Gaussian 09 GINC-KIMIK2068 CBGUSER 000003274 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 344.23239999999976 0 1 AuxInfo=1/0/N:16,18,22,13,20,11,15,26,25,12,10,21,19,23,17,9,8,6,14,27,24,7,1,4,5,3,2/CRV:3.3,5.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,23.1,25.1,26.1/rA:53O1OO1OO1CCCCCCCCC3CCC3CC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s6;s9s10;s8;s1s7;s11s14;s7;s9;s13;s17s18;s17;s19;s20;s2s21s22;s2s3;s24;s25;s4s5s26;s6;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s18;s18;s20;s21;s22;s25;s25;s26;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2872.inp" -scrdir="/scratch/" chk=000003274.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000003274 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 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 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 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 R56 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 16 17 17 18 18 18 19 20 20 21 21 22 22 24 25 25 25 26 26 26 14 23 24 24 27 53 27 7 8 11 28 10 14 16 9 13 29 12 17 30 12 31 32 15 33 34 35 36 18 37 38 15 39 40 41 42 43 19 20 19 44 45 21 22 46 23 47 23 48 25 26 49 50 27 51 52 1.2252 1.3602 1.4083 1.2235 1.3579 0.981 1.2218 1.5468 1.5391 1.5342 1.101 1.5361 1.5243 1.529 1.548 1.5304 1.1011 1.5413 1.5277 1.0988 1.5284 1.0988 1.0977 1.5243 1.0952 1.0946 1.0973 1.0949 1.5247 1.0964 1.0974 1.5083 1.092 1.0937 1.0961 1.096 1.0944 1.4118 1.4066 1.5083 1.0974 1.0968 1.4059 1.3965 1.0859 1.3918 1.0882 1.3888 1.0868 1.5149 1.5267 1.0959 1.0962 1.5104 1.096 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 27 7 7 7 8 8 11 6 6 6 10 10 14 6 6 6 9 9 13 8 8 8 12 12 17 7 7 7 12 12 31 6 6 6 15 15 33 9 9 9 10 10 35 8 8 8 18 18 37 1 1 7 11 11 11 14 14 39 7 7 7 41 41 42 9 9 19 13 13 13 19 19 44 17 17 18 17 17 22 19 19 23 20 20 23 2 2 21 2 2 3 24 24 24 26 26 49 25 25 25 27 27 51 4 4 5 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 24 53 8 11 28 11 28 28 10 14 16 14 16 16 9 13 29 13 29 29 12 17 30 17 30 30 12 31 32 31 32 32 15 33 34 33 34 34 10 35 36 35 36 36 18 37 38 37 38 38 7 15 15 14 39 40 39 40 40 41 42 43 42 43 43 19 20 20 19 44 45 44 45 45 18 21 21 22 46 46 23 47 47 23 48 48 21 22 22 3 25 25 26 49 50 49 50 50 27 51 52 51 52 52 5 26 26 114.2532 111.8775 113.3334 104.0956 108.967 115.9095 107.4858 106.7268 112.8467 100.6627 111.6401 108.5193 111.8027 110.7973 113.3653 112.2559 106.3098 109.7055 107.7219 107.1351 108.5293 111.8162 108.7935 114.4597 107.9423 105.0668 113.6006 110.2085 110.0621 108.2185 109.194 105.201 104.1238 111.7671 112.3574 109.8438 111.0968 107.6632 111.6736 110.1686 111.1791 110.1483 107.1371 106.3603 109.7227 110.8754 110.2955 109.1332 109.6478 107.1199 124.4062 123.2904 112.3033 102.3384 111.7963 111.382 111.2674 108.8992 110.8443 111.2119 111.1063 111.7244 106.8338 107.896 107.8559 120.9552 120.7717 118.1261 113.3266 109.3361 108.5829 108.054 109.8887 107.492 122.1906 119.9304 117.8488 121.3233 121.0936 117.5796 120.8163 119.769 119.4135 120.0729 119.5209 120.4054 120.154 120.1873 119.6569 125.1524 109.3493 125.4976 112.7279 108.1364 108.0276 109.8202 109.5735 108.4468 112.6221 109.7485 109.5161 108.2665 108.1651 108.4209 123.7097 109.9997 126.2883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 23 23 53 53 8 8 8 11 11 11 28 28 28 7 7 7 11 11 11 28 28 28 7 7 7 8 8 8 28 28 28 6 6 6 14 14 14 16 16 16 6 6 10 10 16 16 6 6 6 10 10 10 14 14 14 6 6 6 13 13 13 29 29 29 6 6 6 9 9 9 29 29 29 8 8 8 17 17 17 30 30 30 8 8 12 12 30 30 7 7 7 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 8 8 8 37 37 37 38 38 38 1 1 1 7 7 7 9 9 20 20 9 9 19 19 13 13 44 44 45 45 17 17 18 18 17 17 46 46 19 19 47 47 20 20 48 48 2 2 2 3 3 3 24 24 24 49 49 49 50 50 50 25 25 51 51 52 52 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 23 23 24 24 27 27 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 21 22 3 25 5 26 10 14 16 10 14 16 10 14 16 9 13 29 9 13 29 9 13 29 15 33 34 15 33 34 15 33 34 12 31 32 12 31 32 12 31 32 1 15 1 15 1 15 41 42 43 41 42 43 41 42 43 12 17 30 12 17 30 12 17 30 18 37 38 18 37 38 18 37 38 10 35 36 10 35 36 10 35 36 19 20 19 20 19 20 9 35 36 9 35 36 9 35 36 14 39 40 14 39 40 14 39 40 19 44 45 19 44 45 19 44 45 11 39 40 11 39 40 18 21 18 21 22 46 22 46 17 21 17 21 17 21 23 47 23 47 23 48 23 48 2 22 2 22 2 21 2 21 26 49 50 26 49 50 27 51 52 27 51 52 27 51 52 4 5 4 5 4 5 90.4958 -89.9935 0.278 179.9997 0.1994 179.6777 -44.5825 -160.0528 82.3408 82.2128 -33.2576 -150.8639 -164.204 80.3256 -37.2808 50.3203 175.3266 -67.8377 -69.9724 55.034 171.8696 170.7852 -64.2084 52.6272 41.8485 -76.6665 162.1683 167.0175 48.5026 -72.6626 -73.3263 168.1587 46.9935 47.5489 -74.0776 170.3352 158.212 36.5855 -79.0017 -79.288 159.0854 43.4983 -165.9737 13.9437 75.3584 -104.7242 -47.7497 132.1677 57.8852 176.7531 -62.7429 -174.6268 -55.759 64.745 -53.4372 65.4306 -174.0654 -56.2908 176.5131 60.9193 177.3409 50.1449 -65.4489 61.0456 -66.1504 178.2558 167.8856 47.2634 -71.2228 -65.1198 174.258 55.7718 51.5453 -69.0768 172.437 58.3072 -64.4337 177.9125 -176.0274 61.2317 -56.4221 -59.4463 177.8129 60.1591 -19.8101 164.6802 -143.7375 40.7528 98.0376 -77.472 -55.5144 67.2381 -177.4775 67.2145 -170.0331 -54.7487 -178.777 -56.0245 59.2599 -31.7321 -150.8991 84.4812 88.0922 -31.0748 -155.6946 -152.8966 87.9364 -36.6833 47.5497 -73.0469 169.9501 169.2214 48.6248 -68.3782 -73.7324 165.671 48.668 -169.175 -49.6369 72.8324 10.9065 130.4446 -107.0861 3.1619 -178.8846 178.7874 -3.2591 178.3659 -0.937 2.732 -176.5708 -17.1732 164.8326 104.1466 -73.8476 -138.8454 43.1604 1.8933 -178.5117 179.9346 -0.4704 -0.7693 179.5462 178.5572 -1.1273 179.6404 0.127 0.044 -179.4693 179.7904 -0.6964 -0.5279 178.9853 176.7609 -61.6355 55.5427 -3.5186 118.085 -124.7368 -177.772 61.5385 -57.3725 61.5835 -59.106 -178.017 -57.4375 -178.127 62.9619 176.863 -3.6754 -61.6016 117.86 55.6897 -124.8487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 17488 LenP2D= 54095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.81D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00139 0.00155 0.00282 0.00439 0.00499 0.00536 0.00585 0.00661 0.00667 0.00940 0.01222 0.01389 0.01548 0.01605 0.01857 0.01927 0.02069 0.02098 0.02165 0.02207 0.02220 0.02236 0.02447 0.02554 0.03086 0.03276 0.03496 0.03771 0.03811 0.03931 0.03954 0.04098 0.04256 0.04263 0.04485 0.04651 0.04757 0.04769 0.04995 0.05082 0.05088 0.05110 0.05334 0.05355 0.05433 0.05469 0.05521 0.05640 0.05654 0.05788 0.05930 0.05980 0.06444 0.07010 0.07420 0.07909 0.08049 0.08266 0.08336 0.08489 0.08581 0.09228 0.09324 0.09503 0.10001 0.10712 0.11503 0.12304 0.12773 0.12915 0.13204 0.15100 0.15378 0.15813 0.15889 0.15983 0.16017 0.16042 0.16103 0.16383 0.18071 0.19083 0.20211 0.20662 0.21506 0.21885 0.22390 0.22452 0.23046 0.23802 0.23914 0.24674 0.24797 0.24959 0.25044 0.25159 0.25573 0.27002 0.27218 0.27525 0.27906 0.28143 0.28617 0.28857 0.29532 0.29639 0.29837 0.30098 0.30484 0.30690 0.30872 0.31067 0.31362 0.33544 0.33589 0.33796 0.33861 0.33879 0.33958 0.33962 0.33978 0.34039 0.34044 0.34068 0.34083 0.34103 0.34128 0.34152 0.34200 0.34250 0.34287 0.34347 0.34372 0.34558 0.34671 0.34966 0.35271 0.35359 0.37003 0.39700 0.41054 0.42149 0.43988 0.45797 0.46206 0.47439 0.51118 0.52200 0.67430 0.91064 0.92495 0.94011 RFO step: Lambda=-2.03161980D-08. 1 2 0.00050866 0.00000042 0.00000011 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 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 2.37141 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0.00039 0.00039 0.00043 0.00041 0.00040 0.00043 0.00042 0.00006 0.00012 0.00012 0.00013 0.00020 0.00020 0.00004 0.00010 0.00010 0.00017 0.00017 0.00019 0.00011 0.00010 0.00013 0.00018 0.00018 0.00020 -0.00016 -0.00016 -0.00014 -0.00020 -0.00020 -0.00018 -0.00019 -0.00019 -0.00017 -0.00040 -0.00046 -0.00040 -0.00045 -0.00042 -0.00048 0.00021 0.00022 0.00018 0.00023 0.00024 0.00020 0.00020 0.00021 0.00017 -0.00034 -0.00037 -0.00044 -0.00042 -0.00045 -0.00053 -0.00038 -0.00041 -0.00048 -0.00022 -0.00011 -0.00011 -0.00019 -0.00008 -0.00009 -0.00024 -0.00013 -0.00013 0.00041 0.00043 0.00056 0.00031 0.00034 0.00047 0.00030 0.00019 0.00035 0.00025 -0.00019 -0.00024 -0.00024 -0.00029 0.00004 0.00014 -0.00001 0.00009 -0.00004 0.00007 -0.00005 0.00010 -0.00015 -0.00001 0.00004 -0.00003 0.00009 0.00002 0.00006 -0.00017 -0.00008 -0.00031 -0.00003 0.00017 0.00004 0.00024 0.00065 0.00075 0.00071 0.00068 0.00078 0.00074 0.00001 -0.00011 -0.00010 -0.00004 -0.00016 -0.00015 -0.00002 -0.00013 -0.00013 0.00057 0.00048 0.00070 0.00061 0.00071 0.00062 2.37141 2.71072 2.64966 2.36317 2.64754 1.88204 2.36437 2.95500 2.92590 2.95032 2.10235 2.96690 2.92324 2.91483 2.93263 2.91882 2.10444 2.93420 2.90545 2.10563 2.91924 2.09705 2.09011 2.92486 2.08996 2.08470 2.09373 2.08967 2.91234 2.09366 2.09483 2.90614 2.08639 2.09561 2.08981 2.08762 2.08746 2.69356 2.68475 2.88665 2.09802 2.09134 2.68225 2.65580 2.06856 2.66227 2.06275 2.66561 2.06691 2.87159 2.90604 2.09421 2.08425 2.86231 2.09387 2.08548 2.19136 1.90698 1.98901 1.82383 1.87370 2.03228 1.86941 1.86709 1.92750 1.79812 2.00043 1.85141 1.93280 1.94391 1.96658 1.97009 1.86582 1.92030 1.86492 1.86955 1.90825 1.94958 1.87958 1.99380 1.86386 1.86289 1.97161 1.92085 1.88875 1.88878 1.93373 1.85681 1.81658 1.93649 1.95452 1.92517 1.96167 1.87057 1.93439 1.90748 1.93847 1.93724 1.88508 1.85995 1.91974 1.92793 1.91358 1.91537 1.91830 1.86831 2.18297 2.18772 1.91247 1.83792 2.01147 1.94160 1.93801 1.87190 1.85954 1.93879 1.91684 1.94867 1.88164 1.88307 1.89287 2.12235 2.10027 2.05970 1.97085 1.90150 1.93114 1.89627 1.91000 1.84979 2.12592 2.10251 2.05472 2.12955 2.09111 2.06252 2.09004 2.09362 2.09950 2.07579 2.12413 2.08326 2.19959 1.97484 2.10875 2.18550 1.90064 2.19685 1.95060 1.88864 1.90884 1.90991 1.95632 1.84544 1.95318 1.91289 1.95728 1.88687 1.90429 1.84497 2.12997 1.93805 2.21496 -0.04082 3.10071 -0.03195 3.08942 -0.02128 3.10020 -0.83311 -2.80406 1.36437 1.40416 -0.56679 -2.68155 -2.90022 1.41201 -0.70275 0.90397 3.09242 -1.13959 -1.22186 0.96658 3.01775 2.97354 -1.12120 0.92997 0.64977 -1.42070 2.77314 2.86043 0.78996 -1.29938 -1.33372 2.87899 0.78965 0.88937 -1.22383 3.03703 2.82598 0.71278 -1.30955 -1.34564 2.82434 0.80201 -2.86809 0.28097 1.38906 -1.74507 -0.71532 2.43374 0.82322 2.90321 -1.27963 3.01794 -1.18525 0.91509 -1.20939 0.87060 2.97095 -0.97701 3.08201 1.04191 3.09096 0.86679 -1.17331 1.06709 -1.15708 3.08601 2.93324 0.81627 -1.23858 -1.13668 3.02953 0.97468 0.88427 -1.23270 2.99563 1.02537 -1.11509 3.12093 -3.05878 1.08395 -0.96322 -1.00357 3.13916 1.09199 -0.33667 2.85066 -2.51392 0.67341 1.71350 -1.38236 -1.00808 1.11500 -3.13522 1.12321 -3.03690 -1.00393 -3.13056 -1.00748 1.02549 -0.46745 -2.60938 1.55483 1.61076 -0.53117 -2.65015 -2.58607 1.55518 -0.56379 0.82684 -1.28173 2.97449 2.95131 0.84274 -1.18423 -1.28167 2.89294 0.86597 -3.01861 -0.83020 1.19498 0.11549 2.30390 -1.95410 0.04894 -3.10284 -3.13736 -0.00595 3.10527 -0.03221 0.00780 -3.12969 -0.29643 2.85508 1.81512 -1.31655 -2.45578 0.69573 0.00050 3.13389 3.13232 -0.01748 -0.00402 3.13957 3.13353 -0.00607 -3.13820 0.00346 0.01162 -3.12990 3.13991 -0.00175 -0.00363 3.13790 2.80007 -1.37900 0.62336 -0.36190 1.74222 -2.53861 2.78004 0.68696 -1.35644 0.68838 -1.40470 2.83508 -1.35312 2.83698 0.79358 2.85996 -0.30295 -1.31497 1.80530 0.68352 -2.47939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000006 0.002290 0.000509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.541235e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 16 17 17 18 18 18 19 20 20 21 21 22 22 24 25 25 25 26 26 26 14 23 24 24 27 53 27 7 8 11 28 10 14 16 9 13 29 12 17 30 12 31 32 15 33 34 35 36 18 37 38 15 39 40 41 42 43 19 20 19 44 45 21 22 46 23 47 23 48 25 26 49 50 27 51 52 1.2549 1.4345 1.4022 1.2505 1.401 0.9959 1.2512 1.5637 1.5483 1.5613 1.1125 1.57 1.5469 1.5424 1.5519 1.5446 1.1136 1.5527 1.5375 1.1142 1.5448 1.1097 1.106 1.5477 1.1059 1.1032 1.1079 1.1058 1.5411 1.1079 1.1085 1.5378 1.1041 1.109 1.1059 1.1047 1.1046 1.4253 1.4207 1.5275 1.1102 1.1067 1.4194 1.4054 1.0946 1.4088 1.0915 1.4106 1.0938 1.5196 1.5378 1.1082 1.1029 1.5147 1.108 1.1036 -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 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 23 27 7 7 7 8 8 11 6 6 6 10 10 14 6 6 6 9 9 13 8 8 8 12 12 17 7 7 7 12 12 31 6 6 6 15 15 33 9 9 9 10 10 35 8 8 8 18 18 37 1 1 7 11 11 11 14 14 39 7 7 7 41 41 42 9 9 19 13 13 13 19 19 44 17 17 18 17 17 22 19 19 23 20 20 23 2 2 21 2 2 3 24 24 24 26 26 49 25 25 25 27 27 51 4 4 5 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 24 53 8 11 28 11 28 28 10 14 16 14 16 16 9 13 29 13 29 29 12 17 30 17 30 30 12 31 32 31 32 32 15 33 34 33 34 34 10 35 36 35 36 36 18 37 38 37 38 38 7 15 15 14 39 40 39 40 40 41 42 43 42 43 43 19 20 20 19 44 45 44 45 45 18 21 21 22 46 46 23 47 47 23 48 48 21 22 22 3 25 25 26 49 50 49 50 50 27 51 52 51 52 52 5 26 26 125.5565 109.2596 113.9621 104.4999 107.3541 116.4401 107.1105 106.9747 110.4373 103.025 114.6179 106.0789 110.7386 111.3785 112.6782 112.8802 106.9047 110.0253 106.8505 107.1134 109.3319 111.7037 107.6926 114.2396 106.7889 106.7347 112.9639 110.0564 108.2175 108.2183 110.7953 106.3889 104.0857 110.9544 111.9821 110.3059 112.3952 107.173 110.8256 109.2921 111.0671 110.9984 108.0089 106.5668 109.9888 110.462 109.6407 109.7447 109.9114 107.0472 125.0763 125.3452 109.577 105.3076 115.2473 111.2515 111.0376 107.2534 106.5375 111.0824 109.8234 111.6501 107.8111 107.8942 108.4564 121.6037 120.3351 118.0111 112.9184 108.9483 110.6464 108.6543 109.432 105.985 121.8061 120.4646 117.727 122.0155 119.8088 118.1753 119.7519 119.9533 120.2931 118.9341 121.7038 119.362 126.0244 113.1543 120.8213 125.2211 108.8938 125.8739 111.7621 108.2112 109.3675 109.4249 112.0914 105.7382 111.9123 109.5949 112.1482 108.1061 109.1083 105.7103 122.0367 111.0442 126.9078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 23 23 53 53 8 8 8 11 11 11 28 28 28 7 7 7 11 11 11 28 28 28 7 7 7 8 8 8 28 28 28 6 6 6 14 14 14 16 16 16 6 6 10 10 16 16 6 6 6 10 10 10 14 14 14 6 6 6 13 13 13 29 29 29 6 6 6 9 9 9 29 29 29 8 8 8 17 17 17 30 30 30 8 8 12 12 30 30 7 7 7 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 8 8 8 37 37 37 38 38 38 1 1 1 7 7 7 9 9 20 20 9 9 19 19 13 13 44 44 45 45 17 17 18 18 17 17 46 46 19 19 47 47 20 20 48 48 2 2 2 3 3 3 24 24 24 49 49 49 50 50 50 25 25 51 51 52 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 23 23 24 24 27 27 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 21 22 3 25 5 26 10 14 16 10 14 16 10 14 16 9 13 29 9 13 29 9 13 29 15 33 34 15 33 34 15 33 34 12 31 32 12 31 32 12 31 32 1 15 1 15 1 15 41 42 43 41 42 43 41 42 43 12 17 30 12 17 30 12 17 30 18 37 38 18 37 38 18 37 38 10 35 36 10 35 36 10 35 36 19 20 19 20 19 20 9 35 36 9 35 36 9 35 36 14 39 40 14 39 40 14 39 40 19 44 45 19 44 45 19 44 45 11 39 40 11 39 40 18 21 18 21 22 46 22 46 17 21 17 21 17 21 23 47 23 47 23 48 23 48 2 22 2 22 2 21 2 21 26 49 50 26 49 50 27 51 52 27 51 52 27 51 52 4 5 4 5 4 -2.2687 177.7152 -1.8588 176.9811 -1.2263 177.6264 -47.73 -160.6579 78.1735 80.4567 -32.4712 -153.6399 -166.168 80.9042 -40.2645 51.7898 177.1816 -65.2974 -70.0137 55.3781 172.899 170.3668 -64.2414 53.2796 37.215 -81.4193 158.8755 163.8777 45.2434 -74.4618 -76.4297 164.936 45.2308 50.9636 -70.1118 174.0152 161.9235 40.8482 -75.0249 -77.0932 161.8314 45.9584 -164.3148 16.1076 79.6023 -99.9754 -40.9673 139.455 47.1462 166.3189 -73.3394 172.8929 -67.9343 52.4074 -69.3156 49.8571 170.1988 -55.9817 176.5792 59.69 177.0912 49.6521 -67.2371 61.1377 -66.3014 176.8094 168.0528 46.7595 -70.9764 -65.1332 173.5735 55.8376 50.6547 -70.6386 171.6255 58.7584 -63.8807 178.8241 -175.2439 62.117 -55.1782 -57.4893 179.8715 62.5764 -19.2667 163.3569 -144.014 38.6096 98.2004 -79.1759 -57.7705 63.8723 -179.6448 64.342 -174.0152 -57.5323 -179.3791 -57.7363 58.7466 -26.7634 -149.4856 89.1106 92.3139 -30.4083 -151.8121 -148.1492 89.1285 -32.2752 47.3872 -73.4313 170.4323 169.1089 48.2904 -67.846 -73.4209 165.7606 49.6243 -172.9768 -47.5917 68.4351 6.5995 131.9846 -111.9886 2.787 -177.7904 -179.7778 -0.3553 177.93 -1.8318 0.4609 -179.3009 -16.9861 163.5761 103.9995 -75.4382 -140.7036 39.8587 0.0314 179.5531 179.477 -1.0013 -0.2325 179.886 179.533 -0.3484 -179.8093 0.2079 0.6707 -179.3121 179.9051 -0.11 -0.2106 179.7743 160.3951 -79.0534 35.6753 -20.7745 99.777 -145.4943 159.2845 39.3664 -77.7123 39.4438 -80.4744 162.4469 -77.5269 162.555 45.4763 163.8314 -17.3849 -75.3824 103.4013 39.1222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.23239999999976 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-0.01864 0.00390 -0.06918 -0.00081 0.13553 -0.45281 -0.07596 -0.02849 -0.04130 0.00752 0.35934 0.01461 0.01302 0.04829 -0.01459 -0.12694 0.00626 -0.00697 0.25603 0.22827 -0.00627 0.09510 -0.00400 -0.00011 -0.03281 0.00324 -0.00722 -0.01034 -0.05741 -0.01560 0.00298 0.00088 -0.00403 0.00928 0.05012 0.00057 0.00047 0.00059 0.00072 0.00054 0.00014 0.00065 -0.00016 0.00150 -0.00489 0.00263 0.00356 0.00213 0.00009 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 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 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 -1.7381 1.9728 -0.6937 2.7192 -175.6292 -158.4429 -156.6236 22.2925 9.0371 -9.3876 -12.0640 5.1223 6.9416 22.2925 9.0371 -9.3876 -524.8209 6.7112 13.0746 -20.3065 52.6271 -107.3092 12.4114 -3.6204 5.0732 25.9018 -21928.6755 -1384.8728 -970.3268 1780.2433 1216.3393 -19.3029 -8.8627 -18.0463 -19.4199 -4022.3803 -3736.9591 -395.0537 -174.4305 -20.4311 -15.5734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.23239999999976 AuxInfo=1/0/N:16,18,22,13,20,11,15,26,25,12,10,21,19,23,17,9,8,6,14,27,24,7,1,4,5,3,2/CRV:3.3,5.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,23.1,25.1,26.1/rA:53O1OO1OO1CCCCCCCCC3CCC3CC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s6;s9s10;s8;s1s7;s11s14;s7;s9;s13;s17s18;s17;s19;s20;s2s21s22;s2s3;s24;s25;s4s5s26;s6;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s18;s18;s20;s21;s22;s25;s25;s26;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7732410 0.0520966 0.0504714 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= 292 293 293 293 293 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 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= 17191 LenP2D= 53146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.30D-04 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= 291 291 291 291 291 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1227.87512457024 -1227.81803553160 0.057089038638 -1228.27770449058 -0.459668958984 -1228.11689051361 0.160813976967 -1228.44184521171 -0.324954698093 -1228.49744895679 -0.055603745079 -1228.49986224949 -0.002413292699 -1228.50046613175 -0.000603882266 -1228.50053598910 -0.000069857352 -1228.50054777433 -0.000011785227 -1228.50102671485 -0.000478940515 -1228.50104123186 -0.000014517017 -1228.50103652804 0.000004703826 -1228.50104211544 -0.000005587402 -1228.50104229453 -0.000000179095 -1228.50104229854 -0.000000004009 -1228.50104229903 -0.000000000489 -1228.50104229919 -0.000000000164 -1228.50104229917 0.000000000025 -1228.50104230 19 1.224094107179e+03 -7.641199084358e+03 2.801300211185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 402653184 MDV= 402440259 LenX= 402440259 LenY= 402336134 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. -6.83810594e-01 7.76139882e-01 -2.72921152e-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 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 0.034612542 -0.035198485 0.000468711 -0.043458536 0.003460826 0.000818289 0.017932713 -0.017750275 -0.019294741 -0.006863980 -0.016562801 -0.023851169 -0.020607194 0.026375032 0.031817002 -0.014426037 -0.000417134 0.008465633 0.002354565 0.007876695 -0.013617297 0.002771773 0.004765557 0.002896372 -0.000961127 -0.003622904 -0.007005599 -0.001820676 -0.001408909 0.007213659 -0.002055333 0.015395540 -0.000197283 -0.002253859 -0.000111542 0.002039120 -0.001043142 -0.001682056 -0.001660876 -0.006918315 0.006892826 -0.000557563 -0.011555170 0.003197011 0.007636232 0.002263849 -0.005855850 -0.001594663 0.007452849 -0.000216194 0.000716894 0.001647678 0.003737281 0.000762649 -0.003373413 0.001708427 -0.003434544 0.000241135 -0.001459132 0.001043917 0.001569092 0.004764749 -0.001737625 0.001056659 -0.010561735 0.011243307 0.045547265 0.001788910 -0.001733231 -0.033438515 0.011782792 0.012483160 0.000409728 0.000593688 -0.001177064 0.004372632 0.002358226 0.001494555 0.032288855 -0.010914802 -0.007827763 0.001686555 -0.000024348 -0.006704713 -0.004372464 -0.004680379 -0.004768768 0.006914411 0.003589453 0.006463011 0.002024160 0.003689095 0.006157250 0.004044797 -0.004438438 -0.002198696 -0.003551822 -0.000525968 0.005665327 -0.003223827 0.006127666 -0.000062633 -0.004085227 -0.001788429 -0.005716476 -0.004159945 -0.003137256 0.005734128 0.004432146 0.003447778 -0.005205551 0.002281238 0.002722406 0.005797259 0.010153006 0.000560387 0.002006191 0.006869961 0.003649613 -0.003651501 0.002262296 0.003454207 -0.004697606 0.002667420 -0.005073938 0.001548885 -0.006854370 -0.000480859 -0.001651178 -0.001228379 -0.000093002 -0.007948563 -0.005572849 0.005066379 -0.001357079 0.004483164 -0.004588340 0.001850177 -0.002949872 0.004253710 -0.002882534 -0.004828643 -0.002642978 0.003194636 -0.001761664 0.003682897 0.006847200 -0.001525662 0.005677157 0.005310652 0.001051002 -0.005951733 -0.004614817 0.001273179 -0.003950684 -0.006385387 -0.011774648 0.002519865 0.001860701 0.045547265 0.010135989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1228.52484122991 -1228.52486535684 -0.000024126924 -1228.52486512012 0.000000236713 -1228.52486550199 -0.000000381864 -1228.52486557727 -0.000000075281 -1228.52486558528 -0.000000008016 -1228.52486558546 -0.000000000180 -1228.52486558549 -0.000000000027 -1228.52486558555 -0.000000000057 -1228.52486559 9 1.222522672039e+03 -7.558643702384e+03 2.760949146162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 402653184 MDV= 402440259 LenX= 402440259 LenY= 402336134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.095559 0.097969 0.103047 0.104906 0.109092 0.112707 0.121645 0.122410 0.125950 0.129832 0.130954 0.138814 0.140820 0.141112 0.147384 0.149719 0.154840 0.158269 0.161441 0.166084 0.167766 0.170452 0.172876 0.175109 0.179886 0.183956 0.185282 0.188656 0.195455 0.197796 0.200880 0.204924 0.208806 0.211801 