Gaussian 09 GINC-KIMIK2075 CBGUSER 000149353 EM64L-G09RevD.01 30-Jul-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 272.2160999999998 0 1 AuxInfo=1/0/N:13,10,21,22,19,20,12,14,9,11,8,7,17,16,18,15,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3/rA:46ONNCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1s5;s2s4;s2s6;s4;s4;s2;s9;s10;s11;s3s12;s14s15;s16;s3s17;s17;s18;s19;s20s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s11;s11;s13;s13;s13;s14;s14;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25414.inp" -scrdir="/scratch/" chk=000149353.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149353 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 16 14 14 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 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 18 19 19 20 20 21 21 22 5 6 7 8 11 15 18 42 5 7 9 10 6 23 8 24 25 26 27 28 12 29 30 13 31 32 14 35 36 15 33 34 37 38 39 16 40 41 16 17 18 19 20 21 43 22 44 22 45 46 1.4356 1.4352 1.4607 1.4578 1.4542 1.3752 1.3719 1.0106 1.5222 1.5514 1.5678 1.5454 1.5093 1.0815 1.4975 1.0805 1.0974 1.0983 1.0968 1.0966 1.542 1.0983 1.0979 1.5127 1.0971 1.0974 1.5346 1.0972 1.0973 1.5032 1.0992 1.094 1.0928 1.093 1.0968 1.5026 1.0984 1.0968 1.3912 1.4366 1.3935 1.4121 1.3997 1.3997 1.0863 1.3969 1.085 1.3921 1.0867 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 15 15 18 5 5 5 7 7 9 1 1 4 4 6 1 1 5 5 8 2 2 2 4 4 25 2 2 2 6 6 27 4 4 4 12 12 29 4 4 4 13 13 31 2 2 2 14 14 35 9 9 9 15 15 33 10 10 10 37 37 38 11 11 11 16 16 40 3 3 12 14 14 15 16 16 18 3 3 17 17 17 21 18 18 22 19 19 22 20 20 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 11 11 18 42 42 7 9 10 9 10 10 4 23 6 23 23 8 24 8 24 24 4 25 26 25 26 26 6 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 35 36 35 36 36 15 33 34 33 34 34 37 38 39 38 39 39 16 40 41 40 41 41 12 16 16 15 17 17 18 19 19 17 20 20 21 43 43 22 44 44 22 45 45 21 46 46 113.0291 115.0057 114.9625 110.9808 124.516 124.4906 110.6194 109.6748 108.2801 112.5301 108.4592 107.1208 115.0613 118.2083 120.1578 115.661 117.2609 113.9956 117.4904 120.4906 119.9329 114.4547 109.2981 111.8191 109.7119 108.4192 111.5563 106.0172 109.6395 111.5761 109.6372 110.7567 107.7615 107.3662 118.6852 109.198 108.2997 109.0016 104.8816 106.0091 111.0221 110.6025 110.3682 109.6833 108.4473 106.5956 107.754 111.2966 112.3335 108.5561 110.7235 106.1435 113.0079 107.8631 111.7411 106.9111 111.7139 105.0873 113.2377 113.4241 108.6331 109.1858 105.8405 105.9863 113.7855 110.3106 108.2761 109.1779 109.4484 105.5077 119.9194 107.3869 132.693 127.475 125.5045 107.0194 107.5304 134.2075 118.262 107.0563 129.9912 122.9524 119.5286 120.8693 119.602 117.6478 121.4163 120.9359 120.7065 119.544 119.7496 120.9026 119.4681 119.6293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 18 18 42 42 15 15 42 42 7 7 7 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 7 7 7 9 9 9 4 4 23 23 1 1 1 5 5 5 24 24 24 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 2 2 2 35 35 35 36 36 36 9 9 33 33 34 34 11 11 40 40 41 41 3 3 12 12 14 14 15 15 16 16 19 19 16 16 18 18 3 3 17 17 17 17 43 43 18 18 44 44 19 19 45 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 18 18 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 25 26 4 25 26 6 27 28 6 27 28 14 35 36 14 35 36 12 16 12 16 17 20 17 20 1 6 23 1 6 23 1 6 23 2 25 26 2 25 26 2 25 26 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 8 24 8 24 2 27 28 2 27 28 2 27 28 15 33 34 15 33 34 15 33 34 37 38 39 37 38 39 37 38 39 16 40 41 16 40 41 16 40 41 3 16 3 16 3 16 15 17 15 17 15 17 14 17 14 17 18 19 18 19 3 20 3 20 21 43 21 43 22 44 22 44 22 45 22 45 21 46 21 46 20 46 20 46 -72.0959 167.8511 50.5181 153.1338 33.0808 -84.2522 56.6431 -66.4337 174.7574 -168.5663 68.3569 -50.452 -110.3134 130.7757 11.9097 115.7973 -3.1135 -121.9795 178.6244 -1.6315 -0.1301 179.614 1.0071 -179.0598 179.7619 -0.3049 52.4403 -13.9936 -164.0889 177.1425 110.7085 -39.3867 -66.2826 -132.7165 77.1883 46.1997 168.3188 -75.3054 -76.8613 45.2578 161.6336 164.8138 -73.0672 43.3087 -74.3896 159.9122 44.9046 49.1985 -76.4997 168.4927 168.3074 42.6092 -72.3985 -56.8755 -178.8784 63.4083 -176.9587 61.0384 -56.6749 61.3389 -60.664 -178.3773 1.5058 -151.7969 151.1388 -2.1639 -86.8161 36.7434 153.9096 -20.7374 102.8221 -140.0117 133.9398 -102.5008 14.6654 -90.036 152.002 36.9819 35.7567 -82.2053 162.7746 148.9177 30.9557 -84.0644 -64.5471 60.6079 178.1775 57.9898 -176.8552 -59.2856 174.036 -60.8089 56.7606 68.3574 -54.7306 -169.7214 -170.9954 65.9166 -49.0742 -54.8544 -177.9424 67.0668 -71.8266 108.5057 46.6905 -132.9772 161.1411 -18.5265 -75.5505 104.0145 48.1542 -132.2808 163.1795 -17.2555 -178.8056 1.5647 0.8925 -178.7371 179.3854 -0.6025 -0.9757 179.0365 0.0023 -179.9367 179.9924 0.0534 179.9742 -0.1352 -0.0127 179.878 -179.9682 0.0369 -0.0443 179.9607 -0.0352 179.9685 -179.9273 0.0765 -0.0057 -179.9781 179.9893 0.0169 0.0449 -179.9827 -179.9589 0.0135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14625 LenP2D= 46981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.67D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00358 0.00540 0.00597 0.00719 0.00828 0.01138 0.01324 0.01536 0.01612 0.01870 0.01893 0.01995 0.02023 0.02026 0.02047 0.02108 0.02110 0.02127 0.02136 0.02146 0.02165 0.02300 0.02328 0.02930 0.03289 0.03690 0.03899 0.04249 0.04548 0.04648 0.04848 0.04905 0.05142 0.05327 0.05402 0.05527 0.05761 0.06069 0.06118 0.06228 0.06546 0.06906 0.07142 0.08727 0.08927 0.09113 0.09172 0.09302 0.09363 0.09404 0.09493 0.09586 0.09764 0.09955 0.12620 0.13061 0.13289 0.13909 0.14048 0.14412 0.14687 0.15222 0.15931 0.15997 0.15998 0.16000 0.16000 0.16006 0.16022 0.16084 0.16821 0.17889 0.19072 0.20519 0.22004 0.22590 0.23466 0.23882 0.24365 0.24571 0.25049 0.25355 0.26300 0.26500 0.27564 0.28152 0.28929 0.29454 0.29824 0.30204 0.30852 0.31278 0.31854 0.32972 0.33327 0.33819 0.33876 0.33887 0.33931 0.33964 0.33979 0.33988 0.34006 0.34011 0.34043 0.34061 0.34203 0.34342 0.34483 0.34567 0.34886 0.34979 0.35185 0.35228 0.35339 0.35559 0.35583 0.35918 0.36379 0.36888 0.38100 0.39312 0.41205 0.43300 0.44910 0.45743 0.45876 0.46124 0.46809 0.48864 0.50778 RFO step: Lambda=-2.85535654D-06. 