Gaussian 09 GINC-KIMIK2034 CBGUSER 000179611 EM64L-G09RevD.01 7-Oct-2017 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 364.1758999999998 0 1 AuxInfo=1/0/N:27,17,15,18,14,20,26,25,13,11,22,21,24,16,19,12,23,9,10,6,5,8,7,3,2,1,4/CRV:4.3,6.3,8.3,19.1/rA:53OOOOOOOOOO1CCCCCCCC3CC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s11;s11;s12;s13s14;s2s3s11;s12;s13;s2s4;s3s18;s5s19;s6s21;s4s7;s8s22s23;s1s10;s9s23;s25;s11;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s19;s21;s20;s22;s24;s26;s26;s5;s6;s7;s8;s27;s27;s27;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10322.inp" -scrdir="/scratch/" chk=000179611.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 000179611 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 16 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 26 26 27 27 27 12 25 16 19 16 20 19 23 21 46 22 47 23 48 24 49 26 53 25 12 13 16 28 14 17 15 18 29 15 30 31 32 33 34 35 36 37 20 38 21 39 41 22 40 24 42 24 26 43 27 44 45 50 51 52 1.4772 1.3828 1.4343 1.4422 1.4515 1.3759 1.4091 1.4481 1.4193 1.0108 1.4338 0.9874 1.3927 1.013 1.4314 0.9916 1.4213 0.9919 1.2065 1.5562 1.5531 1.5256 1.1268 1.5416 1.5139 1.5514 1.4993 1.117 1.5358 1.1057 1.1045 1.1042 1.1036 1.1106 1.1019 1.099 1.1034 1.3369 1.087 1.548 1.1081 1.0871 1.5456 1.1165 1.5414 1.1145 1.5571 1.548 1.1163 1.4836 1.1083 1.1092 1.1019 1.1154 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 16 16 19 21 22 23 24 26 12 12 12 13 13 16 1 1 1 11 11 14 11 11 11 15 15 18 12 12 12 15 15 30 13 13 13 14 14 32 2 2 2 3 3 11 12 12 12 35 35 36 13 13 20 2 2 2 4 4 21 3 3 18 5 5 5 19 19 22 6 6 6 21 21 24 4 4 4 7 7 24 8 8 8 22 22 23 1 1 10 9 9 9 23 23 44 25 25 25 50 50 51 1 2 3 4 5 6 7 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 25 19 20 23 46 47 48 49 53 13 16 28 16 28 28 11 14 17 14 17 17 15 18 29 18 29 29 15 30 31 30 31 31 14 32 33 32 33 33 3 11 34 11 34 34 35 36 37 36 37 37 20 38 38 4 21 39 21 39 39 18 41 41 19 22 40 22 40 40 21 24 42 24 42 42 7 24 26 24 26 26 22 23 43 23 43 43 10 27 27 23 44 45 44 45 45 50 51 52 51 52 52 122.4381 117.8761 118.8007 118.8933 110.1283 109.7574 113.565 108.6756 110.0152 104.1404 118.1735 105.9962 112.8047 108.906 106.4078 101.4175 109.641 109.6137 104.7538 116.9649 113.6238 105.2159 111.7316 109.6046 112.0483 109.8818 108.3258 106.3124 110.2746 111.6768 111.2714 112.1674 105.2262 107.8115 111.1466 110.4362 110.7728 110.7762 105.9285 102.4049 106.5671 110.6332 116.8291 105.0467 114.6821 111.2359 110.7622 112.0615 107.7655 107.4825 107.3278 122.6271 116.1125 121.2603 108.219 101.9079 112.6281 113.4586 104.7825 115.849 124.7338 106.7817 128.4626 109.7929 109.5379 103.8748 110.6898 111.493 111.2342 109.8669 103.519 108.7122 111.4983 111.2235 111.7108 109.3171 108.7338 105.4655 113.6572 105.7852 113.5103 109.4055 104.855 108.8791 112.9126 109.8592 110.7512 121.7063 108.6528 129.6393 111.6806 103.9582 108.9298 111.2848 109.6141 111.2568 111.2717 113.2714 111.3182 105.1792 107.6957 107.7562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 12 12 19 19 19 16 16 16 20 20 20 16 16 23 23 23 19 19 19 46 46 46 47 47 47 48 48 48 49 49 49 53 53 53 13 13 13 16 16 16 28 28 28 12 12 12 16 16 16 28 28 28 12 12 12 13 13 13 28 28 28 1 1 1 11 11 11 17 17 17 1 1 1 11 11 11 14 14 14 11 11 11 18 18 18 29 29 29 11 11 15 15 29 29 12 12 12 30 30 30 31 31 31 13 13 38 38 2 2 2 4 4 4 39 39 39 5 5 5 19 19 19 40 40 40 6 6 6 21 21 21 42 42 42 4 4 4 7 7 7 26 26 26 4 4 4 7 7 7 24 24 24 1 1 1 10 10 10 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 12 12 12 25 25 16 16 16 19 19 19 16 16 16 20 20 19 19 19 23 23 23 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 11 14 17 10 27 3 11 34 4 21 39 2 11 34 18 41 2 21 39 7 24 26 19 22 40 21 24 42 4 24 26 22 23 43 23 44 45 1 14 17 1 14 17 1 14 17 15 18 29 15 18 29 15 18 29 2 3 34 2 3 34 2 3 34 15 30 31 15 30 31 15 30 31 35 36 37 35 36 37 35 36 37 14 32 33 14 32 33 14 32 33 20 38 20 38 20 38 13 32 33 13 32 33 13 32 33 3 41 3 41 5 22 40 5 22 40 5 22 40 6 24 42 6 24 42 6 24 42 8 23 43 8 23 43 8 23 43 8 22 43 8 22 43 8 22 43 9 44 45 9 44 45 9 44 45 50 51 52 50 51 52 174.8438 64.4828 -60.8886 0.1203 -179.4575 75.9309 -160.8688 -35.5907 81.7676 -158.3829 -33.5871 135.8816 19.8786 -108.4764 2.0276 -179.5537 58.5008 -53.8105 178.8838 -70.9574 53.6442 175.7097 -43.6912 78.0538 -163.031 -55.1355 -174.3215 66.7882 60.95 -60.7261 174.0746 59.4526 -179.1828 -60.621 42.8329 162.9214 -78.3812 -148.8541 -34.7882 92.0044 85.1053 -160.8287 -34.0362 -34.0308 80.0351 -153.1723 29.541 -92.2757 147.6402 158.895 37.0784 -83.0057 -83.2068 154.9766 34.8925 -31.2416 82.4378 -154.0158 -152.9658 -39.2863 84.2601 87.679 -158.6416 -35.0952 134.7364 14.0006 -102.6221 26.5964 -94.1393 149.2379 -102.2312 137.0331 20.4103 65.2327 -174.9388 -55.1153 179.883 -60.2886 59.535 -57.8147 62.0137 -178.1627 -13.4135 -134.9935 107.7391 108.1972 -13.3828 -130.6503 -131.3257 107.0943 -10.1732 -18.2117 161.9401 -136.0035 44.1483 102.6198 -77.2284 -8.1999 113.612 -129.1401 111.8917 -126.2964 -9.0485 -130.5314 -8.7194 108.5285 -2.3114 179.6222 177.5291 -0.5373 53.3241 -67.7298 167.8821 169.4169 48.3629 -76.0251 -69.2977 169.6484 45.2603 76.3382 -169.4902 -44.0769 -162.457 -48.2854 77.1279 -37.9214 76.2502 -158.3366 -74.0685 169.5727 45.4028 167.8742 51.5153 -72.6546 42.7318 -73.6271 162.203 -170.1259 -51.0941 72.5851 -48.1259 70.9058 -165.415 72.8348 -168.1334 -44.4542 85.1757 -30.5116 -154.0082 -30.6026 -146.2898 90.2136 -155.8926 88.4201 -35.0765 80.3624 -37.8863 -159.5005 -99.1713 142.58 20.9659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 117048 LenC2= 20516 LenP2D= 63848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.04D-03 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00263 0.00507 0.00556 0.00596 0.00703 0.00787 0.00848 0.01038 0.01214 0.01277 0.01338 0.01415 0.01428 0.01477 0.01598 0.01933 0.02032 0.02396 0.02622 0.02671 0.02978 0.03162 0.03608 0.03851 0.04006 0.04193 0.04440 0.04533 0.04599 0.04707 0.04801 0.04940 0.05012 0.05034 0.05129 0.05212 0.05471 0.05513 0.05641 0.05710 0.05752 0.05854 0.05927 0.05949 0.06163 0.06226 0.06661 0.06772 0.06930 0.07053 0.07178 0.07199 0.07232 0.07378 0.07647 0.07974 0.08787 0.09458 0.09593 0.10106 0.10265 0.10353 0.11521 0.11561 0.11783 0.12535 0.13884 0.14249 0.14944 0.15787 0.15872 0.15919 0.15989 0.16007 0.16009 0.16013 0.16025 0.16051 0.16140 0.16358 0.16399 0.16850 0.16905 0.17840 0.18206 0.18405 0.18915 0.19534 0.20785 0.21462 0.22036 0.22978 0.24223 0.24675 0.25130 0.25764 0.26044 0.26774 0.27257 0.27486 0.27573 0.27920 0.28264 0.28790 0.29572 0.30801 0.30925 0.31588 0.31821 0.31908 0.31945 0.32003 0.32128 0.32541 0.32675 0.32744 0.32793 0.32809 0.33087 0.33207 0.33277 0.33295 0.33449 0.33503 0.33570 0.33729 0.33895 0.34142 0.35149 0.35163 0.35670 0.37396 0.38148 0.39347 0.40241 0.40636 0.41870 0.42077 0.42462 0.45109 0.45650 0.45790 0.47045 0.48077 0.49191 0.49375 0.49985 0.52294 0.55201 0.58920 0.83859 0.98944 RFO step: Lambda=-4.73085622D-07. 