Gaussian 09 GINC-KIMIK2121 CBGUSER 000005271 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 358.24239999999975 0 1 AuxInfo=1/0/N:17,18,28,26,27,16,20,24,25,14,21,12,13,15,22,8,9,10,11,23,19,5,7,6,3,4,2,1/E:(4,5)(8,9)/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,15.3,20.3,21.3,26.1,27.1/rA:57OO1OO1NNNCCCCCCCCC3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;s1s8;s1s9;s10;s11s12;s8;s5s9;s14;s16;s17;s2s6s7;s18;s20;s7;s3s4s21;s22;s22;s24;s25;s26s27;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s5;s17;s6;s18;s18;s20;s20;s21;s21;s7;s24;s25;s3;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13712.inp" -scrdir="/scratch/" chk=000005271.chk nprocshared=8 mem=21GB #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 000005271 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 20 20 20 21 21 21 22 22 24 24 25 25 26 26 27 27 28 10 11 19 23 54 23 6 15 42 19 44 19 22 51 9 10 14 29 11 15 30 12 31 13 32 13 33 34 35 36 16 37 38 39 40 17 41 18 43 20 45 46 21 47 48 23 49 50 24 25 26 52 27 53 28 55 28 56 57 1.4509 1.4482 1.2291 1.3586 0.981 1.2233 1.3854 1.4548 1.0193 1.3973 1.0149 1.3981 1.4141 1.0169 1.5452 1.5358 1.5229 1.0992 1.5385 1.5266 1.0974 1.527 1.0926 1.5288 1.0924 1.5284 1.0968 1.0915 1.094 1.0957 1.5039 1.0976 1.096 1.0978 1.0976 1.3417 1.0888 1.501 1.0869 1.5349 1.0967 1.0971 1.5317 1.0973 1.098 1.5134 1.0956 1.0949 1.3949 1.3949 1.3948 1.087 1.3948 1.0809 1.3947 1.0861 1.395 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 23 6 6 15 5 5 19 19 19 22 9 9 9 10 10 14 8 8 8 11 11 15 1 1 1 8 8 12 1 1 1 9 9 13 10 10 10 13 13 33 11 11 11 12 12 35 8 8 8 16 16 37 5 5 5 9 9 39 14 14 17 16 16 18 17 17 17 20 20 45 2 2 6 18 18 18 21 21 47 20 20 20 23 23 49 7 7 24 3 3 4 22 22 26 22 22 27 24 24 28 25 25 28 26 26 27 1 3 5 5 5 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 54 15 42 42 19 44 44 22 51 51 10 14 29 14 29 29 11 15 30 15 30 30 8 12 31 12 31 31 9 13 32 13 32 32 13 33 34 33 34 34 12 35 36 35 36 36 16 37 38 37 38 38 9 39 40 39 40 40 17 41 41 18 43 43 20 45 46 45 46 46 6 7 7 21 47 48 47 48 48 23 49 50 49 50 50 24 25 25 4 21 21 26 52 52 27 53 53 28 55 55 28 56 56 27 57 57 96.921 111.8838 110.3247 106.9309 109.8346 119.3004 118.6601 122.0066 127.9261 116.5321 115.5418 101.7942 113.7941 109.2272 115.484 107.7674 108.4321 101.5379 111.4534 112.3892 111.5666 110.5037 109.2436 100.0998 100.5602 111.781 113.9084 114.2451 114.3752 101.9688 100.9574 112.0441 110.2658 116.1866 113.7433 102.13 109.8597 114.8151 108.828 113.6724 107.3819 102.104 113.0442 110.6602 113.1216 109.5006 108.3065 116.8276 108.561 110.027 107.5364 107.6036 105.7066 110.9161 109.697 109.7701 110.1454 109.037 107.1974 127.1778 114.6877 118.1343 123.6261 119.3088 117.0623 113.6811 108.2302 110.7009 108.679 108.8422 106.4358 123.3728 126.4915 110.1355 113.9475 108.7768 109.2348 109.2896 109.1839 106.1138 113.7588 109.5319 109.7784 107.9795 106.8318 108.8239 120.0002 120.011 119.9888 122.9168 111.6768 125.375 120.0128 120.7362 119.251 120.0016 124.3213 115.6771 119.993 120.0069 120.0002 119.9974 120.0826 119.9199 120.0064 119.9964 119.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 54 54 15 15 42 42 6 6 6 42 42 42 5 5 44 44 22 22 51 51 19 19 51 51 10 10 10 14 14 14 29 29 29 9 9 9 14 14 14 29 29 29 9 9 9 10 10 10 29 29 29 8 8 8 15 15 15 30 30 30 8 8 8 11 11 11 30 30 30 1 1 1 8 8 8 31 31 31 1 1 1 9 9 9 32 32 32 10 10 10 33 33 33 34 34 34 8 8 37 37 38 38 14 14 41 41 16 16 16 43 43 43 17 17 17 45 45 45 46 46 46 18 18 18 47 47 47 48 48 48 20 20 49 49 50 50 7 7 25 25 7 7 24 24 22 22 52 52 22 22 53 53 24 24 55 55 25 25 56 56 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 10 10 10 11 11 11 23 23 6 6 6 6 15 15 15 15 15 15 19 19 19 19 19 19 19 19 22 22 22 22 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 8 12 31 9 13 32 4 21 19 44 19 44 9 39 40 9 39 40 2 7 2 7 2 6 2 6 24 25 24 25 11 15 30 11 15 30 11 15 30 1 12 31 1 12 31 1 12 31 16 37 38 16 37 38 16 37 38 1 13 32 1 13 32 1 13 32 5 39 40 5 39 40 5 39 40 13 33 34 13 33 34 13 33 34 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 17 41 17 41 17 41 18 43 18 43 20 45 46 20 45 46 21 47 48 21 47 48 21 47 48 23 49 50 23 49 50 23 49 50 3 4 3 4 3 4 26 52 26 52 27 53 27 53 28 55 28 55 28 56 28 56 27 57 27 57 26 57 26 57 -59.0263 57.8429 179.6182 56.4625 -57.2214 -178.6113 0.7088 178.772 121.1529 -60.8887 -119.4418 58.5165 177.2883 -60.8121 56.729 59.6593 -178.4411 -60.9001 -0.001 179.8582 -177.8884 1.9709 -0.1468 179.9993 179.902 0.0482 179.9937 -0.0363 -0.0548 179.9152 -4.4697 -123.3717 113.6123 -129.39 111.708 -11.3081 109.2946 -9.6074 -132.6235 38.6407 -67.7743 158.2169 162.427 56.0121 -77.9968 -76.2051 177.38 43.3712 -61.8922 176.3723 61.1369 -179.1259 59.1386 -56.0968 59.865 -61.8705 -177.1059 -31.2481 75.3346 -153.3746 87.573 -165.8444 -34.5536 -150.6798 -44.0971 87.1937 -178.9765 59.3863 -57.9836 68.2924 -53.3448 -170.7147 -54.1808 -175.8179 66.8121 -35.7283 79.6507 -159.2211 70.3991 -174.2219 -53.0937 -155.6529 -40.2739 80.8543 34.0847 155.9325 -82.3858 -73.1721 48.6757 170.3574 154.2703 -83.882 37.7998 1.0324 -120.7622 118.339 -115.0973 123.1081 2.2092 125.2918 3.4971 -117.4017 117.2767 -62.8847 -120.4536 59.3851 -6.993 172.8456 179.4758 0.0954 -0.358 -179.7384 120.2509 -118.9088 -2.6188 -60.3558 60.4845 176.7745 -59.1549 178.6523 63.2417 -179.743 58.0642 -57.3464 64.729 -57.4638 -172.8744 178.8317 -60.2371 59.1948 -59.2581 61.6731 -178.8949 56.4071 177.3383 -63.2297 -178.0371 -0.0311 60.1668 -121.8272 -56.7429 121.2632 179.9773 -0.0214 0.0073 -179.9915 -179.9744 0.0012 -0.0044 179.9713 -0.0091 179.9959 179.9897 -0.0053 0.0033 179.9923 -179.9744 0.0146 0.0079 179.9995 -179.9971 -0.0055 -0.005 -179.9966 -179.9941 0.0143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 129961 LenC2= 20157 LenP2D= 59917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 8.14D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00290 0.00338 0.00360 0.00394 0.00489 0.00655 0.00695 0.00838 0.01013 0.01185 0.01411 0.01487 0.01583 0.01620 0.01627 0.01713 0.01940 0.01961 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02207 0.02332 0.02468 0.02795 0.03085 0.03368 0.03428 0.03641 0.03853 0.04043 0.04140 0.04207 0.04434 0.04514 0.04527 0.04759 0.04968 0.05080 0.05218 0.05258 0.05388 0.05416 0.05508 0.05633 0.05693 0.05810 0.06162 0.06420 0.06619 0.06676 0.07259 0.07689 0.07892 0.08295 0.08969 0.09411 0.09460 0.09547 0.09594 0.09662 0.10642 0.12152 0.12407 0.12632 0.12955 0.13008 0.13236 0.13395 0.13785 0.14665 0.15915 0.15958 0.15983 0.16000 0.16000 0.16002 0.16005 0.16079 0.16337 0.16967 0.17104 0.21167 0.21644 0.21882 0.21974 0.21998 0.22082 0.22207 0.22836 0.23073 0.23631 0.23974 0.24270 0.24520 0.24950 0.25165 0.25633 0.25978 0.26556 0.26933 0.28285 0.29059 0.29271 0.29496 0.29997 0.30430 0.30962 0.31922 0.32017 0.32111 0.32918 0.33723 0.33875 0.33913 0.33940 0.33985 0.33990 0.33998 0.34006 0.34040 0.34100 0.34141 0.34160 0.34161 0.34264 0.34386 0.34507 0.34533 0.34663 0.34895 0.35106 0.35147 0.35198 0.35248 0.35270 0.35365 0.35973 0.38304 0.41426 0.42308 0.42601 0.43711 0.44559 0.44868 0.45531 0.45948 0.46399 0.46478 0.46630 0.47330 0.49158 0.51146 0.53332 0.57250 0.66038 0.90823 0.93183 2.57022 RFO step: Lambda=-5.47887139D-08. 