Gaussian 09 GINC-KIMIK2022 CBGUSER 000286958 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.2307999999998 0 1 AuxInfo=1/0/N:21,22,14,12,23,10,11,7,8,6,17,15,16,20,13,18,9,19,4,5,3,2,1/E:(1,2)/CRV:11.3,12.3,13.2,15.3,16.3,17.3,18.3,22.1/rA:52ON1CCCCCCC3CCCC3CC3C2C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s3;s6s8;s7;s3;s9s11;s5;s9;s2s5;s13;s17;s1s15s18;s18;s20;s20;s1;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s17;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12710.inp" -scrdir="/scratch/" chk=000286958.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286958 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 16 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 17 17 18 18 20 20 20 21 21 21 22 22 22 23 23 23 19 23 16 4 6 9 12 5 7 24 8 14 16 10 25 26 11 27 28 10 29 30 13 15 31 32 13 33 34 35 36 37 17 38 39 40 19 41 18 42 19 20 21 22 43 44 45 46 47 48 49 50 51 52 1.3853 1.4458 1.1552 1.5608 1.5503 1.5238 1.5485 1.5613 1.5382 1.1223 1.5517 1.5442 1.4755 1.5286 1.1081 1.107 1.5321 1.1083 1.1096 1.5294 1.1065 1.1069 1.4003 1.4073 1.1103 1.1059 1.5039 1.1129 1.1107 1.0928 1.0968 1.0958 1.4107 1.0965 1.0979 1.0948 1.3938 1.087 1.3915 1.0913 1.4192 1.5153 1.5345 1.5341 1.1211 1.0996 1.0934 1.0942 1.0957 1.093 1.0993 1.0937 1.0975 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 4 4 4 6 6 9 3 3 3 5 5 7 4 4 4 8 8 14 3 3 3 10 10 25 4 4 4 11 11 27 5 5 5 10 10 29 3 3 13 6 6 6 8 8 31 7 7 7 13 13 33 3 3 3 35 35 36 9 9 11 5 5 5 38 38 39 9 9 19 13 13 18 17 17 19 1 1 15 18 18 18 21 21 22 20 20 20 44 44 45 20 20 20 47 47 48 1 1 1 50 50 51 1 3 3 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 6 9 12 9 12 12 5 7 24 7 24 24 8 14 16 14 16 16 10 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 13 15 15 8 31 32 31 32 32 13 33 34 33 34 34 35 36 37 36 37 37 11 17 17 38 39 40 39 40 40 19 41 41 18 42 42 19 20 20 15 18 18 21 22 43 22 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 117.9074 109.3761 111.4876 109.1585 113.0615 107.2658 106.3018 114.7828 110.0694 106.2767 112.946 104.9736 107.1527 110.5737 109.6998 113.4754 108.7689 107.3506 106.8002 112.4693 109.7991 109.2591 109.8651 109.7243 105.4849 114.6585 109.8939 108.2896 109.1796 109.0625 105.3378 111.1641 109.4353 110.0309 110.1091 110.2017 105.7576 120.8435 119.8779 119.168 110.2377 109.954 110.2712 110.2358 110.0851 105.9763 115.3001 109.4909 108.8576 108.3282 109.193 105.1921 112.1166 111.269 110.9298 107.8495 107.8368 106.5988 123.1616 119.6621 117.1595 111.6339 111.4623 111.5262 107.1073 107.4045 107.4619 120.1725 119.1148 120.7127 122.2651 118.7525 118.9802 117.0274 120.1503 122.8207 124.1004 114.1975 121.7 110.5124 110.2808 108.6754 111.387 107.9576 107.9233 110.7997 111.3534 111.3129 107.6602 107.3766 108.1657 111.1419 111.4837 110.8667 108.1357 107.2186 107.8194 110.4758 101.7485 110.4295 110.8953 111.9132 110.9443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A104 A105 2 2 16 16 5 5 1 1 -1 -2 182.4952 estimate D2E/DX2|estimate D2E/DX2 177.6826 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 23 23 19 19 19 6 6 6 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 6 6 12 12 4 4 4 6 6 6 9 9 9 3 3 3 7 7 7 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 14 14 14 16 16 16 4 4 4 8 8 8 16 16 16 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 15 15 3 3 13 13 7 7 33 33 34 34 9 9 11 11 9 9 41 41 13 13 42 42 17 17 20 20 17 17 17 19 19 19 18 18 18 22 22 22 43 43 43 18 18 18 21 21 21 43 43 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 19 19 23 23 23 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 15 18 50 51 52 5 7 24 5 7 24 5 7 24 10 25 26 10 25 26 10 25 26 13 15 13 15 13 15 35 36 37 35 36 37 35 36 37 8 14 16 8 14 16 8 14 16 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 38 39 40 38 39 40 38 39 40 8 31 32 8 31 32 8 31 32 13 33 34 13 33 34 13 33 34 6 31 32 6 31 32 6 31 32 11 17 11 17 19 41 19 41 9 17 9 17 9 17 18 42 18 42 1 18 1 18 19 20 19 20 1 15 1 15 21 22 43 21 22 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 -3.1045 177.422 -60.7595 -178.5681 63.5869 49.4953 178.2399 -66.0531 -76.2864 52.4583 168.1652 166.5767 -64.6786 51.0283 -54.0569 -176.7214 68.0416 70.8151 -51.8494 -167.0864 -172.3258 65.0097 -50.2273 -29.2984 154.5551 -153.017 30.8365 89.5568 -86.5897 -56.436 64.4438 -177.0614 61.9739 -177.1463 -58.6514 -176.8089 -55.9291 62.5658 -50.114 -170.0763 70.5694 -177.4086 62.6291 -56.7251 66.1842 -53.7782 -173.1324 -53.8244 -177.23 68.1961 75.9152 -47.4904 -162.0643 -168.9781 67.6163 -46.9576 54.0055 -67.8352 176.3694 174.5249 52.6843 -63.1112 -70.2615 167.8979 52.1024 179.6009 -60.666 59.4453 58.5436 178.2768 -61.612 -57.0262 62.707 -177.1818 60.3426 -61.3956 -177.8987 -177.03 61.2318 -55.2713 -61.4921 176.7698 60.2667 29.4245 -93.0059 152.4973 153.2117 30.7813 -83.7155 -92.1747 145.3949 30.8981 -59.5868 61.9842 178.5442 61.8608 -176.5682 -60.0082 178.1483 -60.2808 56.2792 4.6184 -176.9183 -179.2081 -0.7448 177.0393 -3.0111 0.8281 -179.2222 -4.0108 177.49 119.0391 -59.4601 -126.9055 54.5954 0.3802 -179.083 178.9344 -0.5288 -179.9773 -0.5418 0.0739 179.5094 -0.0798 -179.6296 179.3823 -0.1675 179.6483 0.1608 -0.8149 179.6975 -118.7787 117.6251 -0.4885 61.6985 -61.8977 179.9887 -61.7581 178.4435 57.6564 61.1967 -58.6018 -179.3889 179.5142 59.7158 -61.0713 -56.8396 -177.5602 62.3086 -179.9269 59.3525 -60.7787 61.735 -58.9856 -179.1168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 19306 NPrTT= 96711 LenC2= 17486 LenP2D= 55271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.34D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00228 0.00235 0.00310 0.00315 0.00462 0.00596 0.00637 0.00808 0.00987 0.01087 0.01200 0.01470 0.01544 0.01847 0.01890 0.01990 0.02076 0.02081 0.02086 0.02179 0.02714 0.03002 0.03258 0.03698 0.03987 0.04020 0.04190 0.04468 0.04718 0.04802 0.04855 0.04895 0.05061 0.05115 0.05289 0.05354 0.05468 0.05521 0.05556 0.05593 0.05605 0.05620 0.05624 0.05728 0.05793 0.06052 0.06341 0.06812 0.07355 0.07697 0.07857 0.08161 0.08300 0.08491 0.08541 0.08546 0.08769 0.09005 0.09754 0.09904 0.10269 0.10590 0.11825 0.12135 0.13934 0.15027 0.15447 0.15960 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16022 0.16027 0.16041 0.16078 0.16398 0.17183 0.18341 0.18588 0.19121 0.20000 0.22940 0.23227 0.24011 0.24595 0.24927 0.25124 0.25887 0.26133 0.27147 0.27596 0.27626 0.27816 0.28173 0.28382 0.28723 0.28874 0.29073 0.29189 0.30125 0.30930 0.31370 0.31471 0.31673 0.32272 0.32522 0.32564 0.32634 0.32676 0.32847 0.32889 0.32935 0.32963 0.33030 0.33595 0.33886 0.33919 0.33980 0.34029 0.34061 0.34089 0.34152 0.34197 0.34282 0.34336 0.34404 0.34425 0.34462 0.34479 0.34668 0.35068 0.35448 0.35645 0.39157 0.40425 0.41269 0.43762 0.44343 0.46018 0.47439 0.49912 1.16481 RFO step: Lambda=-1.30783514D-07. 