1 2 3 0.00177158 0.00000271 0.00000000 0.00000276 0.00000189 0.00000189 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 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 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-1.54470 0.88468 -1.23799 2.96954 -2.92008 1.24043 -0.83523 -1.81618 2.36229 0.31431 2.01548 -0.08924 -2.13722 3.13925 -0.00283 -0.02872 3.11238 -0.00072 3.13431 -3.11558 0.01945 1.00680 -0.21114 -2.92578 -3.11604 1.94921 -0.76543 -1.03512 -2.25306 1.31548 0.78068 2.87660 -1.37000 -1.34192 0.75400 2.79058 2.83477 -1.35249 0.68409 -1.35940 2.76585 0.78003 0.76221 -1.39573 2.90164 2.85055 0.69262 -1.29320 -1.09404 3.04171 1.03440 3.12970 0.98226 -1.02505 0.98541 -1.16203 3.11385 -0.03257 -2.72433 2.67325 -0.01851 -1.48948 0.68458 2.70999 -0.27741 1.89664 -2.36113 2.42320 -1.68593 0.33949 -1.52626 2.64896 0.60850 0.62273 -1.48524 2.75749 2.61748 0.50952 -1.53094 -1.08388 1.03810 3.11180 1.05114 -3.11007 -1.03637 3.08149 -1.07971 0.99399 1.14754 -0.99934 -3.00863 -3.02340 1.11291 -0.89638 -0.99928 3.13703 1.12774 -1.16888 1.97335 0.93000 -2.21096 2.97122 -0.16974 -1.27172 1.83128 0.84081 -2.33938 2.88974 -0.29045 3.11380 0.00515 -0.02838 -3.13703 -3.11520 0.03275 -0.00558 -3.14082 0.00386 -3.13184 3.14021 0.00451 3.13304 -0.00689 -0.00165 -3.14158 -3.13872 0.00356 -0.00458 3.13771 -0.00088 -3.14127 3.13906 -0.00133 0.00191 -3.14038 -3.14037 0.00053 0.00077 -3.14013 3.14117 0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000459 0.000066 0.008676 0.001772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.762316e-06 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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 18 19 19 20 20 21 21 22 5 6 7 8 11 15 18 42 5 7 9 10 6 23 8 24 25 26 27 28 12 29 30 13 31 32 14 35 36 15 33 34 37 38 39 16 40 41 16 17 18 19 20 21 43 22 44 22 45 46 1.5183 1.519 1.4734 1.4707 1.4771 1.4143 1.3972 1.0179 1.533 1.5627 1.5649 1.5646 1.4994 1.1004 1.5249 1.0978 1.1032 1.1192 1.1206 1.1065 1.5668 1.1098 1.1086 1.5446 1.1098 1.1066 1.5577 1.1091 1.1096 1.5079 1.1109 1.1018 1.105 1.105 1.1051 1.5101 1.1074 1.1084 1.402 1.4552 1.4406 1.4204 1.4113 1.4093 1.0963 1.4109 1.0961 1.4262 1.0959 1.0958 -DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 8 15 15 18 5 5 5 7 7 9 1 1 4 4 6 1 1 5 5 8 2 2 2 4 4 25 2 2 2 6 6 27 4 4 4 12 12 29 4 4 4 13 13 31 2 2 2 14 14 35 9 9 9 15 15 33 10 10 10 37 37 38 11 11 11 16 16 40 3 3 12 14 14 15 16 16 18 3 3 17 17 17 21 18 18 22 19 19 22 20 20 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 11 11 18 42 42 7 9 10 9 10 10 4 23 6 23 23 8 24 8 24 24 4 25 26 25 26 26 6 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 35 36 35 36 36 15 33 34 33 34 34 37 38 39 38 39 39 16 40 41 40 41 41 12 16 16 15 17 17 18 19 19 17 20 20 21 43 43 22 44 44 22 45 45 21 46 46 113.7786 117.7692 116.3312 110.0893 124.3762 125.521 109.1202 109.2122 108.6511 112.8194 107.5517 109.397 115.5617 112.7512 122.3267 115.444 117.698 116.2202 112.233 120.0654 118.474 116.5152 111.9212 108.5502 111.4399 108.9854 108.2363 107.5908 110.873 113.1229 108.6157 108.0693 108.7742 107.2467 118.3209 107.6412 107.83 108.7274 107.8183 105.8359 116.1998 107.895 107.4688 109.2923 108.6667 106.936 111.5908 109.5465 110.8867 108.8452 109.2523 106.572 114.5187 107.629 109.4816 108.5616 108.6181 107.8322 112.3864 111.3425 110.088 108.1512 107.3823 107.276 113.3432 107.451 108.7837 110.9999 109.3243 106.6979 119.3185 108.4502 132.2311 127.6443 125.2613 107.064 107.679 133.6045 118.7153 106.7151 130.7885 122.4951 119.129 120.6659 120.2049 117.5106 121.6904 120.799 121.0897 119.772 119.1383 121.0598 119.5237 119.4165 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 18 18 42 42 15 15 42 42 7 7 7 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 7 7 7 9 9 9 4 4 23 23 1 1 1 5 5 5 24 24 24 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 2 2 2 35 35 35 36 36 36 9 9 33 33 34 34 11 11 40 40 41 41 3 3 12 12 14 14 15 15 16 16 19 19 16 16 18 18 3 3 17 17 17 17 43 43 18 18 44 44 19 19 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 18 18 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 25 26 4 25 26 6 27 28 6 27 28 14 35 36 14 35 36 12 16 12 16 17 20 17 20 1 6 23 1 6 23 1 6 23 2 25 26 2 25 26 2 25 26 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 8 24 8 24 2 27 28 2 27 28 2 27 28 15 33 34 15 33 34 15 33 34 37 38 39 37 38 39 37 38 39 16 40 41 16 40 41 16 40 41 3 16 3 16 3 16 15 17 15 17 15 17 14 17 14 17 18 19 18 19 3 20 3 20 21 43 21 43 22 44 22 44 22 45 22 45 21 46 21 46 20 46 20 -68.5613 171.1112 52.8002 150.1967 29.8692 -88.4418 50.9465 -70.6395 170.4124 -167.2281 71.1859 -47.7622 -104.1093 135.2847 17.9344 115.6236 -4.9824 -122.3327 179.8092 -0.3285 -1.4598 178.4025 0.0379 179.6365 -178.6752 0.9235 57.8332 -12.0178 -167.5551 -178.4224 111.7267 -43.8107 -59.1596 -129.0106 75.4521 44.6533 164.7267 -78.5385 -76.929 43.1444 159.8792 162.3412 -77.5854 39.1494 -77.8208 158.5305 44.7596 43.7095 -79.9392 166.2898 163.3799 39.7312 -74.0398 -62.7521 