0.34219 0.34234 0.34259 0.34268 0.34334 0.34827 0.34959 0.34998 0.35268 0.38283 0.41702 0.41972 0.42853 0.45319 0.45988 0.46282 0.46977 0.48226 0.50958 0.51445 0.88168 1.01042 RFO step: Lambda=-4.22335773D-07. 1 2 3 0.00197494 0.00000178 0.00000000 0.00000100 0.00000030 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 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 3.48339 2.83466 2.64992 2.74031 1.87641 2.37328 2.40035 2.92250 2.93834 2.91931 2.09372 2.90811 2.94705 2.95936 2.92980 2.93164 2.09506 2.09422 2.87114 2.89557 2.09506 2.87707 2.08527 2.09740 2.59643 2.79532 2.85260 2.94215 2.93597 2.93208 2.92569 2.09891 2.09145 2.89552 2.08870 2.09990 2.09066 2.08911 2.09065 2.08246 2.08966 2.08952 2.67268 2.67771 2.08901 2.08747 2.09044 2.09089 2.08959 2.09152 2.65857 2.66292 2.06859 2.66888 2.06701 2.67102 2.06997 2.06969 2.05711 1.89312 1.97671 1.90617 1.83902 1.96758 1.91319 1.85269 1.88017 1.93644 1.84761 1.86093 1.93738 1.99910 1.89652 1.88961 1.95853 1.90249 1.91510 1.90075 2.03870 1.88836 1.84844 1.91071 1.89615 1.87453 1.92796 1.96622 1.84637 2.00556 1.84484 1.86005 1.95030 1.92851 1.89778 1.90412 1.89128 1.89054 2.13693 2.14331 2.00292 2.14364 2.05740 2.07656 2.16058 1.94015 2.18174 1.88583 1.92828 1.90470 1.92573 1.91509 1.90406 1.97157 1.89280 1.89938 1.90861 1.93153 1.85600 2.00392 1.94132 1.90586 1.88440 1.86059 1.86086 1.93391 1.93237 1.94598 1.87945 1.88543 1.88436 1.95932 1.92050 1.92903 1.88780 1.87851 1.88651 2.11048 2.10835 2.06316 2.11730 2.13944 2.02643 1.92750 1.95226 1.93283 1.87904 1.88368 1.88616 1.94257 1.93335 1.93861 1.88232 1.88465 1.87992 2.08910 2.03804 2.15604 2.12836 2.05880 2.09599 2.07277 2.09719 2.11319 2.09649 2.09169 2.09501 2.08625 2.08902 2.10791 1.39614 -0.63469 -2.81332 0.15410 -3.02639 1.09051 -3.11303 -0.92484 0.92946 -1.11319 3.01981 -1.27891 2.96162 0.81144 3.02053 0.97788 -1.17230 -0.72604 1.54307 -2.71457 1.44943 -2.56465 -0.53910 -2.77418 -0.50507 1.52047 2.20409 -0.94516 -0.00948 3.12445 -2.10427 1.02967 1.32446 -0.83989 -2.84527 -2.92327 1.19557 -0.80981 -0.81478 -2.97913 1.29868 0.82920 2.98210 -1.25893 2.89318 -1.23710 0.80505 -1.29172 0.86119 2.90334 -0.91118 -3.03485 1.17561 -2.96701 1.19251 -0.88022 1.23610 -0.88757 -2.96030 1.07499 -3.12401 -1.02571 3.13517 -1.06383 1.03447 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-0.00004 -0.00001 0.00003 -0.00004 0.00001 -0.00004 0.00000 -0.00004 -0.00004 -0.00003 -0.00004 0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00008 -0.00003 0.00029 0.00000 0.00006 -0.00001 -0.00014 -0.00022 -0.00026 0.00007 0.00005 0.00004 -0.00018 0.00024 0.00020 -0.00028 0.00038 -0.00018 0.00013 -0.00027 0.00046 0.00005 -0.00022 0.00006 -0.00027 -0.00013 0.00013 0.00016 -0.00001 -0.00003 -0.00009 -0.00019 0.00015 -0.00007 -0.00004 0.00002 -0.00005 -0.00001 -0.00001 -0.00006 0.00007 0.00003 0.00002 -0.00005 0.00010 -0.00009 -0.00004 0.00006 -0.00001 -0.00011 -0.00002 0.00002 0.00006 -0.00016 0.00007 0.00002 0.00000 0.00003 0.00005 -0.00002 0.00003 0.00013 -0.00006 -0.00001 -0.00009 -0.00005 0.00001 -0.00005 0.00005 0.00001 0.00004 0.00009 -0.00008 -0.00002 0.00001 0.00002 -0.00002 -0.00004 -0.00020 0.00022 0.00003 -0.00008 0.00005 -0.00004 -0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00001 -0.00010 -0.00003 0.00006 0.00006 0.00005 -0.00001 0.00003 -0.00001 -0.00004 0.00001 0.00004 -0.00004 0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00004 0.00000 -0.00007 -0.00001 -0.00038 0.00031 -0.00047 0.00110 0.00107 0.00129 -0.00056 -0.00031 -0.00027 -0.00076 -0.00051 -0.00047 -0.00053 -0.00028 -0.00024 0.00085 0.00106 0.00091 0.00107 0.00128 0.00112 0.00069 0.00089 0.00074 -0.00169 -0.00029 -0.00206 -0.00066 -0.00173 -0.00033 0.00167 0.00121 0.00145 0.00130 0.00084 0.00107 0.00139 0.00093 0.00117 -0.00160 -0.00113 -0.00141 -0.00186 -0.00139 -0.00167 -0.00214 -0.00168 -0.00196 0.00091 0.00083 0.00091 0.00123 0.00115 0.00123 0.00159 0.00151 0.00160 -0.00001 0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00014 -0.00011 -0.00009 0.00093 0.00094 0.00085 0.00033 0.00035 0.00026 0.00063 0.00065 0.00056 -0.00068 -0.00062 -0.00099 -0.00093 -0.00069 -0.00062 -0.00158 -0.00180 -0.00128 -0.00150 -0.00154 -0.00175 0.00152 0.00011 0.00154 0.00013 0.00151 0.00010 0.00006 0.00095 -0.00001 0.00089 0.00044 -0.00004 0.00050 0.00002 -0.00030 -0.00036 -0.00025 -0.00109 -0.00115 -0.00104 0.00045 0.00047 0.00039 0.00045 0.00047 0.00039 0.00045 0.00047 0.00039 0.00037 0.00043 0.00043 0.00038 0.00044 0.00045 0.00046 0.00052 0.00052 0.00055 0.00056 0.00053 0.00049 0.00050 0.00048 0.00044 0.00045 0.00042 0.00051 0.00051 0.00055 0.00053 0.00054 0.00057 0.00055 0.00056 0.00059 -0.00110 -0.00062 -0.00111 -0.00064 -0.00125 -0.00077 -0.00052 -0.00018 -0.00032 0.00002 0.00024 0.00022 0.00003 0.00002 0.00025 0.00028 -0.00008 -0.00005 -0.00003 0.00004 -0.00001 0.00005 0.00009 0.00006 0.00005 0.00003 -0.00004 -0.00001 -0.00010 -0.00008 3.48320 2.83488 2.64986 2.74018 1.87638 2.37330 2.40046 2.92240 2.93831 2.91916 2.09371 2.90816 2.94726 2.95941 2.92978 2.93172 2.09504 2.09421 2.87108 2.89544 2.09508 2.87704 2.08525 2.09739 2.59646 2.79511 2.85257 2.94215 2.93592 2.93220 2.92563 2.09891 2.09141 2.89549 2.08870 2.09988 2.09064 2.08907 2.09064 2.08237 2.08962 2.08948 2.67267 2.67774 2.08897 2.08747 2.09040 2.09089 2.08954 2.09148 2.65854 2.66288 2.06860 2.66891 2.06698 2.67100 2.06996 2.06969 2.05703 1.89309 1.97701 1.90616 1.83908 1.96757 1.91305 1.85247 1.87991 