1 2 3 0.00260663 0.00000371 0.00000000 0.00000092 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 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 2.82461 2.83744 2.37906 2.69142 1.88317 2.35369 2.64879 2.79477 1.94275 2.66041 1.95044 2.67243 2.68260 1.93369 2.97642 2.94832 2.93074 2.09524 2.95147 2.90369 2.10040 2.93946 2.07840 2.93408 2.07523 2.97365 2.08346 2.08567 2.08766 2.08338 2.86409 2.10030 2.09179 2.08985 2.11414 2.56920 2.08476 2.86720 2.08375 2.93538 2.09619 2.09457 2.91220 2.08964 2.09122 2.85851 2.09447 2.09318 2.68990 2.68713 2.66340 2.07624 2.66738 2.06264 2.67298 2.07114 2.67220 2.07140 2.06954 1.65713 1.89242 2.02047 1.96759 2.00433 2.10707 2.07993 2.09618 2.23474 2.03666 2.01104 1.76821 2.01220 1.89235 2.03234 1.85831 1.89008 1.77926 1.96553 1.91893 1.97369 1.92768 1.89672 1.76203 1.78922 1.89799 1.95675 2.00544 2.01846 1.78684 1.77934 1.90371 1.91597 2.00329 2.04267 1.77706 1.92160 1.96804 1.93973 1.97351 1.88334 1.77548 1.96110 1.92721 1.97155 1.93897 1.88866 1.96530 1.89079 1.92648 1.89783 1.91760 1.86255 1.91489 1.89645 1.96203 1.91418 1.90237 1.87323 2.20046 2.01574 2.06691 2.18153 2.07700 2.02453 1.98615 1.90488 1.91384 1.87969 1.91538 1.85933 2.17816 2.17842 1.92659 1.95719 1.91239 1.91715 1.91110 1.90943 1.85371 1.97237 1.93646 1.92716 1.88560 1.89595 1.84095 2.04795 2.15154 2.08370 2.10380 1.94471 2.23468 2.10309 2.09038 2.08971 2.08269 2.08043 2.12001 2.10012 2.08484 2.09823 2.11973 2.07284 2.09060 2.07702 2.10177 2.10440 -1.03621 0.98544 3.13092 0.98078 -1.00211 3.11009 -0.01019 3.12835 1.92163 -1.21615 -2.00411 1.14129 3.02160 -1.16895 0.90176 0.68058 2.77322 -1.43926 0.15984 -2.98713 -2.98560 0.15062 0.11622 -3.02000 -2.98163 0.16534 3.13914 -0.00015 -0.04566 3.09823 -0.08485 -2.20515 1.96017 -2.29515 1.86773 -0.25013 1.86651 -0.25379 -2.37166 0.69696 -1.19631 2.73540 2.89395 1.00068 -1.35079 -1.28018 3.10974 0.75826 -1.30178 2.88177 0.84830 2.91306 0.81342 -1.22006 0.82098 -1.27866 2.97105 -0.55002 1.32984 -2.60990 1.56464 -2.83869 -0.49524 -2.58871 -0.70886 1.63459 -3.02416 1.17724 -0.86887 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-0.00111 -0.00099 -0.00105 -0.00106 -0.00094 0.00046 0.00037 0.00032 0.00045 0.00036 0.00030 0.00055 0.00046 0.00041 -0.00006 -0.00007 -0.00014 -0.00010 -0.00011 -0.00018 -0.00005 -0.00006 -0.00014 0.00055 0.00063 0.00063 0.00056 0.00064 0.00063 0.00046 0.00054 0.00053 0.00053 0.00074 0.00072 0.00048 0.00069 0.00067 0.00049 0.00070 0.00068 -0.00064 -0.00084 -0.00091 -0.00075 -0.00096 -0.00102 -0.00081 -0.00102 -0.00108 0.00024 0.00001 0.00031 0.00008 0.00013 -0.00011 -0.00051 -0.00040 -0.00027 -0.00016 0.00047 0.00063 0.00051 0.00037 0.00053 0.00041 0.00001 0.00010 0.00002 -0.00005 0.00005 -0.00004 -0.00004 0.00005 -0.00003 -0.00023 -0.00038 -0.00033 -0.00026 -0.00042 -0.00036 -0.00022 -0.00038 -0.00032 0.00146 0.00165 0.00165 0.00184 0.00161 0.00180 0.00026 0.00028 0.00009 0.00011 -0.00023 -0.00044 -0.00005 -0.00027 -0.00005 -0.00001 -0.00007 -0.00003 -0.00002 0.00000 0.00019 0.00022 -0.00003 0.00001 -0.00007 -0.00003 0.00006 0.00003 0.00004 0.00000 2.82457 2.83738 2.37900 2.69155 1.88317 2.35362 2.64901 2.79504 1.94285 2.66045 1.95044 2.67251 2.68257 1.93370 2.97651 2.94821 2.93071 2.09526 2.95156 2.90366 2.10040 2.93958 2.07841 2.93415 2.07524 2.97367 2.08347 2.08569 2.08765 2.08340 2.86410 2.10032 2.09183 2.08985 2.11416 2.56918 2.08478 2.86727 2.08377 2.93534 2.09619 2.09460 2.91224 2.08965 2.09122 2.85858 2.09449 2.09314 2.68991 2.68713 2.66341 2.07625 2.66739 2.06264 2.67298 2.07115 2.67222 2.07141 2.06954 1.65715 1.89260 2.01994 1.96701 2.00369 2.10718 2.08004 2.09595 2.23472 2.03663 2.01108 1.76816 2.01237 1.89219 2.03234 1.85822 1.89016 1.77924 1.96546 1.91892 1.97385 1.92751 1.89681 1.76202 1.78934 1.89802 1.95663 2.00548 2.01842 1.78694 1.77923 1.90375 1.91593 2.00334 2.04264 1.77705 1.92169 1.96790 1.93977 1.97352 1.88337 1.77545 1.96123 1.92702 1.97169 1.93888 1.88868 1.96550 1.89079 1.92647 1.89774 1.91758 1.86245 1.91501 1.89637 1.96189 1.91421 1.90238 1.87326 2.20053 2.01571 2.06687 2.18156 2.07705 2.02445 1.98617 1.90483 1.91381 1.87984 1.91536 1.85927 2.17825 2.17848 1.92644 1.95706 1.91246 1.91718 1.91106 1.90949 1.85373 1.97243 1.93633 1.92724 1.88552 1.89595 1.84102 2.04795 2.15154 2.08369 2.10388 1.94448 2.23482 2.10309 2.09038 2.08971 2.08270 2.08046 2.11997 2.10013 2.08481 2.09825 2.11974 2.07283 2.09061 2.07700 2.10178 2.10440 -1.03633 0.98524 3.13075 0.98053 -1.00231 3.10998 -0.01042 3.12829 1.92125 -1.21452 -2.00670 1.14073 3.02019 -1.17028 0.90033 0.68139 2.77410 -1.43847 0.16091 -2.98629 -2.98656 0.14942 0.11623 -3.01975 -2.98115 0.16605 3.14030 0.00118 -0.04496 3.09910 -0.08534 -2.20579 1.95947 -2.29571 1.86702 -0.25090 1.86584 -0.25461 -2.37253 0.69733 -1.19602 2.73583 2.89451 1.00115 -1.35018 -1.27958 3.11025 0.75892 -1.30280 2.88074 0.84739 2.91196 0.81231 -1.22104 0.81993 -1.27972 2.97012 -0.54956 1.33021 -2.60958 1.56509 -2.83833 -0.49494 -2.58816 -0.70840 1.63500 -3.02422 1.17717 -0.86902 1.25329 -0.82851 -2.87469 -0.89375 -2.97555 1.26145 -0.59611 1.46280 -2.71603 1.27975 -2.94452 -0.84017 -2.65830 -0.59940 1.50496 0.63806 2.75153 -1.42129 -1.24686 0.86660 2.97697 2.71291 -1.45681 0.65356 -0.02687 -2.13303 2.02394 -2.07276 2.10427 -0.02196 2.08915 -0.01701 -2.14323 2.10767 -1.04722 -2.07986 1.04843 -0.04746 3.08083 3.11213 -0.01132 -0.01581 -3.13926 2.11190 -2.07121 -0.04068 -1.04734 1.05274 3.08326 -1.14705 3.01027 0.98013 3.02205 0.89619 -1.13395 1.00469 -1.12117 3.13187 3.10858 -1.05384 0.98095 -1.04794 1.07283 3.10761 0.97701 3.09778 -1.15062 -3.12260 0.01584 1.01140 -2.13335 -0.97748 2.16096 -3.13663 0.00807 0.00260 -3.13589 3.13388 -0.01887 -0.00520 3.12524 0.00174 -3.13984 3.14023 -0.00135 0.00359 3.14089 -3.12659 0.01072 -0.00339 3.14143 3.13819 -0.00017 0.00071 3.13908 -3.13655 0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000010 0.009180 0.002608 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.834996e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 20 20 20 21 21 21 22 22 24 24 25 25 26 26 27 27 28 10 11 19 23 54 23 6 15 42 19 44 19 22 51 9 10 14 29 11 15 30 12 31 13 32 13 33 34 35 36 16 37 38 39 40 17 41 18 43 20 45 46 21 47 48 23 49 50 24 25 26 52 27 53 28 55 28 56 57 1.4947 1.5015 1.2589 1.4242 0.9965 1.2455 1.4017 1.4789 1.0281 1.4078 1.0321 1.4142 1.4196 1.0233 1.5751 1.5602 1.5509 1.1088 1.5619 1.5366 1.1115 1.5555 1.0998 1.5526 1.0982 1.5736 1.1025 1.1037 1.1047 1.1025 1.5156 1.1114 1.1069 1.1059 1.1188 1.3596 1.1032 1.5173 1.1027 1.5533 1.1093 1.1084 1.5411 1.1058 1.1066 1.5127 1.1083 1.1077 1.4234 1.422 1.4094 1.0987 1.4115 1.0915 1.4145 1.096 1.4141 1.0961 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 23 6 6 15 5 5 19 19 19 22 9 9 9 10 10 14 8 8 8 11 11 15 1 1 1 8 8 12 1 1 1 9 9 13 10 10 10 13 13 33 11 11 11 12 12 35 8 8 8 16 16 37 5 5 5 9 9 39 14 14 17 16 16 18 17 17 17 20 20 45 2 2 6 18 18 18 21 21 47 20 20 20 23 23 49 7 7 24 3 3 4 22 22 26 22 22 27 24 24 28 25 25 28 26 26 27 1 3 5 5 5 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 54 15 42 42 19 44 44 22 51 51 10 14 29 14 29 29 11 15 30 15 30 30 8 12 31 12 31 31 9 13 32 13 32 32 13 33 34 33 34 34 12 35 36 35 36 36 16 37 38 37 38 38 9 39 40 39 40 40 17 41 41 18 43 43 20 45 46 45 46 46 6 7 7 21 47 48 47 48 48 23 49 50 49 50 50 24 25 25 4 21 21 26 52 52 27 53 53 28 55 55 28 56 56 27 57 57 94.9464 108.4278 115.7644 112.7349 114.8395 120.7262 119.1712 120.1023 128.0413 116.692 115.2241 101.3111 115.2904 108.4239 116.4444 106.4734 108.2933 101.944 112.6168 109.9464 113.084 110.4481 108.674 100.957 102.515 108.7466 112.1133 114.903 115.6493 102.3781 101.9487 109.0743 109.7772 114.7802 117.0366 101.818 110.0996 112.7604 111.1382 113.074 107.9077 101.7275 112.363 110.4208 112.9616 111.0946 108.2121 112.6032 108.3341 110.3793 108.7378 109.8706 106.716 109.7149 108.6583 112.4158 109.6742 108.9975 107.328 126.0773 115.4933 118.4253 124.9924 119.0033 115.9968 113.7978 109.1414 109.6552 107.6985 109.7434 106.5319 124.7994 124.8143 110.3855 112.1385 109.5718 109.8446 109.4982 109.4022 106.2095 113.0087 110.9511 110.4184 108.0369 108.6299 105.4789 117.3388 123.2739 119.3872 120.5387 111.4235 128.0375 120.4983 119.7699 119.7316 119.3296 119.1999 121.4675 120.3283 119.4523 120.2195 121.4517 118.7652 119.7827 119.0043 120.4224 120.573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 11 11 10 10 10 54 54 15 15 42 42 6 6 6 42 42 42 5 5 44 44 22 22 51 51 19 19 51 51 10 10 10 14 14 14 29 29 29 9 9 9 14 14 14 29 29 29 9 9 9 10 10 10 29 29 29 8 8 8 15 15 15 30 30 30 8 8 8 11 11 11 30 30 30 1 1 1 8 8 8 31 31 31 1 1 1 9 9 9 32 32 32 10 10 10 33 33 33 34 34 34 8 8 37 37 38 38 14 14 41 41 16 16 16 43 43 43 17 17 17 45 45 45 46 46 46 18 18 18 47 47 47 48 48 48 20 20 49 49 50 50 7 7 25 25 7 7 24 24 22 22 52 52 22 22 53 53 24 24 55 55 25 25 56 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 10 10 10 11 11 11 23 23 6 6 6 6 15 15 15 15 15 15 19 19 19 19 19 19 19 19 22 22 22 22 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 8 12 31 9 13 32 4 21 19 44 19 44 9 39 40 9 39 40 2 7 2 7 2 6 2 6 24 25 24 25 11 15 30 11 15 30 11 15 30 1 12 31 1 12 31 1 12 31 16 37 38 16 37 38 16 37 38 1 13 32 1 13 32 1 13 32 5 39 40 5 39 40 5 39 40 13 33 34 13 33 34 13 33 34 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 17 41 17 41 17 41 18 43 18 43 20 45 46 20 45 46 21 47 48 21 47 48 21 47 48 23 49 50 23 49 50 23 49 50 3 4 3 4 3 4 26 52 26 52 27 53 27 53 28 55 28 55 28 56 28 56 27 57 27 57 26 57 26 -59.3707 56.4614 179.3884 56.1946 -57.4169 178.1952 -0.5836 179.2412 110.1015 -69.68 -114.8272 65.3913 173.125 -66.9757 51.6668 38.9944 158.8937 -82.4637 9.1582 -171.1497 -171.0623 8.6298 6.6587 -173.0334 -170.8346 9.4734 179.8597 -0.0087 -2.6159 177.5157 -4.8613 -126.3459 112.3096 -131.5024 107.013 -14.3315 106.9433 -14.5414 -135.8859 39.9327 -68.5433 156.7269 165.811 57.3349 -77.3948 -73.3488 178.1751 43.4454 -74.5863 165.1132 48.6039 166.9058 46.6053 -69.9041 47.0386 -73.262 170.2287 -31.5139 76.194 -149.5363 89.6472 -162.6449 -28.3752 -148.3224 -40.6146 93.6552 -173.2714 67.4511 -49.7827 71.8138 -47.4636 -164.6974 -51.2052 -170.4826 72.2836 -34.1863 83.776 -155.6531 73.2922 -168.7455 -48.1746 -152.336 -34.3737 86.1972 36.5279 157.6082 -81.4752 -71.4673 49.613 170.5296 155.4102 -83.5094 37.4071 -1.503 -122.1652 116.0149 -118.7174 120.6204 -1.1995 119.7463 -0.9159 -122.7358 120.747 -60.0018 -119.1852 60.066 -2.7266 176.5246 178.3412 -0.6256 -0.8902 -179.857 120.9762 -118.7075 -2.3604 -60.0292 60.2871 176.6342 -65.7214 172.47 56.1564 173.1536 51.345 -64.9686 57.5672 -64.2414 179.4449 178.1214 -60.3584 56.2231 -60.0278 61.4924 178.0738 55.9913 177.5115 -65.907 -178.9955 0.813 57.8545 -122.3371 -56.0977 123.7108 -179.7302 0.4465 0.1435 -179.6798 179.5711 -1.0558 -0.2947 179.0784 0.1025 -179.8991 179.9259 -0.0757 0.207 179.9597 -179.1514 0.6013 -0.1925 179.9906 179.8091 -0.0079 0.0373 179.8539 -179.713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 358.24239999999975 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 3.5985 4.0930 -2.7442 6.1019 -155.5566 -182.5330 -164.1269 -14.1501 2.8865 -9.0233 11.8489 -15.1275 3.2786 -14.1501 2.8865 -9.0233 -47.4648 -44.5219 0.7666 -40.5880 -8.0792 -9.4669 -3.1585 -3.9828 -32.7163 2.0736 -14447.6027 -6378.2103 -977.8574 7.3147 139.9840 -190.4723 -236.9579 -34.4756 39.5689 -3294.6576 -2722.4327 -1114.3899 -131.6384 -117.3854 -86.0376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.24239999999975 AuxInfo=1/0/N:17,18,28,26,27,16,20,24,25,14,21,12,13,15,22,8,9,10,11,23,19,5,7,6,3,4,2,1/E:(4,5)(8,9)/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,15.3,20.3,21.3,26.1,27.1/rA:57OO1OO1NNNCCCCCCCCC3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;s1s8;s1s9;s10;s11s12;s8;s5s9;s14;s16;s17;s2s6s7;s18;s20;s7;s3s4s21;s22;s22;s24;s25;s26s27;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s5;s17;s6;s18;s18;s20;s20;s21;s21;s7;s24;s25;s3;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2008297 