174.1671 59.1728 179.2561 56.1753 -58.8189 56.3948 -66.686 178.3197 -1.7792 -156.0412 153.239 -1.0229 -85.5887 38.9178 155.0406 -16.1496 108.3569 -135.5203 138.5986 -96.8949 19.2278 -87.475 151.7241 34.7718 35.6321 -85.1688 157.8789 149.9388 29.1379 -87.8144 -62.0453 59.4659 178.3076 60.3037 -178.1851 -59.3435 176.6648 -61.824 57.0176 65.7129 -57.2988 -172.4525 -173.2717 63.7166 -51.4371 -57.2677 179.7206 64.5669 -67.0835 113.093 53.201 -126.6226 170.2015 -9.6221 -72.8138 104.9152 48.2185 -134.0524 165.6541 -16.6169 178.5365 0.4761 -1.6256 -179.6861 -178.5724 1.8421 -0.4532 -180.0388 0.2549 -179.3848 179.9127 0.273 179.4452 -0.4241 -0.1046 -179.9738 -179.8207 0.2211 -0.2764 179.7654 -0.0446 -179.962 179.8252 -0.0921 0.1188 -179.9333 -179.9226 0.0254 0.0387 -179.9094 179.9565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 272.2160999999998 AuxInfo=1/0/N:13,10,21,22,19,20,12,14,9,11,8,7,17,16,18,15,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3/rA:46ONNCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1s5;s2s4;s2s6;s4;s4;s2;s9;s10;s11;s3s12;s14s15;s16;s3s17;s17;s18;s19;s20s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s11;s11;s13;s13;s13;s14;s14;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.164620 0.000000 6.638989 4.445922 0.000000 2.495899 2.457246 4.341026 0.000000 1.435614 2.795911 5.458099 1.522224 0.000000 1.435201 2.415588 6.069612 2.627499 1.509334 0.000000 2.943100 1.460675 4.292773 1.551360 2.527279 2.850427 0.000000 2.459713 1.457817 5.776344 3.034186 2.610383 1.497465 2.434099 0.000000 3.843361 3.167391 3.189679 1.567808 2.526302 3.623787 2.593964 4.014480 0.000000 3.024540 3.783836 5.177896 1.545376 2.486179 3.755120 2.512589 4.268165 2.504541 0.000000 4.528338 1.454153 4.488336 3.744495 4.249064 3.741849 2.458422 2.455419 4.217442 4.958305 0.000000 4.585953 3.028674 2.492579 2.675147 3.285685 3.870279 3.126297 3.969817 1.541953 3.944268 3.761455 0.000000 3.569389 4.954855 5.859209 2.520650 2.904164 4.371455 3.868017 5.260837 2.951210 1.512709 6.237438 4.455784 0.000000 5.521262 2.414662 3.694899 4.366520 4.909043 4.522027 3.417754 3.464413 4.287698 5.711004 1.534626 3.325924 6.831455 0.000000 5.542565 3.202562 1.375181 3.480619 4.412116 4.822263 3.331970 4.473504 2.539532 4.629716 3.350558 1.503219 5.421536 2.595591 0.000000 5.918637 3.013525 2.229352 4.157301 5.032921 5.090289 3.473174 4.332365 3.644058 5.358699 2.544207 2.651650 6.385999 1.502619 1.391217 0.000000 7.175902 4.274004 2.223792 5.232039 6.295803 6.457692 4.493029 5.650906 4.617715 6.211556 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6.021257 6.889351 6.889952 7.941722 7.915985 8.833405 8.822776 3.295433 4.614257 3.262449 2.287075 4.225415 5.266984 3.650505 3.839802 1.780896 0.000000 5.490704 4.116720 2.756331 3.547791 4.010251 4.684433 4.176808 4.916542 2.177895 4.728974 4.764678 1.110890 5.069370 4.142038 2.138796 3.369341 4.336597 4.041220 5.728883 5.244748 6.618759 6.417692 3.975013 5.084751 4.139627 5.262682 5.966451 5.104937 2.672808 2.304679 4.927675 5.638475 0.000000 4.273454 2.519674 3.415008 2.791106 2.987204 3.207461 3.020204 3.194703 2.195498 4.300942 3.274132 1.101768 5.030837 2.951925 2.132748 2.807422 4.167926 4.431883 5.447017 5.816383 6.606096 6.760791 3.323093 3.668400 3.287375 4.080023 4.274098 3.324032 3.074606 2.697772 4.665963 4.942701 1.788180 0.000000 4.962164 2.123265 5.580912 4.624871 4.820934 4.010239 3.339603 2.517423 5.225460 5.829441 1.109122 4.665213 7.204074 2.184634 4.370902 3.498046 4.507276 5.677552 4.913178 6.912951 6.277062 7.149323 5.789672 4.631048 3.591290 3.639874 2.683740 2.382262 5.778075 6.110301 5.989427 5.801590 5.632103 4.011953 0.000000 5.132818 2.140530 4.570484 4.086360 4.829653 4.533076 2.598451 3.263372 4.623313 5.035416 1.109641 4.291453 6.507307 2.190324 3.652182 2.794462 3.473386 4.513595 3.894888 5.631600 5.121515 5.867207 5.838219 5.422119 2.344417 2.902602 3.421528 3.631982 4.853466 5.669086 4.887998 5.106163 5.344385 4.051819 1.778626 0.000000 4.490062 5.451580 5.366740 2.953910 3.569753 5.066669 4.348019 5.933111 2.794639 2.215188 6.673350 4.302255 1.104998 7.061889 5.214262 6.370078 7.119193 6.564018 8.424658 7.435796 9.110572 8.674941 3.283570 5.713063 4.532016 4.696862 6.471591 6.789576 2.617338 2.365423 2.553341 3.108472 4.536360 4.881129 7.551477 6.797732 0.000000 3.273387 5.285276 6.521506 2.918673 2.804599 4.181232 4.327869 5.320773 3.456568 2.202112 6.686797 4.905952 1.104987 7.343174 6.015269 7.004800 7.984144 7.705775 9.259411 8.739180 10.126170 9.895551 2.409077 4.693943 4.903107 4.424892 5.706697 6.202233 3.760481 2.995788 3.108602 2.536518 5.274382 5.112181 7.367108 6.925517 1.789627 0.000000 4.417923 5.983608 6.652169 3.577499 4.081901 5.451434 4.708955 6.299859 4.089856 2.186239 7.223905 5.656112 1.105064 7.931506 6.441964 7.401228 8.121220 7.690266 9.308485 8.515544 9.991525 9.635967 3.995938 6.162140 4.987531 4.629175 6.546472 7.296709 3.909303 3.898625 2.512694 2.486483 6.097268 6.090741 8.003271 7.193320 1.780949 1.779726 0.000000 5.660759 2.712121 4.177080 4.621997 4.861577 4.384306 3.908787 3.433670 4.443016 6.103229 2.164987 3.227916 7.194664 1.107357 2.899455 2.169114 3.425590 4.443562 4.184817 5.772073 5.552381 6.217396 5.509005 4.796764 3.954382 4.775913 4.273961 3.033867 5.050607 5.194415 6.267728 6.495493 3.870045 2.569316 2.507856 3.084578 7.189023 7.351869 8.168761 0.000000 6.715443 3.447866 4.403416 5.525484 6.073394 5.635038 4.429279 4.407307 5.450596 6.811715 2.183331 4.377209 8.085481 1.108445 3.470776 2.148661 2.739675 4.111047 2.921199 5.224324 4.318645 5.285661 6.868729 6.213286 4.142961 