1 2 0.00115686 0.00000080 0.00000091 0.00000080 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 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 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 2.88688 2.67566 2.71673 2.79879 2.80967 2.66179 2.72874 2.86084 2.76877 1.88100 2.77499 1.87486 2.69689 1.89917 2.77042 1.87808 2.74679 1.88094 2.35896 2.95292 2.97299 2.90256 2.09182 2.93382 2.90323 2.97919 2.86509 2.09204 2.92495 2.09228 2.07917 2.08729 2.08532 2.09879 2.08085 2.08577 2.08108 2.56419 2.07005 2.90616 2.08623 2.06584 2.90367 2.08477 2.90031 2.09683 2.93922 2.92337 2.10193 2.85660 2.08188 2.09695 2.09025 2.08584 2.07914 2.09071 2.03527 1.99321 2.04029 1.87079 1.88064 2.03741 1.85255 1.84609 1.84736 2.07772 1.84102 1.95873 1.89384 1.83589 1.83399 1.92682 1.91070 1.77825 2.02331 1.98206 1.83071 1.97138 1.90277 1.95060 1.90134 1.90477 1.81505 1.89651 1.96006 1.92652 1.97958 1.88469 1.84842 1.91239 1.95055 1.92636 1.95314 1.87348 1.82866 1.92617 1.93087 2.00512 1.86051 1.91028 1.92106 1.91859 1.93243 1.89933 1.91200 1.87968 2.15758 2.05998 2.06443 1.95731 1.80432 1.92730 1.96387 1.84198 1.97223 2.16567 1.93815 2.17929 1.96006 1.93318 1.84233 1.89341 1.91365 1.92094 1.94128 1.83877 1.91868 1.93613 1.90402 1.92446 1.94156 1.88716 1.84085 2.01490 1.83586 1.93588 1.91901 1.89697 1.91974 1.98622 1.87150 1.86929 2.14637 1.93562 2.20075 1.95549 1.86697 1.93916 1.90948 1.87276 1.92026 1.90379 1.97528 1.90254 1.85673 1.89383 1.92961 2.90439 0.99965 -1.19467 0.09502 -3.01603 1.67533 -2.44017 -0.32339 1.37628 -2.78706 -0.67271 2.89946 0.78298 -1.33622 -0.32256 2.83139 1.04558 -0.97995 -3.13830 -1.35104 0.87872 2.95065 -0.67440 1.44559 -2.75888 -0.88943 -2.98856 1.22134 1.30260 -0.85610 -2.99597 0.93235 3.11700 -1.12478 0.66583 2.75826 -1.42879 -2.63698 -0.62656 1.53449 1.42262 -2.85015 -0.68910 -0.63158 1.37884 -2.74330 0.28399 -1.84449 2.31809 2.57716 0.44868 -1.67192 -1.68488 2.46982 0.34922 -0.73628 1.32609 -2.86525 -2.90670 -0.84434 1.24752 1.32060 -2.90023 -0.80837 2.67361 0.62142 -1.46237 0.73249 -1.31970 2.87969 -1.45612 2.77488 0.69108 1.15848 -3.03281 -0.95810 -3.05467 -0.96277 1.11194 -1.00376 1.08814 -3.12033 0.17120 -1.90653 2.30231 2.31318 0.23545 -1.83890 -1.86388 2.34157 0.26723 -0.01227 3.07591 -2.07185 1.01633 2.10720 -1.08780 -0.56572 1.50276 -2.69517 1.46557 -2.74913 -0.66388 -2.70008 -0.63159 1.45365 -0.06580 3.06175 3.12934 -0.02631 1.00920 -1.13338 3.05151 3.12463 0.98204 -1.11626 -1.07448 3.06612 0.96782 1.11200 -3.13061 -1.00735 -3.01241 -0.97183 1.15143 -0.91865 1.12193 -3.03800 -1.08890 3.06171 0.99788 3.09176 0.95919 -1.10465 0.98052 -1.15205 3.06730 -2.99979 -0.85511 1.20999 -0.81276 1.33192 -2.88617 1.27293 -2.86558 -0.80047 1.40754 -0.65988 -2.74270 -0.64656 -2.71398 1.48639 -2.83653 1.37924 -0.70358 1.36281 -0.70035 -2.85529 -1.74708 2.47295 0.31801 0.00001 0.00001 -0.00007 0.00000 0.00012 0.00011 0.00003 -0.00007 0.00001 -0.00001 -0.00004 -0.00002 0.00009 -0.00007 -0.00001 -0.00001 -0.00003 -0.00006 0.00010 -0.00001 -0.00006 0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00005 -0.00001 -0.00001 -0.00003 0.00005 0.00000 0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00001 0.00009 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 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0.00004 -0.00007 0.00014 0.00002 0.00021 0.00006 0.00003 0.00000 -0.00006 -0.00005 -0.00002 0.00000 -0.00023 0.00013 -0.00004 0.00011 -0.00010 0.00003 -0.00019 -0.00029 -0.00039 -0.00010 -0.00005 -0.00002 -0.00004 0.00018 0.00007 -0.00007 0.00009 0.00035 -0.00010 -0.00018 -0.00011 0.00001 -0.00007 0.00017 0.00015 0.00015 -0.00038 0.00003 0.00014 0.00001 0.00012 -0.00004 -0.00023 -0.00001 0.00012 0.00015 -0.00003 -0.00022 0.00000 0.00004 0.00020 0.00020 -0.00012 0.00004 -0.00033 -0.00005 -0.00041 0.00026 -0.00009 0.00013 0.00016 0.00018 -0.00028 0.00013 0.00041 -0.00005 -0.00014 -0.00011 0.00001 -0.00012 -0.00016 0.00029 -0.00013 0.00021 0.00009 -0.00008 -0.00007 -0.00010 -0.00005 0.00001 -0.00008 0.00003 0.00019 -0.00005 -0.00011 0.00009 -0.00015 0.00005 0.00001 0.00026 -0.00026 -0.00013 0.00011 0.00006 0.00006 0.00017 -0.00026 -0.00004 -0.00005 0.00013 0.00018 -0.00026 -0.00002 0.00000 -0.00002 0.00012 0.00010 -0.00013 0.00015 -0.00019 0.00011 -0.00003 -0.00013 -0.00002 -0.00018 0.00048 -0.00071 0.00051 0.00051 0.00035 0.00042 0.00047 0.00024 0.00036 0.00015 0.00062 -0.00016 -0.00006 -0.00023 -0.00036 -0.00016 0.00025 0.00022 -0.00012 -0.00032 -0.00020 -0.00026 0.00022 0.00003 0.00019 -0.00019 -0.00007 0.00006 -0.00105 -0.00100 -0.00122 0.00023 0.00017 0.00014 -0.00070 -0.00067 -0.00098 -0.00052 -0.00048 -0.00080 -0.00056 -0.00053 -0.00084 0.00094 0.00080 0.00121 0.00077 0.00062 0.00103 0.00094 0.00079 0.00120 -0.00076 -0.00064 -0.00092 -0.00053 -0.00042 -0.00069 -0.00077 -0.00065 -0.00092 0.00002 -0.00019 -0.00001 0.00011 -0.00010 0.00008 0.00046 0.00024 0.00043 -0.00067 -0.00107 -0.00097 -0.00062 -0.00102 -0.00092 -0.00097 -0.00137 -0.00126 -0.00088 -0.00090 -0.00107 -0.00087 -0.00089 -0.00106 -0.00115 -0.00117 -0.00134 -0.00062 -0.00012 -0.00069 -0.00019 -0.00072 -0.00022 0.00048 0.00060 0.00043 0.00071 0.00083 0.00066 0.00048 0.00059 0.00042 0.00042 0.00031 -0.00006 -0.00018 -0.00020 -0.00041 -0.00024 0.00020 0.00000 0.00016 0.00005 -0.00015 0.00001 -0.00013 -0.00010 -0.00014 0.00015 0.00017 0.00013 -0.00005 -0.00002 -0.00007 -0.00009 -0.00017 0.00001 -0.00016 -0.00025 -0.00006 -0.00016 -0.00024 -0.00006 0.00022 0.00017 0.00023 0.00023 0.00018 0.00024 0.00038 0.00033 0.00039 -0.00041 -0.00021 -0.00034 -0.00065 -0.00045 -0.00058 -0.00068 -0.00048 -0.00061 -0.00071 -0.00045 -0.00043 -0.00194 -0.00169 -0.00166 2.88700 2.67569 2.71650 2.79871 2.81002 2.66200 2.72874 2.86066 2.76878 1.88100 2.77486 1.87482 2.69707 1.89905 2.77039 1.87806 2.74677 1.88084 2.35905 2.95289 2.97276 2.90264 2.09180 2.93372 2.90315 2.97922 2.86524 2.09200 2.92498 2.09218 2.07930 2.08726 2.08538 2.09887 2.08091 2.08585 2.08102 2.56416 2.07012 2.90610 2.08623 2.06583 2.90359 2.08481 2.90025 2.09697 2.93924 2.92358 2.10199 2.85662 2.08188 2.09688 2.09021 2.08582 2.07914 2.09048 2.03540 1.99317 2.04039 1.87069 1.88067 2.03722 1.85226 1.84570 1.84726 2.07767 1.84099 1.95869 1.89402 1.83596 1.83392 1.92690 1.91105 1.77815 2.02314 1.98195 1.83072 1.97131 1.90294 1.95075 1.90149 1.90439 1.81508 1.89665 1.96007 1.92664 1.97954 1.88446 1.84841 1.91251 1.95070 1.92633 1.95292 1.87348 1.82870 1.92637 1.93106 2.00500 1.86055 1.90995 1.92101 1.91818 1.93269 1.89924 1.91213 1.87985 2.15776 2.05970 2.06456 1.95772 1.80428 1.92716 1.96375 1.84199 1.97212 2.16551 1.93845 2.17916 1.96027 1.93327 1.84225 1.89335 1.91355 1.92089 1.94130 1.83869 1.91871 1.93632 1.90397 1.92435 1.94165 1.88701 1.84090 2.01491 1.83612 1.93562 1.91888 1.89708 1.91980 1.98627 1.87167 1.86903 2.14633 1.93557 2.20087 1.95568 1.86672 1.93914 1.90948 1.87274 1.92038 1.90389 1.97514 1.90269 1.85654 1.89394 1.92958 2.90427 0.99963 -1.19486 0.09549 -3.01675 1.67585 -2.43966 -0.32303 1.37670 -2.78659 -0.67247 2.89982 0.78313 -1.33560 -0.32272 2.83133 1.04535 -0.98031 -3.13846 -1.35079 0.87894 2.95052 -0.67473 1.44539 -2.75914 -0.88921 -2.98853 1.22153 1.30241 -0.85617 -2.99591 0.93129 3.11600 -1.12599 0.66605 2.75843 -1.42865 -2.63768 -0.62723 1.53351 1.42210 -2.85063 -0.68989 -0.63214 1.37831 -2.74414 0.28493 -1.84369 2.31930 2.57793 0.44930 -1.67089 -1.68394 2.47061 0.35042 -0.73704 1.32544 -2.86616 -2.90723 -0.84475 1.24683 1.31983 -2.90088 -0.80930 2.67363 0.62123 -1.46238 0.73260 -1.31981 2.87977 -1.45566 2.77512 0.69151 1.15781 -3.03388 -0.95906 -3.05529 -0.96379 1.11102 -1.00473 1.08677 -3.12160 0.17032 -1.90743 2.30125 2.31231 0.23456 -1.83996 -1.86503 2.34040 0.26589 -0.01289 3.07579 -2.07254 1.01614 2.10648 -1.08802 -0.56524 1.50336 -2.69475 1.46628 -2.74830 -0.66322 -2.69960 -0.63100 1.45408 -0.06537 3.06205 3.12927 -0.02649 1.00900 -1.13379 3.05126 3.12483 0.98204 -1.11610 -1.07443 3.06597 0.96783 1.11187 -3.13070 -1.00749 -3.01226 -0.97165 1.15156 -0.91870 1.12190 -3.03807 -1.08899 3.06154 0.99789 3.09159 0.95894 -1.10471 0.98036 -1.15229 3.06725 -2.99957 -0.85494 1.21023 -0.81254 1.33209 -2.88593 1.27331 -2.86525 -0.80008 1.40713 -0.66009 -2.74304 -0.64721 -2.71442 1.48581 -2.83721 1.37876 -0.70419 1.36210 -0.70081 -2.85572 -1.74902 2.47126 0.31635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000026 0.007590 0.001157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.929105e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 26 26 27 27 27 12 25 16 19 16 20 19 23 21 46 22 47 23 48 24 49 26 53 25 12 13 16 28 14 17 15 18 29 15 30 31 32 33 34 35 36 37 20 38 21 39 41 22 40 24 42 24 26 43 27 44 45 50 51 52 1.5277 1.4159 1.4376 1.4811 1.4868 1.4086 1.444 1.5139 1.4652 0.9954 1.4685 0.9921 1.4271 1.005 1.466 0.9938 1.4535 0.9954 1.2483 1.5626 1.5732 1.536 1.1069 1.5525 1.5363 1.5765 1.5161 1.1071 1.5478 1.1072 1.1002 1.1045 1.1035 1.1106 1.1011 1.1037 1.1013 1.3569 1.0954 1.5379 1.104 1.0932 1.5366 1.1032 1.5348 1.1096 1.5554 1.547 1.1123 1.5116 1.1017 1.1097 1.1061 1.1038 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 12 16 16 19 21 22 23 24 26 12 12 12 13 13 16 1 1 1 11 11 14 11 11 11 15 15 18 12 12 12 15 15 30 13 13 13 14 14 32 2 2 2 3 3 11 12 12 12 35 35 36 13 13 20 2 2 2 4 4 21 3 3 18 5 5 5 19 19 22 6 6 6 21 21 24 4 4 4 7 7 24 8 8 8 22 22 23 1 1 10 9 9 9 23 23 44 25 25 25 50 50 51 1 2 3 4 5 6 7 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 25 19 20 23 46 47 48 49 53 13 16 28 16 28 28 11 14 17 14 17 17 15 18 29 18 29 29 15 30 31 30 31 31 14 32 33 32 33 33 3 11 34 11 34 34 35 36 37 36 37 37 20 38 38 4 21 39 21 39 39 18 41 41 19 22 40 22 40 40 21 24 42 24 42 42 7 24 26 24 26 26 22 23 43 23 43 43 10 27 27 23 44 45 44 45 45 50 51 52 51 52 52 119.7887 116.6123 114.2026 116.8998 107.1884 107.7528 116.735 106.143 105.773 105.846 119.0446 105.4825 112.227 108.5092 105.1888 105.0798 110.3984 109.4752 101.8861 115.9272 113.5636 104.8918 112.9518 109.0206 111.7614 108.9388 109.1351 103.9947 108.6622 112.3031 110.3812 113.4218 107.9848 105.9065 109.572 111.7581 110.3725 111.9069 107.3426 104.7746 110.3614 110.6304 114.8847 106.5995 109.4512 110.0688 109.9273 110.7202 108.8236 109.5497 107.698 123.6202 118.0283 118.2832 112.1455 103.3801 110.4263 112.5212 105.5374 113.0006 124.0837 111.048 124.8641 112.3031 110.7629 105.5577 108.4846 109.6441 110.062 111.2272 105.3538 109.9322 110.9319 109.0921 110.2632 111.2431 108.1264 105.4729 115.4453 105.1873 110.9177 109.9511 108.6886 109.993 113.8018 107.229 107.1024 122.978 110.9027 126.0934 112.0415 106.9697 111.106 109.405 107.3011 110.0226 109.0792 113.175 109.0075 106.3828 108.5084 110.5587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 25 25 25 12 12 19 19 19 16 16 16 20 20 20 16 16 23 23 23 19 19 19 46 46 46 47 47 47 48 48 48 49 49 49 53 53 53 13 13 13 16 16 16 28 28 28 12 12 12 16 16 16 28 28 28 12 12 12 13 13 13 28 28 28 1 1 1 11 11 11 17 17 17 1 1 1 11 11 11 14 14 14 11 11 11 18 18 18 29 29 29 11 11 15 15 29 29 12 12 12 30 30 30 31 31 31 13 13 38 38 2 2 2 4 4 4 39 39 39 5 5 5 19 19 19 40 40 40 6 6 6 21 21 21 42 42 42 4 4 4 7 7 7 26 26 26 4 4 4 7 7 7 24 24 24 1 1 1 10 10 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 12 12 12 25 25 16 16 16 19 19 19 16 16 16 20 20 19 19 19 23 23 23 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 11 14 17 10 27 3 11 34 4 21 39 2 11 34 18 41 2 21 39 7 24 26 19 22 40 21 24 42 4 24 26 22 23 43 23 44 45 1 14 17 1 14 17 1 14 17 15 18 29 15 18 29 15 18 29 2 3 34 2 3 34 2 3 34 15 30 31 15 30 31 15 30 31 35 36 37 35 36 37 35 36 37 14 32 33 14 32 33 14 32 33 20 38 20 38 20 38 13 32 33 13 32 33 13 32 33 3 41 3 