Gaussian 09 GINC-KIMIK2034 CBGUSER 000182586 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.22339999999986 1 1 AuxInfo=1/0/N:21,22,17,18,14,19,15,16,6,7,10,12,20,11,13,9,8,5,4,3,2,1/E:(1,2)(3,4)(9,10)/CRV:6.3,8.3,12.3,13.2,14.3,16.3,17.3,18.3,19.3,20.1,22.4/rA:48N4NN1C3C3CCC3C3CC3C3CCCC3CCC3C2CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s1;s5;s1;s8;s8;s5s9;s2s10;s11;s13s14;s4;s6;s7;s11s16;s3s9;s17;s18;s6;s6;s7;s7;s10;s10;s12;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s2;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9799.inp" -scrdir="/scratch/" chk=000182586.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 000182586 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 14 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 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 (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 1 1 2 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 21 21 21 22 22 22 4 6 7 9 13 41 42 20 5 16 8 12 17 23 24 18 25 26 10 11 12 20 13 27 28 14 19 29 15 30 15 31 32 33 34 19 35 21 36 37 22 38 39 40 43 44 45 46 47 48 1.5054 1.5375 1.5372 1.5207 1.4822 1.015 1.016 1.1554 1.4279 1.3766 1.3933 1.4647 1.5337 1.1147 1.1163 1.5337 1.1164 1.1147 1.4918 1.4293 1.3575 1.417 1.5481 1.1153 1.113 1.5025 1.3967 1.0873 1.5434 1.1233 1.53 1.1155 1.1129 1.1081 1.1075 1.4114 1.0895 1.5237 1.1105 1.1106 1.5237 1.1106 1.1105 1.0961 1.1013 1.0982 1.0972 1.1012 1.0972 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 13 13 41 1 1 5 4 4 8 1 1 1 17 17 23 1 1 1 18 18 25 5 5 10 1 1 12 8 8 8 13 13 27 8 8 14 5 5 9 2 2 2 10 10 15 11 11 11 15 15 31 13 13 13 14 14 33 4 4 19 6 6 6 21 21 36 7 7 7 22 22 38 11 11 16 17 17 17 43 43 44 18 18 18 46 46 47 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 6 7 9 7 9 9 41 42 42 5 16 16 8 12 12 17 23 24 23 24 24 18 25 26 25 26 26 10 11 11 12 20 20 13 27 28 27 28 28 14 19 19 9 29 29 10 15 30 15 30 30 15 31 32 31 32 32 14 33 34 33 34 34 19 35 35 21 36 37 36 37 37 22 38 39 38 39 39 16 40 40 43 44 45 44 45 45 46 47 48 47 48 48 111.6162 111.6513 102.171 109.2655 110.99 111.021 112.5851 111.799 107.7741 109.3407 128.0745 122.5848 120.5838 107.9205 131.4956 112.8698 108.2602 108.4881 110.0644 109.9396 107.0286 112.8657 108.4934 108.2703 109.9438 110.0648 107.012 120.3865 117.3307 122.2706 111.2404 118.6524 130.1072 113.2883 109.2632 111.7407 109.5994 108.0849 104.4841 120.8176 120.5187 118.65 109.3272 123.8871 126.7856 107.3879 114.371 107.7068 109.3608 108.7245 109.1469 113.7261 108.5792 110.4498 109.6273 109.1458 104.9409 110.3825 110.4244 110.5645 109.6892 110.2552 105.4161 116.6163 123.2479 120.1358 109.9374 110.8642 110.8097 109.6865 109.468 105.9966 109.9388 110.7986 110.8483 109.4709 109.6853 106.0212 122.3654 119.5847 118.0499 110.7655 112.6034 112.7473 106.2554 106.4518 107.6141 110.7807 112.7416 112.5993 106.4523 106.2616 107.6023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A94 A95 3 3 20 20 9 9 21 21 -1 -2 180.3169 estimate D2E/DX2|estimate D2E/DX2 180.5483 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 6 6 7 7 9 9 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 4 4 6 6 7 7 41 41 41 42 42 42 1 1 16 16 1 1 5 5 4 4 12 12 4 4 8 8 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 5 5 5 11 11 11 5 5 10 10 1 1 20 20 8 8 8 27 27 27 28 28 28 8 8 8 19 19 19 8 8 14 14 2 2 2 10 10 10 30 30 30 11 11 11 31 31 31 32 32 32 4 4 35 35 6 6 6 36 36 36 37 37 37 7 7 7 38 38 38 39 39 39 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 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 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 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 5 5 5 5 16 16 16 16 8 8 8 8 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 5 16 5 16 5 16 17 23 24 17 23 24 17 23 24 18 25 26 18 25 26 18 25 26 12 20 12 20 12 20 10 15 30 10 15 30 8 12 8 12 19 35 19 35 10 11 10 11 9 29 9 29 21 36 37 21 36 37 21 36 37 22 38 39 22 38 39 22 38 39 13 27 28 13 27 28 14 19 14 19 5 29 5 29 2 15 30 2 15 30 2 15 30 15 31 32 15 31 32 16 40 16 40 14 33 34 14 33 34 14 33 34 13 33 34 13 33 34 13 33 34 11 40 11 40 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 -118.5565 61.4769 118.818 -61.1487 0.1045 -179.8621 56.4708 -65.6199 178.5641 -179.5488 58.3606 -57.4555 -56.7906 -178.8813 65.3027 -56.4236 -178.5233 65.6721 179.6166 57.5168 -58.2878 56.8769 -65.2229 178.9725 -0.0915 179.9225 119.0121 -60.9738 -119.2504 60.7637 -75.5877 45.9618 167.4697 162.916 -75.5345 45.9734 179.8974 -0.0844 -0.1337 179.8844 -179.9169 0.0718 0.1204 -179.8908 178.7789 0.0219 -1.2441 179.9989 0.0247 -179.9624 -179.9544 0.0584 -179.1924 -57.7425 59.6678 -58.1217 63.3282 -179.2615 59.5339 -179.0162 -61.6059 179.2826 -59.5801 57.8438 -59.4366 61.7007 179.1245 58.2014 179.3387 -63.2374 163.0908 -74.4107 40.7142 -18.2152 104.2832 -140.5919 -178.5446 0.0926 2.7236 -178.6392 0.045 -179.9683 -179.9711 0.0156 172.017 47.3812 -71.709 49.7054 -74.9304 165.9794 -63.5961 171.7681 52.678 -17.6203 104.7113 -140.7296 163.7175 -73.9509 40.6082 -0.1062 179.9318 178.5601 -1.4019 176.7739 55.3147 -60.9597 -62.7671 175.7736 59.4992 56.0611 -65.3981 178.3275 47.531 169.4252 -74.917 -74.2207 47.6735 163.3313 171.3504 -66.7553 48.9024 -0.0014 179.9612 -179.9905 -0.0279 -179.7092 -60.8842 61.1203 58.1393 176.9643 -61.0313 -57.7676 61.0574 -176.9382 179.7387 -61.0834 60.8981 57.8081 176.986 -61.0325 -58.1294 61.0485 -176.97 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15155 LenP2D= 47762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.59D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00315 0.00320 0.00444 0.00446 0.00471 0.00537 0.00555 0.00579 0.00632 0.01105 0.01205 0.01315 0.01422 0.01464 0.01585 0.01678 0.01771 0.02032 0.02041 0.02140 0.02209 0.02652 0.03096 0.03387 0.03614 0.03869 0.03876 0.03952 0.04077 0.04489 0.04704 0.04808 0.04879 0.04937 0.05105 0.05248 0.05433 0.05446 0.05463 0.05672 0.05673 0.05789 0.05799 0.05980 0.06290 0.07709 0.07822 0.07892 0.08008 0.08086 0.08470 0.08567 0.08994 0.09586 0.09648 0.09968 0.11723 0.11806 0.11807 0.11886 0.12326 0.12337 0.14348 0.14594 0.15820 0.15933 0.16000 0.16000 0.16000 0.16000 0.16005 0.16026 0.16051 0.16201 0.17708 0.18974 0.19423 0.21843 0.21882 0.22070 0.22199 0.22584 0.23857 0.24139 0.24482 0.24981 0.25334 0.26031 0.27209 0.27775 0.28744 0.28764 0.29027 0.29108 0.29798 0.30014 0.30371 0.30962 0.31371 0.31433 0.31882 0.31938 0.31996 0.32032 0.32107 0.32131 0.32244 0.32299 0.32469 0.32538 0.32551 0.32602 0.32701 0.32805 0.32997 0.33396 0.33541 0.33881 0.33905 0.33992 0.34012 0.34110 0.34565 0.35064 0.35259 0.35317 0.36720 0.38383 0.42032 0.42932 0.44161 0.45032 0.45151 0.46705 0.48435 0.50850 1.11904 RFO step: Lambda=-5.88037821D-08. 1 2 0.00074481 0.00000038 0.00000022 0.00000001 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 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0.00019 0.00016 0.00020 -0.00018 -0.00018 -0.00016 -0.00021 -0.00021 -0.00018 -0.00014 -0.00013 -0.00011 0.00013 0.00011 0.00011 0.00009 0.00006 0.00007 0.00002 -0.00002 0.00006 0.00002 -0.00010 -0.00007 -0.00006 -0.00003 -0.00012 -0.00012 -0.00006 -0.00012 -0.00012 -0.00007 -0.00010 -0.00010 -0.00005 -0.00021 -0.00028 -0.00026 -0.00017 -0.00024 -0.00022 0.00002 -0.00001 -0.00002 -0.00005 -0.00002 -0.00003 -0.00005 -0.00001 -0.00002 -0.00004 -0.00007 -0.00008 -0.00011 0.00018 0.00019 0.00019 0.00022 0.00024 0.00023 0.00023 0.00025 0.00024 0.00001 0.00004 -0.00007 -0.00004 -0.00007 -0.00008 -0.00006 -0.00004 -0.00006 -0.00003 -0.00006 -0.00008 -0.00005 -0.00005 -0.00005 -0.00003 -0.00006 -0.00007 -0.00005 -0.00007 -0.00008 -0.00006 2.84042 2.96050 2.95896 2.87852 2.77403 1.93683 1.93305 2.26382 2.67708 2.63154 2.68396 2.75861 2.89870 2.08701 2.08758 2.89842 2.08735 2.08692 2.87041 2.70139 2.59298 2.67218 2.92777 2.10063 2.08911 2.88005 2.68725 2.06132 2.93627 2.09552 2.92020 2.09768 2.09009 2.08830 2.09615 2.68142 2.06773 2.92499 2.08811 2.08846 2.92502 2.08832 2.08824 2.07094 2.08382 2.08794 2.08852 2.08385 2.08846 2.08796 1.95485 1.95498 1.79110 1.89124 1.93391 1.93729 2.00946 2.01561 1.96448 1.91440 2.22049 2.14829 2.11244 1.88349 2.28725 1.99885 1.83731 1.84294 1.94159 1.93954 1.89696 1.99980 1.84334 1.83642 1.93953 1.94097 1.89713 2.11027 2.04195 2.13092 1.91851 2.06288 2.30179 1.99004 1.89690 1.94418 1.88192 1.89513 1.84946 2.10825 2.09589 2.07885 1.91727 2.20225 2.16366 1.89307 2.02125 1.86774 1.90438 1.89083 1.88274 1.97754 1.88732 1.91480 1.90155 1.93119 1.84621 1.93664 1.91418 1.90269 1.91379 1.92600 1.86930 2.02293 2.15517 2.10508 1.91218 1.92649 1.92580 1.91263 1.90739 1.87900 1.91237 1.92569 1.92693 1.90673 1.91222 1.87954 2.14483 2.06899 2.06936 1.91973 1.94833 1.94968 1.87656 1.87775 1.88889 1.91973 1.94972 1.94843 1.87770 1.87640 1.88895 3.13511 3.13094 -2.07219 1.07329 2.08180 -1.05590 