5.121320 4.941908 4.153406 5.780135 6.382708 6.726596 7.132917 5.104370 4.020464 2.448592 2.540674 8.114524 8.420229 8.943986 1.777706 0.000000 6.986817 5.147940 1.017887 4.477572 5.641461 6.506301 4.724718 6.411050 3.173228 5.122135 5.376056 2.768554 5.598194 4.690397 2.159184 3.259794 3.263376 2.154234 4.544014 2.920447 4.934569 4.284519 5.840399 7.210874 4.050903 5.696240 7.257151 6.808586 2.584120 3.711989 4.709321 6.117025 2.719089 3.810116 6.445396 5.435307 4.930589 6.274399 6.336250 5.012087 5.393165 0.000000 8.480461 5.229651 4.469781 6.839004 7.773898 7.632376 5.704602 6.451058 6.585123 7.830803 3.979023 5.643028 9.116135 3.127641 4.268606 2.985183 2.192653 3.465016 1.096292 3.978002 2.177728 3.461023 8.570224 8.358556 4.985159 6.312199 6.868750 6.417824 6.512115 7.599929 7.406985 8.234993 6.274145 5.711643 4.431492 3.652825 9.029608 9.692112 9.830379 3.998163 2.414735 5.450787 0.000000 9.395215 7.093347 2.902545 6.878302 8.210289 8.948105 6.676304 8.522073 5.854452 7.308758 6.808856 5.411039 7.942721 5.991468 4.239455 4.530299 3.498047 2.195109 3.977887 1.096098 3.465867 2.185339 8.571179 9.746905 5.701786 7.471795 9.210923 8.883243 5.097928 6.523675 6.576982 8.182503 5.468308 6.311357 7.822558 6.512098 7.332862 8.790536 8.461268 6.612855 6.230085 2.883017 5.074062 0.000000 10.451377 7.354400 5.267924 8.478012 9.645098 9.761056 7.486557 8.700352 8.019635 9.208265 6.261155 7.214571 10.378949 5.440762 5.709861 4.792173 3.435096 3.894401 2.172724 3.451693 1.095861 2.181008 10.371213 10.558531 6.549015 8.060556 9.112028 8.792072 7.634506 8.999823 8.546012 9.716561 7.676071 7.580892 6.837303 5.743316 10.146176 11.127982 10.958771 6.297006 4.878600 6.026091 2.504978 4.357275 0.000000 10.832983 8.089397 4.699319 8.496859 9.824804 10.299677 7.875137 9.540302 7.738736 8.997792 7.366463 7.129348 9.896218 6.517982 5.701599 5.357528 3.932815 3.411393 3.452386 2.171443 2.184003 1.095814 10.374979 11.132311 6.833598 8.537680 10.081050 9.794148 7.088424 8.577194 8.208029 9.697991 7.369095 7.814299 8.200089 6.879211 9.451973 10.756547 10.384395 7.303490 6.328998 5.079574 4.353110 2.512148 2.497964 0.000000 0.5817068 0.1768548 0.1509070 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= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14574 LenP2D= 46609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.11D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -921.446114259608 -921.555320588295 -0.109206328687 -921.792182252556 -0.236861664261 -921.809301881387 -0.017119628831 -921.834980845607 -0.025678964220 -921.836417612886 -0.001436767279 -921.836475087710 -0.000057474824 -921.836488095494 -0.000013007784 -921.836262191436 0.000225904058 -921.836270603583 -0.000008412148 -921.836268716795 0.000001886788 -921.836271312182 -0.000002595386 -921.836271359457 -0.000000047276 -921.836271362161 -0.000000002703 -921.836271362535 -0.000000000375 -921.836271362552 -0.000000000016 -921.836271362563 -0.000000000011 -921.836271363 17 9.186299857573e+02 -5.901907659962e+03 2.182974854213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.74090556e-01 4.69253964e-01 -5.44577897e-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 8 7 7 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 -0.054932077 0.006087134 0.036212114 0.005168617 -0.000428318 0.006138377 -0.000513119 0.032347807 -0.004807532 0.009915148 0.007502096 0.005484378 0.034901831 -0.004648102 -0.011317581 0.016220779 -0.008207685 -0.012282053 -0.003612904 0.005589409 -0.011149135 0.011050527 0.000856425 -0.009407469 -0.008667822 -0.007344637 -0.003719938 -0.003019930 -0.005146839 -0.004184428 0.005401516 -0.004532236 -0.010479392 0.010452271 -0.001524616 -0.001493613 -0.009041338 0.019870187 0.009738958 0.013139665 -0.000791958 -0.000146737 -0.016576568 -0.020121847 -0.007032658 -0.008593250 -0.015186283 0.000612558 0.002605220 -0.028731048 0.007436562 0.014685770 0.025514393 0.000488101 -0.000561733 -0.007244617 0.001091869 0.000416174 0.006118717 -0.001557857 -0.002045917 -0.021177584 0.003813448 0.008331558 0.020302614 -0.001027004 -0.009027703 0.007180758 -0.006682427 -0.011410075 -0.000428445 -0.008776980 0.005894421 -0.001274587 -0.002891155 -0.010694523 0.001740109 0.010757869 -0.009436777 -0.005728830 0.010430679 0.004700190 -0.005161225 -0.003015326 0.002905036 0.003236377 0.004935215 -0.006288973 0.005012477 -0.000411938 0.006928568 0.001366962 0.002532677 -0.002625209 -0.005599004 0.003068946 0.001075432 0.006734544 -0.006551140 -0.001235823 -0.006074961 0.004014887 -0.003829051 -0.007718988 0.000777911 0.003624284 0.002827681 0.005662893 0.003414969 0.002752503 -0.005806965 -0.004052673 -0.003590419 -0.003798086 -0.003985768 0.005966365 0.003412730 -0.007281049 -0.002780814 -0.002150537 0.008334065 -0.004644518 0.000521511 -0.001314285 0.006517792 -0.002237857 -0.001403724 -0.006776489 0.000824051 0.001265389 0.007553672 -0.001177232 0.004507499 -0.003368740 0.002650489 0.005211362 0.003154772 0.001498818 0.054932077 0.010407773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -921.861194764354 -921.861252101813 -0.000057337459 -921.861248259371 0.000003842443 -921.861254235936 -0.000005976565 -921.861285674879 -0.000031438943 -921.861291658976 -0.000005984097 -921.861290732914 0.000000926062 -921.861291851995 -0.000001119081 -921.861291880229 -0.000000028234 -921.861291880647 -0.000000000418 -921.861291880700 -0.000000000053 -921.861291880754 -0.000000000054 -921.861291881 12 9.171485664526e+02 -5.846052277596e+03 2.155952214966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.763372 -14.031268 -13.982654 -9.952000 -9.947949 -9.928257 -9.927824 -9.927364 -9.918936 -9.915712 -9.913410 -9.901215 -9.901069 -9.897593 -9.892996 -9.892082 -9.892069 -9.892028 -9.890193 -9.888359 -9.887853 -9.881989 -0.953716 -0.887683 -0.837709 -0.755423 -0.746360 -0.723538 -0.692645 -0.680278 -0.662666 -0.657006 -0.639582 -0.632128 -0.591092 -0.580891 -0.564140 -0.555457 -0.538928 -0.516881 -0.514886 -0.487932 -0.473214 -0.467877 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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 H 1S|2S|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 1.13273 0.85894 0.97527 0.96899 1.15365 1.02409 1.12923 0.39243 0.28641 0.38686 1.15922 0.83111 0.81455 0.71533 0.91441 0.94982 1.19336 0.06681 0.09825 0.36978 1.15912 0.83112 0.82183 0.75228 1.00153 0.99396 1.12762 0.19879 0.18819 0.40893 1.17437 0.81389 0.72723 0.50163 0.84926 0.86696 0.85889 -0.04949 -0.09954 -0.08668 1.17445 0.81391 0.75856 0.58159 0.82528 0.89115 0.83903 0.10528 0.06415 0.12813 1.17443 0.81401 0.75975 0.56202 0.85180 0.87898 0.82727 0.11549 0.02938 0.12032 1.17433 0.81409 0.72695 0.69635 0.94668 0.81364 0.87182 0.21281 0.07875 0.16276 1.17432 0.81419 0.73487 0.63109 0.82637 0.88416 0.93333 0.08238 0.13453 0.19028 1.17432 0.81410 0.72125 0.67834 0.88313 0.87569 0.88519 0.15248 0.19087 0.11431 1.17430 0.81418 0.72140 0.65784 0.90755 0.86908 0.87715 0.16408 0.10308 0.15895 1.17435 0.81420 0.73376 0.63437 0.82910 0.88595 0.90674 0.06659 0.16306 0.17636 1.17422 0.81411 0.71640 0.69297 0.86582 0.93315 0.88701 0.11826 0.18872 0.13809 1.17423 0.81435 0.72163 0.70703 0.90734 0.88772 0.91370 0.21115 0.18372 0.22160 1.17427 0.81410 0.72161 0.67582 0.89639 0.88273 0.89520 0.13273 0.17963 0.16296 1.17439 0.81391 0.75478 0.37553 0.86732 0.84485 0.84253 -0.06419 -0.02923 0.18816 1.17426 0.81388 0.73770 0.44025 0.88048 0.89466 0.84661 -0.07792 -0.07702 0.17403 1.17431 0.81383 0.74864 0.46268 0.90372 0.89378 0.82666 -0.02840 -0.11561 0.18632 1.17431 0.81393 0.75909 0.29941 0.85665 0.91547 0.82610 -0.01635 0.00186 0.16566 1.17436 0.81404 0.74822 0.55496 0.89080 0.93036 0.79509 0.09035 0.19865 0.22457 1.17433 0.81415 0.74467 0.53127 0.88862 0.92695 0.81650 0.06730 0.17657 0.22762 1.17440 0.81416 0.75097 0.52517 0.90096 0.90468 0.80241 0.12355 0.01912 0.24445 1.17441 0.81418 0.75278 0.53017 0.90209 0.90571 0.79504 0.12601 0.00498 0.21855 0.51808 0.25087 0.51763 0.25294 0.51610 0.24849 0.51139 0.27872 0.50757 0.28023 0.51557 0.27462 0.51485 0.27931 0.51569 0.28294 0.51419 0.28611 0.51216 0.25246 0.51220 0.29183 0.50801 0.24082 0.51705 0.27387 0.51511 0.26491 0.51388 0.26319 0.51285 0.24905 0.51055 0.27108 0.51239 0.27936 0.51352 0.28562 0.49514 0.20772 0.51683 0.25811 0.51553 0.25844 0.51665 0.26623 0.51642 0.26529 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 O N N 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 -0.308585 -0.112652 -0.483359 0.443492 -0.181526 -0.133449 -0.498167 -0.405526 -0.489689 -0.447624 -0.384480 -0.528742 -0.742454 -0.535449 0.231960 0.193066 0.134076 0.203863 -0.421394 -0.367976 -0.259869 -0.223929 0.231054 0.229428 0.235406 0.209893 0.212197 0.209804 0.205840 0.201374 0.199705 0.235375 0.195963 0.251171 0.209079 0.219981 0.222933 0.238098 0.218377 0.208247 0.200867 0.297134 0.225057 0.226029 0.217110 0.218289 0.00000 -1.14917506e-01 3.74546327e-01 -6.17268626e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2921 0.9520 -1.5689 1.8583 -148.5242 -115.7575 -132.1011 2.3820 9.1489 -2.5199 -16.3966 16.3701 0.0265 2.3820 9.1489 -2.5199 107.3697 -10.9250 -11.4710 18.4799 8.4301 -14.1871 -9.7348 -1.1987 -9.8646 -14.8363 -7635.8213 -1962.4084 -702.3597 62.0796 287.5996 125.8928 -30.0537 -28.6827 -17.6599 -1430.6021 -1341.1615 -446.3747 5.5281 -2.5724 13.9948 0 -921.8612919 8.885E-9 1.555E-4 -12.1904773,12.1707727,0.0197046,1.7709393,6.8019551,-1.8735212 C01 [X(C19H24N2O1)] -0.1149175 0.3745463 -0.6172686 @ 0.000620267 -0.000052155 -0.000592616 0.000190819 -0.000159373 0.000317566 -0.000488598 -0.000108815 0.000197975 -0.000013656 -0.000358712 0.000057292 -0.000312068 -0.000066377 0.000224588 -0.000345019 0.000275401 0.000547779 -0.000096831 -0.000087783 -0.000264084 0.000198889 0.000258957 -0.000098840 0.000189754 -0.000041584 -0.000047818 -0.000052459 0.000096971 0.000042341 -0.000287179 0.000220017 -0.000180679 -0.000094455 -0.000038207 0.000230904 0.000023404 -0.000145915 -0.000063037 -0.000084193 0.000154283 0.000146460 0.000268642 0.000307016 -0.000363566 -0.000011550 -0.000286493 0.000343838 0.000032049 0.000095912 -0.000193177 0.000128048 -0.000111590 0.000000956 0.000052343 -0.000078386 -0.000021915 0.000015866 0.000107822 0.000028569 -0.000000170 0.000027076 0.000011073 0.000032764 0.000004819 -0.000000039 0.000036814 -0.000009459 -0.000031908 -0.000005256 -0.000144143 -0.000034958 0.000034344 0.000058682 0.000009663 -0.000039722 0.000025250 0.000057020 -0.000068912 -0.000107072 0.000006523 -0.000002128 -0.000062159 -0.000102963 0.000047913 -0.000035682 -0.000047036 -0.000051759 0.000003234 -0.000040559 0.000001080 0.000030763 -0.000012408 -0.000021045 0.000017577 0.000059906 0.000001110 0.000098398 -0.000161560 0.000043317 0.000021753 -0.000084552 -0.000014648 -0.000112739 0.000034793 0.000016765 0.000023957 0.000041690 0.000042617 0.000068427 -0.000006391 -0.000043554 0.000036417 0.000021631 -0.000067197 0.000090739 0.000069498 -0.000028315 -0.000009673 -0.000074029 0.000051400 -0.000050228 -0.000025122 0.000084891 0.000036374 -0.000055552 -0.000001486 -0.000019337 0.000019442 -0.000007426 0.000034241 -0.000008276 0.000003499 -0.000050301 0.000029749 0.000021029 0.000042096 0.000011829 