0.0869168 0.0641086 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= 319 320 321 321 321 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 129961 LenC2= 20160 LenP2D= 59738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 8.88D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 318 318 318 318 318 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1280.44557141600 -1280.30151055403 0.144060861966 -1280.84648970916 -0.544979155124 -1280.67648809534 0.170001613819 -1281.00357633620 -0.327088240860 -1281.07154309493 -0.067966758732 -1281.07243767947 -0.000894584545 -1281.07328738651 -0.000849707038 -1281.07335150316 -0.000064116649 -1281.07335562602 -0.000004122858 -1281.07355155007 -0.000195924054 -1281.07355215444 -0.000000604367 -1281.07355201594 0.000000138504 -1281.07355229883 -0.000000282895 -1281.07355231945 -0.000000020620 -1281.07355232021 -0.000000000762 -1281.07355232042 -0.000000000207 -1281.07355232046 -0.000000000038 -1281.07355232 18 1.276654447076e+03 -8.171226638922e+03 3.022250514445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003054. IVT= 366128 IEndB= 366128 NGot= 2818572288 MDV= 1177048175 LenX= 1177048175 LenY= 1176933490 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41577725e+00 1.61031078e+00 -1.07964522e+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 8 8 8 8 7 7 7 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 -0.028659508 -0.032597653 -0.019507110 -0.007086224 -0.032565401 0.024090624 -0.023704182 -0.023476902 -0.008037904 0.006268068 0.036234277 0.022192792 0.003186428 0.000712475 0.006500414 -0.014836562 -0.001051400 0.001006061 -0.007270999 0.007623857 -0.006692504 0.006747381 0.013782268 -0.002468483 -0.012594710 0.003041998 0.001636536 0.011776947 -0.002595978 -0.010069574 -0.005655652 0.006061944 0.018215776 0.019295466 -0.006365950 0.000979159 -0.000110870 0.003620189 0.019098020 0.014552168 0.006272669 0.002589980 0.011164649 -0.007939828 -0.004551754 -0.008288142 -0.014628860 -0.008564101 -0.000278092 0.005719440 0.000649824 -0.000851269 -0.000234524 -0.000033663 0.006158647 0.024898075 -0.018000344 -0.000108586 0.005443736 0.005984519 0.001812787 0.003329027 0.000348721 0.023776685 -0.005097341 0.006766308 0.024576224 -0.013215513 -0.017983905 -0.001216150 0.011737309 -0.009068092 -0.010401944 -0.020532045 0.014662100 -0.003971897 0.005233344 -0.004478242 -0.003480035 -0.000430193 -0.000092456 -0.017796278 -0.003243735 0.000369503 -0.003138547 -0.001314307 -0.004830001 0.004341862 0.005714121 0.003032711 -0.002325594 -0.004285005 -0.003857011 -0.005719167 0.000049303 -0.004058970 0.003110398 -0.004027383 -0.003643848 0.006467694 0.004148924 -0.000793768 0.000899512 0.005312762 0.004736837 -0.003398339 -0.001201298 0.004726652 0.005654135 -0.004613534 -0.006172235 0.002918499 -0.001792729 0.007438227 -0.002491433 -0.004336770 0.000435992 0.005751033 0.008788753 -0.011653277 -0.004127202 0.002758075 -0.008761079 0.007446446 0.003870048 0.014322690 0.004009329 -0.000500593 0.009495432 -0.000899765 0.009716218 -0.006764353 0.005771866 0.006528204 0.000196602 -0.001575339 -0.002602861 -0.007062137 -0.000742617 0.005895320 -0.000680666 0.001367451 0.001157121 0.005696104 -0.004074763 -0.004878690 -0.006555862 -0.000335796 -0.009179715 -0.001895413 0.000329981 0.003736287 -0.003088334 0.003903618 0.005374796 -0.003768070 0.012181395 0.001487961 0.000263746 -0.006884128 0.006012790 0.007995148 -0.003465100 0.004131600 -0.003654192 -0.001168670 -0.004897334 0.003614479 -0.006811110 -0.000787351 -0.000257611 0.036234277 0.009851387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1281.10253107658 -1281.10255049489 -0.000019418314 -1281.10255022600 0.000000268893 -1281.10255059924 -0.000000373241 -1281.10255061871 -0.000000019473 -1281.10255062753 -0.000000008815 -1281.10255062814 -0.000000000609 -1281.10255062819 -0.000000000055 -1281.10255063 8 1.274776708247e+03 -8.126411370235e+03 3.000965329805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003054. IVT= 366128 IEndB= 366128 NGot= 2818572288 MDV= 1177048175 LenX= 1177048175 LenY= 1176933490 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.840237 -18.795195 -18.753806 -18.721207 -14.035900 -14.031503 -14.020261 -10.064760 -10.019773 -9.947963 -9.945145 -9.938923 -9.938665 -9.925101 -9.918830 -9.915799 -9.914552 -9.913472 -9.912932 -9.911631 -9.910801 -9.901897 -9.901215 -9.898988 -9.897157 -9.896154 -9.892873 -9.887852 -1.041303 -0.963498 -0.956272 -0.938395 -0.895287 -0.856433 -0.770639 -0.761576 -0.753427 -0.739338 -0.717320 -0.695829 -0.686152 -0.667653 -0.666190 -0.658599 -0.626215 -0.600820 -0.578648 -0.565638 -0.549409 -0.542479 -0.535049 -0.524087 -0.513544 -0.508998 -0.506263 -0.495506 -0.485057 -0.471419 -0.468550 -0.455035 -0.451068 -0.440287 -0.431850 -0.427615 -0.424591 -0.419109 -0.411400 -0.401451 -0.386564 -0.386388 -0.384216 -0.380051 -0.375442 -0.369894 -0.367801 -0.366012 -0.356886 -0.353362 -0.343402 -0.342314 -0.339016 -0.334922 -0.323067 -0.321368 -0.319688 -0.313340 -0.312847 -0.310679 -0.306410 -0.301119 -0.297849 -0.294492 -0.290730 -0.267309 -0.266938 -0.262201 -0.260675 -0.228131 -0.218176 -0.214127 -0.202383 -0.201512 -0.189402 -0.181539 -0.078324 -0.032234 -0.029528 -0.027762 0.003726 0.023337 0.041353 0.050049 0.057346 0.065831 0.068936 0.074832 0.084243 0.088867 0.092632 0.096770 0.104252 0.107170 0.109765 0.110479 0.114247 0.117240 0.119709 0.121483 0.129227 0.136014 0.138793 0.139793 0.143749 0.146488 0.150711 0.151221 0.155589 0.156018 0.160115 0.167817 0.170578 0.173954 0.178151 0.179663 0.183417 0.186935 0.193645 0.200236 0.203679 0.206050 0.207483 0.212724 0.223060 0.223833 0.230568 0.238455 0.246844 0.248933 0.253361 0.254741 0.262135 0.269870 0.272171 0.274470 0.277043 0.280543 0.287734 0.295864 0.297320 0.298968 0.299985 0.306840 0.309647 0.313984 0.315984 0.325781 0.333205 0.337430 0.338504 0.345249 0.346312 0.352510 0.355187 0.358928 0.362502 0.365151 0.370670 0.378878 0.381491 0.390843 0.394612 0.395853 0.401556 0.401800 0.403501 0.409028 0.411145 0.414531 0.420085 0.427884 0.431589 0.433463 0.439293 0.443151 0.446626 0.459041 0.459465 0.468850 0.475950 0.478202 0.479757 0.485644 0.488513 0.492064 0.492764 0.509066 