0.219861 0.222611 0.227142 0.233807 0.237660 0.247338 0.250963 0.254399 0.258843 0.264442 0.269572 0.272146 0.277753 0.283408 0.287990 0.291114 0.298447 0.306517 0.308142 0.311345 0.315697 0.320104 0.323629 0.327957 0.343684 0.345790 0.347697 0.352449 0.354488 0.357891 0.362107 0.367455 0.368906 0.374087 0.377720 0.387554 0.393540 0.397271 0.398864 0.405770 0.407892 0.415415 0.418353 0.422800 0.426948 0.437155 0.440031 0.444966 0.451791 0.465821 0.470012 0.473936 0.483094 0.490043 0.490783 0.493284 0.506181 0.507674 0.519283 0.519904 0.525251 0.529469 0.541596 0.547188 0.553030 0.563370 0.578146 0.586579 0.600883 0.603914 0.617846 0.622815 0.633405 0.642818 0.646348 0.659544 0.671210 0.675251 0.692070 0.709395 0.718162 0.729467 0.737320 0.754822 0.760961 0.784647 0.794712 0.794776 0.809911 0.816504 0.839491 0.848973 0.857231 0.863298 0.871085 0.881784 0.889973 0.901996 0.906331 0.914247 0.914999 0.928085 0.931713 0.933560 0.948208 0.960218 0.967908 0.981631 0.984336 0.987493 1.005464 1.024026 1.038708 1.049664 1.072344 1.080665 1.085557 1.092859 1.103714 1.116050 1.120247 1.133941 1.139416 1.161273 1.165326 1.176429 1.185765 1.201586 1.214466 1.231741 1.238966 1.248882 1.253039 1.279713 1.301932 1.328617 1.342968 1.360467 1.424544 1.425573 1.448135 1.459135 1.500285 1.555311 1.584953 1.592747 1.659236 1.671739 1.745204 1.750266 22.326966 22.344536 22.412555 22.454031 22.532698 22.559775 22.580610 22.586090 22.591251 22.603927 22.614395 22.644499 22.647759 22.671875 22.679081 22.692435 22.707461 22.715433 22.733448 22.751040 22.761954 22.804858 41.440462 41.498745 41.515313 41.537125 41.568882 29.114791 29.116116 29.117265 29.116754 29.116552 15.958132 15.957724 15.955242 15.956597 15.955832 15.955526 15.954079 15.957258 15.953843 15.956845 15.953665 15.954011 15.957228 15.955638 15.957269 15.952468 15.957064 15.957254 15.956421 15.956959 15.956923 15.956043 2.509766 2.516669 2.806146 2.649324 2.855110 1.394760 1.433435 1.500473 1.467921 1.378107 1.477213 1.643422 1.515823 1.620234 1.532903 1.573418 1.459972 1.715946 1.461617 1.454695 1.539598 1.557047 1.502325 1.562314 1.198685 1.400432 1.253181 1.186540 1.214147 1.357875 2.082745 1.184751 1.928492 1.289597 1.584903 1.339844 1.498202 1.631364 1.169474 1.311902 1.311457 1.373047 1.360291 1.232160 1.153827 1.468260 1.612790 1.249468 1.871954 1.666814 1.375308 1.591390 1.420403 1.298533 1.418844 1.572959 1.475862 1.713699 1.285630 1.330876 1.518899 1.606944 2.400196 1.458889 1.423747 1.497009 1.458822 2.390990 2.449189 1.192024 1.478060 2.229120 2.062085 2.018016 2.256664 1.385334 1.839254 1.625058 2.254297 1.113937 1.140266 1.134396 1.306489 1.385282 1.389137 1.302109 1.164777 1.161998 1.580133 1.095130 1.402791 1.259260 1.348590 1.251517 1.801882 1.245970 1.452210 1.341340 1.656771 1.498429 1.286331 1.346122 1.209849 1.350244 1.315364 1.353237 1.432149 1.357100 1.435329 1.329902 1.632459 1.430420 1.793622 1.508059 1.294898 1.509621 1.494451 1.255963 1.742287 1.525475 1.403527 1.474676 1.494687 1.462816 1.340570 1.295055 1.336969 1.222849 1.354261 1.757910 1.622593 1.568413 1.633809 1.560750 1.813566 1.573179 1.643410 1.751566 1.789794 1.606748 1.813517 1.497619 1.606261 1.745965 1.716997 1.598320 2.112799 1.665256 1.984721 1.800773 1.944398 1.980664 2.164298 2.009794 2.314324 1.935766 2.194177 1.632824 2.103873 2.138930 2.081961 1.889557 2.003079 2.324120 2.160141 2.060560 2.208978 2.100497 3.042551 2.096521 1.910121 2.362048 2.011659 2.903716 2.316008 2.078438 2.302479 2.228877 2.233264 2.347923 2.209821 2.220729 2.076207 2.063330 2.116597 2.093024 2.377747 2.249183 2.614848 2.520781 2.919293 2.475265 2.408322 2.142690 1.925465 2.112844 2.251765 2.188502 2.565048 2.222351 2.259281 2.399916 2.625610 2.540385 2.413850 2.359986 2.452429 2.623015 2.497316 2.786770 2.559023 2.601947 2.663764 2.810292 2.601951 2.741546 2.710161 2.786666 2.751190 2.921381 2.761145 2.965387 2.959922 2.975342 2.963663 2.870929 2.944845 2.907271 2.687583 2.964381 2.907396 2.925687 3.012292 2.949394 2.838064 2.700383 2.832011 2.739956 2.734198 2.681234 2.742322 2.724725 2.702808 2.714474 2.784691 2.763845 2.867348 2.735037 2.983585 2.935227 3.022118 2.881073 2.920344 2.824850 2.833845 2.995612 2.966686 3.050550 2.939013 3.002906 3.005248 4.707497 3.322506 3.248880 4.998108 5.144247 5.180355 5.300348 57.409331 57.407116 57.402937 57.416011 57.415478 57.406887 57.402557 57.404039 57.415888 57.409255 57.404647 57.379009 57.408655 57.396743 57.380862 57.374664 57.401255 57.394354 57.396459 57.395275 57.396242 57.386315 105.855058 105.849595 105.843410 105.840459 105.841386 1.222522672039D+03 PT36969.400S 2017-04-12T21:21:01.000+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 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 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 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 1.13247 0.85918 0.97555 0.83800 1.18666 1.21951 0.98954 0.29108 0.32623 0.34317 1.13227 0.85935 0.94412 0.89760 1.04063 1.22565 1.20294 0.17096 0.41066 0.38650 1.13251 0.85914 0.97805 0.84581 1.29008 1.04202 1.05845 0.37771 0.30283 0.29679 1.13229 0.85943 0.95242 0.86924 1.03949 1.23845 1.19926 0.22179 0.46635 0.41514 1.13248 0.85921 0.97542 0.83871 1.27463 1.04232 1.08243 0.39246 0.31747 0.30064 1.17429 0.81393 0.71585 0.64046 0.87752 0.85923 0.89825 0.06839 0.04292 0.11199 1.17426 0.81384 0.72094 0.53452 0.87275 0.87780 0.87056 -0.05039 -0.03205 -0.06486 1.17427 0.81399 0.71824 0.58776 0.87575 0.87931 0.88418 0.01774 0.03292 0.08784 1.17426 0.81391 0.71917 0.59986 0.86958 0.88035 0.89652 0.03637 0.09437 0.10062 1.17424 0.81408 0.72136 0.65472 