Gaussian 09 GINC-KIMIK2070 CBGUSER 000210827 EM64L-G09RevD.01 20-Nov-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 310.2408999999998 0 1 AuxInfo=1/0/N:11,14,15,24,25,20,22,21,23,16,18,17,19,5,7,8,4,9,10,12,13,6,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3/rA:54OONCCCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s4;s3;s3;s1s7;s1s8;s4;s6;s6;s9;s10;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20330.inp" -scrdir="/scratch/" chk=000210827.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 9 10 6 44 5 7 8 5 6 11 26 27 28 12 13 9 29 30 10 31 32 14 33 15 34 35 36 37 16 18 17 19 38 39 40 41 42 43 20 45 21 46 22 47 23 48 24 49 25 50 24 51 25 52 53 54 1.4516 1.4406 1.4463 0.979 1.5006 1.499 1.4987 1.5497 1.5602 1.5303 1.1214 1.1138 1.1097 1.5298 1.5277 1.5434 1.1101 1.1105 1.5455 1.1111 1.1113 1.5224 1.1118 1.5254 1.1162 1.0946 1.099 1.0967 1.4055 1.3996 1.4022 1.4011 1.0983 1.0936 1.0979 1.0968 1.0936 1.098 1.3957 1.0898 1.3974 1.0899 1.3992 1.0948 1.3975 1.0914 1.3994 1.0885 1.3988 1.0886 1.3968 1.0889 1.3983 1.0885 1.0881 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 5 5 7 5 5 5 6 6 11 3 3 3 4 4 27 2 2 2 4 4 12 3 3 3 9 9 29 3 3 3 10 10 31 1 1 1 7 7 14 1 1 1 8 8 15 4 4 4 35 35 36 6 6 16 6 6 17 9 9 9 38 38 39 10 10 10 41 41 42 12 12 20 13 13 21 12 12 22 13 13 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 44 7 8 8 6 11 26 11 26 26 4 27 28 27 28 28 4 12 13 12 13 13 9 29 30 29 30 30 10 31 32 31 32 32 7 14 33 14 33 33 8 15 34 15 34 34 35 36 37 36 37 37 16 18 18 17 19 19 38 39 40 39 40 40 41 42 43 42 43 43 20 45 45 21 46 46 22 47 47 23 48 48 24 49 49 25 50 50 24 51 51 25 52 52 22 53 53 23 54 54 114.8197 111.2694 110.838 111.1122 109.704 110.3951 110.6378 109.312 110.7356 107.0175 108.6475 108.8506 109.3408 113.4507 109.6237 110.6029 104.8745 103.0999 108.6862 109.7807 115.1133 111.145 108.8035 108.046 113.1791 108.5495 110.1039 109.6901 107.2319 110.0361 108.1503 112.723 109.6956 109.1076 107.0535 109.5029 103.687 107.9221 112.5049 110.8705 111.9964 110.4706 110.9905 100.4139 112.9323 110.3838 110.9748 111.471 110.8823 111.7145 107.9269 107.4983 107.1414 118.4607 122.3949 119.1295 120.0367 120.2976 119.6601 110.4766 111.8723 111.3369 108.3013 106.2244 108.4153 110.4999 111.648 111.4938 108.0554 107.5367 107.4284 120.5562 119.8664 119.5747 120.0542 120.0925 119.8518 120.2652 120.59 119.1399 120.1502 119.5635 120.2805 120.0269 119.9595 120.0131 120.1843 119.834 119.9816 120.3543 119.6074 120.0383 120.1179 119.8626 120.0192 119.6641 120.0937 120.2421 119.8306 120.0677 120.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 44 44 44 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 6 6 6 11 11 11 26 26 26 5 5 5 11 11 11 26 26 26 5 5 5 6 6 6 26 26 26 2 2 4 4 13 13 2 2 4 4 12 12 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 1 1 1 7 7 7 33 33 33 1 1 1 8 8 8 34 34 34 6 6 18 18 6 6 16 16 6 6 19 19 6 6 17 17 12 12 45 45 13 13 46 46 12 12 47 47 13 13 48 48 16 16 49 49 17 17 50 50 18 18 51 51 19 19 52 52 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 10 10 10 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 7 14 33 8 15 34 4 12 13 4 27 28 4 27 28 9 29 30 9 29 30 10 31 32 10 31 32 3 27 28 3 27 28 3 27 28 2 12 13 2 12 13 2 12 13 35 36 37 35 36 37 35 36 37 16 18 16 18 16 18 17 19 17 19 17 19 1 14 33 1 14 33 1 14 33 1 15 34 1 15 34 1 15 34 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 20 45 20 45 22 47 22 47 21 46 21 46 23 48 23 48 24 49 24 49 25 50 25 50 24 51 24 51 25 52 25 52 22 53 22 53 23 54 23 54 20 53 20 53 21 54 21 54 57.4602 177.7373 -63.3211 -54.3122 71.7522 -170.8391 172.2421 49.6468 -69.2499 155.448 35.7167 -80.9505 -82.2976 157.9711 41.3038 -175.6514 62.1572 -56.7626 61.277 -60.9144 -179.8343 178.3397 58.5334 -59.6228 -58.7505 -178.5568 63.287 -127.5134 -7.958 107.2049 109.5529 -130.8916 -15.7288 -10.0526 109.5029 -135.3343 -55.3558 62.8318 -172.9076 67.5208 -174.2916 -50.0309 -174.2229 -56.0354 68.2253 -51.9373 68.3322 -172.23 -174.673 -54.4036 65.0342 68.0671 -171.6634 -52.2256 -50.9564 130.4589 -165.9657 15.4496 68.5523 -110.0325 168.1514 -12.7057 -78.4361 100.7068 49.327 -131.5301 -59.1565 -173.8935 59.8176 64.905 -49.832 -176.1209 -177.3177 67.9453 -58.3436 53.5968 -71.3703 163.7506 172.4604 47.4933 -77.3858 -70.5608 164.472 39.5929 59.5568 -179.7063 -58.2219 177.7754 -61.4877 59.9966 -56.5444 64.1925 -174.3232 40.4073 160.6985 -79.1281 165.0916 -74.6172 45.5562 -70.3512 49.9399 170.1134 -179.373 0.0267 -0.7411 178.6587 179.2022 -1.6103 0.6266 179.8141 179.611 -0.8299 0.4626 -179.9783 -179.758 -0.625 -0.6119 178.5211 0.3907 -179.8813 -179.0108 0.7172 -0.0363 179.8574 -179.5965 0.2973 -0.1654 179.8038 -179.3646 0.6046 0.3348 -179.8657 -178.7919 1.0076 0.0797 179.9416 -179.6482 0.2138 -0.243 179.8404 179.8634 -0.0532 -0.1923 179.946 179.8386 -0.0231 0.0939 -179.9896 -179.7053 0.2113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 317 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 109423 LenC2= 19003 LenP2D= 58594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.90D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 317 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00242 0.00352 0.00392 0.00417 0.00466 0.00545 0.00628 0.00713 0.00817 0.01158 0.01295 0.01435 0.01499 0.01853 0.02020 0.02080 0.02090 0.02097 0.02108 0.02109 0.02110 0.02112 0.02115 0.02117 0.02118 0.02124 0.02130 0.02155 0.02259 0.02740 0.03200 0.03668 0.03973 0.04192 0.04286 0.04627 0.04707 0.05123 0.05138 0.05217 0.05280 0.05335 0.05479 0.05551 0.05588 0.05648 0.05672 0.05747 0.05751 0.06169 0.07152 0.07899 0.08333 0.08806 0.08850 0.08988 0.09156 0.09445 0.09568 0.13403 0.13593 0.14251 0.15076 0.15705 0.15807 0.15912 0.15994 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16014 0.16025 0.16042 0.16110 0.16158 0.16267 0.17186 0.17565 0.18138 0.19091 0.19431 0.20083 0.21805 0.21998 0.22007 0.22014 0.22375 0.23289 0.23649 0.23984 0.26007 0.26360 0.26801 0.27672 0.28225 0.28973 0.29453 0.29912 0.30012 0.30131 0.30820 0.31493 0.31786 0.32057 0.32149 0.32271 0.32424 0.32522 0.32559 0.32605 0.32709 0.33503 0.33821 0.33879 0.33933 0.34023 0.34064 0.34282 0.34390 0.34417 0.34502 0.34632 0.34790 0.34858 0.34926 0.34975 0.34981 0.34988 0.35037 0.35052 0.35388 0.36475 0.37784 0.38175 0.39436 0.41671 0.41719 0.41853 0.42872 0.45284 0.45551 0.45699 0.45931 0.45967 0.46080 0.46219 0.48399 0.51931 RFO step: Lambda=-4.58343454D-08. 