0.00278 -3.13492 0.98692 -1.15127 3.12656 -3.13101 1.01398 -0.99138 -1.00162 -3.13980 1.13802 -1.00665 3.13603 1.13069 3.11136 0.97085 -1.03448 0.98403 -1.15648 3.12137 -0.00278 3.14089 2.08681 -1.05270 -2.09414 1.04953 -1.17695 0.97017 3.06976 2.76976 -1.36631 0.73329 3.14048 -0.00187 -0.00481 3.13603 3.14128 0.00198 0.00406 -3.13524 3.12923 -0.00152 -0.01142 3.14103 0.00002 -3.13996 3.14076 0.00078 -3.12736 -1.01965 1.05505 -1.04678 1.06093 3.13562 1.06944 -3.10604 -1.03134 3.11669 -1.06648 1.00908 -1.07892 1.02109 3.09666 1.03707 3.13709 -1.07053 2.85183 -1.33173 0.69950 -0.30117 1.79845 -2.45350 -3.11186 0.00815 0.04072 -3.12245 0.00181 -3.14135 3.14094 -0.00222 3.02325 0.80708 -1.23838 0.91526 -1.30091 2.93681 -1.08122 2.98578 0.94033 -0.31198 1.79770 -2.47980 2.85099 -1.32251 0.68316 -0.00922 3.13465 3.11116 -0.02817 3.05198 0.93499 -1.10658 -1.09005 3.07615 1.03458 0.96053 -1.15646 3.08516 0.83779 2.95501 -1.27314 -1.26383 0.85339 2.90842 2.99667 -1.16930 0.88573 0.00294 -3.14092 -3.14088 -0.00155 -3.13684 -1.05525 1.06241 1.03025 3.11183 -1.05369 -1.02487 1.05671 -3.10881 3.13020 -1.06908 1.04875 1.01867 3.10257 -1.06278 -1.03648 1.04742 -3.11793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.003447 0.000745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.047607e-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 1 1 1 1 2 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 21 21 21 22 22 22 4 6 7 9 13 41 42 20 5 16 8 12 17 23 24 18 25 26 10 11 12 20 13 27 28 14 19 29 15 30 15 31 32 33 34 19 35 21 36 37 22 38 39 40 43 44 45 46 47 48 1.503 1.5667 1.5659 1.5232 1.4679 1.0249 1.0229 1.198 1.4167 1.3926 1.4203 1.4598 1.5339 1.1044 1.1047 1.5338 1.1046 1.1043 1.519 1.4295 1.3721 1.414 1.5493 1.1116 1.1055 1.5241 1.4221 1.0908 1.5538 1.1089 1.5453 1.11 1.106 1.1051 1.1092 1.4189 1.0942 1.5479 1.105 1.1052 1.5479 1.1051 1.105 1.0959 1.1027 1.1049 1.1052 1.1027 1.1052 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 7 13 13 41 1 1 5 4 4 8 1 1 1 17 17 23 1 1 1 18 18 25 5 5 10 1 1 12 8 8 8 13 13 27 8 8 14 5 5 9 2 2 2 10 10 15 11 11 11 15 15 31 13 13 13 14 14 33 4 4 19 6 6 6 21 21 36 7 7 7 22 22 38 11 11 16 17 17 17 43 43 44 18 18 18 46 46 47 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 6 7 9 7 9 9 41 42 42 5 16 16 8 12 12 17 23 24 23 24 24 18 25 26 25 26 26 10 11 11 12 20 20 13 27 28 27 28 28 14 19 19 9 29 29 10 15 30 15 30 30 15 31 32 31 32 32 14 33 34 33 34 34 19 35 35 21 36 37 36 37 37 22 38 39 38 39 39 16 40 40 43 44 45 44 45 45 46 47 48 47 48 48 112.0073 112.0136 102.6193 108.3627 110.8033 110.9967 115.121 115.4738 112.5514 109.6907 127.2229 123.086 121.0352 107.9145 131.0503 114.5325 105.2712 105.5913 111.2442 111.1239 108.6854 114.5878 105.6141 105.2178 111.1242 111.2079 108.6961 120.9102 116.9948 122.092 109.9246 118.1906 131.8847 114.0189 108.6836 111.3938 107.8288 108.5828 105.9661 120.795 120.0851 119.1087 109.8506 126.1799 123.9695 108.4643 115.8095 107.01 109.1137 108.3387 107.8743 113.305 108.1356 109.7077 108.9536 110.6483 105.7796 110.9635 109.6731 109.0145 109.6509 110.3529 107.1031 115.9068 123.4792 120.6139 109.5646 110.379 110.3382 109.5851 109.2841 107.6584 109.5744 110.3318 110.4043 109.2465 109.562 107.6897 122.8899 118.544 118.5661 109.9944 111.6297 111.706 107.5192 107.5878 108.2265 109.9935 111.7087 111.6354 107.585 107.5105 108.2297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A94 3 20 9 21 -1 179.6359 -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 6 6 7 7 9 9 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 4 4 6 6 7 7 41 41 41 42 42 42 1 1 16 16 1 1 5 5 4 4 12 12 4 4 8 8 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 5 5 5 11 11 11 5 5 10 10 1 1 20 20 8 8 8 27 27 27 28 28 28 8 8 8 19 19 19 8 8 14 14 2 2 2 10 10 10 30 30 30 11 11 11 31 31 31 32 32 32 4 4 35 35 6 6 6 36 36 36 37 37 37 7 7 7 38 38 38 39 39 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 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 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 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 5 5 5 5 16 16 16 16 8 8 8 8 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 5 16 5 16 5 16 17 23 24 17 23 24 17 23 24 18 25 26 18 25 26 18 25 26 12 20 12 20 12 20 10 15 30 10 15 30 8 12 8 12 19 35 19 35 10 11 10 11 9 29 9 29 21 36 37 21 36 37 21 36 37 22 38 39 22 38 39 22 38 39 13 27 28 13 27 28 14 19 14 19 5 29 5 29 2 15 