1 2 0.00091152 0.00000045 0.00000048 0.00000039 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 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 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 2.67242 2.76165 2.25636 2.97375 2.94435 2.92269 2.95667 2.99494 2.92760 2.10285 2.96163 2.94980 2.80661 2.91010 2.08947 2.09925 2.92467 2.08912 2.08852 2.90833 2.09723 2.09033 2.68241 2.68271 2.09214 2.09163 2.88401 2.09308 2.09402 2.09361 2.08325 2.08960 2.67907 2.08682 2.08314 2.08941 2.66642 2.06504 2.66359 2.07617 2.69677 2.89190 2.93462 2.93551 2.09689 2.08409 2.09107 2.08929 2.08837 2.09113 2.08427 2.09389 2.07975 2.09420 2.05657 1.90343 1.93090 1.90745 1.99173 1.85650 1.87082 2.00984 1.92114 1.84793 1.99661 1.79867 1.87398 1.91479 1.92009 1.99912 1.89455 1.86430 1.86754 1.98950 1.92424 1.87391 1.93269 1.89335 1.84307 1.98127 1.93324 1.87895 1.91255 1.91001 1.84223 1.95673 1.87614 1.90310 1.91327 1.93914 1.87251 2.10819 2.10655 2.06517 1.91447 1.92724 1.92112 1.91828 1.91400 1.86828 1.99984 1.91530 1.90282 1.88167 1.91412 1.84362 1.93596 1.96029 1.91312 1.89643 1.88580 1.86963 2.14580 2.07253 2.06350 1.92438 1.95950 1.91156 1.88134 1.89155 1.89395 2.12492 2.07973 2.07853 2.16524 2.06308 2.05473 2.02849 2.09629 2.15833 2.14464 2.02856 2.10998 1.96377 1.95736 1.85360 1.94165 1.87119 1.86932 1.93036 1.92224 1.93861 1.89291 1.89089 1.88756 1.93678 1.92244 1.93050 1.88935 1.89065 1.89291 1.94556 1.83620 1.94709 1.91262 1.90963 1.91131 3.21815 3.07316 -0.02860 3.11281 -1.04846 -3.12013 1.09214 0.85520 -3.13975 -1.11956 -1.34916 0.93907 2.95927 2.87805 -1.11690 0.90330 -0.92859 -3.11473 1.16894 1.24037 -0.94576 -2.94528 -2.98385 1.11320 -0.88632 -0.52784 2.70208 -2.68202 0.54790 1.55042 -1.50284 -0.90719 1.21885 -2.98820 1.14540 -3.01175 -0.93560 -3.00050 -0.87446 1.20168 -0.87600 -2.95904 1.22001 -3.12752 1.07263 -1.03151 1.12735 -0.95569 -3.05982 -1.00730 3.11561 1.10959 1.28788 -0.87239 -2.87841 -3.01102 1.11189 -0.89413 0.94773 -1.15608 3.10253 3.04637 0.94256 -1.08202 -1.22857 2.95081 0.92622 2.99726 -1.18790 0.91729 0.90192 2.99995 -1.17806 -1.10421 0.99381 3.09900 1.03197 -1.08473 3.13944 -3.06957 1.09692 -0.96210 -1.05461 3.11188 1.05286 0.60679 -1.51264 2.75910 2.77829 0.65886 -1.35258 -1.49261 2.67114 0.65970 -1.02910 1.09299 -3.14087 1.05304 -3.10805 -1.05873 3.11967 -1.04143 1.00790 0.14173 -3.05680 -3.08615 -0.00149 3.06289 -0.08210 0.00750 -3.13750 -0.16830 3.02995 1.96946 -1.11547 -2.31453 0.88372 -0.00240 -3.12615 3.08497 -0.03878 3.13161 -0.00978 -0.00658 3.13521 0.00036 -3.12894 3.12419 -0.00511 -3.13578 0.00563 -0.00696 3.13445 -2.05863 2.01984 -0.01656 1.09621 -1.10850 3.13828 -1.12618 3.06487 0.97411 1.08696 -1.00517 -3.09593 3.12543 1.03329 -1.05747 -0.97053 -3.06248 1.12835 3.09601 1.00406 -1.08830 1.05641 -1.03555 -3.12790 -0.00014 0.00002 0.00008 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00004 0.00000 0.00002 0.00002 -0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00009 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 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-0.00072 -0.00066 -0.00049 -0.00062 -0.00056 -0.00053 -0.00067 -0.00061 0.00071 0.00073 0.00069 0.00048 0.00051 0.00046 0.00066 0.00069 0.00065 0.00034 0.00020 0.00032 0.00062 0.00048 0.00060 0.00052 0.00039 0.00050 -0.00037 -0.00027 -0.00018 -0.00029 -0.00018 -0.00009 -0.00025 -0.00014 -0.00005 0.00025 0.00035 0.00031 0.00014 0.00023 0.00019 0.00015 0.00024 0.00020 0.00031 0.00032 0.00030 0.00024 0.00025 0.00023 0.00033 0.00034 0.00032 -0.00059 -0.00078 -0.00075 -0.00056 -0.00075 -0.00072 -0.00051 -0.00070 -0.00067 -0.00010 -0.00018 -0.00017 -0.00018 -0.00026 -0.00025 -0.00017 -0.00025 -0.00024 -0.00045 -0.00018 -0.00023 0.00004 0.00008 0.00001 -0.00014 -0.00021 0.00070 0.00042 0.00085 0.00057 0.00079 0.00051 0.00016 0.00008 0.00042 0.00034 -0.00036 0.00004 -0.00028 0.00012 -0.00024 0.00000 -0.00017 0.00007 0.00051 0.00014 0.00026 -0.00012 0.00105 0.00106 0.00102 0.00131 0.00132 0.00128 0.00019 0.00017 0.00020 0.00010 0.00009 0.00012 0.00022 0.00020 0.00024 0.00002 0.00001 0.00003 0.00003 0.00003 0.00004 -0.00002 -0.00002 0.00000 2.67214 2.76174 2.25645 2.97375 2.94430 2.92275 2.95665 2.99499 2.92767 2.10288 2.96160 2.94970 2.80674 2.91013 2.08944 2.09927 2.92467 2.08912 2.08854 2.90830 2.09726 2.09031 2.68236 2.68271 2.09212 2.09163 2.88395 2.09306 2.09404 2.09361 2.08325 2.08958 2.67910 2.08680 2.08315 2.08942 2.66636 2.06509 2.66352 2.07618 2.69682 2.89198 2.93454 2.93541 2.09693 2.08408 2.09107 2.08927 2.08836 2.09113 2.08430 2.09387 2.07973 2.09418 2.05637 1.90352 1.93092 1.90731 1.99164 1.85662 1.87083 2.00997 1.92113 1.84786 1.99672 1.79864 1.87380 1.91492 1.92017 1.99896 1.89444 1.86430 1.86762 1.98943 1.92413 1.87393 1.93286 1.89334 1.84307 1.98144 1.93313 1.87882 1.91262 1.90998 1.84225 1.95685 1.87607 1.90301 1.91316 1.93928 1.87250 2.10824 2.10652 2.06517 1.91435 1.92720 1.92124 1.91835 1.91399 1.86825 1.99990 1.91533 1.90281 1.88177 1.91398 1.84358 1.93596 1.96024 1.91321 1.89636 1.88582 1.86965 2.14582 2.07252 2.06351 1.92447 1.95964 1.91152 1.88129 1.89149 1.89387 2.12495 2.07980 2.07844 2.16523 2.06301 2.05481 2.02852 2.09628 2.15831 2.14461 2.02863 2.10994 1.96380 1.95726 1.85358 1.94169 1.87116 1.86942 1.93043 1.92226 1.93859 1.89287 1.89088 1.88753 1.93679 1.92246 1.93055 1.88934 1.89062 1.89286 