1 2 3 0.00191150 0.00000129 0.00000000 0.00000059 0.00000004 0.00000004 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 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 2.80019 2.80426 2.82108 1.87328 2.81638 2.80974 2.80714 2.95026 2.96552 2.92521 2.09532 2.08475 2.11058 2.92597 2.92399 2.91194 2.11681 2.09148 2.91910 2.08759 2.11611 2.89026 2.10064 2.91254 2.08957 2.08852 2.08689 2.08452 2.68917 2.67836 2.68104 2.67429 2.08504 2.08888 2.08724 2.08606 2.09031 2.08515 2.66463 2.07593 2.66744 2.07254 2.67426 2.07456 2.67248 2.06854 2.67398 2.07093 2.67455 2.07131 2.66870 2.07180 2.67057 2.07156 2.07075 2.07095 1.97127 1.89197 1.94959 1.97494 1.91361 1.95165 1.93009 1.88520 1.94028 1.85615 1.89738 1.96879 1.87798 1.93779 1.91914 1.90415 1.85228 1.81473 1.89573 1.91760 2.00229 1.92602 1.90471 1.92896 1.94629 1.89490 1.89947 1.90858 1.88487 1.93512 1.90995 1.93445 1.90345 1.89786 1.88199 1.92422 1.84785 1.90375 1.97248 1.89091 1.92376 1.91751 1.95673 1.79558 1.97895 1.89677 1.90856 1.92234 1.92378 1.95950 1.88266 1.88536 1.88802 2.05192 2.16462 2.06665 2.09321 2.11492 2.07472 1.92124 1.93417 1.92698 1.89492 1.88678 1.89874 1.91826 1.92167 1.94623 1.88755 1.90530 1.88357 2.11543 2.08863 2.07823 2.10588 2.08800 2.08918 2.10073 2.10011 2.08219 2.10407 2.07127 2.10777 2.09369 2.09217 2.09718 2.09773 2.09099 2.09443 2.10782 2.08344 2.09192 2.09971 2.08944 2.09403 2.08186 2.09964 2.10164 2.08422 2.09883 2.10014 0.95807 3.09711 -1.11620 -0.95141 1.26581 -2.96880 2.77408 0.63447 -1.44783 2.92498 0.80518 -1.21472 -1.18855 2.97483 0.95494 -3.04450 1.12335 -0.95123 1.03506 -1.08028 3.12833 3.05844 0.95811 -1.11526 -1.03561 -3.13594 1.07388 -2.19036 -0.09405 1.93067 1.92047 -2.26641 -0.24169 -0.15384 1.94247 -2.31600 -0.97267 1.09511 -3.02814 1.19399 -3.02140 -0.86147 -3.02668 -0.95889 1.20103 -0.87997 1.19538 -2.98170 -3.05882 -0.98346 1.12264 1.18693 -3.02090 -0.91480 -1.11237 2.02938 -3.13397 0.00778 0.97798 -2.16345 2.97172 -0.19777 -1.32042 1.79327 0.89493 -2.27457 -0.98895 -3.05297 1.09315 1.15392 -0.91009 -3.04716 -3.07399 1.14519 -0.99189 0.98339 -1.22132 2.93568 3.08759 0.88288 -1.24331 -1.14760 2.93088 0.80469 1.01468 3.11112 -1.06707 3.12269 -1.06406 1.04094 -1.04187 1.05456 -3.12363 0.81231 2.88985 -1.30304 2.99610 -1.20955 0.88075 -1.16749 0.91004 3.00034 3.11994 -0.06763 -0.02180 3.07382 -3.12894 -0.00650 0.01281 3.13525 3.11130 -0.04769 -0.00303 3.12116 -3.11850 0.01033 -0.00452 3.12431 0.01475 3.13834 -3.08114 0.04246 0.00729 3.14005 -3.11690 0.01587 0.00308 -3.13873 -3.11955 0.02183 0.00788 -3.13934 -3.12068 0.01528 0.00157 3.13331 -3.12197 0.00977 -0.00393 3.13523 -3.13668 0.00249 -0.01041 3.14104 3.13139 -0.00034 -0.00359 3.14043 -3.13954 0.00448 0.00003 0.00002 -0.00003 -0.00002 -0.00005 -0.00003 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 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0.00001 -0.00009 0.00008 0.00001 0.00003 0.00000 0.00004 0.00005 0.00002 0.00001 0.00002 0.00000 0.00001 0.00003 -0.00005 0.00000 0.00005 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00010 0.00007 0.00021 0.00010 0.00006 0.00010 -0.00006 0.00006 -0.00001 0.00001 -0.00009 -0.00001 0.00004 0.00008 -0.00003 -0.00002 -0.00006 0.00000 0.00003 0.00003 0.00007 -0.00004 -0.00008 -0.00004 0.00006 0.00011 0.00003 -0.00008 -0.00010 0.00008 0.00007 0.00005 -0.00005 -0.00009 -0.00006 0.00000 -0.00001 -0.00003 0.00006 -0.00005 0.00003 -0.00001 0.00000 -0.00001 0.00011 0.00001 -0.00011 -0.00009 -0.00006 0.00002 0.00006 0.00000 0.00007 -0.00003 0.00004 -0.00001 -0.00004 0.00003 0.00002 0.00001 -0.00002 0.00004 0.00000 0.00003 -0.00006 -0.00010 -0.00007 0.00010 -0.00002 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0.00010 0.00019 0.00019 0.00012 0.00019 0.00019 0.00013 -0.00028 -0.00041 -0.00030 -0.00020 -0.00034 -0.00023 -0.00020 -0.00033 -0.00022 0.00011 0.00005 0.00003 -0.00002 -0.00013 -0.00019 -0.00006 -0.00011 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00014 -0.00005 -0.00015 0.00001 0.00010 0.00006 0.00016 0.00004 0.00005 0.00004 0.00004 0.00003 0.00002 0.00009 0.00008 0.00003 0.00005 0.00013 0.00015 -0.00003 -0.00003 -0.00013 -0.00012 -0.00006 -0.00003 -0.00007 -0.00004 0.00001 0.00000 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00007 0.00005 -0.00004 -0.00004 -0.00010 -0.00008 -0.00011 0.00005 -0.00001 0.00006 -0.00002 0.00001 -0.00001 0.00004 0.00001 -0.00002 -0.00002 0.00002 -0.00008 0.00001 0.00000 -0.00001 -0.00001 -0.00007 0.00000 0.00001 0.00001 0.00001 0.00004 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00005 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00007 0.00027 0.00008 0.00007 0.00008 -0.00002 -0.00007 -0.00005 0.00006 0.00000 0.00001 0.00003 0.00008 -0.00003 -0.00003 -0.00006 0.00001 0.00004 -0.00002 0.00005 -0.00009 0.00001 -0.00005 0.00013 -0.00001 -0.00006 0.00003 -0.00004 -0.00009 -0.00008 0.00015 0.00001 0.00009 -0.00006 -0.00002 -0.00003 -0.00004 0.00005 -0.00003 0.00006 -0.00008 -0.00014 0.00004 0.00002 0.00003 0.00014 0.00003 -0.00001 0.00000 0.00003 0.00000 -0.00006 0.00005 -0.00005 0.00000 -0.00007 0.00004 0.00003 0.00002 0.00011 -0.00002 -0.00003 -0.00007 -0.00001 -0.00001 0.00009 0.00003 0.00002 -0.00008 -0.00005 -0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00007 -0.00004 -0.00001 -0.00007 -0.00021 -0.00009 -0.00145 -0.00154 -0.00157 -0.00103 -0.00102 -0.00101 -0.00067 -0.00066 -0.00064 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0.00004 0.00003 -0.00006 -0.00006 0.00002 0.00010 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00011 0.00007 0.00005 0.00004 0.00009 0.00002 -0.00003 -0.00004 -0.00007 -0.00012 0.00003 0.00012 0.00000 -0.00006 0.00003 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00008 0.00006 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00013 0.00018 -0.00003 -0.00004 -0.00006 -0.00110 -0.00128 -0.00125 -0.00159 -0.00157 -0.00155 -0.00091 -0.00088 -0.00086 0.00077 0.00073 0.00072 0.00009 0.00005 0.00004 -0.00105 -0.00097 -0.00093 -0.00018 -0.00011 -0.00007 0.00085 0.00089 0.00068 0.00085 0.00090 0.00069 0.00102 0.00107 0.00086 -0.00056 -0.00040 -0.00051 -0.00058 -0.00042 -0.00053 -0.00068 -0.00052 -0.00063 -0.00051 -0.00047 -0.00049 -0.00064 -0.00060 -0.00062 -0.00064 -0.00059 -0.00061 0.00015 0.00038 0.00002 0.00024 0.00017 0.00039 0.00090 0.00097 0.00084 0.00091 0.00085 0.00091 0.00001 0.00001 -0.00013 0.00018 0.00017 0.00003 -0.00003 -0.00003 -0.00017 0.00008 0.00024 0.00009 0.00002 0.00019 0.00004 -0.00016 0.00001 -0.00015 0.00013 0.00017 0.00015 0.00014 0.00018 0.00016 0.00019 0.00023 0.00021 -0.00006 -0.00012 0.00001 -0.00020 -0.00026 -0.00012 -0.00004 -0.00009 0.00004 0.00009 0.00000 -0.00012 -0.00021 -0.00005 -0.00012 0.00017 0.00011 0.00011 0.00011 0.00005 0.00004 -0.00012 -0.00014 -0.00006 -0.00008 -0.00002 0.00001 0.00006 0.00009 -0.00001 0.00001 0.00000 0.00002 -0.00007 -0.00010 -0.00001 -0.00004 0.00004 0.00004 0.00005 0.00006 0.00013 0.00004 0.00009 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00008 0.00001 -0.00005 0.00003 0.00001 0.00001 0.00000 0.00000 2.80037 2.80439 2.82094 1.87323 2.81616 2.80953 2.80691 2.95033 2.96542 2.92534 2.09531 2.08479 2.11057 2.92605 2.92405 2.91194 2.11680 2.09152 2.91902 2.08761 2.11614 2.89019 2.10062 2.91252 2.08959 2.08852 2.08688 2.08452 2.68921 2.67834 2.68105 2.67426 2.08505 2.08889 2.08724 2.08607 2.09030 2.08515 2.66465 2.07591 2.66744 2.07254 2.67427 2.07455 2.67250 2.06853 2.67398 2.07093 2.67455 2.07131 2.66868 2.07180 2.67057 2.07156 2.07075 2.07095 1.97121 1.89211 1.95007 1.97511 1.91373 1.95183 1.93001 1.88519 1.94022 1.85622 1.89729 1.96879 1.87805 1.93795 1.91909 1.90409 1.85216 1.81474 1.89581 1.91761 2.00241 1.92588 1.90464 1.92887 1.94648 1.89500 1.89945 1.90853 1.88474 1.93511 1.90994 1.93464 1.90340 1.89785 1.88187 1.92420 1.84781 1.90368 1.97258 1.89084 1.92386 1.91742 1.95659 1.79561 1.97908 1.89681 1.90858 1.92228 1.92371 1.95952 1.88276 1.88536 1.88803 2.05194 2.16461 2.06664 2.09310 2.11499 2.07477 1.92127 1.93426 1.92700 1.89489 1.88673 1.89867 1.91814 1.92170 1.94635 1.88755 1.90523 1.88359 2.11541 2.08867 2.07820 2.10588 2.08799 2.08919 2.10075 2.10003 2.08225 2.10404 2.07129 2.10778 2.09370 2.09217 2.09717 2.09770 2.09102 2.09443 2.10781 2.08346 2.09192 2.09971 2.08945 2.09401 2.08186 2.09965 2.10163 2.08424 2.09882 2.10012 0.95811 3.09724 -1.11602 -0.95145 1.26576 -2.96886 2.77298 0.63319 -1.44908 2.92339 0.80361 -1.21627 -1.18945 2.97395 0.95407 -3.04373 1.12408 -0.95051 1.03515 -1.08022 3.12837 3.05739 0.95713 -1.11619 -1.03579 -3.13605 1.07382 -2.18951 -0.09316 1.93135 1.92132 -2.26551 -0.24100 -0.15282 1.94354 -2.31514 -0.97324 1.09471 -3.02866 1.19341 -3.02183 -0.86201 -3.02737 -0.95942 1.20040 -0.88048 1.19492 -2.98219 -3.05946 -0.98406 1.12202 1.18629 -3.02149 -0.91541 -1.11222 2.02976 -3.13395 0.00802 0.97815 -2.16306 2.97262 -0.19681 -1.31958 1.79417 0.89578 -2.27365 -0.98894 -3.05296 1.09301 1.15410 -0.90992 -3.04713 -3.07401 1.14516 -0.99206 0.98347 -1.22108 2.93577 3.08761 0.88306 -1.24328 -1.14776 2.93088 0.80454 1.01481 3.11129 -1.06692 3.12283 -1.06387 1.04110 -1.04168 1.05480 -3.12341 0.81225 2.88973 -1.30303 2.99590 -1.20981 0.88062 -1.16753 0.90995 3.00038 3.12003 -0.06762 -0.02192 3.07361 -3.12899 -0.00662 0.01299 3.13536 3.11141 -0.04759 -0.00299 3.12120 -3.11863 0.01019 -0.00459 3.12423 0.01472 3.13835 -3.08108 0.04255 0.00728 3.14006 -3.11690 0.01588 0.00301 -3.13882 -3.11956 0.02180 0.00791 -3.13930 -3.12063 0.01534 0.00169 3.13335 -3.12188 0.00978 -0.00395 3.13521 -3.13672 0.00245 -0.01049 3.14105 3.13134 -0.00030 -0.00358 3.14044 -3.13954 0.00448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.008554 0.001911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.068347e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 9 10 6 44 5 7 8 5 6 11 26 27 28 12 13 9 29 30 10 31 32 14 33 15 34 35 36 37 16 18 17 19 38 39 40 41 42 43 20 45 21 46 22 47 23 48 24 49 25 50 24 51 25 52 53 54 1.4818 1.484 1.4929 0.9913 1.4904 1.4869 1.4855 1.5612 1.5693 1.548 1.1088 1.1032 1.1169 1.5484 1.5473 1.5409 1.1202 1.1068 1.5447 1.1047 1.1198 1.5295 1.1116 1.5412 1.1058 1.1052 1.1043 1.1031 1.423 1.4173 1.4187 1.4152 1.1034 1.1054 1.1045 1.1039 1.1061 1.1034 1.4101 1.0985 1.4115 1.0967 1.4152 1.0978 1.4142 1.0946 1.415 1.0959 1.4153 1.0961 1.4122 1.0964 1.4132 1.0962 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 5 5 7 5 5 5 6 6 11 3 3 3 4 4 27 2 2 2 4 4 12 3 3 3 9 9 29 3 3 3 10 10 31 1 1 1 7 7 14 1 1 1 8 8 15 4 4 4 35 35 36 6 6 16 6 6 17 9 9 9 38 38 39 10 10 10 41 41 42 12 12 20 13 13 21 12 12 22 13 13 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 44 7 8 8 6 11 26 11 26 26 4 27 28 27 28 28 4 12 13 12 13 13 9 29 30 29 30 30 10 31 32 31 32 32 7 14 33 14 33 33 8 15 34 15 34 34 35 36 37 36 37 37 16 18 18 17 19 19 38 39 40 39 40 40 41 42 43 42 43 43 20 45 45 21 46 46 22 47 47 23 48 48 24 49 49 25 50 50 24 51 51 25 52 52 22 53 53 23 54 54 112.9455 108.4017 111.7032 113.1555 109.6415 111.8215 110.5863 108.0143 111.1697 106.3497 108.7119 