272.2160999999998 AuxInfo=1/0/N:13,10,21,22,19,20,12,14,9,11,8,7,17,16,18,15,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3/rA:46ONNCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1s5;s2s4;s2s6;s4;s4;s2;s9;s10;s11;s3s12;s14s15;s16;s3s17;s17;s18;s19;s20s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s11;s11;s13;s13;s13;s14;s14;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000149353 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:13,10,21,22,19,20,12,14,9,11,8,7,17,16,18,15,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3/rA:46ONNCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1s5;s2s4;s2s6;s4;s4;s2;s9;s10;s11;s3s12;s14s15;s16;s3s17;s17;s18;s19;s20s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s11;s11;s13;s13;s13;s14;s14;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8014.inp" -scrdir="/scratch/" chk=000149353-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 000149353 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 16 14 14 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 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000634 0.000155 0.046280 0.009660 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.276382e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1851.0901696286 268 624 268 80 80 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:13,10,21,22,19,20,12,14,9,11,8,7,17,16,18,15,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3/rA:46ONNCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1s5;s2s4;s2s6;s4;s4;s2;s9;s10;s11;s3s12;s14s15;s16;s3s17;s17;s18;s19;s20s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s11;s11;s13;s13;s13;s14;s14;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.294795 0.000000 6.748417 4.501666 0.000000 2.581398 2.516355 4.318769 0.000000 1.518266 2.826156 5.481568 1.532963 0.000000 1.518964 2.467053 6.150036 2.656388 1.499392 0.000000 3.031906 1.473350 4.251513 1.562732 2.522196 2.868660 0.000000 2.584469 1.470654 5.837994 3.083477 2.620037 1.524934 2.465948 0.000000 3.925858 3.233209 3.210955 1.564875 2.525394 3.646363 2.605343 4.047919 0.000000 3.036344 3.828758 5.145689 1.564575 2.516333 3.768987 2.522834 4.308790 2.554016 0.000000 4.695927 1.477108 4.525129 3.825338 4.299110 3.819230 2.525972 2.504350 4.286959 5.039354 0.000000 4.727310 3.060937 2.522460 2.688883 3.326611 3.938377 3.098038 3.994407 1.566809 3.997201 3.750011 0.000000 3.710570 5.123635 5.873802 2.639660 3.110822 4.551554 3.956906 5.444228 3.080141 1.544648 6.414978 4.635456 0.000000 5.748425 2.510285 3.757670 4.469272 5.007948 4.671652 3.493957 3.576372 4.379307 5.813817 1.557680 3.338864 7.038629 0.000000 5.685473 3.248244 1.414318 3.496793 4.453600 4.906835 3.309883 4.522530 2.586452 4.659433 3.352758 1.507941 5.539495 2.613772 0.000000 6.104182 3.087046 2.284914 4.223726 5.105838 5.208837 3.507380 4.414919 3.726022 5.428540 2.563343 2.661053 6.538485 1.510068 1.401959 0.000000 7.349717 4.347830 2.277134 5.291692 6.368910 6.578281 4.524150 5.741056 4.708579 6.264794 3.624525 3.790511 7.367602 2.633434 2.297889 1.455169 0.000000 7.681828 5.060266 1.397167 5.328454 6.547182 7.056905 4.904557 6.482334 4.450795 6.102623 4.681093 3.719070 6.992688 3.798724 2.304312 2.337997 1.440638 0.000000 8.417719 5.273026 3.612669 6.507881 7.574160 7.641376 5.534776 6.616220 6.072975 7.420818 4.237654 5.176134 8.614334 3.313059 3.702929 2.643100 1.420381 2.461543 0.000000 8.957820 6.396089 2.553454 6.537002 7.837048 8.418548 6.125995 7.839812 5.637943 7.117331 5.944935 5.039372 7.932623 5.083949 3.689474 3.689606 2.500356 1.411304 2.881800 0.000000 9.583624 6.545923 4.173177 7.514597 8.700406 8.900389 6.622524 7.934081 6.975389 8.262256 5.577788 6.176560 9.383091 4.704319 4.668652 3.859021 2.439747 2.798745 1.409288 2.469972 0.000000 9.823740 7.024545 3.766605 7.527883 8.815668 9.241628 6.876032 8.468477 6.793013 8.129853 6.302557 6.121004 9.081564 5.430904 4.663978 4.263331 2.837199 2.412859 2.468946 1.410886 1.426151 0.000000 2.192790 3.809726 5.843439 2.238395 1.100429 2.234496 3.517298 3.561914 2.721337 2.953887 5.256476 3.574465 2.985689 5.778406 4.912207 5.756958 7.014743 7.041497 8.298212 8.304706 9.382918 9.386558 0.000000 2.185031 3.365263 6.885495 3.601937 2.241189 1.097816 3.939766 2.241736 4.377362 4.690067 4.591346 4.516464 5.248279 5.289679 5.604669 5.919778 7.341678 7.837451 8.408260 9.223683 9.700870 10.061664 2.534355 0.000000 4.102441 2.102856 3.518011 2.186528 3.460611 3.922799 1.103199 3.395538 2.714127 2.893620 2.596938 3.074413 4.315166 3.300475 2.825412 2.960602 3.707695 4.003846 4.693308 5.140609 5.672332 5.861795 4.347027 4.966491 0.000000 2.858173 2.151492 5.243596 2.188482 2.906655 3.120629 1.119219 2.707197 3.526990 2.565746 3.054133 4.200537 4.072623 4.305263 4.388670 4.465020 5.367343 5.789720 6.227377 6.922607 7.274619 7.579957 3.949810 4.210825 1.793322 0.000000 2.683799 2.170907 6.659928 3.681433 3.251645 2.154327 2.869234 1.120570 4.881854 4.614992 2.918639 4.997246 5.827009 4.259814 5.406946 5.175537 6.390125 7.195789 7.125317 8.499268 8.422871 9.032231 4.241353 2.816563 3.793289 2.659982 0.000000 3.472206 2.103802 6.175197 3.984570 3.413185 2.153084 3.398790 1.106469 4.689235 5.324437 2.670484 4.297559 6.387258 3.444720 4.784447 4.526432 5.893572 6.760931 6.693221 8.142517 8.069601 8.704618 4.190153 2.396120 4.198516 3.754770 1.793088 0.000000 4.711911 3.886731 2.801045 2.175602 3.442523 4.619805 2.991262 4.892943 1.109840 2.599271 4.747298 2.191630 3.079931 4.789339 2.672067 3.856092 4.524009 3.997136 5.861774 5.009433 6.578848 6.221327 3.652250 5.425521 2.725968 