1.94548 1.83620 1.94701 1.91271 1.90964 1.91138 3.21788 3.07339 -0.02855 3.11247 -1.04808 -3.11982 1.09242 0.85476 -3.13992 -1.11997 -1.34955 0.93896 2.95890 2.87773 -1.11695 0.90299 -0.92868 -3.11490 1.16881 1.24031 -0.94590 -2.94538 -2.98389 1.11308 -0.88639 -0.52773 2.70197 -2.68198 0.54772 1.55037 -1.50311 -0.90778 1.21813 -2.98886 1.14491 -3.01237 -0.93617 -3.00104 -0.87514 1.20107 -0.87529 -2.95830 1.22070 -3.12704 1.07313 -1.03104 1.12801 -0.95500 -3.05917 -1.00696 3.11581 1.10990 1.28850 -0.87191 -2.87782 -3.01050 1.11228 -0.89363 0.94736 -1.15634 3.10235 3.04608 0.94238 -1.08211 -1.22882 2.95066 0.92617 2.99752 -1.18755 0.91760 0.90206 3.00018 -1.17786 -1.10406 0.99406 3.09920 1.03228 -1.08441 3.13974 -3.06933 1.09716 -0.96187 -1.05428 3.11222 1.05319 0.60620 -1.51343 2.75835 2.77774 0.65811 -1.35330 -1.49312 2.67044 0.65903 -1.02920 1.09281 -3.14104 1.05286 -3.10831 -1.05898 3.11950 -1.04168 1.00765 0.14128 -3.05698 -3.08638 -0.00145 3.06298 -0.08210 0.00736 -3.13771 -0.16760 3.03038 1.97031 -1.11490 -2.31374 0.88423 -0.00224 -3.12607 3.08538 -0.03844 3.13126 -0.00974 -0.00686 3.13533 0.00012 -3.12893 3.12402 -0.00503 -3.13526 0.00577 -0.00670 3.13433 -2.05758 2.02090 -0.01554 1.09752 -1.10718 3.13956 -1.12599 3.06504 0.97432 1.08706 -1.00509 -3.09581 3.12565 1.03350 -1.05723 -0.97051 -3.06247 1.12838 3.09604 1.00409 -1.08826 1.05639 -1.03556 -3.12791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000015 0.005004 0.000911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.031900e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 17 17 18 18 20 20 20 21 21 21 22 22 22 23 23 23 19 23 16 4 6 9 12 5 7 24 8 14 16 10 25 26 11 27 28 10 29 30 13 15 31 32 13 33 34 35 36 37 17 38 39 40 19 41 18 42 19 20 21 22 43 44 45 46 47 48 49 50 51 52 1.4142 1.4614 1.194 1.5736 1.5581 1.5466 1.5646 1.5849 1.5492 1.1128 1.5672 1.561 1.4852 1.54 1.1057 1.1109 1.5477 1.1055 1.1052 1.539 1.1098 1.1062 1.4195 1.4196 1.1071 1.1068 1.5262 1.1076 1.1081 1.1079 1.1024 1.1058 1.4177 1.1043 1.1024 1.1057 1.411 1.0928 1.4095 1.0987 1.4271 1.5303 1.5529 1.5534 1.1096 1.1029 1.1065 1.1056 1.1051 1.1066 1.1029 1.108 1.1006 1.1082 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 4 4 4 6 6 9 3 3 3 5 5 7 4 4 4 8 8 14 3 3 3 10 10 25 4 4 4 11 11 27 5 5 5 10 10 29 3 3 13 6 6 6 8 8 31 7 7 7 13 13 33 3 3 3 35 35 36 9 9 11 5 5 5 38 38 39 9 9 19 13 13 18 17 17 19 1 1 15 18 18 18 21 21 22 20 20 20 44 44 45 20 20 20 47 47 48 1 1 1 50 50 51 1 3 3 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 6 9 12 9 12 12 5 7 24 7 24 24 8 14 16 14 16 16 10 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 13 15 15 8 31 32 31 32 32 13 33 34 33 34 34 35 36 37 36 37 37 11 17 17 38 39 40 39 40 40 19 41 41 18 42 42 19 20 20 15 18 18 21 22 43 22 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 117.8328 109.0584 110.6326 109.2891 114.118 106.3696 107.1904 115.1552 110.0731 105.8785 114.3974 103.0563 107.3713 109.7096 110.0132 114.5413 108.5499 106.8165 107.0021 113.9899 110.2508 107.3669 110.7349 108.481 105.5999 113.5182 110.7667 107.6561 109.5813 109.4357 105.5521 112.1122 107.4948 109.0395 109.6224 111.1046 107.2868 120.7903 120.6966 118.3255 109.6909 110.4227 110.0719 109.9092 109.6642 107.0444 114.5826 109.7386 109.0238 107.8118 109.6711 105.6315 110.9224 112.3163 109.6137 108.6577 108.0484 107.1217 122.9453 118.747 118.2301 110.259 112.2709 109.5245 107.7928 108.3781 108.5152 121.749 119.1599 119.0908 124.0593 118.2059 117.7273 116.2241 120.1087 123.6632 122.879 116.2279 120.8931 112.5159 112.1483 106.2037 111.2483 107.211 107.1044 110.6013 110.1362 111.0741 108.4555 108.3398 108.1493 110.9694 110.1475 110.6093 108.252 108.3261 108.4556 111.4723 105.2062 111.56 109.5852 109.4136 109.5102 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A104 2 16 5 1 -1 184.3864 -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 23 23 19 19 19 6 6 6 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 6 6 12 12 4 4 4 6 6 6 9 9 9 3 3 3 7 7 7 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 14 14 14 16 16 16 4 4 4 8 8 8 16 16 16 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 15 15 3 3 13 13 7 7 33 33 34 34 9 9 11 11 9 9 41 41 13 13 42 42 17 17 20 20 17 17 17 19 19 19 18 18 18 22 22 22 43 43 43 18 18 18 21 21 21 43 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 19 19 23 23 23 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 15 18 50 51 52 5 7 24 5 7 24 5 7 24 10 25 26 10 25 26 10 25 26 13 15 13 15 13 15 35 36 37 35 36 37 35 36 37 8 14 16 8 14 16 8 14 16 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 38 39 40 38 39 40 38 39 40 8 31 32 8 31 32 8 31 32 13 33 34 13 33 34 13 33 34 6 31 32 6 31 32 6 31 32 11 17 11 17 19 41 19 41 9 17 9 17 9 17 18 42 18 42 1 18 1 18 19 20 19 20 1 15 1 15 21 22 43 21 22 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 -1.6385 178.3506 -60.0724 -178.7705 62.575 48.9992 -179.8945 -64.1459 -77.3014 53.8049 169.5536 164.9002 -63.9935 51.7552 -53.2044 -178.4607 66.9752 71.0682 -54.1881 -168.7522 -170.9622 63.7815 -50.7826 -30.2431 154.8179 -153.6686 31.3924 88.8326 -86.1064 -51.9783 69.8348 -171.2111 65.6267 -172.5603 -53.6062 -171.9162 -50.1031 68.851 -50.1911 -169.5403 69.9017 -179.194 61.4569 -59.1011 64.5924 -54.7568 -175.3148 -57.7142 178.5113 63.5746 73.7902 -49.9843 -164.921 -172.5189 63.7066 -51.2301 54.301 -66.2383 177.7617 174.5441 54.0048 -61.9952 -70.3921 169.0687 53.0687 171.7306 -68.0614 52.5567 51.6763 171.8843 -67.4977 -63.2666 56.9414 177.5594 59.1275 -62.1505 179.8767 -175.8734 62.8486 -55.1241 -60.4245 178.2974 60.3247 34.7666 -86.6679 158.0849 159.1845 37.7499 -77.4972 -85.5202 153.0453 37.7981 -58.9629 62.6238 -179.9586 60.335 -178.0784 -60.6607 178.7439 -59.6695 57.7482 8.1203 -175.1418 -176.8232 -0.0853 175.4909 -4.7041 0.4296 -179.7654 -9.6426 173.6035 112.8419 -63.912 -132.6128 50.6333 -0.1375 -179.1152 176.7555 -2.2221 179.4281 -0.5605 -0.377 179.6344 0.0207 -179.2749 179.0029 -0.2927 -179.6668 0.3226 -0.3989 179.5905 -117.9509 115.7284 -0.9489 62.8082 -63.5124 179.8102 -64.5251 175.6043 55.8126 62.2784 -57.5922 -177.3839 179.074 59.2034 -60.5883 -55.607 -175.4672 64.6497 177.3884 57.5283 -62.3549 60.5277 -59.3324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 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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 H 1S 2S 25 H 1S 2S 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 1 -2.9918 -3.2322 -1.9492 4.8164 -130.0895 -131.4374 -145.6733 -2.5859 2.4183 -8.4469 5.6439 4.2960 -9.9399 -2.5859 2.4183 -8.4469 -58.4101 -13.7569 -3.5422 23.6167 -3.9935 14.1441 -5.7676 -10.5149 -4.4064 -1.2994 -6387.6388 -1918.5038 -1415.9495 -15.8676 -51.6895 -49.3686 -32.4284 -59.4135 -27.7870 -1319.8375 -1314.7292 -581.3740 -8.5200 4.6818 7.7852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:21,22,14,12,23,10,11,7,8,6,17,15,16,20,13,18,9,19,4,5,3,2,1/E:(1,2)/CRV:11.3,12.3,13.2,15.3,16.3,17.3,18.3,22.1/rA:52ON1CCCCCCC3CCCC3CC3C2C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s3;s6s8;s7;s3;s9s11;s5;s9;s2s5;s13;s17;s1s15s18;s18;s20;s20;s1;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s17;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4517355 0.1792953 0.1656622 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= 282 282 282 282 282 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 19306 NPrTT= 96711 LenC2= 17395 LenP2D= 54812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.54D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 282 282 282 282 282 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -945.804411504008 -945.943730688145 -0.139319184136 -946.226112471445 -0.282381783300 -945.695026181386 0.531086290058 -946.217974455601 -0.522948274214 -946.285133210241 -0.067158754641 -946.285230264908 -0.000097054666 -946.285291283999 -0.000061019092 -946.285296579974 -0.000005295975 -946.285082090271 0.000214489703 -946.285081967754 0.000000122518 -946.285082815934 -0.000000848180 -946.285083513646 -0.000000697712 -946.285083622013 -0.000000108366 -946.285083625936 -0.000000003923 -946.285083626325 -0.000000000389 -946.285083626386 -0.000000000061 -946.285083626405 -0.000000000020 -946.285083626 18 9.422287228312e+02 -6.363310141869e+03 2.392894141347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17705604e+00 -1.27165548e+00 -7.66892530e-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 8 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 0.007192458 -0.004073538 0.002950612 0.054949048 0.043386915 0.050585436 -0.005466238 -0.007099393 -0.004179865 -0.002632270 -0.003031945 -0.006737088 -0.006958270 -0.000147022 0.003353877 0.004492445 -0.003855471 -0.000738658 -0.008792052 0.003669965 -0.010694473 -0.000793290 -0.003622075 0.007631844 -0.004237799 -0.001742720 0.003007581 0.003112659 -0.005420755 0.006862503 -0.001577348 0.013092867 0.000498656 0.002220803 0.003463672 -0.004052747 0.002284672 0.007306076 -0.002536629 -0.002855143 0.007898149 0.000569223 -0.000192468 -0.001809757 0.000468234 -0.050986801 -0.040870116 -0.045503869 -0.004333650 -0.001496031 -0.001759387 0.001148623 0.007161401 -0.000772729 0.003722751 0.007833500 -0.001597167 0.001194830 0.004180504 -0.000659222 0.004766092 -0.004905502 -0.002735868 0.000623796 -0.002531708 0.007310985 0.012575678 0.004355860 0.002397398 0.004078896 0.001846598 0.004248955 -0.003000460 -0.000171687 -0.001113882 -0.002104695 0.001029579 -0.000953878 0.001612289 -0.001297889 -0.002669892 -0.000944786 -0.000130740 0.002836304 -0.000531394 0.000308912 -0.003691780 0.000403668 0.002147571 -0.000140396 -0.001815582 0.000280760 -0.000967335 -0.001147029 -0.000797182 0.000196924 0.001480178 -0.002166460 -0.002215764 -0.000826826 -0.000135722 0.001044839 -0.009220802 -0.003426593 -0.001866983 0.001648733 0.002419706 -0.003003261 0.004263725 -0.004779660 0.000929540 -0.000215905 -0.000108316 0.005595857 -0.000378875 0.003376572 -0.000119404 -0.003346679 -0.005606202 -0.004048808 0.002031333 -0.003070018 0.001217999 0.000944047 0.004027303 -0.000264998 -0.002096085 -0.007372530 0.000817539 0.000005735 -0.001053429 0.001007469 0.007297543 0.004788457 0.001545379 -0.001570549 0.002208346 -0.007338863 -0.004189008 0.003874561 0.003436711 0.007708382 0.004618176 0.000917552 0.000678906 -0.001670488 -0.000553538 -0.006212059 -0.004833259 0.005075826 -0.000706531 -0.008462559 0.001548109 -0.003304693 -0.007586681 -0.005138868 0.054949048 0.010234641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -946.298293626958 -946.298308701674 -0.000015074716 -946.298308574049 0.000000127624 -946.298308726911 -0.000000152862 -946.298308738587 -0.000000011676 -946.298308741306 -0.000000002718 -946.298308741681 -0.000000000375 -946.298308741662 0.000000000019 -946.298308742 8 9.412009047484e+02 -6.302297737680e+03 2.362985737900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 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= 41616 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.782448 -13.998921 -9.952631 -9.948850 -9.946045 -9.933171 -9.920066 -9.916417 -9.906906 -9.901456 -9.901259 -9.895913 -9.895642 -9.895207 -9.894579 -9.894470 -9.893003 -9.890963 -9.890533 -9.885555 -9.885484 -9.863092 -9.861014 -0.956721 -0.826442 -0.790709 -0.765753 -0.732726 -0.719654 -0.701200 -0.684926 -0.663744 -0.646173 -0.630389 -0.618710 -0.608410 -0.592956 -0.577705 -0.553732 -0.547056 -0.535089 -0.517857 -0.497369 -0.480473 -0.459853 -0.431371 -0.429029 -0.422513 -0.411262 -0.407910 -0.406088 -0.399723 -0.391108 -0.377137 -0.375964 -0.366492 -0.366141 -0.359417 -0.356224 -0.354395 -0.349932 -0.347190 -0.342847 -0.335245 -0.329698 -0.322567 -0.317114 -0.313586 -0.311064 -0.301931 -0.300399 -0.297053 -0.292319 -0.289119 -0.282358 -0.281550 -0.277770 -0.275357 -0.262193 -0.257787 -0.253172 -0.249713 -0.247971 -0.203574 -0.174221 -0.026793 -0.014035 -0.001462 0.003040 0.045779 0.062561 0.070614 0.078707 0.088899 0.096904 0.100101 0.103362 0.110147 0.110906 0.115486 0.120357 0.128549 0.132388 0.133475 0.135683 0.137001 0.140981 0.141372 0.148937 0.155114 0.159043 0.163607 0.164534 0.167227 0.168921 0.171434 0.173728 0.176354 0.180338 