41 5 22 40 5 22 40 5 22 40 6 24 42 6 24 42 6 24 42 8 23 43 8 23 43 8 23 43 8 22 43 8 22 43 8 22 43 9 44 45 9 44 45 9 44 45 50 51 52 50 51 166.4095 57.2755 -68.4498 5.4441 -172.8059 95.9896 -139.8115 -18.5289 78.8551 -159.6866 -38.5433 166.1269 44.8614 -76.5599 -18.4813 162.2265 59.9074 -56.147 -179.8114 -77.4089 50.3471 169.0596 -38.6405 82.826 -158.0719 -50.9603 -171.2319 69.9776 74.6333 -49.051 -171.6562 53.4195 178.5911 -64.4451 38.149 158.0369 -81.8635 -151.0877 -35.8992 87.9199 81.51 -163.3015 -39.4824 -36.1871 79.0015 -157.1794 16.2715 -105.6815 132.8169 147.6606 25.7076 -95.7941 -96.5367 141.5103 20.0087 -42.1855 75.9791 -164.1665 -166.5415 -48.3769 71.4775 75.6646 -166.1708 -46.3165 153.1866 35.6049 -83.7878 41.9683 -75.6134 164.9939 -83.4296 158.9887 39.596 66.3761 -173.7671 -54.8948 -175.0197 -55.1628 63.7094 -57.5111 62.3458 -178.782 9.809 -109.2362 131.9128 132.5353 13.49 -105.3609 -106.7926 134.1622 15.3112 -0.7031 176.2366 -118.7085 58.2312 120.7338 -62.3265 -32.4135 86.1021 -154.4221 83.9711 -157.5133 -38.0375 -154.7032 -36.1876 83.2882 -3.7699 175.4251 179.2977 -1.5073 57.8231 -64.9379 174.8384 179.0278 56.2669 -63.9568 -61.5632 175.6758 55.4521 63.7128 -179.3705 -57.7169 -172.5983 -55.6817 65.9719 -52.635 64.2816 -174.0648 -62.3895 175.4232 57.1743 177.1446 54.9573 -63.2916 56.1795 -66.0077 175.7434 -171.8752 -48.9941 69.3275 -46.568 76.3131 -165.3653 72.9335 -164.1854 -45.8638 80.6459 -37.8086 -157.1451 -37.0449 -155.4994 85.1641 -162.521 79.0245 -40.312 78.083 -40.1272 -163.5961 -100.1002 141.6896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 364.1758999999998 AuxInfo=1/0/N:27,17,15,18,14,20,26,25,13,11,22,21,24,16,19,12,23,9,10,6,5,8,7,3,2,1,4/CRV:4.3,6.3,8.3,19.1/rA:53OOOOOOOOOO1CCCCCCCC3CC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s11;s11;s12;s13s14;s2s3s11;s12;s13;s2s4;s3s18;s5s19;s6s21;s4s7;s8s22s23;s1s10;s9s23;s25;s11;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s19;s21;s20;s22;s24;s26;s26;s5;s6;s7;s8;s27;s27;s27;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2742134 0.1656659 0.1516557 -18.77291 -18.77200 -18.76429 -18.76298 -18.73417 -10.03301 -10.02854 -10.01841 -10.01245 -9.98675 -9.97065 -9.96883 -9.96723 -9.96202 -9.93404 -9.93186 -9.92907 -9.90909 -9.90667 -9.90364 -9.89503 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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 1 -3.2541 -0.1696 1.4195 3.5543 -149.7195 -164.2708 -172.9855 10.0942 14.4910 -5.7769 12.6057 -1.9455 -10.6602 10.0942 14.4910 -5.7769 -43.9516 1.7185 66.0126 18.2140 -9.5073 28.4603 -54.5175 30.7729 -0.1752 7.9462 -5565.9223 -2905.7518 -2224.8448 -236.4348 118.0629 -160.8117 -81.1946 289.2347 5.2696 -1440.6434 -1408.7025 -839.5992 -50.2291 65.6894 -25.3189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.1758999999998 AuxInfo=1/0/N:27,17,15,18,14,20,26,25,13,11,22,21,24,16,19,12,23,9,10,6,5,8,7,3,2,1,4/CRV:4.3,6.3,8.3,19.1/rA:53OOOOOOOOOO1CCCCCCCC3CC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s11;s11;s12;s13s14;s2s3s11;s12;s13;s2s4;s3s18;s5s19;s6s21;s4s7;s8s22s23;s1s10;s9s23;s25;s11;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s19;s21;s20;s22;s24;s26;s26;s5;s6;s7;s8;s27;s27;s27;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2528763 0.1581016 0.1415056 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= 310 311 311 311 311 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 117048 LenC2= 20321 LenP2D= 62700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.08D-03 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 311 311 311 313 313 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1413.30542102553 -1413.32592922976 -0.020508204225 -1413.73793676697 -0.412007537212 -1413.66782979987 0.070106967104 -1413.84223262293 -0.174402823067 -1413.85415766354 -0.011925040611 -1413.85463799103 -0.000480327481 -1413.85493320911 -0.000295218083 -1413.85494875874 -0.000015549635 -1413.85496931076 -0.000020552013 -1413.85497648386 -0.000007173100 -1413.85497568353 0.000000800323 -1413.85497675477 -0.000001071234 -1413.85497678073 -0.000000025965 -1413.85497678281 -0.000000002076 -1413.85497678295 -0.000000000142 -1413.85497678300 -0.000000000047 -1413.85497678299 0.000000000007 -1413.85497678 18 1.408918312933e+03 -9.454433199408e+03 3.561113133451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 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. -1.28024917e+00 -6.67225050e-02 5.58476404e-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 8 8 8 8 8 8 8 8 8 8 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 0.017321307 -0.011908308 -0.013198594 -0.007768979 0.008907174 -0.000416308 0.008165179 -0.006344605 0.004366979 0.021784576 -0.032384784 -0.010396924 -0.024496391 -0.000477576 0.027785194 0.014000995 0.011266716 0.016328302 -0.027089990 0.020404542 -0.005880359 0.006936765 0.025280140 -0.004034134 -0.011793266 -0.006207641 -0.023619376 -0.040084275 0.035007063 0.046528543 -0.010008119 -0.001561147 -0.016754767 0.004411523 0.001278917 -0.004765675 0.001622876 -0.004811752 -0.013582132 -0.005688498 0.009225723 0.003851147 -0.012703176 -0.000409424 -0.006571272 0.009663982 0.000745386 0.001830771 -0.003302877 -0.000471516 0.020484186 -0.014528541 0.003968203 -0.004253496 0.010117610 -0.001371316 0.003973358 -0.000391186 -0.017723514 0.011771258 0.006498037 -0.007691405 -0.008670578 0.006510839 -0.013887801 -0.011514501 0.019702933 -0.003212182 0.005657465 -0.004447022 -0.006090314 -0.005057540 0.029454715 -0.017455594 -0.032313321 0.011240548 0.003563790 0.002944292 0.021886071 0.008546657 -0.006301328 -0.003843776 -0.003122335 0.011450396 -0.000255704 0.002706540 0.003775533 0.002640898 -0.002212698 -0.000767545 0.002042262 -0.001312575 0.000198335 0.000375029 -0.002097071 0.000024451 -0.000000065 0.000603762 -0.000948970 -0.001914477 0.005883010 -0.002062637 -0.001744661 0.000430477 -0.002156207 -0.002774532 -0.002360013 -0.000132232 -0.007831790 0.004431288 -0.004778128 -0.003453599 -0.004289685 0.004084214 -0.001276045 0.004269916 0.006105740 -0.002560847 0.005970279 -0.009443470 -0.009364543 -0.002541677 0.002424461 0.000067697 -0.006547874 -0.005328446 -0.006617807 -0.006182941 