112.8033 107.6006 111.0271 109.9587 109.0996 106.1276 103.9766 108.6175 109.8706 114.7228 110.3528 109.1317 110.5213 111.5142 108.5695 108.8316 109.3535 107.9951 110.8741 109.4323 110.8355 109.0594 108.7392 107.8303 110.2496 105.8741 109.077 113.0147 108.3411 110.2234 109.8653 112.1123 102.879 113.3855 108.6768 109.3523 110.1419 110.2243 112.2713 107.8687 108.0233 108.1755 117.5664 124.0234 118.4103 119.9321 121.1761 118.8729 110.0787 110.8197 110.4081 108.5709 108.1044 108.7897 109.9082 110.1037 111.5107 108.1485 109.1654 107.9204 121.2049 119.6696 119.074 120.6583 119.6333 119.7009 120.3628 120.3277 119.3006 120.5546 118.675 120.7663 119.9597 119.8728 120.1595 120.191 119.8049 120.0022 120.7693 119.3723 119.8584 120.3042 119.716 119.979 119.2817 120.3005 120.4153 119.4169 120.2539 120.3291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 44 44 44 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 6 6 6 11 11 11 26 26 26 5 5 5 11 11 11 26 26 26 5 5 5 6 6 6 26 26 26 2 2 4 4 13 13 2 2 4 4 12 12 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 1 1 1 7 7 7 33 33 33 1 1 1 8 8 8 34 34 34 6 6 18 18 6 6 16 16 6 6 19 19 6 6 17 17 12 12 45 45 13 13 46 46 12 12 47 47 13 13 48 48 16 16 49 49 17 17 50 50 18 18 51 51 19 19 52 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 10 10 10 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 7 14 33 8 15 34 4 12 13 4 27 28 4 27 28 9 29 30 9 29 30 10 31 32 10 31 32 3 27 28 3 27 28 3 27 28 2 12 13 2 12 13 2 12 13 35 36 37 35 36 37 35 36 37 16 18 16 18 16 18 17 19 17 19 17 19 1 14 33 1 14 33 1 14 33 1 15 34 1 15 34 1 15 34 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 20 45 20 45 22 47 22 47 21 46 21 46 23 48 23 48 24 49 24 49 25 50 25 50 24 51 24 51 25 52 25 52 22 53 22 53 23 54 23 54 20 53 20 53 21 54 21 54.8934 177.4513 -63.9538 -54.512 72.5254 -170.0995 158.9429 36.3523 -82.9543 167.5891 46.1332 -69.5983 -68.0988 170.4454 54.7138 -174.437 64.3632 -54.5012 59.3045 -61.8952 179.2404 175.2355 54.8954 -63.8996 -59.3359 -179.676 61.529 -125.4983 -5.3886 110.6193 110.0346 -129.8557 -13.8479 -8.8144 111.2953 -132.6968 -55.7301 62.7454 -173.4998 68.4109 -173.1136 -49.3589 -173.4162 -54.9406 68.8141 -50.4188 68.4904 -170.839 -175.2573 -56.3481 64.3225 68.006 -173.0847 -52.4142 -63.7342 116.2749 -179.5632 0.4459 56.0342 -123.9567 170.2671 -11.3317 -75.6545 102.7467 51.2757 -130.323 -56.6628 -174.9221 62.6326 66.115 -52.1442 -174.5896 -176.1265 65.6143 -56.831 56.3442 -69.9764 168.2019 176.9057 50.5851 -71.2365 -65.7525 167.9269 46.1052 58.137 178.254 -61.1387 178.917 -60.966 59.6413 -59.695 60.422 -178.9707 46.542 165.5761 -74.6587 171.6638 -69.3022 50.4631 -66.8924 52.1416 171.9069 178.7596 -3.8748 -1.249 176.1167 -179.2749 -0.3727 0.7342 179.6365 178.2641 -2.7325 -0.1739 178.8295 -178.677 0.5918 -0.2592 179.0096 0.8449 179.8136 -176.5361 2.4326 0.4177 179.9117 -178.585 0.909 0.1764 -179.8357 -178.737 1.2508 0.4513 -179.8711 -178.802 0.8756 0.0899 179.5254 -178.8759 0.5596 -0.2252 179.6356 -179.7183 0.1425 -0.5966 179.9685 179.4156 -0.0192 -0.2059 179.9334 -179.8827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 2.0449 -0.4298 -0.5284 2.1554 -155.2417 -142.8186 -145.9846 -1.7964 2.0959 1.6166 -7.2267 5.1963 2.0303 -1.7964 2.0959 1.6166 183.6675 -49.8163 2.6377 34.3295 -4.1240 32.0079 24.3464 -22.9199 -12.1900 -5.0852 -9157.4939 -2841.4338 -1772.4149 -426.5533 -266.7084 -538.1641 -459.4617 -281.6657 -430.0776 -1667.9255 -1650.2792 -717.9829 -133.1552 -145.1991 -159.8487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:11,14,15,24,25,20,22,21,23,16,18,17,19,5,7,8,4,9,10,12,13,6,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3/rA:54OONCCCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s4;s3;s3;s1s7;s1s8;s4;s6;s6;s9;s10;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3426251 0.1330977 0.1141429 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= 299 300 300 301 301 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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= 21736 NPrTT= 109423 LenC2= 18922 LenP2D= 58306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.43D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 295 296 297 297 297 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1059.01541365251 -1059.17056800232 -0.155154349811 -1059.45821519356 -0.287647191240 -1059.46663243374 -0.008417240182 -1059.47579912558 -0.009166691844 -1059.47659089261 -0.000791767022 -1059.47664932392 -0.000058431318 -1059.47665798134 -0.000008657412 -1059.47622855158 0.000429429760 -1059.47624128589 -0.000012734312 -1059.47624070988 0.000000576005 -1059.47624145033 -0.000000740444 -1059.47624145712 -0.000000006792 -1059.47624145910 -0.000000001982 -1059.47624145929 -0.000000000190 -1059.47624145929 0.000000000000 -1059.47624146 16 1.054903933462e+03 -7.018790960953e+03 2.628000796365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 402653184 MDV= 402458051 LenX= 402458051 LenY= 402362746 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. 