0.185035 0.187519 0.194487 0.195455 0.201409 0.202646 0.206207 0.207027 0.212320 0.216015 0.221575 0.225489 0.227010 0.228781 0.233345 0.246209 0.246711 0.249249 0.252820 0.262207 0.264989 0.272601 0.276659 0.284911 0.294790 0.301497 0.307089 0.307575 0.312322 0.316630 0.317570 0.321910 0.332530 0.341350 0.341769 0.348649 0.356411 0.362118 0.369790 0.372580 0.376715 0.384760 0.393406 0.394765 0.400861 0.401861 0.410393 0.417306 0.422146 0.423057 0.427609 0.436362 0.445988 0.454579 0.457888 0.459964 0.465703 0.479473 0.489136 0.493552 0.498320 0.507892 0.512930 0.532598 0.538605 0.548360 0.551553 0.557652 0.562371 0.574449 0.581252 0.602006 0.608951 0.623613 0.627857 0.629869 0.633159 0.659799 0.668692 0.683679 0.697906 0.716272 0.723188 0.736442 0.769960 0.779410 0.810339 0.812859 0.836415 0.846853 0.858555 0.859224 0.863115 0.898722 0.903257 0.914638 0.925276 0.939197 0.959355 0.970466 0.976768 0.993843 0.998240 1.010546 1.019466 1.026354 1.044841 1.054045 1.061026 1.069342 1.080788 1.090585 1.093945 1.104164 1.115863 1.122397 1.134708 1.138726 1.143890 1.154558 1.161711 1.170542 1.175698 1.181808 1.186094 1.200497 1.206704 1.210440 1.228264 1.241958 1.257266 1.262175 1.282539 1.289195 1.316179 1.328024 1.363489 1.406361 1.423109 1.442028 1.455819 1.474029 1.499460 1.540530 1.559185 1.829145 22.358496 22.474038 22.522708 22.569232 22.585121 22.608848 22.620791 22.622975 22.641096 22.650345 22.665571 22.670528 22.673733 22.687900 22.704705 22.714405 22.729404 22.757596 22.778324 22.793385 22.853256 31.530116 41.581833 29.116247 22.047375 15.959237 15.954785 15.958223 15.947272 15.958784 15.957842 15.957059 15.953245 15.955947 15.953961 15.956701 15.956643 15.953598 15.957092 15.958901 15.956479 15.951901 15.955674 15.952941 15.956983 15.956973 2.531504 2.091060 1.440074 1.490363 1.438368 1.365910 1.402421 1.488903 1.588767 1.543341 1.544547 1.407677 1.446637 1.346917 1.459005 1.433436 1.405743 1.426372 1.313219 1.406403 1.477484 1.359638 1.120538 1.123230 1.040646 1.210066 1.123127 1.153909 1.157139 1.209353 1.149610 1.080221 1.257518 1.070872 1.138404 1.078921 1.144447 1.169044 1.067796 1.261379 1.273804 1.175401 1.087790 1.140117 1.200283 1.334199 1.275886 1.279663 1.233972 1.745430 1.524688 1.488809 1.489570 1.259139 1.466983 1.349446 1.443480 1.522348 1.672076 1.558548 1.243252 1.637695 1.450343 1.577782 1.771849 1.788645 1.778156 1.185760 1.131187 1.254972 1.172278 1.459935 1.284054 1.310922 1.193900 1.116444 1.190318 1.202860 1.222763 1.209077 1.089774 1.195528 1.181805 1.228945 1.199996 1.273232 1.288868 1.292094 1.157795 1.188422 1.278084 1.156310 1.290119 1.170696 1.283104 1.215226 1.421333 1.131592 1.347105 1.523413 1.163570 1.236593 1.102264 1.229269 1.141411 1.311936 1.347018 1.470890 1.400301 1.418794 1.402362 1.368091 1.433801 1.295227 1.396529 1.464932 1.558142 1.618354 1.516970 1.611064 1.644695 1.643575 1.767895 1.701051 1.439559 1.594837 1.470197 1.632694 1.561701 1.617924 1.744225 1.300412 1.687906 2.075237 1.965486 1.996622 1.941960 1.809403 1.750980 1.826931 1.908872 1.989516 2.065183 2.131505 2.122730 2.310765 2.300427 2.065146 2.076951 2.163186 2.237620 2.082839 2.150469 2.126238 2.192281 2.255821 1.976894 1.881564 1.945996 1.893049 2.065500 1.793261 1.868907 1.758849 2.042325 1.922836 2.104317 1.864844 2.010330 2.333367 2.130105 2.296800 2.735241 2.370425 2.214994 2.180619 2.128511 1.859903 2.003571 2.074176 2.639579 2.231441 2.318759 2.770433 2.943052 2.785526 3.233271 2.399793 2.594675 2.723083 2.838452 2.863688 2.857839 2.718360 2.944957 2.933243 3.075481 2.995733 3.010662 2.933308 3.075745 2.890867 2.767290 2.606006 2.653830 2.705167 2.727766 2.895564 2.799434 2.936057 2.825680 2.745926 2.629322 2.756386 2.770956 2.695858 2.810680 2.760073 2.641188 2.698129 2.915888 2.789049 2.946832 2.843230 2.868428 2.864221 2.891166 2.582533 3.016174 2.862601 2.819851 3.250698 3.126552 2.997928 3.358940 3.327410 3.233897 3.283992 3.241052 3.080436 3.106725 5.435496 57.411423 57.419566 57.390675 57.414707 57.415749 57.408570 57.399482 57.396653 57.404383 57.397372 57.401124 57.407454 57.392755 57.380740 57.384271 57.393283 57.391015 57.407909 57.403757 57.402336 57.390694 80.058975 105.841114 9.412009047484D+02 PT7948.700S 2018-04-15T23:04:15.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|25 H 1S|2S|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 1.13227 0.85938 0.93980 0.90295 1.16080 1.01010 1.28375 0.36537 0.16821 0.45581 1.16031 0.82966 0.94180 0.73856 0.94617 0.89847 0.91463 0.17875 0.19629 0.19295 1.17431 0.81380 0.71637 0.56768 0.86337 0.86508 0.86704 0.02044 -0.04356 -0.04317 1.17434 0.81392 0.71520 0.65544 0.89026 0.88013 0.83924 0.12376 0.02462 0.02206 1.17432 0.81389 0.72867 0.50566 0.85150 0.87576 0.87879 -0.07018 -0.05477 -0.03068 1.17428 0.81410 0.72017 0.66180 0.91583 0.87961 0.87112 0.20552 0.15958 0.09022 1.17423 0.81410 0.71514 0.67777 0.88654 0.88175 0.90794 0.15774 0.12240 0.21759 1.17429 0.81413 0.72187 0.66776 0.89499 0.85473 0.91233 0.14780 0.09980 0.19898 1.17431 0.81361 0.74570 0.45377 0.89305 0.92062 0.80014 -0.09020 -0.26157 0.15129 1.17424 0.81419 0.71867 0.64861 0.89357 0.90331 0.88096 0.13627 0.15078 0.10380 1.17420 0.81414 0.71835 0.66492 0.87111 0.90082 0.92339 0.12512 0.18708 0.21230 1.17424 0.81414 0.72529 0.71931 0.92643 0.92476 0.86737 0.24453 0.24739 0.15098 1.17429 0.81373 0.74698 0.42677 0.90936 0.90991 0.80022 -0.07921 -0.17482 0.17946 1.17422 0.81421 0.72419 0.73259 0.87095 0.91511 0.93689 0.16194 0.20431 0.24628 1.17420 0.81382 0.73753 0.56961 0.90994 0.93691 0.83154 0.12971 0.22688 0.29819 1.17460 0.81344 0.78283 0.33534 0.86749 0.83185 0.84236 0.17216 0.21781 0.21046 1.17433 0.81384 0.74578 0.60349 0.91823 0.93152 0.78980 0.17729 0.25074 0.25106 1.17433 0.81379 0.75185 0.41064 0.91740 0.89840 0.79476 -0.10390 -0.25913 0.17366 1.17437 0.81365 0.76649 0.35719 0.84871 0.89045 0.82258 0.04442 -0.07246 0.18285 1.17429 0.81406 0.72203 0.60761 0.85979 0.90133 0.86918 0.06282 0.15456 0.03941 1.17422 0.81429 0.72544 0.69136 0.88948 0.93097 0.90172 0.18342 0.22707 0.20520 1.17422 0.81429 