0.002027684 -0.000218418 0.005833465 0.006902989 0.002578710 -0.000218720 0.006381454 0.015994155 -0.005872149 0.003934540 -0.001729785 0.000296783 0.002742842 0.005649483 0.003089205 -0.009126968 0.000113152 -0.000542715 -0.000134399 -0.003790636 0.000686234 -0.001803185 -0.006973584 0.004686277 0.001878723 -0.002925245 0.002133080 0.001708582 0.000798493 0.000094705 0.004851056 0.046528543 0.011213943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1413.90050535729 -1413.90051138244 -0.000006025152 -1413.90050927662 0.000002105820 -1413.90081911235 -0.000309835732 -1413.90082451596 -0.000005403608 -1413.90082101402 0.000003501942 -1413.90082517769 -0.000004163671 -1413.90082532361 -0.000000145917 -1413.90082532502 -0.000000001413 -1413.90082532530 -0.000000000276 -1413.90082532545 -0.000000000152 -1413.90082532543 0.000000000014 -1413.90082533 12 1.407499914407e+03 -9.296241063384e+03 3.482860687754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 -18.819874 -18.808328 -18.803052 -18.791791 -18.781507 -18.780839 -18.777568 -18.772918 -18.771113 -18.739578 -10.042807 -10.026864 -10.024731 -10.022910 -9.989829 -9.975977 -9.975183 -9.970990 -9.963697 -9.937384 -9.932843 -9.932319 -9.912605 -9.911381 -9.908986 -9.906251 -9.893580 -1.018096 -1.012286 -0.987139 -0.963266 -0.961238 -0.943401 -0.941277 -0.934321 -0.923903 -0.907282 -0.796868 -0.738440 -0.727796 -0.718788 -0.695509 -0.691654 -0.670448 -0.639910 -0.625483 -0.611202 -0.594874 -0.570255 -0.567681 -0.559794 -0.539414 -0.522942 -0.512112 -0.501618 -0.486672 -0.477802 -0.473956 -0.461005 -0.455616 -0.451709 -0.446016 -0.440842 -0.432101 -0.431580 -0.424147 -0.416670 -0.410972 -0.404051 -0.400711 -0.394811 -0.376521 -0.374647 -0.372440 -0.369947 -0.366228 -0.363834 -0.359490 -0.355428 -0.343612 -0.341702 -0.334449 -0.331921 -0.325596 -0.321148 -0.315474 -0.313216 -0.308880 -0.305613 -0.302714 -0.295670 -0.290289 -0.285653 -0.270255 -0.269255 -0.263546 -0.261558 -0.255188 -0.244755 -0.238696 -0.233947 -0.230022 -0.204314 -0.200895 -0.057909 -0.024849 0.001414 0.020581 0.023958 0.037583 0.045958 0.050768 0.057280 0.066763 0.071173 0.074479 0.082328 0.086421 0.094454 0.098084 0.103651 0.105428 0.113564 0.115074 0.119531 0.121415 0.126553 0.127904 0.130008 0.134854 0.138630 0.141627 0.142160 0.144680 0.148312 0.152474 0.157973 0.160449 0.164146 0.168891 0.171875 0.176796 0.180162 0.183563 0.190189 0.191279 0.196682 0.199505 0.206041 0.211745 0.213607 0.216693 0.225986 0.231551 0.233772 0.240965 0.243216 0.252839 0.263502 0.263862 0.270356 0.277977 0.286055 0.291160 0.298578 0.300835 0.317290 0.323891 0.328024 0.329283 0.332072 0.338866 0.343274 0.351081 0.357130 0.365084 0.368206 0.371809 0.374071 0.380816 0.389923 0.392768 0.396386 0.401329 0.405924 0.407349 0.416128 0.421271 0.433097 0.439627 0.448890 0.457940 0.461356 0.466076 0.475921 0.480425 0.485475 0.493408 0.506797 0.510237 0.522523 0.528995 0.536662 0.547961 0.560096 0.574504 0.579561 0.590187 0.600651 0.613206 0.621944 0.636971 0.648204 0.653366 0.671976 0.675700 0.681371 0.701167 0.710603 0.734231 0.741703 0.770401 0.788879 0.789869 0.800184 0.828181 0.833235 0.838901 0.844207 0.855716 0.861312 0.875487 0.879578 0.885901 0.888925 0.901346 0.902096 0.911213 0.919167 0.928757 0.933260 0.940306 0.945439 0.963714 0.979469 0.985024 0.996591 0.999023 1.015409 1.016716 1.025808 1.041987 1.061595 1.069770 1.075891 1.090216 1.101979 1.107943 1.112934 1.130913 1.138509 1.142635 1.145023 1.172916 1.175338 1.179221 1.191885 1.194822 1.204525 1.221876 1.240672 1.242325 1.262510 1.280290 1.292541 1.298669 1.308627 1.334958 1.352511 1.376334 1.395289 1.412371 1.450553 1.490508 1.559300 1.655580 1.672485 1.706689 1.737219 1.760890 1.783916 1.806272 1.838825 1.870723 1.917200 22.363378 22.376820 22.402399 22.454015 22.510493 22.531959 22.553199 22.595876 22.600147 22.618347 22.628047 22.637880 22.645679 22.648859 22.665598 22.684582 22.702976 41.459702 41.505128 41.513706 41.517597 41.525221 41.535485 41.549610 41.556145 41.578677 41.614850 29.115877 29.115928 29.115790 29.115712 29.118094 29.118107 29.117943 29.116096 29.116711 29.118485 15.958281 15.960007 15.959128 15.961225 15.961145 15.957003 15.957639 15.956995 15.957046 15.957420 15.958538 15.955006 15.957405 15.955710 15.956099 15.953983 15.954768 2.315274 2.479413 2.383235 2.435223 2.494760 2.634734 2.773526 2.680556 2.723980 2.630312 1.439645 1.810517 1.697632 1.705812 1.714548 1.539069 1.523996 1.760842 1.458069 1.758652 1.706369 1.741480 1.726063 1.541489 1.639003 1.555574 1.353405 1.475396 1.620767 1.449383 1.405849 1.384902 1.597011 1.550588 1.812669 1.504646 1.575162 1.671928 1.488391 1.603568 1.512877 1.239026 1.415625 1.555502 1.498360 1.361722 1.265128 1.441518 1.480486 1.410012 1.853323 1.610309 1.427014 1.638728 1.758404 1.771407 1.585347 1.900694 2.045429 2.024574 1.942857 1.864951 1.670378 1.965540 1.978150 1.791458 2.298438 2.240102 2.366250 2.198564 2.326750 2.467740 2.311017 2.394458 2.315182 1.738159 2.274897 2.246934 1.590538 2.079718 2.237568 2.127646 1.854015 2.018402 2.076642 2.066990 1.544466 1.340741 1.686966 1.818751 1.545194 1.754524 1.614474 1.628750 1.638736 1.783587 1.731949 1.739414 1.507638 1.695975 1.552409 1.393259 1.713350 1.546174 1.492320 1.451260 1.268852 1.840942 1.779505 1.698454 1.567932 1.669515 1.437224 1.522659 1.825617 1.790032 1.631619 1.502809 2.078472 1.665751 2.024368 1.534340 1.977123 1.717744 1.951072 1.478061 1.966795 1.984361 1.648450 1.721537 2.151922 1.663207 1.796061 1.572594 1.534985 1.704462 1.736132 1.806518 1.738271 1.721033 1.770542 1.918205 1.849812 1.685286 1.794690 1.753650 2.051971 2.185583 1.834186 2.104584 2.284831 1.955883 2.080700 2.149545 2.030350 2.395330 2.200010 2.243492 2.092585 2.331849 2.124630 2.095426 1.816111 1.944960 2.056808 1.943452 2.194719 2.066784 2.080349 2.169675 2.527431 2.227842 2.156387 1.953976 2.033637 2.030876 2.094115 2.089492 1.976439 2.120175 2.041735 2.155164 2.459102 2.243594 2.365748 2.349945 2.265659 2.518844 2.218529 2.605755 2.539301 2.567902 2.538097 2.656499 2.592593 2.465571 2.735956 2.759269 2.844259 2.845687 2.762333 2.793416 2.734001 2.942407 2.897305 3.031078 2.825344 2.801696 3.013789 2.861670 2.810886 