8.04533604e-01 -1.69086224e-01 -2.07875056e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018619454 -0.007255497 0.003234077 -0.006513331 -0.006269445 0.023415615 -0.006167238 -0.010235430 0.015403681 0.001906325 0.003072409 -0.004439461 0.002647756 -0.004105011 -0.014695098 -0.000022404 0.005611928 -0.004568746 0.005957625 0.003956927 -0.013214191 0.005639679 0.005120398 -0.005731225 -0.001264773 -0.009977918 0.004310074 -0.002540932 0.014293151 0.008044195 0.006145012 0.005213225 0.003126746 -0.004654363 0.006260527 0.003797400 -0.005745942 -0.004367231 0.000219993 -0.002476601 -0.002705671 -0.004947231 0.003506285 0.001728815 -0.006106357 0.001487505 0.000065475 0.003719905 -0.002936746 0.000465204 -0.005815347 -0.009113298 0.007051875 -0.003205743 0.000303634 -0.003476337 0.008121615 0.008270215 -0.006109860 0.001281171 -0.000282573 0.004343706 -0.008865162 -0.006268281 0.000046843 -0.006641263 0.005929681 0.002124891 0.006396801 0.000453998 -0.006965565 -0.008253088 0.008424203 0.007129716 -0.000449950 -0.000666715 -0.004978044 0.008139036 -0.004399307 0.005699849 -0.002525434 -0.003325219 0.002517626 0.001297771 -0.003729799 0.001175196 0.003516003 -0.000354477 0.002765821 -0.000122090 -0.002944049 -0.002392747 -0.001274648 -0.000489767 -0.004103477 0.003296096 0.003724910 -0.005252188 0.001312115 0.009515231 0.003004404 -0.001318619 -0.006067324 0.001598246 0.000788216 0.000188528 -0.002335980 0.002923306 0.002533652 0.004276924 -0.001176859 -0.001393863 0.001521323 -0.003862733 0.004153013 -0.006292317 -0.002412981 0.000668125 0.000821940 0.005442474 -0.005191171 0.000481265 -0.002170535 0.001138936 0.007534470 0.001846130 0.004128139 -0.002150425 0.000032595 0.006898050 -0.005330626 -0.001240044 0.005918932 -0.000276172 0.002349789 -0.002015402 -0.001586988 -0.003199693 -0.000638421 -0.000928508 0.001790321 -0.000980422 -0.001088577 0.001442444 0.003918742 -0.003169190 -0.000264438 0.000886544 0.002352392 -0.004453454 -0.003302437 -0.000150173 -0.003656012 0.003163995 0.001249786 0.003985726 0.000454119 -0.003487660 -0.003983868 0.004141473 0.003506706 -0.000639023 0.023415615 0.005353269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1059.48959715589 -1059.48961195012 -0.000014794232 -1059.48961157377 0.000000376345 -1059.48961210822 -0.000000534450 -1059.48961211311 -0.000000004883 -1059.48961211910 -0.000000005998 -1059.48961211926 -0.000000000153 -1059.48961211932 -0.000000000062 -1059.48961212 8 1.053951857901e+03 -6.974960357957e+03 2.606623625520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 402653184 MDV= 402458051 LenX= 402458051 LenY= 402362746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.759986 -18.748364 -13.991987 -9.968925 -9.943587 -9.941442 -9.917640 -9.916351 -9.915305 -9.910941 -9.910273 -9.910220 -9.909335 -9.908990 -9.907985 -9.905157 -9.904610 -9.904438 -9.904301 -9.902304 -9.900347 -9.899096 -9.880599 -9.879304 -9.873103 -0.929295 -0.921396 -0.835904 -0.782601 -0.772460 -0.728120 -0.717876 -0.690069 -0.676010 -0.673319 -0.670473 -0.661647 -0.624240 -0.618499 -0.606623 -0.562821 -0.552509 -0.545920 -0.543592 -0.538004 -0.523142 -0.498061 -0.482339 -0.477183 -0.465554 -0.439314 -0.430660 -0.429393 -0.418377 -0.412334 -0.412207 -0.401970 -0.394593 -0.392048 -0.386201 -0.382862 -0.372122 -0.371713 -0.370068 -0.368844 -0.354919 -0.349849 -0.339755 -0.338576 -0.332830 -0.328970 -0.324538 -0.321162 -0.317951 -0.316331 -0.308736 -0.305394 -0.303320 -0.297710 -0.297070 -0.295988 -0.287721 -0.277481 -0.274102 -0.244046 -0.230842 -0.228673 -0.225171 -0.220852 -0.213596 -0.197292 -0.168930 -0.046556 -0.044221 -0.038515 -0.031902 0.049678 0.061018 0.074220 0.075869 0.084900 0.092249 0.094935 0.095710 0.100387 0.106577 0.107905 0.111773 0.123756 0.125013 0.130422 0.131269 0.133332 0.135734 0.137431 0.138375 0.143209 0.146246 0.149318 0.153310 0.157129 0.162091 0.165575 0.167831 0.173418 0.179362 0.183421 0.185729 0.189033 0.195356 0.197500 0.202493 0.206464 0.206693 0.209212 0.213692 0.218362 0.223082 0.230174 0.235735 0.240266 0.243644 0.246384 0.252998 0.259473 0.263289 0.265511 0.272472 0.275105 0.278704 0.282838 0.289212 0.293700 0.296997 0.300805 0.309804 0.311072 0.317763 0.329189 0.332632 0.336532 0.343799 0.348328 0.351465 0.351699 0.355687 0.361831 0.364324 0.367868 0.370487 0.371201 0.376778 0.390238 0.394647 0.396987 0.400900 0.405504 0.409953 0.414015 0.418657 0.423415 0.424126 0.425464 0.432293 0.435119 0.442677 0.445964 0.455097 0.464524 0.473856 0.476973 0.480952 0.486266 0.496421 0.503287 0.521527 0.527929 0.533371 0.542303 0.550035 0.559292 0.563331 0.581231 0.587796 0.598921 0.600870 0.610858 0.616270 0.630779 0.634951 0.643223 0.652344 0.670166 0.681984 0.693419 0.705836 0.714031 0.733530 0.738313 0.780883 0.801124 0.802465 0.820198 0.835940 0.852633 0.856732 0.865345 0.895381 0.903261 0.907197 0.917110 0.922823 0.923729 0.938480 0.949088 0.961162 0.968666 0.985879 0.992318 0.999812 1.008194 1.010470 1.023170 1.029600 1.035005 1.050422 1.053597 1.068855 1.086593 1.090579 1.094327 1.115052 1.117582 1.125072 1.144294 1.146767 1.152816 1.158674 1.161342 1.175965 1.184576 1.196701 1.209513 1.225541 1.227951 1.253090 1.267110 1.271935 1.279973 1.284759 1.328792 1.332425 1.345665 1.366736 1.421887 1.467077 1.500113 1.520716 1.542253 1.566368 1.635093 1.764220 1.800157 22.311213 22.393511 22.472104 22.543202 22.551010 22.561113 22.563600 22.574203 22.589614 22.603548 22.641714 22.647680 22.655401 22.673426 22.679815 22.682062 22.687274 22.697693 22.711570 22.750714 22.785338 22.791681 31.557568 41.555551 41.574616 29.117335 29.117837 22.048976 15.959179 15.959791 15.959474 15.954089 15.956780 15.956772 15.953744 15.957392 15.955391 15.955872 15.954356 15.955533 15.955656 15.955667 15.957411 15.956338 15.954282 15.953340 15.954375 15.955977 15.956347 15.955803 2.467664 2.351308 1.824949 1.528400 1.491652 1.524487 1.462017 1.542866 1.600417 1.620186 1.622659 1.581271 1.423712 1.473726 1.560184 1.484269 1.442944 1.462459 1.517318 1.495767 1.522116 1.451188 1.280639 1.169853 1.012436 1.166288 1.366581 1.390731 1.200719 1.335182 1.084402 1.356060 1.379960 1.282197 1.231664 1.220294 1.207196 1.228681 1.206306 1.299427 1.135767 1.103786 1.224093 1.262162 1.246178 1.194196 1.292251 1.270350 1.142842 1.188399 1.391271 1.351809 1.397481 1.262627 1.415136 1.275275 1.552433 1.513034 1.524262 2.009455 1.345543 1.277492 1.423087 1.790212 1.268873 2.223913 1.706113 1.454550 1.364128 1.408287 1.447054 1.536278 1.931328 1.170820 1.456025 1.311796 1.551531 1.317141 1.375229 1.142245 1.227020 1.205289 1.211668 1.564649 