0.72536 0.69233 0.91821 0.94024 0.86412 0.22855 0.24409 0.13894 1.17432 0.81426 0.75069 0.67984 0.97953 0.71219 0.96204 0.22117 0.06621 0.18349 0.51149 0.29350 0.51859 0.28473 0.51492 0.28194 0.51611 0.26988 0.51570 0.26061 0.51386 0.27997 0.51368 0.26508 0.51115 0.24055 0.51504 0.28850 0.51072 0.24417 0.51252 0.26390 0.51779 0.26674 0.51620 0.24685 0.51493 0.25729 0.51272 0.25089 0.51446 0.25533 0.51433 0.26230 0.52118 0.24264 0.52051 0.23117 0.51462 0.27865 0.50923 0.23644 0.51699 0.27383 0.51630 0.26590 0.51479 0.25636 0.51718 0.27519 0.50977 0.24027 0.51703 0.25955 0.51503 0.24360 0.51791 0.26251 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 O 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 -0.278426 0.002414 0.198648 -0.138985 0.327050 -0.492229 -0.555208 -0.486673 0.399282 -0.424407 -0.591437 -0.794426 0.293318 -0.780687 -0.628334 -0.248335 -0.656079 0.428202 0.171749 -0.205079 -0.743178 -0.740349 -0.543726 0.195012 0.196675 0.203140 0.214011 0.223694 0.206168 0.221232 0.248301 0.196454 0.245109 0.223585 0.215469 0.236951 0.227776 0.236400 0.230210 0.223369 0.236179 0.248314 0.206735 0.254324 0.209179 0.217795 0.228849 0.207631 0.249962 0.223423 0.241371 0.219581 0.00000 -9.93317 -9.92007 -9.91642 -9.90691 -9.90146 -9.90126 -9.89591 -9.89564 -9.89521 -9.89458 -9.89447 -9.89300 -9.89096 -9.89053 -9.88555 -9.88548 -9.86309 -9.86101 -0.95672 -0.82644 -0.79071 -0.76575 -0.73273 -0.71965 -0.70120 -0.68493 -0.66374 -0.64617 -0.63039 -0.61871 -0.60841 -0.59296 -0.57770 -0.55373 -0.54706 -0.53509 -0.51786 -0.49737 -0.48047 -0.45985 -0.43137 -0.42903 -0.42251 -0.41126 -0.40791 -0.40609 -0.39972 -0.39111 -0.37714 -0.37596 -0.36649 -0.36614 -0.35942 -0.35622 -0.35439 -0.34993 -0.34719 -0.34285 -0.33524 -0.32970 -0.32257 -0.31711 -0.31359 -0.31106 -0.30193 -0.30040 -0.29705 -0.29232 -0.28912 -0.28236 -0.28155 -0.27777 -0.27536 -0.26219 -0.25779 -0.25317 -0.24971 -0.24797 -0.20357 -0.17422 -0.02679 -0.01403 -0.00146 0.00304 0.04578 0.06256 0.07061 0.07871 0.08890 0.09690 0.10010 0.10336 0.11015 0.11091 0.11549 0.12036 0.12855 0.13239 0.13347 0.13568 0.13700 0.14098 0.14137 0.14894 0.15511 0.15904 0.16361 0.16453 0.16723 0.16892 0.17143 0.17373 0.17635 0.18034 0.18504 0.18752 0.19449 0.19546 0.20141 0.20265 0.20621 0.20703 0.21232 0.21602 0.22158 0.22549 0.22701 0.22878 0.23334 0.24621 0.24671 0.24925 0.25282 0.26221 0.26499 0.27260 0.27666 0.28491 0.29479 0.30150 0.30709 0.30758 0.31232 0.31663 0.31757 0.32191 0.33253 0.34135 0.34177 0.34865 0.35641 0.36212 0.36979 0.37258 0.37671 0.38476 0.39341 0.39477 0.40086 0.40186 0.41039 0.41731 0.42215 0.42306 0.42761 0.43636 0.44599 0.45458 0.45789 0.45996 0.46570 0.47947 0.48914 0.49355 0.49832 0.50789 0.51293 0.53260 0.53860 0.54836 0.55155 0.55765 0.56237 0.57445 0.58125 0.60201 0.60895 0.62361 0.62786 0.62987 0.63316 0.65980 0.66869 0.68368 0.69791 0.71627 0.72319 0.73644 0.76996 0.77941 0.81034 0.81286 0.83642 0.84685 0.85855 0.85922 0.86311 0.89872 0.90326 0.91464 0.92528 0.93920 0.95936 0.97047 0.97677 0.99384 0.99824 1.01055 1.01947 1.02635 1.04484 1.05405 1.06103 1.06934 1.08079 1.09059 1.09394 1.10416 1.11586 1.12240 1.13471 1.13873 1.14389 1.15456 1.16171 1.17054 1.17570 1.18181 1.18609 1.20050 1.20670 1.21044 1.22826 1.24196 1.25727 1.26217 1.28254 1.28920 1.31618 1.32802 1.36349 1.40636 1.42311 1.44203 1.45582 1.47403 1.49946 1.54053 1.55918 1.82915 22.35850 22.47404 22.52271 22.56923 22.58512 22.60885 22.62079 22.62298 22.64110 22.65034 22.66557 22.67053 22.67373 22.68790 22.70470 22.71441 22.72940 22.75760 22.77832 22.79339 22.85326 31.53012 41.58183 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78245 -13.99892 -9.95263 -9.94885 -9.94604 -9.93317 -9.92007 -9.91642 -9.90691 -9.90146 -9.90126 -9.89591 -9.89564 -9.89521 -9.89458 -9.89447 -9.89300 -9.89096 -9.89053 -9.88555 -9.88548 -9.86309 -9.86101 -0.95672 -0.82644 -0.79071 -0.76575 -0.73273 -0.71965 -0.70120 -0.68493 -0.66374 -0.64617 -0.63039 -0.61871 -0.60841 -0.59296 -0.57770 -0.55373 -0.54706 -0.53509 -0.51786 -0.49737 -0.48047 -0.45985 -0.43137 -0.42903 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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 H 1S 2S 25 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|25 H 1S|2S|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 1.13232 0.85936 0.94173 0.91130 1.15521 0.99442 1.28207 0.37261 0.17280 0.45680 1.16041 0.82962 0.94845 0.76110 0.92133 0.88035 0.91609 0.19621 0.21256 0.20373 1.17436 0.81382 0.71548 0.58671 0.85350 0.85883 0.85956 0.03171 -0.03203 -0.03913 1.17437 0.81392 0.71579 0.66163 0.88905 0.87607 0.82990 0.11175 0.02570 0.02545 1.17438 0.81390 0.72732 0.52376 0.84268 0.86968 0.86772 -0.05335 -0.05417 -0.01097 1.17429 0.81411 0.72024 0.66352 0.91344 0.87747 0.86745 0.19432 0.15996 0.08922 1.17425 0.81411 0.71554 0.68663 0.88325 0.88028 0.90527 0.15724 0.12314 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0.61557 0.85101 0.90223 0.86210 0.05975 0.15778 0.04614 1.17426 0.81431 0.72482 0.69824 0.87950 0.92533 0.89602 0.17787 0.22417 0.20431 1.17426 0.81432 0.72478 0.69890 0.91039 0.93367 0.85741 0.21997 0.24219 0.13966 1.17434 0.81430 0.74731 0.68648 0.96969 0.71194 0.95407 0.22486 0.07015 0.18817 0.51535 0.29972 0.51834 0.28377 0.51348 0.29241 0.51626 0.26754 0.51676 0.26044 0.51272 0.28690 0.51372 0.26446 0.51191 0.24157 0.51407 0.29104 0.51192 0.24101 0.51318 0.26466 0.51168 0.27930 0.51322 0.25086 0.51100 0.26809 0.50969 0.25872 0.51164 0.25511 0.51016 0.27267 0.51904 0.24693 0.51727 0.24466 0.51929 0.27725 0.50861 0.24556 0.51161 0.28465 0.51157 0.27407 0.51087 0.26398 0.51167 0.28656 0.50877 0.24843 0.51171 0.26816 0.51335 0.24462 0.51226 0.27181 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 O 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 -0.278626 -0.029843 0.177189 -0.123649 0.299071 -0.474022 -0.542499 -0.471458 0.383184 -0.416492 -0.580738 -0.773226 0.301757 -0.758380 -0.626497 -0.231696 -0.642654 0.429519 0.155428 -0.204601 -0.718848 -0.715556 -0.541301 0.184930 0.197884 0.194107 0.216199 0.222794 0.200382 0.221818 