2.825027 2.965435 2.837218 2.904481 2.974947 2.913199 2.959041 3.016807 2.804657 2.967071 2.893405 2.928634 2.610331 2.977989 2.942606 2.845355 2.936849 2.777520 2.912849 2.784407 2.843419 2.930032 2.865738 2.996993 2.845203 2.855795 3.062648 2.929779 3.043287 2.877095 2.875729 2.966273 2.954229 2.926011 2.873865 3.024019 3.195495 3.031977 3.067224 3.053641 3.145614 3.096324 3.362638 3.370067 3.398737 3.611316 3.243872 5.096328 4.585766 5.063765 5.028160 4.986543 5.046911 5.226517 5.153772 5.114892 5.477910 57.404252 57.402219 57.414638 57.409225 57.411237 57.404165 57.407671 57.411467 57.387594 57.397409 57.393098 57.383507 57.383849 57.394408 57.384388 57.396204 57.383170 105.853620 105.845397 105.847891 105.844406 105.845190 105.846271 105.843775 105.843655 105.840471 105.842473 1.407499914407D+03 PT23420.200S Sat Oct 7 14:47:23 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13231 0.85934 0.93727 0.90960 1.16754 1.04830 1.23746 0.40550 0.19892 0.44848 1.13228 0.85941 0.93232 0.90514 1.02232 1.19176 1.24831 0.19232 0.40070 0.45522 1.13228 0.85937 0.94391 0.88664 1.07722 1.19366 1.18936 0.22869 0.35586 0.35741 1.13228 0.85935 0.93779 0.90391 1.24719 1.09449 1.11954 0.39450 0.25563 0.27180 1.13228 0.85950 0.94049 0.90655 0.99777 1.33138 1.13137 0.19879 0.52593 0.39335 1.13228 0.85952 0.93896 0.91414 1.17157 1.30479 0.98815 0.42238 0.50280 0.21460 1.13219 0.85955 0.92745 0.92213 1.02368 1.28965 1.17896 0.24754 0.47578 0.43753 1.13229 0.85951 0.93883 0.92543 1.30186 0.98129 1.17828 0.48154 0.23398 0.40838 1.13227 0.85956 0.94273 0.88605 1.10842 1.24461 1.11383 0.31404 0.44182 0.38449 1.13243 0.85923 0.97118 0.84049 1.11945 1.25180 1.04711 0.30809 0.39506 0.28833 1.17427 0.81393 0.71591 0.65527 0.87854 0.86207 0.90313 0.04874 0.07992 0.17407 1.17453 0.81375 0.75243 0.47154 0.79651 0.79410 0.90413 -0.06685 0.01641 -0.07031 1.17428 0.81409 0.72124 0.59300 0.84370 0.88205 0.91093 -0.02112 0.06051 0.13136 1.17425 0.81414 0.72271 0.64651 0.85492 0.89980 0.92655 0.10555 0.13449 0.22861 1.17428 0.81417 0.72251 0.64046 0.89504 0.84777 0.92464 0.15606 0.09425 0.21983 1.17453 0.81392 0.76263 0.55618 0.82582 0.83324 0.83483 0.01933 0.11561 0.07185 1.17416 0.81413 0.72003 0.74695 0.93049 0.95213 0.86226 0.22563 0.23370 0.14143 1.17428 0.81422 0.74212 0.46383 0.93231 0.86108 0.85553 0.15232 0.16755 0.11950 1.17452 0.81385 0.76539 0.54001 0.71924 0.96674 0.81807 0.03220 0.19357 0.05734 1.17443 0.81412 0.77002 0.44694 0.76854 0.89372 0.90745 0.04480 0.17585 0.17967 1.17439 0.81396 0.74179 0.57654 0.86623 0.90164 0.80407 0.16020 0.08380 0.11323 1.17439 0.81393 0.74116 0.55525 0.86720 0.88486 0.81496 0.10274 0.15521 0.05931 1.17453 0.81379 0.76575 0.41374 0.82063 0.73038 0.91952 0.01114 0.01734 0.06971 1.17439 0.81400 0.74074 0.57351 0.94119 0.74000 0.88801 0.22019 -0.00983 0.09235 1.17459 0.81396 0.81337 0.20138 0.86909 0.79946 0.80361 0.05682 0.07946 0.10657 1.17435 0.81414 0.74423 0.62317 0.86757 0.98372 0.76047 0.11154 0.23350 0.07326 1.17410 0.81425 0.71970 0.74986 0.90613 0.94569 0.92003 0.17259 0.21570 0.20075 0.50259 0.21918 0.51196 0.23982 0.51219 0.24609 0.51256 0.24431 0.51547 0.25766 0.51619 0.25361 0.51323 0.21516 0.50619 0.21468 0.50974 0.23583 0.52122 0.26274 0.51431 0.24565 0.51256 0.22072 0.50756 0.22048 0.51713 0.23883 0.51200 0.22955 0.50829 0.23505 0.51057 0.26815 0.51360 0.27403 0.47144 0.18656 0.48107 0.15077 0.44773 0.10008 0.48022 0.15163 0.50230 0.25081 0.48732 0.18952 0.50596 0.26257 0.47533 0.16329 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 O O O O O O O O O O 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 -0.344713 -0.339788 -0.224415 -0.216480 -0.417405 -0.449186 -0.494469 -0.441385 -0.427805 -0.213162 -0.305857 0.413759 -0.110049 -0.507523 -0.489013 -0.007926 -0.800889 -0.282731 -0.080928 -0.175540 -0.235856 -0.169012 0.263482 -0.174553 0.281696 -0.385958 -0.818790 0.278224 0.248219 0.241719 0.243136 0.226870 0.230202 0.271606 0.279127 0.254431 0.216031 0.240031 0.266722 0.271965 0.244042 0.258455 0.256661 0.221283 0.212376 0.341995 0.368163 0.452191 0.368156 0.246890 0.323159 0.231464 0.361380 0.00000 -18.78084 -18.77757 -18.77292 -18.77111 -18.73958 -10.04281 -10.02686 -10.02473 -10.02291 -9.98983 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0.13001 0.13485 0.13863 0.14163 0.14216 0.14468 0.14831 0.15247 0.15797 0.16045 0.16415 0.16889 0.17188 0.17680 0.18016 0.18356 0.19019 0.19128 0.19668 0.19950 0.20604 0.21174 0.21361 0.21669 0.22599 0.23155 0.23377 0.24096 0.24322 0.25284 0.26350 0.26386 0.27036 0.27798 0.28606 0.29116 0.29858 0.30084 0.31729 0.32389 0.32802 0.32928 0.33207 0.33887 0.34327 0.35108 0.35713 0.36508 0.36821 0.37181 0.37407 0.38082 0.38992 0.39277 0.39639 0.40133 0.40592 0.40735 0.41613 0.42127 0.43310 0.43963 0.44889 0.45794 0.46136 0.46608 0.47592 0.48042 0.48548 0.49341 0.50680 0.51024 0.52252 0.52899 0.53666 0.54796 0.56010 0.57450 0.57956 0.59019 0.60065 0.61321 0.62194 0.63697 0.64820 0.65337 0.67198 0.67570 0.68137 0.70117 0.71060 0.73423 0.74170 0.77040 0.78888 0.78987 0.80018 0.82818 0.83323 0.83890 0.84421 0.85572 0.86131 0.87549 0.87958 0.88590 0.88892 0.90135 0.90210 0.91121 0.91917 0.92876 0.93326 0.94031 0.94544 0.96371 0.97947 0.98502 0.99659 0.99902 1.01541 1.01672 1.02581 1.04199 1.06160 1.06977 1.07589 1.09022 1.10198 1.10794 1.11293 1.13091 1.13851 1.14264 1.14502 1.17292 1.17534 1.17922 1.19188 1.19482 1.20452 1.22188 1.24067 1.24232 1.26251 1.28029 1.29254 1.29867 1.30863 1.33496 1.35251 1.37633 1.39529 1.41237 1.45055 1.49051 1.55930 1.65558 1.67249 1.70669 1.73722 1.76089 1.78392 1.80627 1.83882 1.87072 1.91720 22.36338 22.37682 22.40240 22.45401 22.51049 22.53196 22.55320 22.59588 22.60015 22.61835 22.62805 22.63788 22.64568 22.64886 22.66560 22.68458 22.70298 41.45970 41.50513 41.51371 41.51760 41.52522 41.53548 41.54961 41.55615 41.57868 41.61485 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 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13238 0.85932 0.93891 0.92674 1.14266 1.01929 1.25430 0.41231 0.20923 0.48541 1.13234 0.85937 0.93666 0.92320 0.96880 1.20191 1.26085 0.17114 0.39847 0.45660 1.13238 0.85931 0.94846 0.90938 1.06184 1.22207 1.13701 0.24061 0.38174 0.34997 