1.93651 1.84766 1.86097 1.93720 1.99934 1.89672 1.88933 1.95892 1.90231 1.91523 1.90048 2.03915 1.88841 1.84822 1.91076 1.89588 1.87440 1.92809 1.96637 1.84635 2.00554 1.84475 1.85986 1.95045 1.92844 1.89774 1.90414 1.89123 1.89053 2.13692 2.14325 2.00299 2.14367 2.05742 2.07650 2.16068 1.94006 2.18170 1.88589 1.92827 1.90458 1.92571 1.91511 1.90412 1.97141 1.89286 1.89940 1.90860 1.93156 1.85605 2.00390 1.94135 1.90600 1.88434 1.86058 1.86078 1.93386 1.93238 1.94593 1.87950 1.88544 1.88441 1.95941 1.92042 1.92901 1.88781 1.87853 1.88649 2.11045 2.10814 2.06338 2.11733 2.13936 2.02648 1.92746 1.95225 1.93287 1.87906 1.88367 1.88617 1.94255 1.93324 1.93858 1.88238 1.88471 1.87996 2.08909 2.03807 2.15602 2.12832 2.05881 2.09603 2.07273 2.09724 2.11318 2.09649 2.09168 2.09502 2.08630 2.08897 2.10791 1.39607 -0.63469 -2.81370 0.15441 -3.02686 1.09161 -3.11196 -0.92355 0.92890 -1.11350 3.01954 -1.27967 2.96111 0.81097 3.02000 0.97760 -1.17255 -0.72518 1.54413 -2.71366 1.45050 -2.56337 -0.53798 -2.77349 -0.50418 1.52121 2.20240 -0.94544 -0.01155 3.12379 -2.10600 1.02934 1.32613 -0.83867 -2.84382 -2.92197 1.19641 -0.80874 -0.81339 -2.97819 1.29985 0.82760 2.98097 -1.26035 2.89133 -1.23849 0.80338 -1.29386 0.85951 2.90138 -0.91027 -3.03402 1.17652 -2.96577 1.19366 -0.87898 1.23769 -0.88606 -2.95870 1.07497 -3.12400 -1.02567 3.13514 -1.06383 1.03450 -1.05916 1.02505 3.12338 1.09440 -3.08534 -1.00319 -1.01643 1.08701 -3.11403 -3.09727 -0.99383 1.08832 0.24391 -2.78287 -2.00440 1.25200 2.23341 -0.79337 1.29180 -1.85579 -2.76226 0.37334 -0.72549 2.41011 -2.11563 1.03225 0.02207 -3.11324 2.07693 -1.05838 0.05285 -3.04356 3.07844 -0.01798 -0.08690 3.00217 -3.11823 -0.02916 2.76587 -1.39879 0.61340 -0.41598 1.70254 -2.56845 0.83394 -1.27566 2.96850 -1.27427 2.89931 0.86029 2.91545 0.80585 -1.23318 -0.89999 -3.04621 1.18799 1.20982 -0.93640 -2.98538 -2.97482 1.16214 -0.88684 3.12519 1.03276 -1.07239 1.04089 -1.05155 3.12649 -1.06425 3.12650 1.02135 -1.04783 3.14126 1.05282 1.01545 -1.07865 3.11609 3.12707 1.03297 -1.05547 -2.67688 0.51717 -0.50037 2.69368 1.49327 -1.59587 -0.00745 3.12931 3.13977 -0.00665 -3.12746 0.02181 0.00843 -3.12549 3.13812 0.00510 0.00123 -3.13180 -0.00490 3.13505 3.12886 -0.01437 0.00273 -3.13495 3.13567 -0.00201 -0.00094 3.13669 -3.14089 -0.00326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000021 0.009335 0.001975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.690268e-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 R57 R58 1 2 2 3 3 4 5 6 6 6 6 7 8 8 8 8 9 9 10 10 10 11 11 11 13 13 14 15 15 15 15 16 16 17 17 17 18 18 18 19 19 19 21 21 22 22 22 23 23 23 24 25 25 26 26 27 27 28 24 7 14 7 45 12 20 7 10 12 29 9 9 11 18 19 30 31 13 21 32 12 33 34 14 20 16 16 17 22 23 35 36 20 37 38 39 40 41 42 43 44 24 25 46 47 48 49 50 51 26 27 52 28 53 28 54 55 1.8433 1.5 1.4023 1.4501 0.993 1.2559 1.2702 1.5465 1.5549 1.5448 1.108 1.5389 1.5595 1.566 1.5504 1.5514 1.1087 1.1082 1.5193 1.5323 1.1087 1.5225 1.1035 1.1099 1.374 1.4792 1.5095 1.5569 1.5536 1.5516 1.5482 1.1107 1.1067 1.5322 1.1053 1.1112 1.1063 1.1055 1.1063 1.102 1.1058 1.1057 1.4143 1.417 1.1055 1.1046 1.1062 1.1065 1.1058 1.1068 1.4069 1.4092 1.0946 1.4123 1.0938 1.4134 1.0954 1.0952 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 7 7 10 10 12 2 2 2 3 3 6 9 9 9 11 11 18 7 7 7 8 8 30 6 6 6 13 13 21 8 8 8 12 12 33 4 4 6 10 10 14 2 2 13 16 16 16 17 17 22 14 14 14 15 15 35 15 15 15 20 20 37 8 8 8 39 39 40 8 8 8 42 42 43 5 5 13 10 10 24 15 15 15 46 46 47 15 15 15 49 49 50 1 1 21 21 21 27 24 24 28 25 25 28 26 26 27 2 3 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 14 45 10 12 29 12 29 29 3 6 9 6 9 9 11 18 19 18 19 19 8 30 31 30 31 31 13 21 32 21 32 32 12 33 34 33 34 34 6 11 11 14 20 20 13 16 16 17 22 23 22 23 23 15 35 36 35 36 36 20 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 13 17 17 24 25 25 46 47 48 47 48 48 49 50 51 50 51 51 21 26 26 27 52 52 28 53 53 28 54 54 27 55 55 117.8637 108.4675 113.2573 109.2154 105.3679 112.7343 109.618 106.1515 107.7261 110.9499 105.8601 106.6232 111.0035 114.5397 108.6626 108.2667 112.2158 109.0045 109.7273 108.9052 116.8086 108.1949 105.9076 109.4755 108.6414 107.4025 110.4639 112.6558 105.789 114.9104 105.7013 106.5731 111.744 110.4952 108.735 109.0982 108.3621 108.32 122.437 122.8026 114.7588 122.8215 117.8801 118.9779 123.7923 111.1623 125.0044 108.0499 110.4825 109.1312 110.3361 109.7268 109.0945 112.9625 108.4493 108.8263 109.3551 110.6687 106.3411 114.8163 111.2295 109.1979 107.9681 106.604 106.6197 110.8049 110.7166 111.4967 107.6847 108.027 107.966 112.2608 110.0365 110.5254 108.1627 107.6307 108.0889 120.9219 120.7994 118.2104 121.3124 122.5808 116.106 110.4375 111.8564 110.7429 107.6612 107.9267 108.0691 111.301 110.7725 111.0742 107.849 107.9827 107.7112 119.6966 116.7711 123.5317 121.9463 117.9608 120.0915 118.7609 120.1603 121.077 120.1199 119.8449 120.0352 119.5335 119.6918 120.7744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D170 D171 D172 D173 D174 14 14 14 7 7 45 45 45 10 10 10 12 12 12 29 29 29 7 7 7 12 12 12 29 29 29 7 7 10 10 29 29 2 2 2 3 3 3 6 6 6 11 11 11 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 9 9 9 11 11 11 19 19 19 9 9 9 11 11 11 18 18 18 6 6 21 21 32 32 6 6 13 13 32 32 8 8 33 33 34 34 10 10 20 20 10 10 14 14 2 2 2 13 13 13 17 17 17 22 22 22 23 23 23 16 16 16 22 22 22 23 23 23 16 16 16 17 17 17 23 23 23 16 16 16 17 17 17 22 22 22 15 15 37 37 38 38 10 10 25 25 10 10 24 