30 2 15 30 2 15 30 15 31 32 15 31 32 16 40 16 40 14 33 34 14 33 34 14 33 34 13 33 34 13 33 34 13 33 34 11 40 11 40 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 -118.7105 61.5067 119.2896 -60.4932 0.1739 -179.6089 56.5995 -65.9135 179.1906 -179.3354 58.1516 -56.7444 -57.3314 -179.8444 65.2597 -57.722 179.6357 64.7411 178.2168 55.5744 -59.3202 56.3312 -66.3112 178.7942 -0.1719 179.9494 119.5534 -60.3254 -119.9966 60.1246 -67.4307 55.5905 175.8878 158.7354 -78.2434 42.0538 179.928 -0.1188 -0.2785 179.6748 179.9911 0.1176 0.2352 -179.6383 179.2945 -0.0863 -0.6465 179.9727 0.005 -179.9006 179.9519 0.0463 -179.1948 -58.4299 60.439 -59.9811 60.7838 179.6527 61.2632 -177.9718 -59.1029 178.5838 -61.0944 57.8251 -61.8054 58.5164 177.4359 59.4278 179.7496 -61.3309 163.3904 -76.3089 40.0723 -17.261 103.0397 -140.5791 -178.2975 0.4683 2.3297 -178.9046 0.1095 -179.9824 179.966 -0.1259 173.2265 46.2488 -70.9505 52.4477 -74.5299 168.2708 -61.9436 171.0788 53.8795 -17.8629 103.0168 -142.0676 163.3594 -75.7608 39.1548 -0.5291 179.6025 178.2574 -1.611 174.8663 53.5725 -63.3994 -62.4547 176.2515 59.2796 55.0383 -66.2556 176.7725 47.9918 169.2987 -72.9563 -72.4249 48.882 166.6271 171.683 -67.0102 50.7349 0.1676 -179.964 -179.9549 -0.0866 -179.7235 -60.4566 60.8749 59.0312 178.2981 -60.3704 -58.7174 60.5494 -178.1191 179.3499 -61.2507 60.0909 58.3692 177.7685 -60.8898 -59.3819 60.0175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22339999999986 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0.26014 -0.3727 -1.1122 -4.6216 4.7681 -87.5838 -113.6415 -122.1847 0.3734 -12.3628 -3.2842 20.2196 -5.8382 -14.3814 0.3734 -12.3628 -3.2842 -162.9615 2.4091 -50.9612 37.6090 -12.2773 -52.6415 -17.8028 -11.3781 -5.7301 2.6712 -5244.2719 -1830.6873 -1636.3805 -28.2038 -275.0650 -5.3614 -15.7490 70.1940 -4.3844 -1244.2782 -1394.7021 -610.7641 -61.7846 -3.5088 43.3657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22339999999986 AuxInfo=1/0/N:21,22,17,18,14,19,15,16,6,7,10,12,20,11,13,9,8,5,4,3,2,1/E:(1,2)(3,4)(9,10)/CRV:6.3,8.3,12.3,13.2,14.3,16.3,17.3,18.3,19.3,20.1,22.4/rA:48N4NN1C3C3CCC3C3CC3C3CCCC3CCC3C2CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s1;s5;s1;s8;s8;s5s9;s2s10;s11;s13s14;s4;s6;s7;s11s16;s3s9;s17;s18;s6;s6;s7;s7;s10;s10;s12;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s2;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.375857 0.000000 3.586704 8.960433 0.000000 1.503037 6.268982 4.868118 0.000000 2.387661 5.000006 4.905464 1.416655 0.000000 1.566700 8.341219 3.876260 2.545286 3.513142 0.000000 1.565884 8.402617 3.877482 2.544697 3.517415 2.540129 0.000000 3.738853 3.824955 6.250720 2.469593 1.420305 4.758293 4.762952 0.000000 1.523242 6.851433 2.611960 2.362153 2.318189 2.543614 2.545895 3.707881 0.000000 4.933099 2.448610 6.790191 3.863428 2.557538 5.969361 5.969216 1.518965 4.493176 0.000000 4.287986 4.367239 7.308489 2.800191 2.429804 5.149448 5.152719 1.429511 4.698905 2.580305 0.000000 2.372256 5.488205 3.676809 2.325945 1.459760 3.487322 3.492753 2.621323 1.372146 3.165749 3.847929 0.000000 6.257447 1.467926 8.293920 5.027392 3.883600 7.166782 7.310092 2.573589 5.964148 1.549296 2.942556 4.663436 0.000000 5.811520 3.894409 8.749257 4.322937 3.843925 6.622097 6.640589 2.568472 6.154530 3.017317 1.524055 5.178414 2.553480 0.000000 6.570014 2.560274 9.068433 5.172940 4.315463 7.534679 7.417178 2.902751 6.581630 2.528033 2.564039 5.397734 1.553759 1.545324 0.000000 2.594344 6.648922 6.147992 1.392562 2.469820 3.225259 3.217159 2.909548 3.729402 4.428247 2.495415 3.664284 5.270403 3.869456 5.046226 0.000000 2.608271 7.904097 4.414719 3.066515 3.635252 1.533912 3.946712 4.675057 3.059823 5.717704 5.121299 3.615059 6.764109 6.464096 7.324187 3.724370 0.000000 2.608259 8.043788 4.395289 3.077318 3.650868 3.946999 1.533754 4.696055 3.054522 5.724726 5.145620 3.622002 7.081785 6.521447 7.089414 3.729462 5.206510 0.000000 3.827947 5.788408 7.242065 2.383119 2.787296 4.510533 4.505952 2.470591 4.682875 3.877521 1.422056 4.221148 4.356844 2.540399 3.863939 1.418943 4.707391 4.719471 0.000000 2.520887 7.951888 1.197954 3.702580 3.713643 3.072564 3.074192 5.074168 1.414050 5.699719 6.111095 2.544232 7.198148 7.556927 7.915695 5.017416 3.629588 3.614597 6.064195 0.000000 3.952277 9.237985 5.304955 4.485051 5.159633 2.517714 5.051506 6.119899 4.483677 7.156381 6.416788 5.140234 8.088130 7.671613 8.628303 