0.246518 0.194889 0.247070 0.222164 0.209022 0.235927 0.220909 0.231587 0.233256 0.217170 0.234028 0.238070 0.203454 0.245831 0.203738 0.214362 0.225154 0.201776 0.242800 0.220136 0.242033 0.215931 0.00000 -1.22719624e+00 -1.22943090e+00 -8.84579761e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1192 -3.1249 -2.2484 4.9548 -130.0368 -130.4936 -147.1494 -1.6606 2.8747 -8.9457 5.8564 5.3997 -11.2561 -1.6606 2.8747 -8.9457 -61.5742 -15.5523 -11.8766 25.0417 -0.1571 11.6417 -5.1067 -11.9639 -4.7101 -0.6959 -6623.7252 -1960.0435 -1471.0193 -20.4946 -36.8695 -83.4029 -41.0224 -37.1598 -37.5273 -1362.1879 -1361.6988 -600.5764 -13.6925 15.8842 4.3349 0 -946.2983087 9.096E-9 2.447E-5 4.3541122,4.0145268,-8.368639,-1.2346297,2.1372695,-6.6509262 C01 [X(C21H29N1O1)] -1.2271962 -1.2294309 -0.8845798 @ -0.000077708 0.000106469 -0.000022479 0.000051525 0.000031278 0.000050215 -0.000028017 -0.000030882 0.000007846 0.000031593 -0.000001751 0.000016253 -0.000094538 -0.000015567 -0.000017666 0.000020298 0.000000049 0.000010210 0.000026739 0.000025412 0.000002997 0.000024001 -0.000001478 0.000023990 0.000030143 0.000023336 -0.000003381 -0.000003859 -0.000001209 0.000008970 -0.000005982 -0.000020947 0.000005247 0.000005078 -0.000000531 0.000006159 -0.000019918 0.000006389 0.000001181 0.000041914 -0.000038298 0.000030872 0.000009871 0.000033438 -0.000006509 -0.000013398 -0.000024889 -0.000024053 0.000040256 -0.000009989 0.000030075 -0.000058421 0.000025151 -0.000030858 0.000076815 -0.000118831 0.000019668 0.000057201 -0.000013865 0.000002359 -0.000012287 0.000018799 0.000002914 -0.000031390 0.000007970 -0.000042163 -0.000026993 -0.000044435 0.000009342 -0.000009537 -0.000000484 -0.000009571 -0.000004496 0.000012480 -0.000017069 -0.000005967 -0.000005064 0.000001948 -0.000009500 -0.000013175 0.000012031 -0.000001984 -0.000010323 -0.000001166 0.000000979 -0.000009921 -0.000004219 0.000000270 0.000003457 -0.000005871 0.000003526 -0.000008948 -0.000005445 0.000007109 -0.000000494 0.000008951 -0.000006195 0.000002128 -0.000004676 0.000003447 -0.000001469 0.000001828 0.000001836 0.000004656 0.000002132 -0.000012614 0.000002696 0.000005511 -0.000008121 0.000008668 -0.000005268 -0.000006067 -0.000002939 -0.000002167 -0.000015746 -0.000004039 0.000010123 -0.000001205 -0.000004747 0.000008770 0.000013321 -0.000020908 0.000005803 -0.000014437 0.000004120 -0.000000453 -0.000005392 0.000018362 -0.000011107 0.000001811 0.000024755 -0.000016102 -0.000001864 0.000007223 -0.000012491 0.000000324 0.000009939 0.000001441 0.000008931 -0.000003366 -0.000006243 -0.000003970 -0.000003805 -0.000004185 0.000008063 -0.000008227 0.000001551 0.000008243 0.000010846 -0.000018826 0.000003995 0.000014537 -0.000011194 0.000002318 0.000018425 -0.000005228 282.2307999999998 AuxInfo=1/0/N:21,22,14,12,23,10,11,7,8,6,17,15,16,20,13,18,9,19,4,5,3,2,1/E:(1,2)/CRV:11.3,12.3,13.2,15.3,16.3,17.3,18.3,22.1/rA:52ON1CCCCCCC3CCCC3CC3C2C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s3;s6s8;s7;s3;s9s11;s5;s9;s2s5;s13;s17;s1s15s18;s18;s20;s20;s1;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s17;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000286958 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:21,22,14,12,23,10,11,7,8,6,17,15,16,20,13,18,9,19,4,5,3,2,1/E:(1,2)/CRV:11.3,12.3,13.2,15.3,16.3,17.3,18.3,22.1/rA:52ON1CCCCCCC3CCCC3CC3C2C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s3;s6s8;s7;s3;s9s11;s5;s9;s2s5;s13;s17;s1s15s18;s18;s20;s20;s1;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s17;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13535.inp" -scrdir="/scratch/" chk=000286958-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286958 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 16 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 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 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 (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| 0.000512 0.000090 0.041442 0.014185 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.344290e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2051.8128133688 288 668 288 85 85 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 52 52 52 1.00e+00 60 F C21H29NO 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 0 282.2307999999998 AuxInfo=1/0/N:21,22,14,12,23,10,11,7,8,6,17,15,16,20,13,18,9,19,4,5,3,2,1/E:(1,2)/CRV:11.3,12.3,13.2,15.3,16.3,17.3,18.3,22.1/rA:52ON1CCCCCCC3CCCC3CC3C2C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s3;s6s8;s7;s3;s9s11;s5;s9;s2s5;s13;s17;s1s15s18;s18;s20;s20;s1;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s17;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4517354 0.1792953 0.1656622 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= 19306 NPrTT= 96711 LenC2= 17395 LenP2D= 54812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.54D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 282 282 282 282 282 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -945.844462905014 -945.971158599735 -0.126695694721 -946.214845398765 -0.243686799030 -945.371928707416 0.842916691349 -946.180869399064 -0.808940691648 -946.297562077503 -0.116692678439 -946.297996641480 -0.000434563976 -946.298120850330 -0.000124208850 -946.298138084630 -0.000017234300 -946.298338678989 -0.000200594359 -946.298339398051 -0.000000719062 -946.298339231508 0.000000166543 -946.298340190961 -0.000000959453 -946.298340344478 -0.000000153517 -946.298340352267 -0.000000007789 -946.298340352651 -0.000000000385 -946.298340352670 -0.000000000019 -946.298340352729 -0.000000000059 -946.298340353 18 9.412007963354e+02 -6.302297820443e+03 2.362985870386e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306602. IVT= 271426 IEndB= 271426 NGot= 939524096 MDV= 73286135 LenX= 73286135 LenY= 73202750 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= 41616 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878050249. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 3.70D+02 8.71D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.64D+02 2.48D+00. 