24 1 1 21 21 21 21 52 52 24 24 53 53 25 25 54 2 2 2 2 2 3 3 3 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 7 7 7 14 14 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 21 21 21 21 21 21 12 12 12 12 12 12 14 14 14 14 20 20 20 20 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 3 6 9 13 16 2 6 9 2 3 9 2 3 9 2 3 9 13 21 32 13 21 32 13 21 32 4 11 4 11 4 11 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 12 33 34 12 33 34 12 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 14 20 14 20 14 20 24 25 24 25 24 25 4 6 4 6 4 6 2 16 2 16 5 17 5 17 15 35 36 15 35 36 14 35 36 14 35 36 14 35 36 20 37 38 20 37 38 20 37 38 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 5 13 5 13 5 13 1 26 1 26 27 52 27 52 28 53 28 53 28 54 28 54 27 55 27 55 26 55 26 79.9929 -36.3648 -161.1915 8.8291 -173.3996 62.4815 -178.3634 -52.9893 53.2543 -63.7812 173.0225 -73.2762 169.6883 46.4919 173.0638 56.0283 -67.168 -41.5988 88.4114 -155.5334 83.0462 -146.9436 -30.8884 -158.9487 -28.9385 87.1167 126.2853 -54.1535 -0.5433 179.0179 -120.5657 58.9955 75.886 -48.1219 -163.0218 -167.4909 68.5012 -46.3988 -46.6834 -170.6913 74.4087 47.5094 170.8619 -72.1315 165.7672 -70.8804 46.1262 -74.0101 49.3423 166.349 -52.2067 -173.8841 67.3576 -169.997 68.3256 -50.4327 70.8232 -50.8542 -169.6125 61.5922 -178.9927 -58.7688 179.6319 -60.953 59.2709 -60.6776 58.7375 178.9614 62.6515 -176.8312 -57.5277 -58.2562 62.2611 -178.4354 -177.497 -56.9797 62.3238 14.014 -159.4115 -114.7868 71.7878 128.0043 -45.4212 74.1057 -106.2257 -158.1922 21.4763 -41.4792 138.1894 -121.3034 59.1372 1.1764 -178.3831 118.9127 -60.6467 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.00181 0.00436 -0.00160 0.01444 0.00015 0.00059 -0.00051 0.00061 0.00022 0.00008 -0.00002 0.00006 0.00003 0.00002 -0.00020 -0.00043 0.00029 0.00012 -0.00032 -0.00012 -0.00032 0.00021 0.00079 -0.00110 0.00019 -0.00016 -0.00012 0.00034 0.00231 0.00200 0.00160 -0.00148 -0.00003 -0.00008 0.00011 -0.00001 -0.00005 0.00224 -0.00054 -0.00006 -0.00006 0.00088 -0.00082 -0.00121 -0.00055 0.00045 0.00283 -0.00287 0.00797 0.00468 -0.00119 0.00572 0.00282 -0.00378 -0.00127 -0.00240 -0.00097 -0.00003 -0.00170 -0.00317 -0.00167 0.00275 0.00066 -0.00274 -0.00287 0.00240 -0.00221 0.01569 -0.05441 0.00958 0.00162 -0.03399 -0.03944 -0.00253 -0.02535 -0.01294 -0.03415 0.02439 -0.02254 0.00778 0.02694 0.04925 -0.01446 -0.01330 0.03081 0.08600 0.04846 -0.00169 0.03399 -0.06255 0.01478 -0.03864 -0.03613 -0.01179 0.00808 0.00270 0.04699 -0.03951 -0.05847 -0.03366 0.09311 -0.02225 0.01551 -0.01731 -0.00054 0.00141 -0.00984 -0.00866 0.00764 -0.06881 -0.00831 0.00488 -0.00189 0.00680 -0.00137 -0.00610 -0.00971 0.00774 0.00768 0.00349 -0.13909 -0.13111 0.02149 -0.05522 0.03002 -0.01418 -0.21264 -0.00648 0.06761 -0.00428 0.02803 0.01700 0.03418 -0.00370 -0.27040 0.23963 -0.33429 0.35438 -0.78108 -0.21250 -0.10929 -0.05807 -0.14959 -0.23310 -0.06444 0.03811 0.16100 0.04070 -0.12282 0.05926 -0.00435 -0.27402 0.05361 -0.04404 -0.01246 -0.10966 0.05181 0.28384 0.15146 0.20742 -0.70588 -0.22379 0.04538 -0.41798 0.11864 0.57681 -0.01515 -0.28835 0.02519 0.12324 0.09729 0.13842 0.11640 0.19084 0.58503 -0.00090 -0.12097 0.11656 0.14241 0.00620 -0.21915 -0.02062 -0.27149 -0.19417 0.29079 -0.01864 0.21894 0.04755 0.05348 0.16630 0.70026 -0.33863 -0.25266 -2.25372 1.21778 0.53312 -0.68911 -0.99662 0.08502 -0.32627 -0.11771 0.13775 -0.49711 -0.81433 -0.13247 0.34716 -0.11533 0.09973 0.38168 -0.24767 -0.28100 -0.26003 0.17585 0.11341 -0.05863 0.58688 0.44089 0.00219 0.48400 -0.52530 0.02632 -0.10700 -0.55354 0.25661 0.40677 0.01788 -1.20768 -0.48688 -0.37400 -0.39099 0.15728 -0.95883 0.16657 -0.30774 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-0.03273 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 3.1984 -2.7052 5.9534 7.2795 -162.0104 -160.6974 -182.8517 2.1499 -6.2727 0.7279 6.5094 7.8224 -14.3319 2.1499 -6.2727 0.7279 16.3166 -55.1533 74.4060 -35.2490 7.4897 42.8961 -2.6738 -31.9045 1.0416 -5.1418 -6026.6424 -5365.1474 -1736.9309 -61.1480 -78.8650 -109.1153 169.9238 56.9658 122.9266 -1813.5839 -1333.6304 -1218.1742 82.5891 -4.1438 -41.7677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.69669999999974 AuxInfo=1/0/N:22,23,18,19,27,28,25,26,17,11,16,9,21,24,20,12,14,10,13,6,15,8,7,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,19.3,25.1,26.1/rA:55ClOOO1O1CCCCCCC3C3C3CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s7s8;s6;s8;s4s6s11;s10;s2s13;;s14s15;s15;s8;s8;s5s13s17;s10;s15;s15;s1s21;s21;s24;s25;s26s27;s6;s9;s9;s10;s11;s11;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s3;s22;s22;s22;s23;s23;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1799124 0.1756711 0.1132167 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= 327 328 329 330 330 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 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= 25651 NPrTT= 128939 LenC2= 22404 LenP2D= 68523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.87D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 330 331 332 332 332 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1651.29111321756 -1651.30203831569 -0.010925098122 -1651.71933961302 -0.417301297336 -1651.47830335591 0.241036257108 -1651.91988677371 -0.441583417796 -1651.94225783511 -0.022371061399 -1651.94713113378 -0.004873298672 -1651.94778628228 -0.000655148493 -1651.94780739405 -0.000021111777 -1651.94781455103 -0.000007156979 -1651.94801221753 -0.000197666494 -1651.94802612029 -0.000013902761 -1651.94802450904 0.000001611247 -1651.94802634979 -0.000001840751 -1651.94802641542 -0.000000065633 -1651.94802641708 -0.000000001657 -1651.94802641725 -0.000000000171 -1651.94802641743 -0.000000000178 -1651.94802641734 0.000000000092 -1651.94802642 19 1.646229506993e+03 -1.002168063035e+04 3.648686736836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373656 IEndB= 373656 NGot= 402653184 MDV= 402413475 LenX= 402413475 LenY= 402296070 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. 