3.817312 5.626635 5.594752 0.000000 4.073429 4.084248 3.968143 2.177217 2.615707 3.884061 3.527669 4.629160 1.108620 2.882826 5.244864 2.178753 2.841436 5.296420 3.451506 4.678709 5.672232 5.304189 7.066270 6.432500 7.936584 7.665973 2.338953 4.413548 3.779137 4.343299 5.487861 5.217114 1.769828 0.000000 4.014597 4.130410 4.742808 2.178641 3.466519 4.629181 2.689400 4.897687 2.818183 1.109753 5.101962 4.175039 2.179490 5.805360 4.506447 5.230039 5.830565 5.556533 6.916469 6.427304 7.619289 7.405060 3.958220 5.615654 2.626737 2.734942 5.172868 5.905727 2.434342 3.352612 0.000000 2.624621 3.956053 6.039596 2.170698 2.711150 3.683118 2.704300 4.183761 3.499588 1.106602 5.164437 4.824070 2.169027 6.185351 5.442663 6.021256 6.889351 6.889952 7.941722 7.915985 8.833405 8.822776 3.295434 4.614258 3.262449 2.287074 4.225414 5.266983 3.650505 3.839802 1.780896 0.000000 5.490703 4.116720 2.756330 3.547791 4.010252 4.684433 4.176807 4.916542 2.177895 4.728975 4.764678 1.110890 5.069369 4.142038 2.138795 3.369341 4.336596 4.041220 5.728883 5.244748 6.618759 6.417691 3.975013 5.084751 4.139627 5.262681 5.966451 5.104936 2.672808 2.304679 4.927674 5.638475 0.000000 4.273453 2.519674 3.415008 2.791106 2.987204 3.207461 3.020204 3.194702 2.195498 4.300942 3.274133 1.101768 5.030837 2.951925 2.132748 2.807422 4.167926 4.431884 5.447017 5.816384 6.606097 6.760791 3.323093 3.668400 3.287375 4.080022 4.274098 3.324032 3.074606 2.697772 4.665963 4.942701 1.788180 0.000000 4.962164 2.123265 5.580912 4.624871 4.820934 4.010239 3.339603 2.517422 5.225460 5.829440 1.109122 4.665213 7.204073 2.184634 4.370902 3.498046 4.507276 5.677552 4.913179 6.912951 6.277062 7.149323 5.789672 4.631047 3.591291 3.639874 2.683740 2.382261 5.778075 6.110300 5.989426 5.801589 5.632102 4.011953 0.000000 5.132819 2.140531 4.570485 4.086361 4.829654 4.533077 2.598452 3.263372 4.623314 5.035416 1.109641 4.291453 6.507307 2.190325 3.652183 2.794462 3.473386 4.513595 3.894888 5.631600 5.121516 5.867207 5.838219 5.422120 2.344418 2.902603 3.421529 3.631982 4.853466 5.669086 4.887999 5.106164 5.344385 4.051819 1.778627 0.000000 4.490061 5.451580 5.366740 2.953910 3.569753 5.066669 4.348020 5.933111 2.794638 2.215188 6.673350 4.302255 1.104998 7.061889 5.214261 6.370078 7.119193 6.564018 8.424659 7.435796 9.110572 8.674940 3.283571 5.713064 4.532016 4.696862 6.471591 6.789575 2.617338 2.365423 2.553341 3.108473 4.536360 4.881129 7.551477 6.797733 0.000000 3.273386 5.285275 6.521507 2.918673 2.804599 4.181232 4.327869 5.320773 3.456568 2.202112 6.686797 4.905951 1.104987 7.343174 6.015269 7.004800 7.984143 7.705775 9.259412 8.739180 10.126170 9.895551 2.409077 4.693943 4.903106 4.424891 5.706696 6.202233 3.760482 2.995788 3.108602 2.536518 5.274382 5.112181 7.367107 6.925518 1.789628 0.000000 4.417922 5.983608 6.652169 3.577498 4.081900 5.451434 4.708955 6.299859 4.089855 2.186239 7.223905 5.656112 1.105064 7.931506 6.441964 7.401228 8.121220 7.690265 9.308485 8.515544 9.991525 9.635966 3.995938 6.162140 4.987530 4.629175 6.546471 7.296708 3.909303 3.898625 2.512694 2.486483 6.097268 6.090740 8.003271 7.193320 1.780950 1.779726 0.000000 5.660760 2.712121 4.177080 4.621997 4.861578 4.384306 3.908787 3.433670 4.443016 6.103229 2.164987 3.227916 7.194663 1.107356 2.899455 2.169113 3.425589 4.443561 4.184818 5.772073 5.552381 6.217396 5.509005 4.796764 3.954382 4.775913 4.273962 3.033867 5.050606 5.194415 6.267727 6.495493 3.870045 2.569316 2.507856 3.084578 7.189023 7.351869 8.168761 0.000000 6.715443 3.447866 4.403416 5.525484 6.073394 5.635038 4.429278 4.407307 5.450596 6.811715 2.183331 4.377209 8.085480 1.108445 3.470776 2.148660 2.739675 4.111047 2.921199 5.224324 4.318645 5.285661 6.868728 6.213286 4.142961 5.121320 4.941909 4.153406 5.780134 6.382707 6.726595 7.132917 5.104370 4.020464 2.448592 2.540674 8.114524 8.420228 8.943985 1.777706 0.000000 6.986817 5.147939 1.017886 4.477572 5.641461 6.506300 4.724717 6.411049 3.173228 5.122135 5.376056 2.768554 5.598194 4.690397 2.159183 3.259794 3.263375 2.154233 4.544014 2.920447 4.934569 4.284519 5.840399 7.210873 4.050902 5.696239 7.257151 6.808585 2.584119 3.711989 4.709320 6.117025 2.719088 3.810116 6.445395 5.435307 4.930588 6.274399 6.336249 5.012086 5.393165 0.000000 8.480461 5.229651 4.469782 6.839004 7.773898 7.632376 5.704602 6.451058 6.585124 7.830803 3.979023 5.643028 9.116135 3.127642 4.268606 2.985184 2.192654 3.465016 1.096292 3.978003 2.177728 3.461023 8.570225 8.358556 4.985159 6.312199 6.868750 6.417824 6.512115 7.599929 7.406985 8.234993 6.274146 5.711643 4.431492 3.652825 9.029609 9.692112 9.830378 3.998163 2.414735 5.450787 0.000000 9.395215 7.093347 2.902545 6.878303 8.210290 8.948106 6.676304 8.522073 5.854452 7.308759 6.808856 5.411039 7.942721 5.991469 4.239455 4.530300 3.498048 2.195109 3.977887 1.096099 3.465868 2.185339 8.571180 9.746905 5.701786 7.471795 9.210923 8.883243 5.097928 6.523674 6.576982 8.182503 5.468307 6.311358 7.822558 6.512099 7.332862 8.790536 8.461268 6.612855 6.230085 2.883017 5.074063 0.000000 10.451377 7.354400 5.267924 8.478012 9.645098 9.761057 7.486557 8.700351 8.019635 9.208265 6.261155 7.214571 10.378949 5.440763 5.709861 4.792173 3.435096 3.894401 2.172723 3.451693 1.095861 2.181009 10.371213 10.558530 6.549016 8.060556 9.112029 8.792072 7.634506 8.999822 8.546012 9.716561 7.676071 7.580893 6.837303 5.743315 10.146177 11.127982 10.958771 6.297005 4.878600 6.026091 2.504978 4.357275 0.000000 10.832983 8.089397 4.699319 8.496859 9.824804 10.299677 7.875137 9.540301 7.738736 8.997792 7.366463 7.129349 9.896218 6.517983 5.701600 5.357529 3.932816 