0.87176 0.91776 0.89087 0.10523 0.22336 0.15688 1.17421 0.81417 0.72021 0.62738 0.86164 0.92032 0.90914 0.09592 0.24924 0.17423 1.17424 0.81412 0.72205 0.63222 0.87265 0.87668 0.93043 0.09087 0.11825 0.25239 1.17422 0.81414 0.71933 0.65854 0.87494 0.88676 0.92611 0.08259 0.12296 0.26396 1.17466 0.81364 0.79647 0.36013 0.89661 0.89428 0.66935 0.09257 0.07112 0.18511 1.17419 0.81412 0.72617 0.62011 0.90022 0.88123 0.93305 0.10979 0.09842 0.26664 1.17420 0.81422 0.72523 0.70984 0.93131 0.91809 0.88071 0.24170 0.23024 0.17243 1.17434 0.81369 0.74938 0.46775 0.90467 0.85807 0.83833 -0.07797 -0.01669 0.01478 1.17420 0.81412 0.72174 0.65231 0.88445 0.90989 0.90929 0.12216 0.21540 0.18869 1.17435 0.81377 0.75217 0.42557 0.92067 0.85281 0.82677 -0.15312 0.00836 0.08140 1.17432 0.81397 0.74977 0.55032 0.92435 0.86817 0.84665 0.05599 0.19804 0.19328 1.17430 0.81392 0.74721 0.56387 0.93229 0.87439 0.84502 0.13365 0.24080 0.21526 1.17431 0.81400 0.74884 0.54558 0.93434 0.86000 0.85327 0.11231 0.16988 0.20577 1.17429 0.81392 0.77081 0.28814 0.76834 0.91957 0.90627 -0.06792 -0.01026 0.04853 1.17464 0.81392 0.80555 0.26406 0.90840 0.76355 0.76958 0.08224 0.11718 0.10768 1.17418 0.81419 0.72510 0.64013 0.84700 0.93754 0.92587 0.08197 0.19193 0.16313 1.17418 0.81422 0.72772 0.62040 0.84806 0.93631 0.92778 0.07234 0.18834 0.15974 1.17460 0.81397 0.80929 0.20566 0.91665 0.76081 0.78236 0.12660 0.13980 0.10370 0.52218 0.24339 0.52130 0.23899 0.51923 0.25230 0.51976 0.26264 0.51655 0.24482 0.52073 0.25142 0.52055 0.23818 0.51789 0.24583 0.52161 0.27276 0.51978 0.26151 0.51971 0.25079 0.51313 0.23362 0.51161 0.23514 0.51497 0.26473 0.51216 0.24584 0.51579 0.26182 0.51631 0.25055 0.51789 0.25152 0.52189 0.24726 0.51762 0.23182 0.51727 0.23938 0.50821 0.22681 0.50829 0.22975 0.50833 0.22260 0.50834 0.22618 0.47797 0.14175 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 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 -0.161379 -0.270675 -0.183380 -0.393868 -0.215775 -0.202828 0.282634 -0.071998 -0.185003 -0.530266 -0.546467 -0.483905 -0.523558 0.046067 -0.523940 -0.797968 0.273648 -0.592249 0.297271 -0.374850 -0.540698 -0.418304 0.388313 0.193195 -0.501038 -0.469101 0.166564 0.234431 0.239708 0.228478 0.217592 0.238632 0.227847 0.241268 0.236282 0.205627 0.218710 0.229506 0.253249 0.253258 0.220302 0.242003 0.222389 0.233139 0.230583 0.230851 0.250562 0.243355 0.264981 0.261965 0.269079 0.265482 0.380282 0.00000 -10.04874 -10.04666 -9.98331 -9.97460 -9.92963 -9.92792 -9.91991 -9.91816 -9.91648 -9.91242 -9.91153 -9.90989 -9.90914 -9.90737 -9.90683 -9.90649 -9.90458 -9.90382 -9.90364 -9.90116 -9.89885 -9.88584 -1.02627 -1.02455 -0.95384 -0.95116 -0.94607 -0.80059 -0.78456 -0.75167 -0.74118 -0.72414 -0.70095 -0.69431 -0.67510 -0.65432 -0.65135 -0.61957 -0.59429 -0.59274 -0.57286 -0.55923 -0.55176 -0.53945 -0.52374 -0.49674 -0.48367 -0.47724 -0.45969 -0.45681 -0.45355 -0.44120 -0.43026 -0.42615 -0.42192 -0.41507 -0.41290 -0.40856 -0.40664 -0.39400 -0.39115 -0.38526 -0.38470 -0.38011 -0.37571 -0.37215 -0.36237 -0.35473 -0.34870 -0.34654 -0.34329 -0.34086 -0.33789 -0.33639 -0.32748 -0.32668 -0.32012 -0.31737 -0.31616 -0.31172 -0.30565 -0.29959 -0.29201 -0.28748 -0.28562 -0.28332 -0.27485 -0.26768 -0.25564 -0.24536 -0.23863 -0.22617 -0.20972 -0.19477 -0.06929 -0.06430 -0.05841 -0.04410 -0.02567 0.03028 0.05582 0.06295 0.07061 0.07677 0.08155 0.08705 0.09556 0.09797 0.10305 0.10491 0.10909 0.11271 0.12164 0.12241 0.12595 0.12983 0.13095 0.13881 0.14082 0.14111 0.14738 0.14972 0.15484 0.15827 0.16144 0.16608 0.16777 0.17045 0.17288 0.17511 0.17989 0.18396 0.18528 0.18866 0.19545 0.19780 0.20088 0.20492 0.20881 0.21180 0.21986 0.22261 0.22714 0.23381 0.23766 0.24734 0.25096 0.25440 0.25884 0.26444 0.26957 0.27215 0.27775 0.28341 0.28799 0.29111 0.29845 0.30652 0.30814 0.31134 0.31570 0.32010 0.32363 0.32796 0.34368 0.34579 0.34770 0.35245 0.35449 0.35789 0.36211 0.36745 0.36891 0.37409 0.37772 0.38755 0.39354 0.39727 0.39886 0.40577 0.40789 0.41542 0.41835 0.42280 0.42695 0.43715 0.44003 0.44497 0.45179 0.46582 0.47001 0.47394 0.48309 0.49004 0.49078 0.49328 0.50618 0.50767 0.51928 0.51990 0.52525 0.52947 0.54160 0.54719 0.55303 0.56337 0.57815 0.58658 0.60088 0.60391 0.61785 0.62282 0.63340 0.64282 0.64635 0.65954 0.67121 0.67525 0.69207 0.70939 0.71816 0.72947 0.73732 0.75482 0.76096 0.78465 0.79471 0.79478 0.80991 0.81650 0.83949 0.84897 0.85723 0.86330 0.87108 0.88178 0.88997 0.90200 0.90633 0.91425 0.91500 0.92809 0.93171 0.93356 0.94821 0.96022 0.96791 0.98163 0.98434 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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 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 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 1.13253 0.85912 0.97841 0.85336 1.12575 1.25158 0.99217 0.27137 0.37160 0.35003 1.13233 0.85934 0.94658 0.89316 1.00261 1.22297 1.21468 0.18499 0.42232 0.40352 1.13253 0.85916 0.97630 0.85879 1.30753 1.03257 1.03876 0.43052 0.30073 0.29485 1.13238 0.85936 0.95565 0.88921 0.99493 1.18360 1.26361 0.20659 0.41394 0.51344 1.13255 0.85916 0.97794 0.85311 1.29919 1.05777 1.01655 0.44774 0.21840 0.37563 1.17434 0.81395 0.71544 0.65736 0.87155 0.84468 0.89384 0.07166 0.04822 0.11659 1.17434 0.81386 0.71931 0.55904 0.85968 0.87034 0.85533 -0.04170 -0.01997 -0.05349 1.17430 0.81401 0.71789 0.59500 0.86437 0.88206 0.87664 -0.00119 0.05807 0.08074 1.17429 0.81392 0.71762 0.61398 0.85895 0.88067 0.88982 0.01664 0.10933 0.09568 1.17430 0.81411 0.72015 0.67112 0.86637 0.91340 0.87199 0.10751 0.22019 0.13642 1.17427 0.81420 0.71963 0.64392 0.85452 0.90403 