1.25836669e+00 -1.06429789e+00 2.34225028e+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 17 8 8 8 8 6 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 0.025426770 0.021166978 -0.033623009 0.011056612 -0.008392813 0.000414424 -0.018881540 0.025191391 0.011128819 -0.021470751 -0.014188436 -0.073920882 -0.040780361 0.046845249 -0.054584945 -0.004129479 0.008231459 -0.004211071 0.009410799 0.000862379 0.014943021 0.004466734 0.002711324 0.006405900 0.009482755 0.006391358 -0.000019935 0.000638526 0.004791654 -0.012227626 0.012873384 0.003281950 -0.006320327 0.021344243 0.015579440 0.059719639 -0.008906264 0.009165789 -0.012680093 0.001554250 -0.015813441 0.004918659 0.006709547 -0.006255692 -0.000914955 -0.005052039 -0.010008787 -0.003166345 -0.004301610 -0.010537996 -0.001422193 0.002152949 -0.001252426 -0.001032171 -0.003232068 -0.004380618 -0.004581586 0.037253560 -0.041038315 0.049364913 -0.001047666 -0.004548967 -0.003369799 -0.002808276 0.005460418 0.001080199 -0.002916623 -0.001243534 0.000487126 -0.016671327 -0.011749347 0.020889779 -0.001157708 -0.004693813 0.002817298 -0.002683385 0.006262060 0.000452793 -0.004511340 -0.005567896 0.006710947 -0.006802944 0.005246795 0.004536440 0.004270000 -0.012701543 -0.001515701 -0.003432447 -0.000268080 -0.001293806 -0.001333664 0.000562590 -0.004123227 0.003275098 -0.001702428 0.016180249 -0.003808344 -0.001699517 0.001209917 -0.002408442 0.000831895 0.004376853 -0.001378427 -0.000026035 -0.001459873 -0.001145652 0.003391689 -0.000722485 0.001057167 0.002748524 0.000843873 0.003068524 -0.000069073 0.000919872 0.000879481 -0.004766565 0.005549305 0.003363233 -0.001221125 -0.005647543 -0.001270370 0.007425775 0.002194399 -0.002064434 -0.001450347 -0.001715947 0.004597934 0.001067037 -0.005491448 0.002304030 -0.002875931 0.006158860 0.003850670 -0.006239531 0.005320983 -0.005757272 -0.002515012 -0.002527187 -0.000736707 -0.004280410 -0.000014455 0.002984061 -0.003639417 0.006745287 0.005207415 -0.001496946 -0.005417085 -0.006369437 -0.000990249 -0.001316992 0.002203274 -0.001801923 0.007261546 0.001772533 0.006262937 -0.001198671 0.000147464 0.003067432 -0.001420776 -0.002929154 -0.002041714 0.003464820 -0.003363281 0.002911804 0.001844206 0.073920882 0.013665654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1651.97799830218 -1651.97803153400 -0.000033231815 -1651.97802790744 0.000003626560 -1651.97803203867 -0.000004131234 -1651.97803214076 -0.000000102085 -1651.97803215301 -0.000000012255 -1651.97803215774 -0.000000004729 -1651.97803215778 -0.000000000038 -1651.97803215792 -0.000000000138 -1651.97803215782 0.000000000096 -1651.97803216 10 1.644735429036e+03 -9.915109736485e+03 3.596498278182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373656 IEndB= 373656 NGot= 402653184 MDV= 402413475 LenX= 402413475 LenY= 402296070 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -100.694997 -18.812830 -18.789561 -18.766219 -18.732740 -10.035747 -9.997483 -9.981825 -9.971670 -9.955651 -9.940581 -9.930483 -9.928568 -9.920868 -9.920483 -9.919482 -9.914820 -9.912807 -9.910713 -9.909547 -9.906839 -9.902820 -9.901852 -9.899221 -9.897094 -9.890898 -9.890054 -9.888445 -9.174009 -6.999383 -6.986295 -6.985896 -1.007511 -0.962404 -0.947921 -0.927442 -0.803421 -0.785663 -0.776217 -0.753527 -0.747459 -0.721892 -0.687153 -0.680247 -0.661953 -0.660456 -0.651169 -0.631426 -0.628722 -0.623478 -0.595883 -0.583378 -0.551067 -0.543138 -0.527632 -0.515131 -0.510259 -0.486852 -0.469501 -0.461854 -0.459865 -0.447316 -0.431921 -0.428577 -0.422054 -0.420899 -0.412022 -0.410069 -0.400067 -0.398356 -0.396806 -0.387385 -0.382412 -0.373960 -0.372079 -0.367638 -0.362962 -0.357438 -0.350566 -0.349310 -0.348003 -0.341643 -0.340536 -0.336761 -0.335454 -0.333398 -0.328646 -0.323680 -0.319765 -0.313867 -0.309230 -0.305402 -0.302304 -0.299108 -0.293731 -0.290311 -0.287896 -0.282937 -0.280058 -0.277378 -0.261135 -0.258465 -0.222184 -0.213377 -0.207715 -0.204432 -0.183878 -0.076518 -0.074296 -0.035320 -0.033855 -0.011121 0.019727 0.028976 0.042109 0.058776 0.064225 0.083753 0.085396 0.091244 0.095606 0.107004 0.107586 0.111916 0.113470 0.119261 0.120282 0.124540 0.126819 0.131011 0.132815 0.135141 0.136402 0.143473 0.144718 0.145837 0.148148 0.150712 0.150973 0.158826 0.160490 0.161544 0.167060 0.172224 0.177475 0.179734 0.183858 0.185412 0.188482 0.198885 0.203624 0.208235 0.213591 0.215513 0.222519 0.225518 0.227416 0.232376 0.239020 0.240743 0.245426 0.248508 0.252689 0.261666 0.267004 0.269231 0.274159 0.277487 0.287010 0.291959 0.296432 0.304340 0.311963 0.313516 0.319742 0.326241 0.329845 0.337805 0.340732 0.345068 0.346820 0.348728 0.352695 0.358185 0.363486 0.365277 0.366845 0.370380 0.374789 0.383064 0.388439 0.390601 0.397847 0.400274 0.404389 0.411928 0.415505 0.421665 0.423333 0.426191 0.432014 0.442335 0.447777 0.451726 0.455777 0.463502 0.471804 0.486806 