0.518623 0.533929 0.536789 0.541255 0.548290 0.562093 0.571908 0.580941 0.590666 0.592160 0.599069 0.612630 0.617906 0.625151 0.631538 0.640425 0.647141 0.656607 0.667155 0.671215 0.690635 0.700492 0.712334 0.719182 0.735161 0.760972 0.775336 0.785063 0.798721 0.811572 0.818950 0.833476 0.846289 0.849280 0.850984 0.859328 0.869430 0.881765 0.896377 0.904382 0.909567 0.916269 0.920509 0.925817 0.937722 0.952782 0.962045 0.969112 0.975321 1.001038 1.014201 1.017462 1.031275 1.033583 1.035057 1.052512 1.058740 1.067122 1.072720 1.084119 1.089332 1.103760 1.105323 1.112898 1.121307 1.131511 1.142426 1.158311 1.167534 1.189746 1.204641 1.210115 1.225088 1.249616 1.261062 1.273893 1.286698 1.314149 1.316263 1.338929 1.364787 1.385653 1.388464 1.409101 1.435749 1.445335 1.462289 1.504970 1.539824 1.550238 1.581552 1.688360 1.718781 1.771930 22.290928 22.350091 22.399583 22.412734 22.469186 22.533882 22.554768 22.560291 22.566400 22.585662 22.622644 22.629404 22.639923 22.641692 22.655551 22.676787 22.683606 22.690645 22.694564 22.732498 22.779072 31.455827 31.509756 31.523025 41.427660 41.501067 41.551744 41.564074 29.116557 29.116954 29.117878 29.117493 22.046789 22.045025 22.049590 15.958029 15.960070 15.957497 15.958300 15.955494 15.958248 15.957324 15.958301 15.957756 15.955716 15.956918 15.957603 15.956823 15.956943 15.955070 15.956327 15.957452 15.957359 15.955981 15.956292 15.954665 2.514008 2.854496 2.276344 2.234335 2.191310 2.071484 1.643441 1.427822 1.564080 1.620478 1.655468 1.487749 1.554216 1.603535 1.535936 1.738858 1.596042 1.627574 1.707417 1.624974 1.474269 1.473331 1.440430 1.570492 1.446855 1.149449 1.410004 1.499242 1.417341 1.569755 1.169800 1.112880 1.322916 2.214094 1.215014 1.248706 1.335607 1.220187 1.288977 1.119645 1.451513 1.396765 1.455519 1.305159 1.373905 1.675537 1.249776 1.279819 1.514609 1.369900 2.206550 1.528955 1.246823 1.405323 1.222489 1.199624 1.191210 1.249780 1.288956 1.437213 2.257027 1.311765 1.416129 1.377124 1.445465 1.469541 1.839180 1.501875 2.368667 1.262821 1.254192 1.908419 2.296684 2.404863 1.744820 1.543343 2.247137 1.404413 1.429394 1.604003 1.565426 2.158890 1.280078 1.467895 1.500456 1.406794 1.289105 1.194226 1.526400 1.135951 1.569088 1.168087 1.298541 1.351503 1.774433 1.312892 1.708085 1.510533 1.497803 1.531098 1.409926 1.376354 1.400199 1.247498 1.397628 1.522425 1.347994 1.345772 1.425884 1.268162 1.596492 1.420937 1.479182 1.523221 1.599634 1.447770 1.526637 1.457806 1.550181 1.667296 1.529541 1.437146 1.826994 1.582292 1.741009 1.660749 1.075116 1.395843 1.364613 1.663649 1.387877 1.451180 1.494151 1.352341 1.407754 1.384729 1.541922 1.325054 1.580236 1.530861 1.389419 1.351554 1.622528 1.396732 1.459113 1.797630 1.705995 1.497953 1.698831 1.838620 1.375472 2.006940 1.894034 2.047216 1.739144 1.638065 1.726159 1.897540 1.789012 1.542506 1.911191 2.047256 1.811468 1.785720 1.621258 1.897615 2.183642 1.883302 1.911005 1.939301 2.146320 2.195300 1.849860 2.093692 2.234882 2.326436 2.288927 2.376130 2.299607 2.158552 2.563548 1.729639 2.092602 1.962263 2.189514 2.110557 2.086235 2.363487 2.618353 2.444173 1.974264 1.833162 1.971136 2.143946 1.905007 1.969095 2.450210 2.244083 2.160663 2.265584 2.423393 2.224920 2.691142 2.122271 2.095119 2.394281 2.124927 2.358805 2.130357 2.393166 2.438971 2.634813 2.717217 2.400877 2.343983 2.772933 2.608653 2.696345 2.588802 2.674461 2.778856 2.593359 2.846834 2.622548 2.814799 2.824064 2.814049 2.931001 2.843208 2.939468 2.895031 2.818310 2.974933 2.925724 3.052981 2.899143 3.015596 3.013516 2.784862 2.938050 3.001221 2.994849 2.939058 2.808097 2.948541 2.873764 2.851652 2.780159 2.734293 2.863606 2.638355 2.650864 2.767035 2.764998 2.707174 2.723485 2.701247 2.663821 2.631429 2.757632 2.771292 2.805309 2.928987 3.057101 2.747223 2.873991 2.873373 2.821950 2.913957 3.375017 3.254782 2.949181 3.390117 3.122704 3.052820 3.422640 3.138470 4.645122 3.619255 5.123447 5.008657 5.182327 57.409784 57.405264 57.399239 57.404229 57.413801 57.412925 57.408439 57.415565 57.406162 57.416127 57.405681 57.391304 57.391738 57.391577 57.374015 57.379252 57.396001 57.370747 57.392626 57.396327 57.381059 80.089802 80.061874 80.061993 105.853986 105.842195 105.844210 105.846171 1.274776708247D+03 PT18089.600S 2017-04-14T06:13:58.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13239 0.85931 0.94658 0.92137 1.06756 1.20702 1.14442 0.26452 0.38138 0.31152 1.13245 0.85925 0.97225 0.83287 1.30355 1.04831 1.05981 0.42672 0.27447 0.32459 1.13227 0.85946 0.94823 0.87199 1.04654 1.22626 1.20948 0.24045 0.44869 0.43291 1.13249 0.85920 0.97643 0.83874 1.26556 1.05336 1.07756 0.43063 0.24743 0.32705 1.15942 0.83075 0.85001 0.78809 0.87650 1.12350 1.02439 0.05794 0.25107 0.21602 1.15906 0.83123 0.81925 0.70141 0.91939 1.06712 1.14002 0.12558 0.31200 0.37739 1.15906 0.83120 0.81735 0.73815 0.97096 1.05932 1.11555 0.15474 0.28148 0.36502 1.17429 0.81401 0.72725 0.57571 0.87529 0.86353 0.90256 0.05703 -0.02185 0.11972 1.17428 0.81397 0.72770 0.55219 0.87622 0.89324 0.87756 0.03194 0.08720 0.09333 1.17441 0.81391 0.74413 0.57133 0.74874 0.89179 0.92687 0.03415 0.10094 0.12810 1.17440 0.81391 0.74441 0.56441 0.96082 0.79683 0.81161 0.21281 0.03588 0.05425 1.17424 0.81419 0.72812 0.59877 0.90755 0.93352 0.85117 0.16724 0.24441 0.07171 1.17425 0.81416 0.72812 0.59651 0.85885 0.92884 0.90051 0.08755 0.24956 0.14999 1.17421 0.81411 0.72512 0.66915 0.89238 0.87812 0.93085 0.14510 0.11018 0.23555 1.17430 0.81402 0.73477 0.65540 0.86545 0.93524 0.85430 0.10590 0.25818 0.12369 1.17444 0.81401 0.75665 0.45976 0.78232 0.91134 0.89958 0.23694 0.02100 0.12268 1.17443 0.81407 0.75501 0.47384 0.78835 0.91124 0.90076 0.22897 0.01929 0.15832 1.17424 0.81419 0.72541 0.64674 0.90714 0.88076 0.90278 0.17010 0.10503 0.15494 1.17443 0.81441 0.79406 0.08532 0.85796 0.84293 0.82043 0.09730 0.08973 0.11692 1.17426 0.81425 0.72490 0.61071 0.84816 0.90631 0.91925 0.06542 0.14913 0.16403 1.17420 0.81414 0.72845 0.62946 0.88339 0.91672 0.90569 0.08774 0.16066 0.17897 1.17436 0.81407 0.76987 0.25481 0.81870 0.90585 0.87099 -0.08897 -0.04724 0.04803 1.17461 0.81396 0.81073 0.20075 0.81805 0.82733 0.81131 0.09662 0.11818 0.15860 1.17428 0.81412 0.74647 0.52015 0.92603 0.88079 0.85055 0.11923 0.20496 0.21910 1.17429 0.81408 0.75167 0.53138 0.94290 0.87372 0.83939 0.04090 0.16656 0.20579 1.17438 