4.890298 1.547854 6.458038 5.864506 4.774775 0.000000 3.951887 9.405665 5.301854 4.487463 5.171076 5.051406 2.517748 6.134817 4.486152 7.159454 6.430394 5.151403 8.465126 7.725408 8.325982 4.879885 6.457886 1.547866 5.860467 4.773835 7.550110 0.000000 2.141408 8.835548 4.842114 2.779464 4.017252 1.104373 2.683164 5.119706 3.456852 6.475936 5.214106 4.304334 7.561206 6.638141 7.725395 2.966524 2.190925 4.135682 4.302944 4.065308 2.774684 5.048282 0.000000 2.145969 9.153048 3.255294 3.453803 4.318220 1.104675 2.676102 5.653594 2.770144 6.772089 6.160233 3.974642 8.057150 7.653679 8.495535 4.226315 2.189640 4.113577 5.551454 2.756549 2.783539 5.038588 1.794892 0.000000 2.145486 9.213931 3.269459 3.453437 4.327346 2.666151 1.104557 5.662668 2.782376 6.780597 6.164281 3.989747 8.181800 7.670086 8.405056 4.215634 4.112498 2.189415 5.545185 2.771211 5.029415 2.788037 2.938682 2.328609 0.000000 2.139936 8.874691 4.851601 2.768071 4.009434 2.692361 1.104320 5.109505 3.457664 6.462053 5.200931 4.301985 7.672503 6.638219 7.601964 2.944469 4.136125 2.190289 4.282548 4.071674 5.057586 2.769654 2.363939 2.969143 1.794873 0.000000 5.215884 2.608895 6.823101 4.258217 2.961523 6.446680 6.028455 2.150509 4.665548 1.111599 3.176755 3.356075 2.165768 3.577361 2.863339 4.888390 6.401054 5.508676 4.405577 5.783399 7.900058 6.851801 6.972169 7.160676 6.828262 6.601376 0.000000 4.977605 2.695287 6.343999 4.147217 2.767122 5.882723 6.159151 2.180476 4.276875 1.105505 3.412290 2.927522 2.171194 3.951885 3.478897 4.935687 5.452083 6.048494 4.595512 5.332665 6.853257 7.542871 6.539673 6.597998 6.835699 6.760468 1.770266 0.000000 3.422560 5.088903 3.875324 3.378574 2.280516 4.450518 4.456544 3.042415 2.178369 3.042691 4.425920 1.090815 4.537422 5.574999 5.501254 4.669516 4.403004 4.408641 5.051015 2.929454 5.872844 5.885954 5.335759 4.831620 4.849858 5.334196 3.100785 2.533860 0.000000 6.393158 2.082483 8.478056 5.170805 4.122886 7.080185 7.597546 2.900369 6.160289 2.170474 3.137034 4.921589 1.108866 2.727356 2.168265 5.353722 6.464296 7.583401 4.443142 7.387743 7.660728 9.018566 7.460196 8.007391 8.437646 7.904728 3.069170 2.443403 4.847627 0.000000 6.231517 4.210521 9.193065 4.764364 4.359759 6.811513 7.203251 3.157797 6.617655 3.570834 2.146651 5.676983 2.889238 1.110039 2.175896 4.236345 6.441966 7.281222 2.927845 8.008294 7.500071 8.525050 6.793120 7.882037 8.196204 7.142640 4.337805 4.313972 6.077040 2.622322 0.000000 6.291990 4.736116 9.404818 4.797889 4.544178 7.129245 6.913613 3.394123 6.801437 3.957829 2.163999 5.930578 3.514866 1.106020 2.194700 4.098100 7.134448 6.706819 2.706188 8.209919 8.301464 7.747729 7.002507 8.161864 7.989866 6.780736 4.331650 4.959728 6.407218 3.778892 1.767257 0.000000 7.623164 2.788318 10.134129 6.203690 5.381292 8.519272 8.485535 3.962177 7.653109 3.490809 3.500707 6.457885 2.188939 2.181236 1.105080 5.974432 8.225080 8.169263 4.701107 8.984755 9.459227 9.374736 8.671323 9.505786 9.482650 8.623196 3.820861 4.326729 6.517224 2.539197 2.436236 2.575845 0.000000 6.657669 2.851198 9.058815 5.317409 4.456393 7.796288 7.312730 3.148527 6.629581 2.746380 2.934109 5.461634 2.183496 2.193357 1.109247 5.243712 7.778023 6.762362 4.148700 7.927954 9.162640 7.895000 7.992638 8.699578 8.310981 7.538521 2.637346 3.787384 5.535201 3.083970 3.091923 2.485548 1.781188 0.000000 2.919247 7.723109 6.482033 2.194913 3.475421 3.215994 3.199288 4.003525 4.304559 5.522300 3.480712 4.517624 6.328023 4.729318 6.009744 1.094213 3.925301 3.917821 2.189075 5.440044 4.836261 4.808914 2.600219 4.142065 4.120259 2.569584 5.960612 6.013384 5.572991 6.370978 5.017587 4.793655 6.885447 6.193112 0.000000 2.856442 7.176399 5.228005 2.729118 3.214120 2.180429 4.282945 3.991109 3.404297 5.077201 4.271201 3.579735 5.959526 5.521299 6.447146 3.155653 1.104965 5.397133 3.899572 4.293838 2.182527 6.721477 2.543357 3.104129 4.699697 4.367537 5.872980 4.911173 4.378709 5.584617 5.409581 6.207779 7.293296 6.989429 3.492538 0.000000 2.871458 7.587949 3.823866 3.425921 3.605200 2.180057 4.284343 4.676584 2.729409 5.474434 5.399044 3.205161 6.599048 6.721001 7.369969 4.365835 1.105159 5.390740 5.251896 3.105990 2.178786 6.720858 3.104929 2.530511 4.348568 4.722525 6.120807 5.016491 3.780244 6.317110 6.737168 7.501503 8.284582 7.806369 4.751657 1.784148 0.000000 2.876802 7.764423 3.789266 3.452143 3.643428 4.281733 2.179779 4.723650 2.730173 5.508497 