1.150201 1.270193 1.453907 1.158251 1.245620 1.253168 1.316019 1.260598 1.239395 1.353728 1.400826 1.184137 1.449042 1.422825 1.244578 1.424298 1.405952 1.289422 1.201711 1.261460 1.483141 1.272829 1.357038 1.475201 1.437841 1.519054 1.188515 1.338960 1.685030 1.177430 1.265042 1.250906 1.338219 1.362064 1.509146 1.403174 1.599517 1.376679 1.460327 1.375747 1.396076 1.496181 1.554466 1.800861 1.600422 1.277615 1.580270 1.510548 1.552753 1.561937 1.433836 1.639687 1.643259 1.908311 1.829843 1.810135 1.647912 1.739136 2.002144 1.672729 1.542248 1.716428 1.666024 1.943676 1.792784 1.895203 1.905344 2.231033 2.075065 2.138754 1.980872 1.848514 2.152692 1.834850 2.016904 2.130412 1.959227 2.036679 1.959597 1.935515 2.069429 2.043397 2.196322 2.034393 2.214574 2.079044 2.198870 2.113691 1.994898 1.847373 2.071335 1.960903 1.849848 1.896137 2.124931 1.980784 2.334807 2.428120 2.457218 3.017027 2.625911 1.772118 2.129530 2.118095 2.071672 2.229008 2.527017 2.347617 2.256653 2.639747 2.474622 2.396574 2.490116 2.713177 2.636255 2.641263 2.871733 2.793317 2.850042 2.899676 2.783407 2.990125 2.962486 2.848314 2.923930 2.950980 2.934710 2.916620 2.990247 2.865484 2.884535 2.885360 2.904188 2.904264 2.894964 2.902955 2.924449 2.808355 2.942261 2.683938 2.783650 2.842723 2.659016 2.695770 2.709741 2.703962 2.717670 2.716647 2.733670 2.753419 2.697706 2.651652 2.650331 2.744704 2.783061 2.841710 2.855336 2.794504 2.846193 2.747689 2.877533 2.743041 2.896454 3.249297 2.891593 2.994243 2.923900 3.020103 3.040588 3.067299 3.401410 3.812078 5.159912 5.171687 57.408784 57.405969 57.408816 57.414144 57.415372 57.406183 57.405817 57.407762 57.400954 57.399118 57.390499 57.379382 57.394684 57.393172 57.402796 57.393958 57.397938 57.395664 57.395049 57.390819 57.383686 57.385193 80.071344 105.845551 105.843658 1.053951857901D+03 PT12830.900S 2017-11-20T16:00:37.000+01:00 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13234 0.85939 0.94163 0.90480 1.13535 0.98028 1.32120 0.36768 0.16104 0.45079 1.13227 0.85947 0.93672 0.92616 1.17680 1.17406 1.11567 0.36654 0.37446 0.37866 1.15952 0.83072 0.83682 0.79413 0.93863 0.90480 1.13245 0.12198 0.06459 0.33614 1.17433 0.81394 0.72576 0.57945 0.84503 0.87012 0.90263 0.02861 0.01989 0.11569 1.17434 0.81409 0.72992 0.67481 0.82312 0.92711 0.87558 0.06251 0.16361 0.16261 1.17443 0.81358 0.73324 0.62852 0.91429 0.85228 0.76420 0.12406 0.01321 0.02543 1.17434 0.81412 0.73315 0.62447 0.88884 0.83079 0.91314 0.14295 0.11022 0.13929 1.17432 0.81412 0.73122 0.63162 0.87269 0.86147 0.90187 0.07432 0.12033 0.15859 1.17443 0.81403 0.74561 0.52503 0.85214 0.79087 0.90942 0.05129 0.01355 0.12245 1.17443 0.81403 0.74569 0.53825 0.88791 0.76932 0.89457 0.13056 0.06146 0.06020 1.17420 0.81419 0.72181 0.73026 0.92782 0.90248 0.89876 0.22503 0.21209 0.19932 1.17435 0.81375 0.75174 0.41591 0.88364 0.84229 0.87778 -0.15921 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13243 0.85933 0.94623 0.92218 1.11348 0.93952 1.34688 0.37217 0.15830 0.48105 1.13236 0.85940 0.94292 0.93209 1.22481 1.09942 1.10899 0.42421 0.32686 0.39981 1.15942 0.83084 0.82912 0.77478 0.94262 0.89759 1.16343 0.11475 0.04035 0.36394 1.17434 0.81396 0.72333 0.59715 0.84012 0.86807 0.90271 0.03899 0.03116 0.10417 1.17435 0.81410 0.72974 0.67263 0.82355 0.92951 0.87185 0.06222 0.17260 0.17101 1.17451 0.81358 0.73058 0.66148 0.90347 0.82739 0.76309 0.11097 0.01692 0.02256 1.17433 0.81412 0.73301 0.61718 0.87232 0.85024 0.91281 0.11748 0.12444 0.14686 1.17432 0.81414 0.73126 0.62729 0.88997 0.84114 0.90872 0.09215 0.10539 0.15407 1.17445 0.81402 0.74337 0.53421 0.86690 0.74992 0.92350 0.04934 0.00773 0.13265 1.17448 0.81401 0.74400 0.56083 0.84770 0.79396 0.89114 0.10677 0.08597 0.05874 1.17423 0.81421 0.72113 0.73629 0.92363 0.89964 0.88815 0.22581 0.21966 0.18913 1.17440 0.81382 0.74965 0.44268 0.90675 0.81392 0.85902 -0.21145 0.11055 -0.02726 1.17441 0.81380 0.75008 0.45454 0.84349 0.83221 0.90323 -0.01441 0.02301 -0.17596 1.17422 0.81429 0.72528 0.70031 0.89454 0.89193 0.93196 0.17383 0.17677 0.24117 1.17423 0.81434 0.72584 0.68390 0.92384 0.91756 0.87371 0.22640 0.22771 0.15270 1.17437 0.81400 0.74955 0.55073 0.91336 0.83222 0.87210 0.15748 0.14171 0.18221 1.17437 0.81399 0.75067 0.54950 0.86314 0.84441 0.90967 0.17833 0.11003 0.18618 1.17437 0.81390 0.75131 0.59235 0.93349 0.82451 0.86072 0.21670 0.19148 0.06926 1.17438 0.81402 0.74932 0.56439 0.85325 0.84671 0.91611 0.10565 0.19460 0.21855 1.17441 0.81411 0.75371 0.54001 0.91631 0.82633 0.86303 0.12186 0.18105 0.06122 1.17441 0.81412 0.75457 0.53241 0.85069 0.84508 0.90853 0.07376 0.16640 0.11668 1.17441 0.81409 0.75347 0.54014 0.90955 0.82025 0.87462 0.08805 0.14137 0.14530 1.17442 0.81413 0.75404 0.53160 0.86096 0.83673 0.90581 0.15640 0.10126 0.09462 1.17442 0.81414 0.75509 0.54254 0.89505 0.82943 0.87750 0.00434 0.19512 0.15962 1.17442 0.81416 0.75448 0.54007 0.86390 0.84936 0.88914 0.16796 0.18149 0.01182 0.51545 0.25658 0.51589 0.22903 0.51279 0.27506 0.50923 0.30100 0.51420 0.27410 0.51688 0.27142 0.51058 0.29046 0.51687 0.28805 0.51850 0.26990 0.51337 0.26622 0.50882 0.24781 0.51145 0.25150 0.50881 0.25568 0.50879 0.29054 0.50853 0.26854 0.50872 0.25722 0.50933 0.27724 0.50968 0.25969 0.48642 0.16868 0.51567 0.23482 0.51570 0.23862 0.50732 0.18689 0.51247 0.20979 0.51623 0.25656 0.51621 0.25979 0.51639 0.25643 0.51632 0.25967 0.51588 0.25460 0.51599 0.25735 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271568 -0.450874 -0.116828 -0.094006 -0.421544 -0.024561 -0.362791 -0.338455 0.003906 -0.077594 -0.791889 0.367912 0.395592 -0.724310 -0.720245 -0.387730 -0.380300 -0.428085 -0.436981 -0.252031 -0.236659 -0.261230 -0.229964 -0.247235 -0.246788 0.227976 0.255084 0.212147 0.189773 0.211699 0.211696 0.198961 0.195084 0.211595 0.220408 0.243370 0.237054 