0.493117 0.498668 0.502123 0.505532 0.509195 0.515243 0.520340 0.523401 0.528187 0.535629 0.543964 0.552588 0.554695 0.557821 0.568115 0.577411 0.586900 0.598166 0.612474 0.614924 0.634238 0.641077 0.646107 0.655077 0.674509 0.683190 0.694801 0.698488 0.726415 0.737740 0.751581 0.758382 0.767149 0.780839 0.787511 0.805923 0.813426 0.821161 0.834200 0.838387 0.845706 0.872564 0.888773 0.899445 0.909161 0.919043 0.922990 0.928440 0.930858 0.936809 0.943475 0.946301 0.958444 0.964720 0.976075 0.988651 0.989544 0.995234 1.018290 1.025262 1.036621 1.052748 1.060534 1.067093 1.077321 1.084806 1.094637 1.115217 1.122189 1.127491 1.133974 1.134595 1.148212 1.153172 1.159121 1.168889 1.172919 1.175111 1.189336 1.207119 1.222071 1.241670 1.249714 1.262182 1.274301 1.280488 1.287350 1.297966 1.312476 1.355863 1.395912 1.410587 1.427849 1.457128 1.474572 1.497641 1.544364 1.561651 1.709468 1.757705 1.823189 1.921192 5.903309 5.926920 5.962355 8.874532 22.321418 22.413538 22.457426 22.541225 22.543156 22.556609 22.565139 22.584360 22.598644 22.631496 22.640266 22.649081 22.652897 22.659982 22.673590 22.676265 22.680919 22.685916 22.693499 22.723999 22.748843 22.784605 22.800179 41.539428 41.562918 41.576180 41.612487 217.782359 137.016851 29.114472 29.116020 29.116513 29.116774 15.960898 15.955343 15.954677 15.955060 15.954896 15.960957 15.953830 15.960717 15.954884 15.954060 15.955350 15.955125 15.954500 15.951700 15.954451 15.956000 15.955378 15.953809 15.956155 15.954835 15.956225 15.956030 15.956146 21.398192 20.479683 20.497122 20.497249 2.385061 2.644781 2.677045 2.603554 1.826748 1.441289 1.516618 1.867567 1.908609 1.599217 1.598718 1.611314 1.688509 1.701647 1.616476 1.443774 1.330690 1.339063 1.581263 1.671336 1.647750 1.507025 1.594641 1.603695 1.515340 1.495572 1.356868 1.478655 1.270415 1.286616 1.158878 1.215629 1.150570 1.248687 1.227755 1.217688 1.339374 1.205092 1.284643 1.224594 1.366253 1.701531 1.611820 1.577091 1.652899 1.258173 1.429606 1.456636 1.714295 1.276949 1.295818 1.182905 1.340178 1.460855 1.443956 1.435049 1.480583 1.500770 1.537684 1.503399 1.403422 1.466368 1.486050 1.647857 1.552053 1.553559 1.749722 1.889289 2.344758 2.279436 1.507868 1.662735 1.784886 2.063177 2.333422 2.072662 1.981305 1.465246 1.528171 2.603145 1.800323 1.524347 2.193689 1.300073 1.135029 1.403958 1.226316 1.258195 1.616006 1.391742 1.303947 1.220811 1.582977 1.341769 1.258803 1.458419 1.564126 1.375164 1.354084 1.342823 1.227227 1.219211 1.273518 1.308560 1.172579 1.142505 1.290619 1.174239 1.541259 1.359819 1.528918 1.550856 1.211304 1.524724 1.344370 1.403165 1.369984 1.423288 1.458220 1.676000 1.490111 1.484735 1.447603 1.569150 1.530424 1.732170 1.560947 1.556130 1.758681 1.481597 1.368204 1.500785 1.338659 1.598731 1.683111 1.484015 1.652089 1.446050 2.125594 1.664283 1.584931 1.903069 1.728360 1.714390 1.938467 1.646825 1.713261 1.847902 1.625439 1.557601 1.684669 1.927008 1.704236 1.887143 2.034949 1.760129 1.608632 1.736081 2.150437 1.645583 1.873317 2.442376 2.275114 2.226665 2.177372 2.450516 2.116405 1.810825 1.935424 2.183907 2.194239 2.066297 2.031892 1.947684 2.119501 1.999871 2.054423 2.140892 2.341186 2.236277 2.147228 2.093722 2.441831 2.044813 2.107055 2.235194 2.003206 2.778479 2.328674 2.614562 2.170976 2.003607 2.167996 1.917205 2.626817 2.142260 2.764314 2.166425 2.215809 2.041753 2.148178 2.560629 2.250740 2.622786 2.459913 2.512124 2.481575 2.454924 2.332120 2.650263 2.676111 2.713490 2.832134 2.675108 2.785778 2.869807 2.687670 2.777184 2.548352 2.614590 2.675726 2.764502 2.902544 2.883797 2.967557 2.947678 2.867879 2.949985 3.132494 3.074777 2.921666 2.935803 2.973960 2.940905 2.796016 2.852498 2.929208 2.805850 2.742898 2.692217 2.734300 2.955858 2.871907 2.941098 2.763830 2.745723 2.760795 2.716675 2.939938 2.950752 2.702132 2.816902 2.768815 2.845731 2.774494 2.806856 3.177811 3.276136 2.927928 2.795000 2.777822 2.924850 2.983669 3.091968 3.040810 3.036241 3.035292 2.944439 2.884841 3.223825 3.005335 3.319713 3.037915 3.339464 5.108410 5.190396 5.346599 5.414887 16.517585 16.580826 16.510784 34.887574 57.409370 57.414990 57.412970 57.410573 57.409774 57.405047 57.410435 57.405692 57.412994 57.393454 57.399921 57.388737 57.394010 57.389536 57.394240 57.394788 57.392900 57.388768 57.395616 57.401303 57.405546 57.394258 57.386629 105.843023 105.843662 105.841303 105.839520 561.991417 1.644735429036D+03 PT14880.600S 2018-04-21T11:24:18.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97453 1.00929 1.08662 0.92845 1.79668 1.79940 1.79297 0.22751 0.22715 0.22785 0.84912 0.88570 0.80169 0.82763 0.86222 0.74931 1.13231 0.85925 0.94229 0.91381 1.16642 1.07078 1.21631 0.31897 0.22906 0.39217 1.13225 0.85945 0.93742 0.92268 1.26343 1.19665 1.01651 0.44928 0.40716 0.22717 1.13246 0.85917 0.97695 0.83916 1.33944 0.94927 1.11511 0.39643 0.32604 0.19569 1.13243 0.85921 0.97266 0.84306 1.09879 1.26786 1.04273 0.30981 0.35833 0.27342 1.17423 0.81383 0.71600 0.66588 0.87464 0.91279 0.87319 0.02727 0.21862 -0.00703 1.17457 0.81363 0.76224 0.47080 0.90106 0.70603 0.84535 0.04110 0.10478 0.06871 1.17435 0.81405 0.72705 0.46645 0.86661 0.86278 0.84725 -0.02647 -0.06566 -0.02941 1.17426 0.81402 0.72019 0.67574 0.85248 0.93751 0.88929 0.06071 0.23821 0.16981 1.17420 0.81386 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97475 1.00988 1.08631 0.93291 1.79607 1.80031 1.79116 0.22806 0.22752 0.22850 0.83524 0.89180 0.77240 0.85782 0.91661 