5.447555 3.230645 6.960068 6.803816 7.158259 4.386210 5.394896 1.105083 5.283816 3.083119 6.717513 2.178254 4.719285 4.335485 2.526476 3.104324 5.180095 5.699482 3.804374 7.512591 7.589240 7.110418 8.255679 6.794068 4.756102 5.652270 5.351298 0.000000 2.852603 7.314771 5.198119 2.737014 3.216824 4.287291 2.180665 4.001662 3.384204 5.065821 4.294395 3.566504 6.311292 5.583769 6.158873 3.167230 5.394170 1.105035 3.916581 4.266651 6.726068 2.182292 4.382260 4.704242 3.104071 2.546563 4.830741 5.562779 4.360939 6.867701 6.407205 5.693349 7.217238 5.787625 3.497042 5.357216 5.635025 1.784499 0.000000 4.743684 6.399116 8.243942 3.378796 3.883104 5.277827 5.270078 3.453420 5.722443 4.748622 2.170841 5.315168 4.965177 2.712501 4.196772 2.168294 5.479369 5.487464 1.095891 7.081260 6.467741 6.456202 4.881355 6.323997 6.313006 4.857599 5.268388 5.530921 6.143416 4.996508 2.940465 2.501998 4.848857 4.505567 2.500282 4.630941 6.135989 6.163190 4.647315 0.000000 7.629256 1.024937 9.107762 6.558085 5.280135 8.736649 8.508072 4.154361 7.061602 2.775580 4.724827 5.703802 2.117249 4.275914 2.829236 6.965606 8.452521 7.967331 6.129043 8.124654 9.855169 9.245377 9.233898 9.505717 9.323775 9.018272 2.502522 3.146206 5.258402 2.984946 4.792998 4.971277 3.087032 2.712273 8.036641 7.782762 8.128083 7.635711 7.215982 6.742434 0.000000 8.240821 1.022926 9.856984 7.095228 5.869060 9.117161 9.319291 4.649691 7.752058 3.360784 5.028659 6.397134 2.119631 4.328777 2.993641 7.385724 8.571451 9.014208 6.433756 8.853833 9.828621 10.380791 9.584934 9.959344 10.138642 9.748940 3.623708 3.531994 5.999402 2.346492 4.445290 5.131465 2.844897 3.434952 8.438969 7.787166 8.266622 8.764049 8.267152 6.942638 1.703246 0.000000 4.779645 9.189789 5.950907 5.132457 5.602468 3.479223 6.014350 6.407168 5.126697 7.299202 6.718609 5.585477 8.098548 7.846379 8.741587 5.526381 2.186118 7.356026 6.313004 5.437053 1.102729 8.529551 3.787859 3.791430 6.034854 6.063095 8.134923 6.901062 6.190084 7.542061 7.544860 8.554288 9.495719 9.379410 5.581398 2.513120 2.506589 7.548899 7.555108 6.896010 9.891420 9.689698 0.000000 4.269202 10.012424 4.923091 5.102810 5.785020 2.788352 5.180853 6.880683 4.671967 7.879404 7.289305 5.534073 8.920549 8.609765 9.514831 5.639743 2.208495 6.626180 6.732573 4.634472 1.104899 7.607304 3.144040 2.598026 4.918889 5.263233 8.541009 7.513848 6.216609 8.549878 8.506519 9.237084 10.388607 9.985656 5.530355 3.111956 2.544096 6.819236 7.061925 7.375682 10.584327 10.644910 1.780549 0.000000 4.264604 9.706466 6.086010 4.667355 5.553704 2.793019 5.185900 6.437214 5.102117 7.611808 6.499543 5.764560 8.460117 7.710156 8.820662 4.766604 2.209688 6.637998 5.741023 5.508910 1.105208 7.614618 2.593382 3.165071 5.238773 4.952204 8.369217 7.447136 6.603238 8.024430 7.497952 8.221410 9.617315 9.363148 4.495902 2.548745 3.110225 7.065135 6.848123 6.179739 10.324483 10.278528 1.781579 1.790578 0.000000 4.779519 9.405714 5.933237 5.140953 5.619265 6.014351 3.479185 6.431686 5.124278 7.307349 6.746146 5.595731 8.575226 7.925185 8.376291 5.526060 7.355976 2.186131 6.321701 5.425372 8.529531 1.102746 6.058931 6.038836 3.793082 3.785503 6.842413 7.752762 6.200869 9.242834 8.818200 7.890945 9.401488 7.810773 5.564250 7.555059 7.547910 2.503743 2.515064 6.898413 9.127323 10.392736 9.474997 8.615076 8.628301 0.000000 4.263029 9.842052 6.094048 4.658273 5.549736 5.191887 2.796197 6.431479 5.102606 7.593947 6.490519 5.765401 8.796611 7.738247 8.499934 4.741307 6.637776 2.209710 5.716552 5.513781 7.621753 1.105177 4.949207 5.263804 3.176516 2.591464 7.369882 8.066349 6.605244 9.303211 8.495913 7.637084 9.507324 8.104029 4.455743 6.834234 7.068270 3.109736 2.546220 6.146413 9.721785 10.781785 8.631307 7.732566 7.525171 1.781537 0.000000 4.269760 10.182077 4.934759 5.105927 5.803762 5.174536 2.785595 6.902610 4.685664 7.895913 7.304461 5.558528 9.273666 8.661054 9.252141 5.625272 6.626124 2.208587 6.726019 4.647421 7.600304 1.104912 5.237774 4.922005 2.600094 3.132352 7.605223 8.159270 6.247319 9.787834 9.419070 8.747253 10.320525 8.855159 5.494693 7.057590 6.832060 2.545769 3.111928 7.359123 10.040233 11.168578 8.612331 7.496261 7.709620 1.780474 1.790600 0.000000 0.3980899 0.1698356 0.1634149 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= 263 263 263 263 263 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15107 LenP2D= 