156 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 7.17D-01 6.28D-02. 156 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 2.41D-04 9.57D-04. 73 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 3.92D-08 2.84D-05. 4 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 3.15D-12 2.20D-07. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 2.13D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 8.17D-14 Solved reduced A of dimension 703 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.527 -0.884 222.078 -15.328 -2.266 184.083 446.114 -8.057 416.514 -55.728 -1.864 314.673 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7601.400S 2018-04-15T23:36:15.000+02:00 -18.78245 -13.99893 -9.95264 -9.94884 -9.94604 -9.93318 -9.92007 -9.91642 -9.90691 -9.90144 -9.90126 -9.89591 -9.89564 -9.89521 -9.89458 -9.89447 -9.89300 -9.89096 -9.89052 -9.88556 -9.88548 -9.86309 -9.86101 -0.95672 -0.82645 -0.79071 -0.76575 -0.73273 -0.71965 -0.70120 -0.68493 -0.66374 -0.64617 -0.63039 -0.61871 -0.60841 -0.59295 -0.57771 -0.55373 -0.54706 -0.53509 -0.51785 -0.49737 -0.48047 -0.45985 -0.43136 -0.42904 -0.42252 -0.41127 -0.40791 -0.40609 -0.39972 -0.39111 -0.37714 -0.37597 -0.36649 -0.36614 -0.35942 -0.35623 -0.35440 -0.34993 -0.34719 -0.34285 -0.33524 -0.32970 -0.32256 -0.31711 -0.31359 -0.31106 -0.30193 -0.30040 -0.29705 -0.29232 -0.28912 -0.28236 -0.28155 -0.27777 -0.27536 -0.26219 -0.25779 -0.25317 -0.24971 -0.24797 -0.20357 -0.17422 -0.02679 -0.01403 -0.00146 0.00304 0.04578 0.06256 0.07061 0.07870 0.08890 0.09691 0.10010 0.10336 0.11015 0.11091 0.11549 0.12036 0.12855 0.13239 0.13348 0.13568 0.13700 0.14098 0.14137 0.14893 0.15511 0.15905 0.16361 0.16453 0.16723 0.16893 0.17144 0.17373 0.17636 0.18034 0.18504 0.18751 0.19449 0.19547 0.20142 0.20265 0.20622 0.20703 0.21232 0.21603 0.22158 0.22549 0.22702 0.22879 0.23334 0.24621 0.24672 0.24926 0.25282 0.26221 0.26499 0.27260 0.27667 0.28492 0.29479 0.30150 0.30710 0.30758 0.31233 0.31664 0.31759 0.32192 0.33253 0.34136 0.34178 0.34865 0.35643 0.36212 0.36980 0.37257 0.37672 0.38477 0.39341 0.39477 0.40087 0.40188 0.41040 0.41731 0.42215 0.42307 0.42762 0.43637 0.44600 0.45458 0.45789 0.45998 0.46571 0.47947 0.48915 0.49356 0.49832 0.50789 0.51292 0.53260 0.53862 0.54837 0.55155 0.55766 0.56236 0.57444 0.58125 0.60199 0.60892 0.62361 0.62786 0.62987 0.63318 0.65980 0.66869 0.68367 0.69792 0.71624 0.72318 0.73643 0.76997 0.77941 0.81032 0.81287 0.83642 0.84690 0.85855 0.85923 0.86311 0.89871 0.90325 0.91463 0.92528 0.93917 0.95935 0.97046 0.97677 0.99384 0.99823 1.01056 1.01946 1.02636 1.04484 1.05406 1.06103 1.06934 1.08079 1.09059 1.09395 1.10417 1.11587 1.12240 1.13471 1.13873 1.14390 1.15456 1.16171 1.17054 1.17570 1.18181 1.18610 1.20050 1.20670 1.21044 1.22828 1.24197 1.25729 1.26218 1.28254 1.28919 1.31618 1.32803 1.36350 1.40636 1.42311 1.44201 1.45581 1.47403 1.49946 1.54055 1.55918 1.82914 22.35850 22.47403 22.52272 22.56923 22.58512 22.60885 22.62079 22.62297 22.64110 22.65035 22.66557 22.67053 22.67373 22.68790 22.70471 22.71440 22.72940 22.75759 22.77833 22.79339 22.85326 31.53011 41.58184 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 O 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 -0.278674 -0.029764 0.176971 -0.123255 0.298731 -0.474170 -0.542919 -0.471234 0.383516 -0.416430 -0.580670 -0.773294 0.301829 -0.758372 -0.626521 -0.231746 -0.642584 0.429274 0.155427 -0.204611 -0.718813 -0.715479 -0.541188 0.184927 0.197906 0.194139 0.216268 0.222857 0.200350 0.221801 0.246514 0.194880 0.247096 0.222197 0.209039 0.235951 0.220916 0.231590 0.233242 0.217174 0.234012 0.238054 0.203451 0.245814 0.203731 0.214359 0.225147 0.201758 0.242780 0.220120 0.241991 0.215914 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 O N C C C C C C C C C C C C C C C C C C C C C -0.278674 -0.029764 0.176971 0.061672 0.298731 -0.082126 -0.103794 -0.049082 0.383516 0.024964 -0.111377 -0.107388 0.301829 -0.076366 -0.392509 -0.231746 -0.404530 0.429274 0.155427 -0.001159 -0.054908 -0.045795 0.136836 0.00000 -1.23793420e+00 1.17839180e+00 9.37831926e-01 2.74527030e+02 -8.84252323e-01 2.22077748e+02 -1.53277744e+01 -2.26558904e+00 1.84083045e+02 -12.9159 0.0007 0.0009 0.0010 2.6767 11.6895 32.2729 37.8421 59.0103 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2176 37.7883 58.9678 72.2957 90.1921 136.8942 140.7369 143.6725 162.5276 169.6732 183.3246 190.5234 202.6017 219.2992 223.3675 238.2095 240.1874 245.5344 260.2121 279.2035 287.7463 303.8232 323.4004 328.7255 340.0857 360.1320 377.2316 394.5397 410.1637 416.9386 453.7759 472.7068 480.0307 486.8821 499.2520 534.1966 551.1449 595.1290 609.7725 626.6055 648.7899 683.7585 703.6027 722.5419 743.3061 763.4453 809.7722 816.1482 852.5315 856.1477 869.8283 884.2525 896.0703 911.0128 923.6597 925.2355 934.5971 954.7784 957.7083 975.0851 979.9870 1005.2392 1026.0308 1032.7113 1045.6707 1067.9255 1077.2117 1092.7068 1095.1361 1105.8273 1112.8564 1115.6486 1142.6475 1146.9266 1157.4536 1166.7713 1177.9597 1188.7520 1196.1323 1206.4303 1214.3654 1224.7849 1251.8423 1262.7233 1272.9932 1276.9582 1306.4763 1308.6866 1320.9181 1321.2623 1332.2826 1338.8936 1341.7845 1351.9887 1356.3225 1370.1250 1383.5024 1386.3773 1386.8999 1389.2475 1405.5642 1439.6147 1456.1250 1462.6694 1462.9034 1466.1682 1466.8571 1467.3589 1472.6888 1473.5168 1474.0250 1475.7968 1480.0627 1481.3098 1485.6141 1497.2143 1503.0678 1508.2886 1577.6466 1615.0367 2173.3557 2947.2312 2952.0461 2962.9865 2967.3074 2967.9572 2969.3810 2973.0882 2977.1080 2981.2214 2985.2094 2987.4173 3006.1948 3015.7191 3031.7749 3037.4040 3038.8640 3048.0303 3050.8553 3059.9899 3065.9349 3071.1716 3081.9831 3087.8619 3095.3129 3098.2015 3099.4117 3101.2117 3115.3866 3162.4404 4.7234 3.7311 4.0647 3.0041 3.2074 3.2567 6.4340 4.1136 3.5285 3.2080 2.7863 2.4773 1.1866 1.1020 1.1905 1.4723 1.3123 1.9665 2.2971 2.6011 2.2214 2.2290 2.8903 3.1110 2.8105 2.7525 2.7832 3.1194 3.4789 2.7562 3.4512 2.6898 3.6649 3.5731 3.9198 3.0814 3.5436 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