0.90508 0.10244 0.21215 0.18693 1.17428 0.81413 0.72093 0.64634 0.86083 0.87654 0.92197 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0.000049382 -0.000010203 -0.000003757 -0.000005692 0.000006089 0.000015935 -0.000036165 -0.000011266 -0.000019961 0.000008966 0.000000667 -0.000015656 -0.000008734 0.000006195 -0.000017967 0.000002304 0.000000543 0.000016498 -0.000002242 0.000000133 0.000011090 0.000006718 0.000000205 0.000005592 0.000022858 -0.000000494 0.000002731 -0.000004692 0.000002859 -0.000000796 -0.000017301 -0.000000559 -0.000001470 0.000017924 -0.000002547 0.000015382 0.000022082 0.000001053 -0.000014970 -0.000020952 0.000002407 -0.000001605 -0.000019331 -0.000003780 0.000009441 -0.000011704 -0.000009146 -0.000009761 -0.000019673 0.000000042 -0.000023341 0.000009742 0.000001830 -0.000018752 0.000024517 -0.000000680 -0.000017554 0.000018574 0.000000796 -0.000025450 -0.000006510 0.000003323 -0.000011028 -0.000021412 -0.000008132 0.000013890 0.000011661 -0.000001835 -0.000010188 -0.000020776 -0.000003113 0.000017071 0.000011281 0.000003549 0.000006609 0.000014114 -0.000005758 0.000012130 0.000005968 -0.000001536 -0.000004345 -0.000003708 0.000001449 0.000009623 -0.000012978 0.000002372 0.000004590 -0.000010053 344.23239999999976 AuxInfo=1/0/N:16,18,22,13,20,11,15,26,25,12,10,21,19,23,17,9,8,6,14,27,24,7,1,4,5,3,2/CRV:3.3,5.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,23.1,25.1,26.1/rA:53O1OO1OO1CCCCCCCCC3CCC3CC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s6;s9s10;s8;s1s7;s11s14;s7;s9;s13;s17s18;s17;s19;s20;s2s21s22;s2s3;s24;s25;s4s5s26;s6;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s18;s18;s20;s21;s22;s25;s25;s26;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000003274 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H26O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 344.23239999999976 0 1 AuxInfo=1/0/N:16,18,22,13,20,11,15,26,25,12,10,21,19,23,17,9,8,6,14,27,24,7,1,4,5,3,2/CRV:3.3,5.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,23.1,25.1,26.1/rA:53O1OO1OO1CCCCCCCCC3CCC3CC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s6;s9s10;s8;s1s7;s11s14;s7;s9;s13;s17s18;s17;s19;s20;s2s21s22;s2s3;s24;s25;s4s5s26;s6;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s18;s18;s20;s21;s22;s25;s25;s26;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20723.inp" -scrdir="/scratch/" chk=000003274-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 000003274 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 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 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 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| 0.000580 0.000117 0.085270 0.023730 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.468653e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2346.6469749331 322 752 322 99 99 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 C22H26O5 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 0 344.23239999999976 AuxInfo=1/0/N:16,18,22,13,20,11,15,26,25,12,10,21,19,23,17,9,8,6,14,27,24,7,1,4,5,3,2/CRV:3.3,5.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,23.1,25.1,26.1/rA:53O1OO1OO1CCCCCCCCC3CCC3CC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s6;s9s10;s8;s1s7;s11s14;s7;s9;s13;s17s18;s17;s19;s20;s2s21s22;s2s3;s24;s25;s4s5s26;s6;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s18;s18;s20;s21;s22;s25;s25;s26;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7732409 0.0520966 0.0504714 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= 17191 LenP2D= 53146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.30D-04 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= 291 291 291 291 291 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1227.92412543598 -1227.80724216135 0.116883274632 -1228.28480445935 -0.477562298004 -1228.11663163516 0.168172824199 -1228.46515067361 -0.348519038450 -1228.52203660232 -0.056885928718 -1228.52403436266 -0.001997760341 -1228.52458265486 -0.000548292195 -1228.52465484496 -0.000072190101 -1228.52466909842 -0.000014253465 -1228.52478470141 -0.000115602984 -1228.52479283116 -0.000008129748 -1228.52478627650 0.000006554653 -1228.52479554226 -0.000009265755 -1228.52479590163 -0.000000359370 -1228.52479590774 -0.000000006114 -1228.52479590821 -0.000000000464 -1228.52479590819 0.000000000017 -1228.52479590822 -0.000000000026 -1228.52479591 19 1.222522952828e+03 -7.558643780017e+03 2.760949056348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 402653184 MDV= 402439723 LenX= 402439723 LenY= 402335598 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= 402652328 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= 630000000 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= 2.21D-14 1.00D-09 XBig12= 4.40D+02 1.00D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 1.81D+02 3.04D+00. 159 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 3.84D-01 4.85D-02. 159 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 1.93D-04 1.23D-03. 93 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 2.31D-08 1.41D-05. 11 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 2.21D-12 9.42D-08. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 1.75D-15 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 743 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.497 3.009 223.128 3.126 3.887 165.931 505.115 16.627 455.693 5.958 20.678 302.