47463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.81D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 264 264 264 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -901.907388138860 -901.484401255003 0.422986883857 -902.115045306847 -0.630644051844 -902.341983398299 -0.226938091452 -902.330852646488 0.011130751811 -902.367382978857 -0.036530332369 -902.372513462838 -0.005130483981 -902.373179781507 -0.000666318668 -902.373248954898 -0.000069173391 -902.373257659213 -0.000008704315 -902.373302252165 -0.000044592953 -902.373301602570 0.000000649596 -902.373302860726 -0.000001258156 -902.373302926917 -0.000000066191 -902.373303011571 -0.000000084654 -902.373303020526 -0.000000008955 -902.373303020966 -0.000000000440 -902.373303020967 -0.000000000001 -902.373303020979 -0.000000000011 -902.373303021 19 8.981729089518e+02 -5.734375431963e+03 2.103212650781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46648450e-01 -4.37570296e-01 -1.81827157e+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 7 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 1 1 -0.001641076 -0.000461165 -0.002173167 0.003418472 0.008435773 -0.006695155 0.076951004 0.006907802 0.052450648 -0.003234280 0.002352490 0.017416504 0.024020906 -0.000580148 -0.006590555 0.009057846 0.012682664 -0.005594320 0.009086822 -0.013539789 -0.002377985 -0.006161469 -0.002037919 -0.006727692 0.012947978 0.000720075 0.005347533 -0.006728480 0.005552826 0.012717069 -0.004947610 0.001208808 0.008845614 -0.015511745 -0.000859077 -0.007166037 -0.001013607 -0.000278088 0.008796392 -0.011753928 -0.001559433 -0.012472467 -0.006943318 0.001934204 -0.000789237 0.006389201 -0.001057247 -0.009962440 -0.008621756 -0.001379819 0.005858448 -0.008538102 0.002743355 0.005230370 0.006085863 -0.001683844 -0.012317499 -0.075333068 -0.007020007 -0.053674483 0.002636342 0.011288889 -0.002109777 0.002855506 -0.011413304 0.000697893 -0.002892852 -0.003023006 0.006549241 -0.007310607 -0.003575838 0.000249796 -0.007345036 0.003441500 -0.000693258 -0.002972769 0.004486423 0.005619087 -0.003122714 0.001435956 -0.002462566 -0.001626209 -0.002088239 -0.003169266 0.003279313 0.000420217 0.003514937 -0.000181288 -0.008977362 0.002726993 0.000744790 -0.002318803 0.002255367 0.002865895 0.002922533 0.001243467 0.001426725 0.001754075 0.000598166 0.002563934 -0.000377223 0.002842962 0.002302106 -0.000362106 -0.002607845 0.003484665 -0.001116192 -0.000514068 0.002018134 -0.001226254 -0.002727616 0.002024054 0.000488144 -0.002868936 0.003384080 0.001000264 -0.000710053 -0.000928805 0.000010218 0.000788835 0.002503927 -0.013165613 0.004723409 -0.008279732 0.008927429 0.001172986 -0.001633953 0.000758289 0.000893063 0.004424945 -0.001211652 0.002134647 -0.000238446 -0.002133372 -0.005393107 -0.001648329 -0.000578886 0.001067758 -0.000257469 0.000757519 -0.005731812 0.004394139 0.001794935 0.001788152 0.076951004 0.012392653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -902.384554697485 -902.384568408098 -0.000013710613 -902.384568273235 0.000000134864 -902.384568436877 -0.000000163643 -902.384568454112 -0.000000017234 -902.384568457436 -0.000000003324 -902.384568457877 -0.000000000441 -902.384568457903 -0.000000000026 -902.384568457916 -0.000000000013 -902.384568458 9 8.975973504441e+02 -5.700539008714e+03 2.086775589263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.277640 -14.159986 -14.063899 -10.127749 -10.098935 -10.095737 -10.095576 -10.088498 -10.086858 -10.068381 -10.059554 -10.059429 -10.051264 -10.047914 -10.033703 -10.032226 -10.031866 -10.013796 -10.012092 -10.001145 -10.000793 -9.993297 -1.088562 -0.975713 -0.940182 -0.907045 -0.899749 -0.865248 -0.858954 -0.837196 -0.830480 -0.796841 -0.777083 -0.759956 -0.757464 -0.734998 -0.700828 -0.687693 -0.671337 -0.663049 -0.659371 -0.639074 -0.621150 -0.606079 -0.603933 -0.573519 -0.563969 -0.562290 -0.553915 -0.542562 -0.541387 -0.519413 -0.515868 -0.508675 -0.498129 -0.497376 -0.495347 -0.483540 -0.481801 -0.478438 -0.472420 -0.468107 -0.460126 -0.457489 -0.454691 -0.441444 -0.439776 -0.437347 -0.435881 -0.432126 -0.423649 -0.421160 -0.420318 -0.414186 -0.412247 -0.397790 -0.389222 -0.354331 -0.350556 -0.269680 -0.244707 -0.183571 -0.179443 -0.156217 -0.101258 -0.099763 -0.073347 -0.062251 -0.053101 -0.048098 -0.042023 -0.037927 -0.036219 -0.024645 -0.014453 -0.012455 -0.009195 -0.005146 0.002373 0.007774 0.008555 0.015405 0.018278 0.021472 0.026599 0.027781 