1.13244 0.85922 0.94876 0.92218 1.26160 1.06454 1.07599 0.42748 0.27832 0.25805 1.13235 0.85945 0.94506 0.92014 1.03382 1.33544 1.06772 0.24599 0.53424 0.36875 1.13232 0.85949 0.94033 0.92392 1.18244 1.27423 0.98843 0.43745 0.49870 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0.47666 0.15355 0.45033 0.11578 0.47754 0.15306 0.50019 0.24827 0.49691 0.21350 0.50510 0.24907 0.47511 0.16306 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 O O O O O O O O O O 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 -0.380562 -0.309339 -0.242761 -0.228588 -0.442961 -0.467785 -0.502261 -0.453285 -0.436336 -0.242669 -0.279505 0.388597 -0.093178 -0.476814 -0.509133 -0.049593 -0.765671 -0.257015 -0.104804 -0.159267 -0.200262 -0.156015 0.253924 -0.134603 0.318869 -0.358920 -0.791580 0.284212 0.242344 0.213598 0.267698 0.242921 0.222951 0.252684 0.262183 0.244580 0.238091 0.229398 0.261098 0.271077 0.237424 0.250796 0.233805 0.218432 0.220518 0.365844 0.369792 0.433892 0.369397 0.251541 0.289585 0.245830 0.361826 0.00000 -1.21585591e+00 -2.36036091e-01 6.19875142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0904 -0.5999 1.5756 3.5204 -151.7101 -163.6457 -175.2011 11.8787 13.9495 -3.8389 11.8088 -0.1267 -11.6821 11.8787 13.9495 -3.8389 -38.7711 -10.8075 72.6872 12.9684 -31.4025 13.0330 -65.7022 37.1803 -0.8538 9.7582 -5883.2997 -3116.4417 -2369.2643 -149.9320 80.0389 -46.0536 14.7603 239.9222 86.8257 -1553.8700 -1492.9363 -916.8112 4.9739 38.8945 3.1889 0 -1413.9008253 3.426E-9 4.54E-5 8.779582,-0.0942216,-8.6853604,8.8315038,10.3711052,-2.8541193 C01 [X(C17H26O10)] -1.2158559 -0.2360361 0.6198751 @ 0.000055336 -0.000028667 -0.000016821 -0.000038752 -0.000073049 -0.000005933 0.000031639 0.000004664 0.000108407 0.000077069 0.000061598 0.000030587 0.000020248 -0.000014036 0.000031932 -0.000022158 -0.000024345 -0.000010969 -0.000096265 0.000097263 0.000032252 0.000005979 0.000021341 -0.000020788 0.000007756 -0.000032800 -0.000044573 -0.000056617 0.000008763 0.000108926 -0.000084084 -0.000033867 -0.000042521 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-0.000025441 -0.000010322 0.000004971 0.000021116 0.000005534 -0.000004121 0.000001480 -0.000031470 0.000004862 -0.000010500 -0.000043186 0.000021296 -0.000015946 0.000012189 -0.000032232 -0.000031102 -0.000018421 -0.000016983 -0.000012135 -0.000017844 -0.000019835 -0.000001604 0.000005241 0.000013473 -0.000002872 0.000004403 0.000013775 -0.000022927 0.000042453 -0.000023359 -0.000047361 -0.000022651 -0.000029340 0.000007640 0.000010237 -0.000036280 0.000003382 0.000006130 -0.000005243 0.000009111 0.000009870 -0.000000285 -0.000016970 0.000064698 -0.000027228 0.000038931 364.1758999999998 AuxInfo=1/0/N:27,17,15,18,14,20,26,25,13,11,22,21,24,16,19,12,23,9,10,6,5,8,7,3,2,1,4/CRV:4.3,6.3,8.3,19.1/rA:53OOOOOOOOOO1CCCCCCCC3CC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s11;s11;s12;s13s14;s2s3s11;s12;s13;s2s4;s3s18;s5s19;s6s21;s4s7;s8s22s23;s1s10;s9s23;s25;s11;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s19;s21;s20;s22;s24;s26;s26;s5;s6;s7;s8;s27;s27;s27;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000179611 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C17H26O10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.1758999999998 0 1 AuxInfo=1/0/N:27,17,15,18,14,20,26,25,13,11,22,21,24,16,19,12,23,9,10,6,5,8,7,3,2,1,4/CRV:4.3,6.3,8.3,19.1/rA:53OOOOOOOOOO1CCCCCCCC3CC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s11;s11;s12;s13s14;s2s3s11;s12;s13;s2s4;s3s18;s5s19;s6s21;s4s7;s8s22s23;s1s10;s9s23;s25;s11;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s19;s21;s20;s22;s24;s26;s26;s5;s6;s7;s8;s27;s27;s27;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11593.inp" -scrdir="/scratch/" chk=000179611-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 000179611 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 16 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000498 0.000104 0.094655 0.016835 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.776101e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2991.9795640040 322 752 322 104 104 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 53 53 53 1.00e+00 60 F C17H26O10 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 0 364.1758999999998 AuxInfo=1/0/N:27,17,15,18,14,20,26,25,13,11,22,21,24,16,19,12,23,9,10,6,5,8,7,3,2,1,4/CRV:4.3,6.3,8.3,19.1/rA:53OOOOOOOOOO1CCCCCCCC3CC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s11;s11;s12;s13s14;s2s3s11;s12;s13;s2s4;s3s18;s5s19;s6s21;s4s7;s8s22s23;s1s10;s9s23;s25;s11;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s19;s21;s20;s22;s24;s26;s26;s5;s6;s7;s8;s27;s27;s27;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2528763 0.1581016 0.1415056 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 117048 LenC2= 20321 LenP2D= 62700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.08D-03 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 311 311 312 312 313 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1413.35976222314 -1413.30636326241 0.053398960736 -1413.73036767622 -0.424004413808 -1413.58332494368 0.147042732535 -1413.86139078260 -0.278065838920 -1413.89890310367 -0.037512321063 -1413.90027903047 -0.001375926809 -1413.90071876224 -0.000439731768 -1413.90074510477 -0.000026342523 -1413.90066371381 0.000081390953 -1413.90066995273 -0.000006238917 -1413.90066635094 0.000003601794 -1413.90067188101 -0.000005530071 -1413.90067214972 -0.000000268715 -1413.90067216782 -0.000000018100 -1413.90067216847 -0.000000000646 -1413.90067216880 -0.000000000333 -1413.90067216885 -0.000000000049 -1413.90067217 18 1.407500768064e+03 -9.296242138104e+03 3.482861133867e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 939524096 MDV= 939310635 LenX= 939310635 LenY= 939206510 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523240 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 2.27D+02 5.26D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 8.57D+01 2.67D+00. 159 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 2.52D-01 2.95D-02. 159 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 1.18D-04 6.32D-04. 102 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 1.10D-08 6.29D-06. 