3.411393 3.452386 2.171443 2.184003 1.095815 10.374979 11.132311 6.833598 8.537680 10.081050 9.794148 7.088424 8.577194 8.208029 9.697991 7.369095 7.814300 8.200089 6.879211 9.451973 10.756547 10.384395 7.303490 6.328998 5.079574 4.353110 2.512149 2.497964 0.000000 C19H24N2O 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 0 272.2160999999998 AuxInfo=1/0/N:13,10,21,22,19,20,12,14,9,11,8,7,17,16,18,15,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3/rA:46ONNCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1s5;s2s4;s2s6;s4;s4;s2;s9;s10;s11;s3s12;s14s15;s16;s3s17;s17;s18;s19;s20s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s11;s11;s13;s13;s13;s14;s14;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5817068 0.1768548 0.1509069 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= 16290 NPrTT= 82344 LenC2= 14574 LenP2D= 46609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.11D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -921.506050641506 -921.598529282910 -0.092478641404 -921.805656275275 -0.207126992365 -921.820031049016 -0.014374773741 -921.860036091777 -0.040005042760 -921.861268621314 -0.001232529538 -921.861328886839 -0.000060265525 -921.861341320700 -0.000012433861 -921.861305810968 0.000035509732 -921.861305158456 0.000000652512 -921.861306605311 -0.000001446854 -921.861306773232 -0.000000167922 -921.861306800579 -0.000000027347 -921.861306802347 -0.000000001768 -921.861306802599 -0.000000000252 -921.861306802628 -0.000000000029 -921.861306802661 -0.000000000033 -921.861306803 17 9.171484831218e+02 -5.846052121623e+03 2.155952162070e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 36046 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420956. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.39D+02 1.03D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.07D+02 1.94D+00. 138 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 4.03D-01 5.64D-02. 138 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.03D-04 8.16D-04. 77 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.09D-08 1.35D-05. 3 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.20D-12 1.01D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.54D-15 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 634 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.772 -1.802 217.919 27.362 6.581 151.233 453.023 1.289 414.757 73.000 28.133 281.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5697.500S 2017-07-30T18:26:14.000+02:00 -18.76337 -14.03127 -13.98266 -9.95199 -9.94795 -9.92826 -9.92782 -9.92736 -9.91894 -9.91572 -9.91342 -9.90122 -9.90107 -9.89759 -9.89300 -9.89208 -9.89207 -9.89203 -9.89020 -9.88836 -9.88785 -9.88199 -0.95371 -0.88768 -0.83771 -0.75542 -0.74636 -0.72354 -0.69265 -0.68028 -0.66267 -0.65701 -0.63958 -0.63213 -0.59109 -0.58089 -0.56414 -0.55546 -0.53893 -0.51688 -0.51489 -0.48793 -0.47321 -0.46788 -0.45644 -0.43731 -0.42645 -0.41356 -0.40833 -0.40371 -0.39900 -0.39160 -0.38412 -0.37923 -0.37487 -0.36704 -0.36498 -0.35438 -0.35074 -0.34835 -0.33899 -0.32929 -0.32830 -0.32299 -0.31575 -0.30838 -0.30465 -0.29520 -0.29430 -0.29127 -0.28388 -0.28113 -0.27624 -0.27270 -0.25280 -0.23308 -0.20859 -0.18842 -0.16817 -0.15237 -0.03485 -0.00289 0.02920 0.03314 0.03625 0.05820 0.07570 0.08790 0.08866 0.09528 0.09919 0.10575 0.10852 0.11342 0.11766 0.12267 0.12456 0.13026 0.13494 0.13610 0.14056 0.14405 0.14819 0.15411 0.15795 0.15981 0.16604 0.16935 0.17462 0.17783 0.18158 0.18845 0.19177 0.19589 0.19754 0.20693 0.21118 0.21426 0.21534 0.21918 0.22907 0.23217 0.23934 0.24298 0.25126 0.26290 0.26484 0.27116 0.27936 0.28375 0.28915 0.29326 0.29878 0.30029 0.31233 0.31363 0.31838 0.33211 0.33663 0.34607 0.34872 0.35405 0.35888 0.36361 0.36698 0.37049 0.37600 0.38139 0.38522 0.39080 0.39306 0.39364 0.39921 0.40691 0.41107 0.41439 0.42014 0.42192 0.43162 0.43732 0.43970 0.45041 0.45425 0.46355 0.47039 0.47971 0.48794 0.49191 0.49345 0.50843 0.51769 0.52732 0.53754 0.55155 0.57073 0.58074 0.59445 0.60529 0.61259 0.61574 0.62622 0.63623 0.63892 0.64232 0.65688 0.67888 0.68627 0.70532 0.71717 0.73787 0.75286 0.76584 0.82040 0.82317 0.83551 0.84458 0.86535 0.88079 0.88942 0.90032 0.90877 0.91775 0.92709 0.94068 0.94845 0.96326 0.97137 0.98393 0.98791 1.02164 1.03650 1.04222 1.04672 1.05499 1.05914 1.08030 1.09101 1.09826 1.11088 1.11724 1.13403 1.13920 1.14228 1.15353 1.16005 1.17554 1.18649 1.19101 1.21125 1.21710 1.22633 1.25032 1.25846 1.28139 1.30086 1.32820 1.38614 1.38900 1.41076 1.43152 1.43682 1.45815 1.46896 1.54888 1.58716 1.69101 22.34094 22.43959 22.51161 22.53677 22.56845 22.58248 22.59154 22.60240 22.61953 22.64712 22.66242 22.67349 22.68159 22.68345 22.70151 22.70568 22.72277 22.77783 22.82902 31.53147 31.55231 41.51803 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 O N N 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 -0.308611 -0.112731 -0.483351 0.442970 -0.181348 -0.133390 -0.498051 -0.405480 -0.489497 -0.447488 -0.384499 -0.528818 -0.742482 -0.535402 0.232019 0.193036 0.134071 0.203888 -0.421386 -0.367994 -0.259877 -0.223934 0.231044 0.229410 0.235406 0.209888 0.212182 0.209798 0.205824 0.201356 0.199707 0.235376 0.195975 0.251180 0.209085 0.219973 0.222937 0.238117 0.218381 0.208240 0.200858 0.297132 0.225060 0.226026 0.217114 0.218288 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 O N N C C C C C C C C C C C C C C C C C C C -0.308611 -0.112731 -0.186219 0.442970 0.049696 0.096019 -0.052757 0.016500 -0.082317 -0.012406 0.044558 -0.081663 -0.063047 -0.126305 0.232019 0.193036 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