0.81414 0.75693 0.49689 0.92282 0.87167 0.82922 0.02481 0.12771 0.18686 1.17439 0.81408 0.75611 0.52190 0.92782 0.87171 0.82172 -0.00610 0.17058 0.18798 1.17436 0.81417 0.75350 0.50851 0.94058 0.86379 0.82859 0.15600 0.07623 0.14294 0.52118 0.23180 0.52170 0.26533 0.52353 0.22447 0.51795 0.18425 0.51772 0.23988 0.52012 0.26108 0.51928 0.26839 0.51862 0.23491 0.51609 0.26752 0.51978 0.25970 0.51520 0.21311 0.52416 0.27673 0.52284 0.24375 0.51280 0.22666 0.52167 0.23402 0.50219 0.22907 0.51537 0.26233 0.51784 0.27745 0.51629 0.25366 0.51581 0.26410 0.51146 0.25192 0.51267 0.23342 0.50403 0.21885 0.52068 0.25838 0.51044 0.17945 0.47512 0.13702 0.52079 0.25093 0.52068 0.24815 0.52083 0.24973 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O N N N 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 -0.236085 -0.234269 -0.416277 -0.208438 -0.177680 -0.452468 -0.492831 -0.087557 -0.127619 -0.134383 -0.169331 -0.490905 -0.488333 -0.574791 -0.521254 -0.178711 -0.224283 -0.481310 0.306507 -0.376424 -0.479427 0.479542 0.169875 -0.455688 -0.340696 -0.205437 -0.240199 -0.258665 0.247021 0.212974 0.252003 0.297795 0.242401 0.218800 0.212330 0.246468 0.216387 0.220528 0.271697 0.199114 0.233414 0.260535 0.244313 0.268738 0.222301 0.204709 0.230052 0.220093 0.236624 0.253908 0.277122 0.220938 0.310109 0.387862 0.228282 0.231172 0.229444 0.00000 -14.03150 -14.02026 -10.06476 -10.01977 -9.94796 -9.94515 -9.93892 -9.93866 -9.92510 -9.91883 -9.91580 -9.91455 -9.91347 -9.91293 -9.91163 -9.91080 -9.90190 -9.90121 -9.89899 -9.89716 -9.89615 -9.89287 -9.88785 -1.04130 -0.96350 -0.95627 -0.93840 -0.89529 -0.85643 -0.77064 -0.76158 -0.75343 -0.73934 -0.71732 -0.69583 -0.68615 -0.66765 -0.66619 -0.65860 -0.62621 -0.60082 -0.57865 -0.56564 -0.54941 -0.54248 -0.53505 -0.52409 -0.51354 -0.50900 -0.50626 -0.49551 -0.48506 -0.47142 -0.46855 -0.45503 -0.45107 -0.44029 -0.43185 -0.42762 -0.42459 -0.41911 -0.41140 -0.40145 -0.38656 -0.38639 -0.38422 -0.38005 -0.37544 -0.36989 -0.36780 -0.36601 -0.35689 -0.35336 -0.34340 -0.34231 -0.33902 -0.33492 -0.32307 -0.32137 -0.31969 -0.31334 -0.31285 -0.31068 -0.30641 -0.30112 -0.29785 -0.29449 -0.29073 -0.26731 -0.26694 -0.26220 -0.26068 -0.22813 -0.21818 -0.21413 -0.20238 -0.20151 -0.18940 -0.18154 -0.07832 -0.03223 -0.02953 -0.02776 0.00373 0.02334 0.04135 0.05005 0.05735 0.06583 0.06894 0.07483 0.08424 0.08887 0.09263 0.09677 0.10425 0.10717 0.10977 0.11048 0.11425 0.11724 0.11971 0.12148 0.12923 0.13601 0.13879 0.13979 0.14375 0.14649 0.15071 0.15122 0.15559 0.15602 0.16012 0.16782 0.17058 0.17395 0.17815 0.17966 0.18342 0.18694 0.19365 0.20024 0.20368 0.20605 0.20748 0.21272 0.22306 0.22383 0.23057 0.23845 0.24684 0.24893 0.25336 0.25474 0.26214 0.26987 0.27217 0.27447 0.27704 0.28054 0.28773 0.29586 0.29732 0.29897 0.29999 0.30684 0.30965 0.31398 0.31598 0.32578 0.33320 0.33743 0.33850 0.34525 0.34631 0.35251 0.35519 0.35893 0.36250 0.36515 0.37067 0.37888 0.38149 0.39084 0.39461 0.39585 0.40156 0.40180 0.40350 0.40903 0.41114 0.41453 0.42009 0.42788 0.43159 0.43346 0.43929 0.44315 0.44663 0.45904 0.45947 0.46885 0.47595 0.47820 0.47976 0.48564 0.48851 0.49206 0.49276 0.50907 0.51862 0.53393 0.53679 0.54126 0.54829 0.56209 0.57191 0.58094 0.59067 0.59216 0.59907 0.61263 0.61791 0.62515 0.63154 0.64042 0.64714 0.65661 0.66715 0.67121 0.69063 0.70049 0.71233 0.71918 0.73516 0.76097 0.77534 0.78506 0.79872 0.81157 0.81895 0.83348 0.84629 0.84928 0.85098 0.85933 0.86943 0.88177 0.89638 0.90438 0.90957 0.91627 0.92051 0.92582 0.93772 0.95278 0.96205 0.96911 0.97532 1.00104 1.01420 1.01746 1.03127 1.03358 1.03506 1.05251 1.05874 1.06712 1.07272 1.08412 1.08933 1.10376 1.10532 1.11290 1.12131 1.13151 1.14243 1.15831 1.16753 1.18975 1.20464 1.21011 1.22509 1.24962 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6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13253 0.85919 0.95574 0.93365 1.03652 1.22090 1.11127 0.26239 0.41562 0.31911 1.13251 0.85921 0.97413 0.84643 1.28427 1.02829 1.07418 0.43230 0.25108 0.37420 1.13236 0.85941 0.94750 0.90249 1.00981 1.20637 1.22868 0.24676 0.46826 0.47396 1.13256 0.85913 0.98045 0.85197 1.29166 1.04124 1.03874 0.44458 0.25807 0.31143 1.15929 0.83108 0.83034 0.75915 0.89730 1.18391 0.95988 0.11012 0.36299 0.16230 1.15910 0.83125 0.81515 0.72741 0.90319 0.98893 1.21209 0.12402 0.23955 0.47018 1.15909 0.83119 0.81705 0.74928 0.96463 1.03214 1.13385 0.15443 0.25188 0.40603 1.17437 0.81402 0.72576 0.59274 0.85833 0.85379 0.89360 0.05157 -0.02176 0.11908 1.17434 0.81401 0.72615 0.56851 0.86580 0.87731 0.87342 0.03370 0.06849 0.10552 1.17450 0.81391 0.74162 0.60099 0.74078 0.86286 0.92353 0.05386 0.08328 0.15751 1.17451 0.81391 0.74367 0.59358 0.95074 0.81346 0.76228 0.22118 0.05505 0.05001 1.17431 0.81422 0.72643 0.62209 0.88868 0.93104 0.83673 0.15633 0.22470 0.08026 1.17432 0.81420 0.72720 0.61722 0.83875 0.92808 0.88650 0.08774 0.24185 0.14391 1.17427 0.81415 0.72358 0.69141 0.88419 0.87034 0.91981 0.15154 0.11866 0.22238 1.17436 0.81407 0.73292 0.67052 0.85406 0.92660 0.84403 0.09628 0.22657 0.11469 1.17448 0.81404 0.75611 0.48228 0.76624 0.90476 0.90020 0.24812 0.01952 0.11128 1.17447 0.81410 0.75368 0.49424 0.77358 0.90196 0.90141 0.24151 0.01813 0.14285 1.17428 0.81422 0.72359 0.66290 0.89130 0.87760 0.89897 0.15190 0.11488 0.15887 1.17450 0.81441 0.79466 0.12579 0.84653 0.84648 0.79287 0.10191 0.07174 0.14165 1.17430 0.81427 0.72423 0.62501 0.83560 0.90134 0.91899 0.05620 0.15093 0.17292 1.17423 0.81415 0.72655 0.64620 0.86572 0.91922 0.90806 0.06904 0.17066 0.19090 1.17442 0.81412 0.76822 0.29559 0.80839 0.91755 0.83839 -0.09198 -0.10404 0.10270 1.17475 0.81391 0.81335 0.24626 0.81963 0.80137 0.77988 0.09021 0.10349 0.14986 1.17434 0.81415 0.74622 0.54078 0.91954 0.88058 0.82873 0.13263 0.17683 0.23493 1.17435 0.81411 0.75135 0.54906 0.92460 0.89014 0.81165 0.03750 0.16856 0.22533 1.17442 0.81417 0.75662 0.51075 0.91295 0.88817 0.80098 0.00807 0.12006 0.21169 1.17443 0.81413 0.75612 0.53092 0.91840 0.88897 0.79259 0.00193 0.13238 0.20199 1.17439 0.81421 0.75244 0.52578 0.93280 0.87145 0.80647 0.15182 0.04720 0.18654 0.51677 0.24108 0.51604 0.29558 0.51966 0.23808 0.51512 0.19568 0.51492 0.24940 0.51568 0.27274 0.51431 0.28237 0.51466 0.24550 0.50956 0.27524 0.51431 0.26829 0.51240 0.23091 0.51545 0.28972 0.51539 0.25404 0.50215 0.22580 0.51512 0.25405 0.48462 0.16759 