6 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 1.04D-12 8.02D-08. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 1.71D-15 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 747 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.983 -5.747 205.410 4.879 4.009 185.739 364.780 11.683 342.897 5.343 11.657 331.550 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13223.400S Sat Oct 7 15:42:47 2017 -18.81984 -18.80833 -18.80302 -18.79183 -18.78151 -18.78085 -18.77756 -18.77287 -18.77112 -18.73955 -10.04280 -10.02685 -10.02475 -10.02290 -9.98982 -9.97599 -9.97518 -9.97100 -9.96368 -9.93737 -9.93284 -9.93231 -9.91260 -9.91137 -9.90898 -9.90626 -9.89357 -1.01810 -1.01228 -0.98713 -0.96327 -0.96124 -0.94340 -0.94127 -0.93433 -0.92390 -0.90727 -0.79686 -0.73845 -0.72779 -0.71879 -0.69551 -0.69165 -0.67045 -0.63991 -0.62548 -0.61120 -0.59488 -0.57025 -0.56767 -0.55979 -0.53941 -0.52294 -0.51210 -0.50162 -0.48667 -0.47780 -0.47396 -0.46100 -0.45561 -0.45170 -0.44601 -0.44084 -0.43210 -0.43158 -0.42414 -0.41667 -0.41097 -0.40405 -0.40071 -0.39481 -0.37652 -0.37464 -0.37244 -0.36995 -0.36623 -0.36383 -0.35949 -0.35543 -0.34361 -0.34170 -0.33445 -0.33192 -0.32559 -0.32115 -0.31547 -0.31322 -0.30888 -0.30561 -0.30271 -0.29567 -0.29028 -0.28565 -0.27024 -0.26925 -0.26355 -0.26156 -0.25520 -0.24474 -0.23870 -0.23395 -0.23003 -0.20430 -0.20088 -0.05790 -0.02484 0.00141 0.02060 0.02396 0.03760 0.04597 0.05079 0.05727 0.06678 0.07118 0.07448 0.08234 0.08642 0.09446 0.09809 0.10366 0.10543 0.11357 0.11508 0.11954 0.12142 0.12657 0.12791 0.13002 0.13486 0.13864 0.14163 0.14216 0.14470 0.14832 0.15249 0.15798 0.16046 0.16415 0.16890 0.17188 0.17681 0.18017 0.18357 0.19020 0.19128 0.19669 0.19952 0.20604 0.21175 0.21361 0.21669 0.22600 0.23155 0.23378 0.24097 0.24325 0.25284 0.26352 0.26388 0.27038 0.27799 0.28608 0.29117 0.29858 0.30085 0.31728 0.32389 0.32804 0.32930 0.33209 0.33886 0.34327 0.35109 0.35716 0.36508 0.36820 0.37182 0.37408 0.38084 0.38992 0.39274 0.39639 0.40135 0.40592 0.40736 0.41613 0.42130 0.43310 0.43969 0.44892 0.45798 0.46136 0.46608 0.47596 0.48046 0.48550 0.49345 0.50683 0.51026 0.52255 0.52902 0.53669 0.54798 0.56011 0.57454 0.57957 0.59022 0.60066 0.61322 0.62196 0.63699 0.64821 0.65339 0.67198 0.67575 0.68138 0.70119 0.71063 0.73425 0.74172 0.77041 0.78890 0.78987 0.80019 0.82817 0.83325 0.83891 0.84422 0.85574 0.86132 0.87549 0.87959 0.88591 0.88894 0.90134 0.90210 0.91121 0.91917 0.92878 0.93326 0.94031 0.94546 0.96374 0.97949 0.98504 0.99661 0.99903 1.01541 1.01673 1.02577 1.04199 1.06161 1.06979 1.07588 1.09023 1.10196 1.10797 1.11295 1.13092 1.13850 1.14264 1.14503 1.17291 1.17537 1.17924 1.19190 1.19483 1.20454 1.22188 1.24069 1.24233 1.26252 1.28030 1.29255 1.29867 1.30864 1.33492 1.35250 1.37635 1.39532 1.41239 1.45056 1.49052 1.55931 1.65557 1.67248 1.70671 1.73724 1.76088 1.78394 1.80629 1.83883 1.87074 1.91721 22.36339 22.37683 22.40240 22.45402 22.51049 22.53196 22.55320 22.59588 22.60016 22.61835 22.62805 22.63788 22.64568 22.64886 22.66560 22.68459 22.70299 41.45970 41.50514 41.51372 41.51760 41.52523 41.53550 41.54961 41.55616 41.57869 41.61485 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 O O O O O O O O O O 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 -0.380665 -0.309330 -0.242849 -0.228540 -0.442935 -0.467758 -0.502354 -0.453363 -0.436434 -0.242714 -0.279481 0.388752 -0.093226 -0.476898 -0.509086 -0.049364 -0.765644 -0.256968 -0.104996 -0.159285 -0.200338 -0.156141 0.254272 -0.134517 0.319051 -0.358845 -0.791681 0.284188 0.242349 0.213590 0.267697 0.242919 0.222947 0.252638 0.262174 0.244551 0.238049 0.229387 0.261178 0.271071 0.237435 0.250847 0.233808 0.218392 0.220486 0.365841 0.369796 0.433782 0.369399 0.251558 0.289604 0.245838 0.361813 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 O O O O O O O O O O C C C C C C C C C C C C C C C C C -0.380665 -0.309330 -0.242849 -0.228540 -0.077094 -0.097962 -0.068572 -0.083963 -0.074621 -0.242714 0.004707 0.388752 0.149123 0.004390 -0.043220 0.203274 -0.020869 -0.027582 0.156182 0.078150 0.070733 0.094706 0.254272 0.099291 0.319051 0.080032 -0.004681 0.00000 1.25200968e+00 -1.68839573e-01 -5.67400412e-01 2.37983005e+02 -5.74698635e+00 2.05410445e+02 4.87869161e+00 4.00919349e+00 1.85739149e+02 -7.7942 -0.0001 0.0005 0.0009 6.1574 10.5272 28.0528 37.7296 57.5737 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9630 37.6911 57.5515 65.4793 69.4397 87.7347 89.7893 101.5266 109.7723 111.1843 122.7976 131.7938 146.9754 154.9180 172.0887 191.7569 197.4489 220.4539 223.1274 238.3548 246.2142 274.6092 290.1005 296.9879 312.5112 319.1815 335.3657 342.0721 367.9655 380.8131 401.5282 405.6855 410.1544 421.4044 443.0188 457.4921 458.0813 467.5948 490.1965 501.4984 503.2152 518.6852 540.0201 548.7380 568.9947 603.3872 611.3250 657.7814 676.2430 686.4114 713.4088 730.7703 735.4199 740.3575 751.5316 782.8826 815.2705 822.8504 834.5092 840.9315 875.7870 885.4727 905.2018 916.4243 925.0337 938.3674 955.2983 970.3510 976.9154 989.9631 1004.6564 1008.2726 1010.7045 1017.1414 1031.8724 1038.5441 1041.3605 1055.9361 1057.4653 1060.3461 1070.3601 1080.9277 1101.6482 1115.7712 1124.8618 1131.5127 1141.2864 1178.9209 1185.5432 1192.8204 1199.6191 1208.0186 1215.5530 1229.7553 1234.5064 1246.4808 1262.9949 1268.7241 1279.4940 1287.2863 1290.6421 1295.9593 1301.1816 1304.3490 1312.0845 1322.4592 1326.1725 1339.2103 1357.2580 1361.5278 1370.5869 1373.9331 1375.7753 1385.2080 1391.4414 1394.7967 1399.9906 1400.2835 1452.0343 1460.6343 1464.1537 1472.0245 1474.4731 1482.8450 1486.5805 1654.9790 1658.9725 2961.6029 2970.0955 2976.2866 2985.1432 2990.8985 2993.7756 3004.3012 3006.8621 3012.9257 3014.6077 3054.7065 3071.9207 3073.8320 3075.1112 3089.3383 3102.0287 3105.6936 3121.8238 3129.6588 3141.9747 3183.4737 3274.0460 3500.3266 3501.6791 3528.3439 3551.2288 5.0151 5.2220 4.8547 6.1511 5.7081 3.3072 4.7159 4.6420 3.6561 2.1392 3.0873 5.7119 3.0211 2.9718 4.4386 4.3212 4.7709 1.1170 4.1406 4.7783 4.2417 4.9508 3.5883 3.4464 3.4912 3.6591 3.6050 4.2327 5.4944 5.8381 2.6987 2.8179 1.3601 4.6420 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