0.235509 0.200669 0.222930 0.234059 0.213430 0.230637 0.344899 0.249506 0.245679 0.305788 0.277747 0.227205 0.224000 0.227174 0.224005 0.229523 0.226653 0.00000 6.94184364e-01 -1.98075865e-01 -3.25573486e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7644 -0.5035 -0.8275 2.0128 -155.3598 -142.1864 -148.1557 0.4163 0.9737 1.8775 -6.7925 6.3809 0.4116 0.4163 0.9737 1.8775 191.6728 -44.3361 2.1293 27.9645 -18.1175 26.2875 23.3873 -27.0548 -14.7360 -0.1788 -9391.7213 -2779.6337 -1933.3666 -435.9850 -286.8473 -570.3059 -482.5540 -310.0229 -413.7242 -1682.4034 -1709.2494 -726.1591 -114.4921 -144.0113 -192.9527 0 -1059.4896121 8.906E-9 1.609E-5 -5.0500744,4.7440432,0.3060312,0.3095116,0.7239233,1.3958873 C01 [X(C22H29N1O2)] 0.6941844 -0.1980759 -0.3255735 @ -0.000032263 0.000006054 0.000000531 0.000010939 0.000007006 -0.000028144 -0.000014089 0.000003620 0.000051143 0.000036554 -0.000019968 -0.000020588 -0.000069246 0.000024054 -0.000043788 -0.000012321 -0.000002233 0.000014217 0.000029268 0.000054858 -0.000012744 -0.000009924 -0.000067396 -0.000012177 0.000007237 -0.000056770 -0.000004647 0.000042854 0.000044002 -0.000007123 -0.000011948 0.000019226 0.000012698 -0.000005477 -0.000011828 -0.000001389 0.000005660 0.000009434 0.000039896 0.000032784 0.000020512 0.000000955 -0.000015912 -0.000002282 0.000030405 0.000021569 -0.000012519 -0.000001747 -0.000010753 -0.000002387 -0.000014948 -0.000006354 0.000003776 0.000001977 -0.000015612 -0.000011773 -0.000008325 0.000002000 -0.000001048 0.000000582 0.000000170 0.000007478 -0.000014815 -0.000008230 -0.000002369 -0.000009999 0.000008334 0.000006205 0.000003232 -0.000001759 -0.000003388 0.000004859 0.000000361 0.000002522 -0.000004895 -0.000005779 -0.000002224 0.000010693 0.000000848 -0.000006294 0.000013662 0.000019539 0.000002510 0.000000249 -0.000001969 -0.000011448 -0.000007316 0.000003114 -0.000016021 0.000009993 0.000005939 0.000005829 0.000005672 0.000000443 0.000017777 0.000004515 -0.000000580 0.000000816 0.000008209 -0.000003438 -0.000001749 0.000001102 0.000002056 0.000003943 -0.000006993 0.000006676 0.000000247 -0.000000631 0.000005616 0.000004270 0.000000404 -0.000007919 -0.000003152 0.000001598 -0.000006737 -0.000008237 0.000005807 -0.000003589 0.000000358 0.000005452 -0.000004530 -0.000009596 -0.000004109 0.000004023 -0.000005522 -0.000007705 0.000004822 -0.000008511 -0.000011233 -0.000013194 0.000020906 0.000012257 -0.000004751 0.000002644 -0.000002021 -0.000002336 0.000001772 -0.000000887 0.000011365 -0.000003893 -0.000005306 0.000002128 0.000006651 0.000001342 0.000002544 -0.000000268 -0.000001548 0.000000819 0.000000896 -0.000004678 -0.000000598 -0.000007913 0.000001877 0.000001864 0.000005458 -0.000003496 -0.000002243 -0.000006680 0.000002768 0.000002025 0.000002647 -0.000004845 310.2408999999998 AuxInfo=1/0/N:11,14,15,24,25,20,22,21,23,16,18,17,19,5,7,8,4,9,10,12,13,6,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3/rA:54OONCCCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s4;s3;s3;s1s7;s1s8;s4;s6;s6;s9;s10;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000210827 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:11,14,15,24,25,20,22,21,23,16,18,17,19,5,7,8,4,9,10,12,13,6,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3/rA:54OONCCCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s4;s3;s3;s1s7;s1s8;s4;s6;s6;s9;s10;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21316.inp" -scrdir="/scratch/" chk=000210827-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 000210827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000252 0.000080 0.063148 0.016978 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.875459e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2254.8952838079 308 716 308 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C22H29NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:11,14,15,24,25,20,22,21,23,16,18,17,19,5,7,8,4,9,10,12,13,6,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3/rA:54OONCCCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s4;s3;s3;s1s7;s1s8;s4;s6;s6;s9;s10;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3426251 0.1330977 0.1141429 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= 21736 NPrTT= 109423 LenC2= 18922 LenP2D= 58306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.43D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 297 297 297 297 297 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1059.05397014962 -1059.19557429318 -0.141604143552 -1059.46385659952 -0.268282306340 -1059.47342304302 -0.009566443505 -1059.48792362362 -0.014500580599 -1059.48931895366 -0.001395330042 -1059.48938720892 -0.000068255258 -1059.48939590315 -0.000008694231 -1059.48979577591 -0.000399872759 -1059.48980494976 -0.000009173854 -1059.48980412071 0.000000829059 -1059.48980514420 -0.000001023497 -1059.48980515398 -0.000000009775 -1059.48980515462 -0.000000000641 -1059.48980515481 -0.000000000195 -1059.48980515487 -0.000000000058 -1059.48980515 16 1.053951137878e+03 -6.974959752318e+03 2.606623525478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307462 IEndB= 307462 NGot= 402653184 MDV= 402457535 LenX= 402457535 LenY= 402362230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652332 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= 760000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 3.80D+02 6.99D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 9.28D+01 1.65D+00. 162 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 3.50D-01 4.13D-02. 162 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 7.03D-05 4.72D-04. 85 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.27D-08 1.03D-05. 3 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.22D-12 6.67D-08. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 7.94D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 739 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.584 -23.117 239.206 -3.807 7.672 204.492 459.734 -38.323 406.929 -29.164 28.881 397.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13068.600S 2017-11-20T16:55:19.000+01:00 -18.75999 -18.74836 -13.99202 -9.96893 -9.94360 -9.94145 -9.91766 -9.91637 -9.91532 -9.91093 -9.91027 -9.91023 -9.90934 -9.90900 -9.90799 -9.90514 -9.90460 -9.90443 -9.90429 -9.90229 -9.90036 -9.89908 -9.88061 -9.87931 -9.87310 -0.92930 -0.92140 -0.83592 -0.78261 -0.77246 -0.72812 -0.71788 -0.69007 -0.67601 -0.67332 -0.67046 -0.66165 -0.62424 -0.61850 -0.60662 -0.56282 -0.55251 -0.54592 -0.54360 -0.53800 -0.52314 -0.49806 -0.48234 -0.47720 -0.46556 -0.43933 -0.43066 -0.42940 -0.41838 -0.41234 -0.41221 -0.40197 -0.39459 -0.39205 -0.38620 -0.38286 -0.37212 -0.37171 -0.37006 -0.36884 -0.35492 -0.34985 -0.33975 -0.33858 -0.33283 -0.32897 -0.32454 -0.32116 -0.31794 -0.31633 -0.30873 -0.30539 -0.30332 -0.29771 -0.29707 -0.29598 -0.28772 -0.27748 -0.27410 -0.24404 -0.23084 -0.22868 -0.22517 -0.22085 -0.21359 -0.19729 -0.16894 -0.04657 -0.04422 -0.03851 -0.03189 0.04968 0.06099 0.07421 0.07587 0.08489 0.09225 0.09493 0.09571 0.10039 0.10658 0.10790 0.11176 0.12375 0.12502 0.13041 0.13127 0.13333 0.13574 0.13743 0.13837 0.14321 0.14625 0.14932 0.15331 0.15714 0.16210 0.16558 0.16781 0.17342 0.17936 0.18342 0.18573 0.18903 0.19536 0.19749 0.20249 0.20647 0.20670 0.20921 0.21370 0.21837 0.22308 0.23018 0.23573 0.24028 0.24366 0.24638 0.25301 0.25948 0.26330 0.26554 0.27248 0.27510 0.27873 0.28284 0.28927 0.29371 0.29702 0.30081 0.30982 0.31106 0.31775 0.32920 0.33264 0.33654 0.34377 0.34832 0.35147 0.35171 0.35568 0.36182 0.36433 0.36786 0.37049 0.37120 0.37680 0.39025 0.39467 0.39698 0.40090 0.40551 0.40996 0.41401 0.41864 0.42343 0.42411 0.42548 0.43228 0.43512 0.44267 0.44595 0.45509 0.46452 0.47385 0.47697 0.48095 0.48626 0.49642 0.50329 0.52151 0.52790 0.53336 0.54229 0.55002 0.55926 0.56332 0.58124 0.58778 0.59892 0.60087 0.61086 0.61628 0.63077 0.63494 0.64321 0.65237 0.67017 0.68196 0.69340 0.70583 0.71403 0.73353 0.73831 0.78088 0.80110 0.80246 0.82020 0.83595 0.85265 0.85671 0.86534 0.89539 0.90326 0.90720 0.91709 0.92281 0.92372 0.93848 0.94908 0.96118 0.96866 0.98585 0.99231 0.99977 1.00821 1.01047 1.02317 1.02962 1.03503 1.05044 1.05360 1.06886 1.08659 1.09057 1.09433 1.11505 1.11757 1.12507 1.14429 1.14676 1.15282 1.15867 1.16134 1.17597 1.18456 1.19670 1.20952 1.22554 1.22795 1.25310 1.26710 1.27194 1.27997 1.28477 1.32879 1.33243 1.34566 1.36674 1.42189 1.46706 1.50012 1.52072 1.54225 1.56637 1.63507 1.76422 1.80014 22.31121 22.39351 22.47209 22.54320 22.55100 22.56111 22.56360 22.57420 22.58961 22.60354 22.64171 22.64767 22.65540 22.67343 22.67981 22.68205 22.68728 22.69769 22.71157 22.75071 22.78534 22.79167 31.55754 41.55556 41.57461 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271505 -0.450876 -0.117031 -0.094419 -0.421084 -0.024531 -0.362934 -0.338566 0.003926 -0.077859 -0.791825 0.367744 0.396073 -0.724347 -0.720028 -0.387650 -0.380593 -0.428199 -0.436987 -0.252071 -0.236607 -0.261175 -0.230055 -0.247210 -0.246773 0.228055 0.255016 0.212091 0.189849 0.211758 0.211745 0.199026 0.195061 0.211655 0.220396 0.243361 0.237032 0.235525 0.200708 0.222965 0.234018 0.213399 0.230622 0.344924 0.249505 0.245777 0.305889 0.277673 0.227222 0.223962 0.227171 0.224028 0.229521 0.226627 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 O O N C C C C C C C C C C C C C C C C C C C C C C -0.271505 -0.105952 -0.117031 0.133637 0.046023 -0.024531 0.038674 0.072205 0.198987 0.133796 -0.091037 0.367744 0.396073 -0.065149 -0.041988 -0.138145 -0.134816 -0.122310 -0.159314 -0.024849 -0.012644 -0.034004 -0.006027 -0.017689 -0.020145 0.00000 5.99975718e-01 4.92876798e-01 1.56478177e-01 2.86583528e+02 -2.31174245e+01 2.39205763e+02 -3.80721563e+00 7.67205059e+00 2.04491607e+02 -3.5387 -0.0007 -0.0006 -0.0004 4.8502 8.3917 26.3217 36.7424 36.9802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1967 36.6489 36.9370 49.6667 56.6051 68.0357 94.9242 103.6948 142.2523 147.1272 158.0127 174.8600 198.7193 202.4259 206.9124 213.0162 225.1729 234.5341 252.1035 269.4879 285.8488 301.8839 316.8687 323.6801 340.1247 366.4979 378.6690 401.3630 406.0287 409.7473 418.3083 454.5305 469.7205 489.3267 499.6655 534.0066 553.6094 615.2146 616.0514 629.9075 632.6200 669.5026 706.5955 711.6233 715.9802 757.1622 764.9904 774.9708 804.9265 850.7915 862.0699 866.0709 878.4451 893.3082 906.6853 915.7378 919.7008 927.3515 934.2336 946.0525 955.3501 959.3409 968.7326 983.5303 984.9173 990.2792 992.5284 999.7032 1020.7442 1022.6785 1027.8127 1032.1635 1054.4904 1063.0251 1082.6031 1090.4488 1092.8550 1108.2330 1122.5293 1126.6804 1139.6526 1144.6804 1156.6659 1165.1155 1169.5647 1173.3574 1174.3934 1184.7356 1200.2129 1210.0822 1222.4843 1254.6232 1265.2440 1278.5350 1284.9598 1300.9012 1310.7379 1320.0967 1325.3704 1332.7150 1338.3389 1342.9459 1350.2842 1357.7708 1375.8776 1376.4263 1379.2810 1388.5035 1390.6569 1394.1328 1432.4331 1436.1785 1447.3497 1455.8039 1461.1347 1464.0962 1472.8773 1476.8456 1478.9866 1482.6718 1486.6913 1487.1471 1488.8162 1587.2849 1589.9603 1608.2003 1611.3977 2856.6244 2863.0351 2888.9638 2953.8660 2985.9769 2988.1100 2989.9066 2990.6953 3023.3272 3027.7090 3044.9271 3053.0470 3077.6030 3079.5124 3087.7581 3089.0777 3095.7927 3097.8192 3099.0991 3102.0017 3117.4750 3125.1443 3125.3370 3138.4163 3138.5982 3152.4351 3159.3758 3163.6472 3553.8929 4.0131 3.7085 4.8006 3.9108 4.1066 4.1426 3.5370 3.7757 3.4579 2.6408 2.7060 4.2759 1.5505 1.1088 1.1818 2.1065 2.4262 3.2187 1.2525 3.0346 4.2245 3.2139 3.0745 4.0114 3.0708 2.7505 2.8274 2.7020 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