0.76228 1.13238 0.85922 0.94462 0.92962 1.13551 1.05591 1.22927 0.31812 0.23845 0.40937 1.13235 0.85934 0.94490 0.93452 1.21960 1.24771 0.97527 0.43128 0.44745 0.20668 1.13255 0.85911 0.98010 0.86224 1.32772 0.95481 1.08029 0.40978 0.32478 0.23604 1.13254 0.85913 0.97525 0.87266 1.10130 1.24516 1.01819 0.31931 0.36247 0.32124 1.17426 0.81385 0.71790 0.66491 0.87230 0.92057 0.85996 0.02129 0.22059 0.00576 1.17465 0.81367 0.75751 0.49533 0.88780 0.70084 0.83178 0.04211 0.12644 0.05232 1.17441 0.81404 0.72661 0.48627 0.85499 0.86342 0.83339 -0.02151 -0.05029 -0.01073 1.17427 0.81403 0.71995 0.68185 0.84893 0.93337 0.89113 0.06694 0.21158 0.19124 1.17421 0.81384 0.71197 0.71548 0.84350 0.86051 0.95610 0.01426 0.01494 0.18457 1.17426 0.81404 0.72197 0.69930 0.87213 0.90214 0.90997 0.12209 0.19625 0.17371 1.17467 0.81373 0.79025 0.37660 0.92406 0.66975 0.84376 0.04994 0.14328 0.06274 1.17426 0.81377 0.73693 0.43276 0.88042 0.89527 0.85238 0.05744 -0.06874 0.16009 1.17451 0.81366 0.76898 0.40304 0.77650 0.93063 0.79141 0.07590 -0.07759 0.11965 1.17439 0.81406 0.72499 0.48734 0.83845 0.86454 0.85602 -0.01828 -0.02720 -0.03743 1.17424 0.81406 0.72090 0.68766 0.89350 0.85798 0.93504 0.11248 0.11093 0.25664 1.17427 0.81405 0.72161 0.68014 0.93058 0.86709 0.88302 0.25198 0.10424 0.11937 1.17427 0.81424 0.72506 0.71457 0.87439 0.91090 0.91726 0.15528 0.21909 0.22563 1.17425 0.81425 0.72311 0.71357 0.93104 0.85995 0.91796 0.23255 0.13682 0.21232 1.17460 0.81368 0.78596 0.38432 0.81393 0.90540 0.74923 0.14807 0.06074 0.15423 1.17439 0.81377 0.75567 0.38763 0.85096 0.87880 0.85241 0.01455 -0.29058 -0.10287 1.17425 0.81424 0.72245 0.71951 0.90091 0.92262 0.88207 0.19991 0.22252 0.17482 1.17427 0.81424 0.72427 0.71769 0.92143 0.86333 0.91762 0.24168 0.13904 0.22854 1.17449 0.81375 0.73885 0.77648 0.83030 0.92419 0.77586 0.15878 0.07981 0.10669 1.17438 0.81392 0.75534 0.55701 0.84113 0.92923 0.84308 0.10503 0.18040 0.13833 1.17437 0.81405 0.75299 0.52438 0.83884 0.92517 0.85508 0.09467 0.15924 0.11540 1.17439 0.81413 0.75339 0.52588 0.85174 0.89977 0.86072 0.17444 0.00411 0.20118 1.17441 0.81416 0.75459 0.53996 0.84986 0.91017 0.84483 0.17984 0.05598 0.11631 0.50501 0.19983 0.50974 0.27129 0.50870 0.26288 0.49853 0.19144 0.50916 0.24098 0.50745 0.26275 0.50758 0.25292 0.50920 0.25764 0.50860 0.24924 0.50641 0.25525 0.51024 0.27183 0.51010 0.26651 0.51151 0.27520 0.51209 0.23500 0.51066 0.27916 0.51100 0.28176 0.48339 0.16272 0.51048 0.26925 0.51292 0.25812 0.51128 0.28018 0.51103 0.27542 0.51029 0.26663 0.51058 0.27537 0.51621 0.25880 0.51234 0.23734 0.51618 0.25880 0.51543 0.25424 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 Cl O O O O C 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 -0.079468 -0.252463 -0.399112 -0.167426 -0.207235 -0.271367 0.117556 0.329395 -0.533303 -0.289383 -0.585885 0.151217 0.065421 0.223321 0.323125 -0.563448 -0.546353 -0.730670 -0.715814 0.009826 0.665265 -0.733304 -0.742116 -0.379203 -0.337860 -0.254196 -0.259748 -0.240101 0.295153 0.218975 0.228424 0.310026 0.249862 0.229798 0.239491 0.233163 0.242162 0.238339 0.217931 0.223395 0.213286 0.252905 0.210182 0.207244 0.353891 0.220269 0.228960 0.208536 0.213559 0.223073 0.214049 0.224993 0.250315 0.225024 0.230327 0.00000 1.66002460e+00 -9.00676255e-01 2.45619007e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2194 -2.2893 6.2430 7.8752 -162.7893 -160.0598 -179.8040 3.8206 -5.2415 2.0536 4.7617 7.4912 -12.2529 3.8206 -5.2415 2.0536 43.5748 -56.0641 72.6454 -40.9891 12.1759 48.4461 5.2883 -26.5147 3.9802 -10.4500 -6185.1212 -5808.3040 -1686.8704 -36.7452 -133.2531 -98.4816 158.6274 51.0471 111.9786 -1901.1737 -1339.4967 -1296.0393 82.1741 -18.9575 -19.1249 0 -1651.9780322 4.531E-9 3.612E-5 3.5402444,5.5695233,-9.1097677,2.8405261,-3.8969039,1.5267826 C01 [X(C23H27Cl1O4)] 1.6600246 -0.9006763 2.4561901 @ -0.000009380 -0.000004455 0.000024857 -0.000093645 -0.000109343 0.000014595 0.000045500 -0.000050589 0.000022225 0.000009960 -0.000033140 0.000031716 -0.000040187 0.000043622 -0.000096331 -0.000014671 -0.000051903 0.000037681 0.000015924 0.000150100 0.000006278 0.000033035 0.000002470 -0.000033893 -0.000041735 -0.000026447 0.000042144 -0.000014323 0.000047974 -0.000003231 -0.000006936 -0.000015547 -0.000002152 -0.000039622 0.000132685 -0.000024221 -0.000036656 0.000003007 -0.000109815 -0.000012944 0.000019272 0.000126458 -0.000018424 -0.000032517 -0.000024386 0.000054227 -0.000021231 -0.000001113 0.000010873 -0.000001660 -0.000027363 -0.000010335 -0.000007390 -0.000017568 0.000052299 -0.000020114 -0.000021425 0.000055008 -0.000030498 0.000203637 0.000038346 -0.000000700 -0.000056537 -0.000008853 0.000007269 0.000026280 0.000023666 0.000010290 0.000005165 0.000017940 -0.000009904 -0.000043087 -0.000041965 -0.000010405 0.000003202 0.000026081 0.000046768 -0.000037707 0.000006947 -0.000013917 -0.000014107 -0.000017165 -0.000010021 0.000023168 -0.000003573 -0.000040471 -0.000036454 -0.000002852 0.000015178 0.000015759 -0.000001465 -0.000010474 0.000008300 -0.000019209 -0.000014298 0.000025506 0.000005688 0.000002564 -0.000007550 0.000014858 -0.000007372 -0.000008144 -0.000003392 -0.000007846 -0.000013745 0.000008901 0.000015417 -0.000015194 -0.000001523 0.000006407 -0.000007222 -0.000008884 -0.000011095 -0.000002375 -0.000004972 -0.000006782 0.000003451 -0.000008774 0.000000355 -0.000002324 -0.000012795 0.000009699 0.000003285 0.000056827 -0.000005183 0.000001235 0.000007106 