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10593.400S 2017-04-12T22:05:33.000+02:00 -18.82609 -18.81964 -18.77715 -18.77614 -18.75572 -10.04874 -10.04666 -9.98331 -9.97461 -9.92963 -9.92792 -9.91992 -9.91815 -9.91649 -9.91243 -9.91154 -9.90990 -9.90912 -9.90737 -9.90682 -9.90649 -9.90459 -9.90381 -9.90364 -9.90117 -9.89884 -9.88583 -1.02627 -1.02455 -0.95384 -0.95115 -0.94607 -0.80059 -0.78456 -0.75167 -0.74118 -0.72414 -0.70096 -0.69431 -0.67510 -0.65432 -0.65135 -0.61957 -0.59429 -0.59274 -0.57286 -0.55923 -0.55176 -0.53945 -0.52375 -0.49674 -0.48367 -0.47724 -0.45969 -0.45681 -0.45355 -0.44120 -0.43026 -0.42615 -0.42193 -0.41507 -0.41290 -0.40856 -0.40664 -0.39400 -0.39115 -0.38526 -0.38470 -0.38011 -0.37571 -0.37215 -0.36237 -0.35473 -0.34870 -0.34654 -0.34328 -0.34086 -0.33789 -0.33639 -0.32748 -0.32668 -0.32013 -0.31737 -0.31616 -0.31172 -0.30565 -0.29959 -0.29201 -0.28749 -0.28562 -0.28332 -0.27485 -0.26768 -0.25564 -0.24536 -0.23863 -0.22617 -0.20973 -0.19476 -0.06929 -0.06430 -0.05841 -0.04411 -0.02567 0.03028 0.05581 0.06294 0.07061 0.07678 0.08156 0.08705 0.09557 0.09797 0.10305 0.10491 0.10910 0.11271 0.12164 0.12242 0.12596 0.12984 0.13095 0.13881 0.14082 0.14111 0.14738 0.14972 0.15485 0.15827 0.16145 0.16608 0.16777 0.17045 0.17287 0.17511 0.17989 0.18395 0.18528 0.18866 0.19546 0.19780 0.20089 0.20493 0.20880 0.21181 0.21986 0.22261 0.22714 0.23381 0.23767 0.24735 0.25092 0.25441 0.25885 0.26445 0.26956 0.27215 0.27778 0.28341 0.28798 0.29108 0.29845 0.30652 0.30815 0.31133 0.31568 0.32010 0.32365 0.32796 0.34371 0.34579 0.34772 0.35244 0.35450 0.35789 0.36210 0.36745 0.36893 0.37409 0.37773 0.38756 0.39355 0.39728 0.39886 0.40572 0.40791 0.41542 0.41836 0.42279 0.42697 0.43716 0.44003 0.44498 0.45180 0.46582 0.47002 0.47393 0.48308 0.49005 0.49079 0.49328 0.50618 0.50769 0.51928 0.51991 0.52527 0.52948 0.54163 0.54719 0.55306 0.56343 0.57813 0.58656 0.60088 0.60392 0.61785 0.62282 0.63341 0.64283 0.64636 0.65954 0.67123 0.67525 0.69207 0.70937 0.71817 0.72947 0.73734 0.75483 0.76095 0.78467 0.79473 0.79478 0.80990 0.81654 0.83951 0.84896 0.85723 0.86329 0.87110 0.88179 0.88996 0.90201 0.90636 0.91424 0.91500 0.92808 0.93172 0.93355 0.94821 0.96022 0.96793 0.98163 0.98435 0.98748 1.00546 1.02402 1.03872 1.04968 1.07233 1.08065 1.08554 1.09285 1.10371 1.11604 1.12025 1.13394 1.13940 1.16126 1.16532 1.17643 1.18576 1.20158 1.21447 1.23174 1.23895 1.24889 1.25303 1.27971 1.30193 1.32861 1.34296 1.36047 1.42455 1.42557 1.44814 1.45914 1.50027 1.55531 1.58498 1.59279 1.65926 1.67173 1.74521 1.75026 22.32696 22.34453 22.41256 22.45403 22.53270 22.55978 22.58061 22.58609 22.59125 22.60392 22.61439 22.64450 22.64776 22.67187 22.67909 22.69243 22.70745 22.71544 22.73344 22.75105 22.76194 22.80485 41.44046 41.49874 41.51531 41.53712 41.56889 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 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 -0.185970 -0.282473 -0.231716 -0.412712 -0.238051 -0.207359 0.263458 -0.061431 -0.171245 -0.495444 -0.517489 -0.469695 -0.499902 0.067500 -0.513149 -0.786598 0.263518 -0.579760 0.290324 -0.349622 -0.501282 -0.465044 0.344342 0.230218 -0.513752 -0.475427 0.193737 0.219942 0.227846 0.212040 0.211328 0.231988 0.218559 0.235509 0.222988 0.201169 0.212093 0.221052 0.249092 0.243208 0.215970 0.247164 0.217300 0.226415 0.232125 0.226243 0.304064 0.257688 0.281159 0.262355 0.285931 0.262201 0.379591 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 C C C C C C C C C C C C C C C C C C C C C C -0.185970 -0.282473 -0.231716 -0.033121 -0.238051 0.012584 0.263458 0.166415 0.040795 -0.052128 -0.063421 -0.045537 -0.066757 0.067500 -0.020848 -0.106164 0.263518 -0.121220 0.290324 -0.123379 -0.197218 -0.207356 0.344342 0.230218 0.029762 0.072705 0.193737 0.00000 6.54714789e-01 6.17723160e-01 -5.65792178e-01 3.67496626e+02 3.00908143e+00 2.23128024e+02 3.12603941e+00 3.88713281e+00 1.65930775e+02 -26.2693 -6.6701 -2.5520 -0.0011 0.0006 0.0013 12.0424 17.4447 29.9900 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 -3.9094 16.2282 29.8909 34.8482 39.3923 57.2682 70.2296 76.8192 93.2988 117.2197 124.1138 132.0934 150.9712 172.4225 175.0504 201.5600 216.5053 235.0241 251.7553 254.2308 263.0643 293.5021 310.3005 331.7719 362.0539 388.0863 407.1111 421.5264 432.1937 446.0296 466.0135 481.5610 504.4174 517.9166 525.9186 531.3412 553.5913 562.6082 575.2226 584.3578 608.4871 616.5006 646.3413 654.1883 692.8014 693.9388 712.0574 731.4944 784.1922 792.1860 795.0202 812.9101 832.6028 839.3753 849.9119 854.0649 877.4332 892.5342 917.6332 922.1501 929.4967 953.2884 959.4319 968.7753 997.8689 1008.4569 1017.7870 1018.2949 1024.7221 1032.6738 1050.2151 1057.7478 1066.9542 1085.3945 1093.4809 1095.2254 1107.5149 1121.0092 1132.0299 1134.1939 1144.2482 1154.3346 1164.3995 1174.2399 1184.9228 1202.2808 1205.4751 1218.0768 1228.7398 1241.2763 1241.7332 1254.1887 1257.3437 1258.9154 1260.8048 1278.8459 1284.7915 1287.6144 1296.3465 1320.6332 1324.3616 1324.7515 1333.6111 1336.0543 1340.2347 1353.4584 1367.7180 1376.2088 1381.8387 1382.2926 1412.9706 1431.3496 1443.0882 1451.9602 1454.7521 1456.7700 1464.5374 1470.0838 1470.6014 1478.1769 1483.3378 1488.1027 1588.1139 1606.8653 1640.2362 1650.2402 1665.1419 2914.1455 2932.9065 2948.0124 2960.6023 2966.5593 2971.9824 2978.4249 2985.3305 2988.9365 2999.5629 3005.4097 3005.8118 3021.4333 3033.8050 3038.1669 3045.9461 3061.0305 3064.9579 3071.8003 3073.8408 3081.4437 3084.3802 3142.9900 3170.5437 3187.1846 3515.1564 6.3040 7.6156 6.2131 8.1508 5.2815 4.1116 4.4598 3.6997 3.3345 3.1256 5.1862 3.4290 1.1448 3.4090 2.5333 3.9945 2.7142 3.2486 4.7631 2.4904 3.8940 4.3798 5.1355 3.2480 2.6946 3.9429 3.6212 3.7371 3.9750 3.1202 3.0828 3.1940 2.5686 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