0.51025 0.27035 0.51278 0.28549 0.51249 0.25869 0.51191 0.26853 0.50443 0.24416 0.50523 0.22431 0.49903 0.21470 0.51632 0.27415 0.50553 0.18966 0.46842 0.14226 0.51657 0.26191 0.51606 0.26054 0.51603 0.25841 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O N N N 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 -0.246932 -0.256584 -0.475606 -0.209840 -0.256353 -0.470869 -0.499584 -0.061487 -0.107265 -0.152852 -0.178394 -0.454795 -0.459772 -0.570349 -0.454093 -0.177027 -0.215914 -0.468515 0.289448 -0.373780 -0.484731 0.476649 0.207295 -0.448719 -0.346644 -0.197888 -0.211851 -0.263099 0.242143 0.188379 0.242253 0.289200 0.235678 0.211582 0.203320 0.239843 0.215207 0.217398 0.256688 0.194826 0.230574 0.272058 0.230832 0.347790 0.219397 0.201724 0.228823 0.219562 0.251413 0.270455 0.286270 0.209526 0.304809 0.389319 0.221517 0.223404 0.225561 0.00000 1.93251614e+00 1.89155825e+00 -6.22236024e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9120 4.8079 -1.5816 7.0530 -154.8831 -182.0433 -165.7678 -11.5538 3.6646 -9.9370 12.6816 -14.4786 1.7970 -11.5538 3.6646 -9.9370 -33.6164 -13.8794 11.0884 -21.9101 2.6358 -5.3978 16.7668 -3.0872 -22.4801 3.0099 -14330.7592 -6651.9882 -812.4247 390.5462 209.7535 421.5258 -67.5874 66.2795 213.5193 -3256.3541 -2719.5676 -1147.2801 -34.2583 7.9844 115.4296 0 -1281.1025506 8.153E-9 1.307E-5 9.4284626,-10.7644662,1.3360036,-8.5899695,2.7245296,-7.3879489 C01 [X(C21H29N3O4)] 1.9325161 1.8915582 -0.622236 @ 0.000004087 0.000018377 0.000012965 0.000003358 0.000017198 -0.000011714 0.000011437 0.000003331 -0.000000979 -0.000002236 -0.000008130 -0.000021645 -0.000018674 -0.000042603 0.000009441 -0.000017976 0.000029842 0.000064182 0.000002185 0.000007653 0.000015676 0.000031807 0.000009260 0.000023081 -0.000018531 0.000012494 -0.000021431 -0.000028665 0.000000885 -0.000028232 -0.000000893 -0.000024303 -0.000021343 0.000005381 -0.000018539 0.000015722 0.000022664 0.000022682 0.000000572 -0.000018150 -0.000002222 -0.000020336 0.000053118 -0.000010256 -0.000018070 0.000006600 0.000001329 0.000006318 -0.000010475 -0.000001733 -0.000005460 -0.000020476 0.000013146 0.000018231 -0.000012630 -0.000029438 -0.000021898 0.000007306 -0.000000191 -0.000010371 0.000010837 -0.000009434 0.000002130 0.000007981 -0.000010093 -0.000004259 -0.000008908 0.000003935 0.000038945 -0.000006533 -0.000001080 -0.000005962 0.000003392 0.000005147 0.000016012 -0.000003418 -0.000001120 0.000003910 -0.000002000 -0.000006701 0.000001366 -0.000000875 -0.000008723 0.000004056 -0.000004408 -0.000008468 -0.000001760 0.000003333 -0.000007099 -0.000000782 0.000005776 0.000002135 0.000001303 0.000003915 0.000004900 0.000001252 0.000008224 0.000011564 0.000000138 -0.000001887 0.000012975 -0.000007632 0.000002761 -0.000009236 -0.000000031 -0.000001211 -0.000002117 -0.000014849 -0.000003828 0.000006136 -0.000002967 0.000005380 0.000006383 -0.000004744 -0.000002399 0.000005098 0.000001994 0.000003627 -0.000006922 0.000008490 0.000008405 0.000005681 0.000000713 0.000006251 0.000017114 -0.000003675 0.000001912 0.000006220 -0.000003512 -0.000007690 -0.000007819 -0.000023601 -0.000001061 0.000000252 -0.000000550 -0.000004180 0.000005688 0.000002068 -0.000004263 0.000003543 0.000000945 -0.000004397 -0.000000856 -0.000003968 0.000000234 0.000009806 -0.000005238 -0.000008056 0.000011977 -0.000000652 -0.000001853 -0.000001551 0.000006800 -0.000002062 -0.000006395 0.000001128 0.000002559 -0.000009913 -0.000004211 -0.000007712 -0.000002409 -0.000000188 -0.000000704 -0.000005656 0.000004373 0.000001918 -0.000005128 0.000003097 0.000001701 -0.000006616 0.000005151 358.24239999999975 AuxInfo=1/0/N:17,18,28,26,27,16,20,24,25,14,21,12,13,15,22,8,9,10,11,23,19,5,7,6,3,4,2,1/E:(4,5)(8,9)/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,15.3,20.3,21.3,26.1,27.1/rA:57OO1OO1NNNCCCCCCCCC3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;s1s8;s1s9;s10;s11s12;s8;s5s9;s14;s16;s17;s2s6s7;s18;s20;s7;s3s4s21;s22;s22;s24;s25;s26s27;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s5;s17;s6;s18;s18;s20;s20;s21;s21;s7;s24;s25;s3;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000005271 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C21H29N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.24239999999975 0 1 AuxInfo=1/0/N:17,18,28,26,27,16,20,24,25,14,21,12,13,15,22,8,9,10,11,23,19,5,7,6,3,4,2,1/E:(4,5)(8,9)/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,15.3,20.3,21.3,26.1,27.1/rA:57OO1OO1NNNCCCCCCCCC3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;s1s8;s1s9;s10;s11s12;s8;s5s9;s14;s16;s17;s2s6s7;s18;s20;s7;s3s4s21;s22;s22;s24;s25;s26s27;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s5;s17;s6;s18;s18;s20;s20;s21;s21;s7;s24;s25;s3;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19250.inp" -scrdir="/scratch/" chk=000005271-Freq.chk nprocshared=8 mem=21GB #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 000005271 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 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| 0.000362 0.000084 0.074316 0.022961 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.251459e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2569.5667739998 338 788 338 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C21H29N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.24239999999975 AuxInfo=1/0/N:17,18,28,26,27,16,20,24,25,14,21,12,13,15,22,8,9,10,11,23,19,5,7,6,3,4,2,1/E:(4,5)(8,9)/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,15.3,20.3,21.3,26.1,27.1/rA:57OO1OO1NNNCCCCCCCCC3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;s1s8;s1s9;s10;s11s12;s8;s5s9;s14;s16;s17;s2s6s7;s18;s20;s7;s3s4s21;s22;s22;s24;s25;s26s27;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s5;s17;s6;s18;s18;s20;s20;s21;s21;s7;s24;s25;s3;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2008297 0.0869168 0.0641086 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 129961 LenC2= 20160 LenP2D= 59738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 8.88D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 318 318 318 318 318 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1280.51329700632 -1280.29566399459 0.217633011729 -1280.85837055284 -0.562706558247 -1280.78485179656 0.073518756281 -1281.02683672217 -0.241984925616 -1281.09875688797 -0.071920165794 -1281.10127355101 -0.002516663044 -1281.10235826036 -0.001084709346 -1281.10242375164 -0.000065491287 -1281.10242771195 -0.000003960305 -1281.10258408973 -0.000156377778 -1281.10258438746 -0.000000297737 -1281.10258448247 -0.000000095009 -1281.10258475043 -0.000000267960 -1281.10258479364 -0.000000043208 -1281.10258479529 -0.000000001643 -1281.10258479545 -0.000000000166 -1281.10258479555 -0.000000000097 -1281.10258479556 -0.000000000010 -1281.10258480 19 1.274776502698e+03 -8.126411498705e+03 3.000965637212e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1661003618. IVT= 366692 IEndB= 366692 NGot= 2818572288 MDV= 1177047611 LenX= 1177047611 LenY= 1176932926 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 2818571376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1660653715. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 4.38D+02 1.09D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 1.75D+02 2.41D+00. 171 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 4.69D-01 7.42D-02. 171 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 2.29D-04 1.35D-03. 101 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 3.57D-08 2.24D-05. 9 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 3.47D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 1.29D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 797 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.015 -0.163 274.144 6.303 -10.855 179.814 498.772 14.521 487.553 22.827 -11.897 337.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6678.500S 2017-04-14T06:28:00.000+02:00 -18.84025 -18.79520 -18.75380 -18.72119 -14.03588 -14.03150 -14.02024 -10.06476 -10.01976 -9.94796 -9.94515 -9.93892 -9.93867 -9.92509 -9.91883 -9.91579 -9.91453 -9.91345 -9.91296 -9.91163 -9.91082 -9.90190 -9.90122 -9.89900 -9.89716 -9.89616 -9.89287 -9.88785 -1.04131 -0.96350 -0.95626 -0.93839 -0.89528 -0.85643 -0.77064 -0.76157 -0.75343 -0.73934 -0.71732 -0.69583 -0.68615 -0.66765 -0.66619 -0.65860 -0.62621 -0.60082 -0.57865 -0.56563 -0.54941 -0.54248 -0.53505 -0.52408 -0.51355 -0.50899 -0.50626 -0.49550 -0.48505 -0.47142 -0.46855 -0.45503 -0.45107 -0.44029 -0.43185 -0.42762 -0.42459 -0.41910 -0.41140 -0.40145 -0.38656 -0.38639 -0.38422 -0.38005 -0.37544 -0.36990 -0.36780 -0.36601 -0.35688 -0.35336 -0.34340 -0.34231 -0.33902 -0.33492 -0.32307 -0.32137 -0.31969 -0.31334 -0.31285 -0.31068 -0.30641 -0.30112 -0.29785 -0.29449 -0.29073 -0.26731 -0.26694 -0.26220 -0.26068 -0.22812 -0.21817 -0.21411 -0.20238 -0.20151 -0.18939 -0.18154 -0.07833 -0.03223 -0.02952 -0.02776 0.00372 0.02334 0.04136 0.05002 0.05735 0.06583 0.06895 0.07483 0.08423 0.08887 0.09263 0.09677 0.10426 0.10716 0.10977 0.11048 0.11425 0.11723 0.11971 0.12148 0.12923 0.13602 0.13880 0.13980 0.14375 0.14649 0.15071 0.15123 0.15558 0.15602 0.16013 0.16782 0.17058 0.17398 0.17816 0.17965 0.18342 0.18694 0.19364 0.20023 0.20368 0.20605 0.20747 0.21272 0.22305 0.22383 0.23059 0.23849 0.24685 0.24895 0.25338 0.25475 0.26215 0.26990 0.27218 0.27447 0.27705 0.28056 0.28774 0.29586 0.29733 0.29900 0.30000 0.30687 0.30968 0.31401 0.31601 0.32577 0.33320 0.33741 0.33851 0.34526 0.34630 0.35252 0.35518 0.35895 0.36249 0.36516 0.37066 0.37889 0.38149 0.39088 0.39463 0.39584 0.40158 0.40180 0.40350 0.40898 0.41115 0.41454 0.42007 0.42788 0.43157 0.43345 0.43928 0.44314 0.44662 0.45904 0.45946 0.46884 0.47594 0.47817 0.47975 0.48561 0.48851 0.49205 0.49276 0.50908 0.51864 0.53393 0.53678 0.54124 0.54828 0.56207 0.57192 0.58095 0.59067 0.59214 0.59906 0.61262 0.61791 0.62512 0.63154 0.64042 0.64714 0.65659 0.66714 0.67123 0.69065 0.70049 0.71235 0.71918 0.73516 0.76101 0.77533 0.78505 0.79870 0.81156 0.81890 0.83346 0.84629 0.84927 0.85098 0.85932 0.86944 0.88178 0.89637 0.90438 0.90957 0.91627 0.92052 0.92582 0.93772 0.95279 0.96205 0.96913 0.97532 1.00104 1.01423 1.01746 1.03129 1.03358 1.03507 1.05251 1.05873 1.06712 1.07272 1.08413 1.08932 1.10377 1.10533 1.11290 1.12131 1.13155 1.14244 1.15831 1.16754 1.18975 1.20464 1.21012 1.22509 1.24962 1.26108 1.27390 1.28670 1.31416 1.31626 1.33893 1.36480 1.38565 1.38847 1.40913 1.43577 1.44534 1.46229 1.50495 1.53983 1.55024 1.58156 1.68837 1.71884 1.77191 22.29093 22.35009 22.39959 22.41274 22.46918 22.53388 22.55477 22.56029 22.56640 22.58565 22.62264 22.62940 22.63992 22.64169 22.65555 22.67678 22.68360 22.69063 22.69455 22.73251 22.77907 31.45584 31.50977 31.52304 41.42765 41.50106 41.55175 41.56409 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O N N N 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 -0.246886 -0.256686 -0.475608 -0.209812 -0.256452 -0.470892 -0.499588 -0.062118 -0.107831 -0.152781 -0.178115 -0.455000 -0.459864 -0.570153 -0.453459 -0.176889 -0.215805 -0.468638 0.289620 -0.373724 -0.484707 0.476714 0.207266 -0.448627 -0.346729 -0.197869 -0.211876 -0.263102 0.242368 0.188524 0.242281 0.289174 0.235721 0.211672 0.203351 0.239872 0.215216 0.217362 0.256594 0.194748 0.230498 0.272092 0.230783 0.347702 0.219421 0.201715 0.228811 0.219549 0.251400 0.270437 0.286267 0.209495 0.304757 0.389338 0.221513 0.223397 0.225554 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N N C C C C C C C C C C C C C C C C C C C C C -0.246886 -0.256686 -0.086269 -0.209812 0.015639 -0.123190 -0.213320 0.180250 0.080694 0.089500 0.111059 -0.007607 -0.016641 -0.137575 -0.002118 0.053608 0.014977 -0.047503 0.289620 0.074636 0.037131 0.476714 0.207266 -0.239133 -0.041972 0.023645 0.011521 -0.037548 0.00000 1.71193501e+00 2.13986802e+00 -4.35320119e-01 3.40015110e+02 -1.63150664e-01 2.74143700e+02 6.30347189e+00 -1.08553385e+01 1.79814033e+02 -9.0442 -0.0007 0.0005 0.0005 1.2390 5.0298 8.1867 13.6483 19.9236 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.3049 13.3986 19.8387 24.7528 37.5842 42.1512 44.2374 66.2356 75.4056 81.3694 84.4161 90.0038 107.6784 130.5950 148.3833 157.1507 166.8203 181.0221 206.1501 232.4388 243.5337 245.7230 279.1461 283.2814 313.7977 327.1234 335.6919 339.8789 400.1974 407.3035 423.9806 431.4230 455.8081 477.8370 490.8458 500.2623 522.3552 532.8400 537.7202 561.2982 584.4519 603.7033 613.2769 618.7351 636.4100 677.0769 696.3289 718.4992 736.1403 751.1314 756.7845 763.3684 775.1628 788.3864 803.6620 818.6399 831.2636 836.4740 837.3397 850.6089 869.1873 888.2969 905.4750 908.5846 914.4561 922.2103 948.8917 965.8875 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