0.000005958 0.000008968 -0.000007582 -0.000001497 -0.000011604 0.000005014 0.000028467 -0.000036176 0.000007610 -0.000003293 -0.000001314 -0.000006916 0.000028688 0.000010774 -0.000001465 0.000002905 -0.000002658 0.000013301 -0.000007850 -0.000009582 0.000002449 0.000014537 0.000003722 -0.000004562 0.000014178 0.000001385 -0.000000691 -0.000025840 0.000009656 -0.000003033 -0.000014837 0.000003205 -0.000002105 -0.000001528 0.000003913 -0.000010924 0.000000338 0.000000716 375.69669999999974 AuxInfo=1/0/N:22,23,18,19,27,28,25,26,17,11,16,9,21,24,20,12,14,10,13,6,15,8,7,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,19.3,25.1,26.1/rA:55ClOOO1O1CCCCCCC3C3C3CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s7s8;s6;s8;s4s6s11;s10;s2s13;;s14s15;s15;s8;s8;s5s13s17;s10;s15;s15;s1s21;s21;s24;s25;s26s27;s6;s9;s9;s10;s11;s11;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s3;s22;s22;s22;s23;s23;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000297778 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H27ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.69669999999974 0 1 AuxInfo=1/0/N:22,23,18,19,27,28,25,26,17,11,16,9,21,24,20,12,14,10,13,6,15,8,7,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,19.3,25.1,26.1/rA:55ClOOO1O1CCCCCCC3C3C3CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s7s8;s6;s8;s4s6s11;s10;s2s13;;s14s15;s15;s8;s8;s5s13s17;s10;s15;s15;s1s21;s21;s24;s25;s26s27;s6;s9;s9;s10;s11;s11;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s3;s22;s22;s22;s23;s23;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20679.inp" -scrdir="/scratch/" chk=000297778-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297778 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 35 16 16 16 16 12 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 34.9688527 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 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 3 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000296 0.000076 0.043189 0.013265 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.179724e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3021.8980405474 342 792 342 107 107 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 C23H27ClO4 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 0 375.69669999999974 AuxInfo=1/0/N:22,23,18,19,27,28,25,26,17,11,16,9,21,24,20,12,14,10,13,6,15,8,7,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,19.3,25.1,26.1/rA:55ClOOO1O1CCCCCCC3C3C3CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s7s8;s6;s8;s4s6s11;s10;s2s13;;s14s15;s15;s8;s8;s5s13s17;s10;s15;s15;s1s21;s21;s24;s25;s26s27;s6;s9;s9;s10;s11;s11;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s3;s22;s22;s22;s23;s23;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1799124 0.1756711 0.1132167 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= 25651 NPrTT= 128939 LenC2= 22404 LenP2D= 68523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.87D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 327 329 331 331 331 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1651.33781196047 -1650.60147881692 0.736333143545 -1651.34465493586 -0.743176118936 -1651.62422327122 -0.279568335356 -1651.89617496987 -0.271951698652 -1651.95608841390 -0.059913444030 -1651.97404802560 -0.017959611700 -1651.97767962544 -0.003631599844 -1651.97786913355 -0.000189508108 -1651.97791763236 -0.000048498810 -1651.97792918700 -0.000011554637 -1651.97797221125 -0.000043024254 -1651.97798410280 -0.000011891547 -1651.97797397950 0.000010123302 -1651.97798638041 -0.000012400917 -1651.97798683793 -0.000000457521 -1651.97798685016 -0.000000012223 -1651.97798685066 -0.000000000501 -1651.97798685071 -0.000000000057 -1651.97798685066 0.000000000055 -1651.97798685 20 1.644735571652e+03 -9.915109967000e+03 3.596498367950e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374224 IEndB= 374224 NGot= 402653184 MDV= 402412907 LenX= 402412907 LenY= 402295502 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= 402652288 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= 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= 2.51D-14 1.00D-09 XBig12= 3.85D+02 9.95D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.51D-14 1.00D-09 XBig12= 1.70D+02 3.05D+00. 165 vectors produced by pass 2 Test12= 2.51D-14 1.00D-09 XBig12= 3.85D-01 6.46D-02. 165 vectors produced by pass 3 Test12= 2.51D-14 1.00D-09 XBig12= 1.94D-04 7.32D-04. 102 vectors produced by pass 4 Test12= 2.51D-14 1.00D-09 XBig12= 2.78D-08 1.28D-05. 9 vectors produced by pass 5 Test12= 2.51D-14 1.00D-09 XBig12= 4.36D-12 1.79D-07. 3 vectors produced by pass 6 Test12= 2.51D-14 1.00D-09 XBig12= 2.76D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.55D-15 Solved reduced A of dimension 774 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.793 -10.591 281.546 -11.097 -3.283 222.277 457.256 -46.741 490.811 -7.381 -41.201 458.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT18644.600S 2018-04-21T12:42:21.000+02:00 -100.69500 -18.81281 -18.78955 -18.76623 -18.73273 -10.03574 -9.99749 -9.98183 -9.97165 -9.95565 -9.94058 -9.93049 -9.92856 -9.92087 -9.92048 -9.91950 -9.91482 -9.91281 -9.91071 -9.90955 -9.90684 -9.90282 -9.90185 -9.89922 -9.89709 -9.89090 -9.89006 -9.88844 -9.17401 -6.99939 -6.98630 -6.98590 -1.00751 -0.96241 -0.94792 -0.92743 -0.80342 -0.78566 -0.77622 -0.75353 -0.74746 -0.72189 -0.68715 -0.68025 -0.66195 -0.66046 -0.65117 -0.63142 -0.62873 -0.62348 -0.59588 -0.58338 -0.55106 -0.54314 -0.52763 -0.51513 -0.51026 -0.48685 -0.46950 -0.46185 -0.45986 -0.44731 -0.43192 -0.42858 -0.42206 -0.42090 -0.41202 -0.41007 -0.40007 -0.39836 -0.39681 -0.38738 -0.38241 -0.37396 -0.37208 -0.36764 -0.36296 -0.35744 -0.35057 -0.34931 -0.34800 -0.34164 -0.34054 -0.33676 -0.33545 -0.33340 -0.32865 -0.32368 -0.31977 -0.31387 -0.30923 -0.30540 -0.30231 -0.29911 -0.29374 -0.29031 -0.28789 -0.28293 -0.28006 -0.27738 -0.26113 -0.25846 -0.22218 -0.21338 -0.20771 -0.20444 -0.18387 -0.07652 -0.07429 -0.03532 -0.03385 -0.01112 0.01973 0.02897 0.04213 0.05878 0.06423 0.08376 0.08540 0.09125 0.09561 0.10700 0.10760 0.11189 0.11348 0.11925 0.12028 0.12454 0.12682 0.13101 0.13281 0.13515 0.13641 0.14348 0.14472 0.14585 0.14815 0.15070 0.15097 0.15883 0.16049 0.16155 0.16707 0.17223 0.17746 0.17975 0.18386 0.18540 0.18849 0.19889 0.20362 0.20823 0.21359 0.21551 0.22252 0.22552 0.22741 0.23238 0.23901 0.24075 0.24543 0.24851 0.25269 0.26165 0.26701 0.26923 0.27416 0.27749 0.28701 0.29194 0.29644 0.30432 0.31199 0.31351 0.31974 0.32624 0.32986 0.33780 0.34072 0.34506 0.34684 0.34873 0.35271 0.35817 0.36349 0.36528 0.36683 0.37038 0.37475 0.38305 0.38844 0.39065 0.39785 0.40028 0.40438 0.41191 0.41546 0.42167 0.42335 0.42617 0.43201 0.44236 0.44776 0.45174 0.45579 0.46346 0.47180 0.48680 0.49311 0.49869 0.50213 0.50550 0.50919 0.51520 0.52035 0.52344 0.52819 0.53561 0.54394 0.55259 0.55469 0.55783 0.56815 0.57740 0.58692 0.59817 0.61247 0.61496 0.63426 0.64109 0.64612 0.65507 0.67451 0.68320 0.69483 0.69851 0.72644 0.73774 0.75159 0.75839 0.76713 0.78085 0.78752 0.80591 0.81344 0.82115 0.83421 0.83839 0.84573 0.87258 0.88879 0.89940 0.90919 0.91904 0.92299 0.92843 0.93086 0.93682 0.94346 0.94630 0.95845 0.96470 0.97605 0.98866 0.98953 0.99524 1.01829 1.02526 1.03662 1.05275 1.06053 1.06708 1.07732 1.08479 1.09463 1.11522 1.12220 1.12747 1.13397 1.13459 1.14821 1.15315 1.15912 1.16889 1.17291 1.17511 1.18932 1.20710 1.22205 1.24167 1.24971 1.26218 1.27430 1.28049 1.28735 1.29796 1.31247 1.35586 1.39592 1.41059 1.42786 1.45714 1.47460 1.49765 1.54437 1.56166 1.70946 1.75772 1.82322 1.92119 5.90333 5.92691 5.96235 8.87452 22.32142 22.41354 22.45743 22.54122 22.54316 22.55661 22.56514 22.58437 22.59865 22.63149 22.64027 22.64908 22.65289 22.65998 22.67359 22.67627 22.68092 22.68592 22.69350 22.72400 22.74884 22.78460 22.80018 41.53942 41.56293 41.57619 41.61250 217.78235 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 Cl O O O O C 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 -0.079463 -0.252530 -0.399179 -0.167345 -0.207310 -0.271829 0.118175 0.329420 -0.533360 -0.289595 -0.585860 0.151097 0.065500 0.223352 0.322981 -0.563214 -0.546428 -0.730679 -0.715865 0.010006 0.665115 -0.733262 -0.742086 -0.379173 -0.337676 -0.254151 -0.259875 -0.240003 0.295206 0.218960 0.228398 0.310041 0.249870 0.229801 0.239411 0.233124 0.242171 0.238373 0.217933 0.223400 0.213290 0.252866 0.210203 0.207270 0.353902 0.220268 0.228976 0.208530 0.213547 0.223051 0.214037 0.224937 0.250308 0.225069 0.230295 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O O O C C C C C C C C C C C C C C C C C C C C C C C -0.079463 -0.252530 -0.045277 -0.167345 -0.207310 0.023377 0.118175 0.329420 -0.086002 0.020446 -0.106189 0.151097 0.065500 0.223352 0.322981 -0.090679 -0.065884 -0.076056 -0.045525 0.010006 0.665115 -0.075488 -0.091450 -0.379173 -0.112739 -0.003844 -0.034806 -0.009708 0.00000 1.40757687e+00 -1.36791363e+00 2.39753541e+00 2.76792959e+02 -1.05911957e+01 2.81546317e+02 -1.10973418e+01 -3.28264178e+00 2.22277338e+02 -5.2919 -1.6505 0.0005 0.0007 0.0010 6.6209 34.0854 39.4861 44.9686 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.0012 39.4794 44.9531 52.2482 61.0710 71.4639 87.5511 101.9678 122.0043 133.1905 144.9451 163.5627 180.0573 191.3267 193.2601 202.5083 218.4509 228.8459 233.4884 247.5966 268.6507 278.6377 292.1494 305.4761 313.8404 314.4571 342.5509 355.8641 361.6041 367.7007 370.8906 383.7938 397.3969 409.5521 419.0568 440.7973 458.8852 463.5720 473.6220 498.9500 526.7008 536.5827 542.4119 558.7650 583.2357 595.1244 617.1602 632.0518 652.3778 686.4098 697.2722 722.1195 729.7878 754.2853 772.8462 779.3928 816.8246 839.4031 855.4278 878.8554 883.3082 884.4974 906.8772 924.0250 928.1752 932.5752 935.8038 939.8883 941.5974 948.1960 964.2352 972.6878 981.2991 997.3983 1009.7757 1011.7885 1015.6396 1029.4908 1038.9173 1061.7014 1082.7701 1111.9263 1116.2208 1125.2962 1136.5502 1150.0638 1157.0393 1165.8859 1171.0610 1176.6601 1192.2659 1205.9318 1211.2857 1221.5652 1248.2058 1257.8469 1258.3002 1272.3362 1280.2897 1282.2814 1289.1166 1294.9269 1299.7583 1307.1238 1327.0743 1331.5069 1363.6552 1365.5194 1377.9525 1379.9363 1381.3261 1396.0680 1402.1617 1426.9826 1433.3056 1440.1659 1444.6120 1444.8066 1458.8151 1461.7988 1463.9027 1468.7414 1470.2430 1479.6688 1480.9795 1484.3670 1485.8320 1570.4936 1575.4790 1606.8628 1637.1252 1643.1351 2960.1339 2963.9093 2967.6356 2968.9060 2973.2343 2978.0265 2979.3375 2984.8806 2994.3062 3007.2857 3029.9089 3040.3312 3051.9174 3061.8348 3064.8322 3068.4958 3070.1215 3072.1207 3072.6330 3077.5993 3079.9252 3100.6116 3130.1761 3145.4549 3158.2470 3172.4785 3534.1676 4.4984 8.2293 4.7960 4.7702 4.8742 3.7364 6.0636 4.6797 3.6455 8.3612 4.5155 3.0819 5.2765 1.4440 1.1071 2.2111 2.1934 1.7973 1.4375 3.3759 1.8981 1.8992 3.7129 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