0.031428 0.037762 0.048386 0.052383 0.054630 0.056096 0.061686 0.063477 0.067525 0.069297 0.070242 0.079996 0.082922 0.088212 0.088426 0.089606 0.094672 0.096290 0.100715 0.103138 0.107416 0.117413 0.123263 0.129729 0.135247 0.136919 0.138601 0.146402 0.160226 0.163124 0.168115 0.169607 0.173589 0.178746 0.181778 0.189283 0.194719 0.197656 0.212251 0.219434 0.223874 0.227265 0.228639 0.235987 0.243752 0.247832 0.249183 0.261341 0.266901 0.268923 0.272244 0.275880 0.285045 0.293113 0.295655 0.301590 0.306933 0.308399 0.309410 0.316915 0.332253 0.338768 0.352709 0.358823 0.363570 0.369049 0.372399 0.390448 0.394454 0.407157 0.414682 0.427910 0.435989 0.448139 0.452881 0.458680 0.480107 0.494128 0.506161 0.513382 0.525559 0.528730 0.532476 0.564276 0.569969 0.579295 0.595861 0.610165 0.649091 0.660730 0.685759 0.693929 0.702147 0.711747 0.730894 0.745530 0.764487 0.773373 0.786686 0.796700 0.815378 0.824474 0.835268 0.852186 0.861911 0.868190 0.870065 0.877690 0.895316 0.901284 0.903547 0.911826 0.922309 0.939271 0.949399 0.951495 0.965171 0.978483 0.987505 0.991523 1.003529 1.009837 1.031475 1.051163 1.052932 1.061447 1.080591 1.093822 1.099089 1.105036 1.113320 1.128360 1.136358 1.188391 1.193029 1.221805 1.224452 1.252001 1.277537 1.333095 1.335407 1.373247 1.471687 1.505864 22.181784 22.295437 22.386495 22.403531 22.429552 22.447621 22.482682 22.484085 22.497794 22.506797 22.512643 22.534427 22.536172 22.556387 22.573733 22.584479 22.593083 22.628805 22.696074 31.358609 31.388323 31.410098 22.048055 22.047811 22.048916 15.954872 15.952112 15.957285 15.957293 15.946283 15.952797 15.951049 15.953534 15.953412 15.954073 15.954243 15.960445 15.957505 15.957513 15.955444 15.956468 15.957248 15.957248 15.956928 1.746870 2.228199 1.531286 1.604200 1.639982 1.381794 1.611326 1.552915 1.577813 1.460643 1.612886 1.447999 1.517938 1.588754 1.489180 1.420459 1.437158 1.483412 1.336409 1.491098 1.359682 1.303177 1.224838 1.346746 1.301593 0.903143 1.266528 1.197713 1.327781 1.294969 1.153717 1.212374 1.135274 1.119476 1.180219 1.233537 1.152548 1.075189 1.302903 1.260927 1.266434 1.277504 1.373292 1.313442 1.490119 1.200783 1.954601 1.184151 1.222375 1.046232 1.149717 1.474728 1.191023 1.275762 1.269548 1.255748 1.351982 1.698042 1.539955 1.499017 1.970747 1.564781 2.000193 1.843231 1.334408 2.000869 1.578022 1.245802 1.514238 1.747343 1.254615 1.278583 1.216057 1.202806 1.521180 1.512193 1.091519 1.253416 1.349975 1.169668 1.237002 1.345011 1.278188 1.292928 1.389150 1.358336 1.200953 1.349051 1.300382 1.642570 1.272828 1.305882 1.383228 0.990776 0.959437 1.475991 1.344689 1.346388 1.385240 1.364280 1.346074 1.369706 1.306364 1.276142 1.673347 1.501066 1.508176 1.461069 1.581906 1.291385 1.109316 1.343607 1.269322 1.350117 1.673572 1.588155 1.504568 1.430475 1.488682 1.628800 1.535478 1.624078 1.355434 1.423179 1.652287 1.603488 1.410297 1.516477 1.851144 2.244969 1.714078 1.743497 1.899832 1.829555 2.006776 1.811476 1.688225 2.001331 1.740662 2.020287 1.604066 1.683092 1.802153 2.073288 2.349558 2.151180 2.246457 2.106780 2.081080 2.107421 2.014821 1.868672 2.190981 2.146802 2.266401 1.784201 1.873184 2.331982 2.704991 1.952740 2.143880 3.249545 1.930427 2.189456 2.259486 1.934470 2.083388 1.963559 2.134842 1.947595 2.024807 2.125067 2.362028 2.216157 2.746008 2.374827 2.479132 2.744237 3.160762 2.747730 3.047753 2.867126 2.907255 2.974300 2.965281 2.859778 2.762782 2.987674 3.053264 3.039446 3.043060 3.040679 3.066188 2.843967 3.099085 2.600540 3.000517 3.042478 2.566377 2.816987 2.852928 2.584993 2.594877 2.646433 2.674333 2.742331 2.558967 2.606752 2.727119 2.773436 2.769841 2.727999 2.705067 2.647825 2.821458 2.840821 3.142471 2.975326 3.110796 2.645026 2.959374 3.178691 3.279529 3.429668 2.926220 2.957454 3.253084 4.510389 57.404499 57.406044 57.410423 57.413135 57.418587 57.410781 57.399276 57.399609 57.409506 57.408101 57.408793 57.377554 57.384173 57.397648 57.385744 57.382608 57.397374 57.396549 57.394877 80.057344 80.065677 80.072644 8.975973504441D+02 PT5108.200S 2017-10-16T23:45:56.000+02:00 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 N 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 H H -0.341670 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|47 H 1S|2S|48 H 1S|2S 1.15950 0.83061 0.82079 0.91166 1.00221 1.00027 0.97433 0.19995 0.23285 0.23712 1.15925 0.83121 0.82728 0.76708 1.02447 1.02028 1.04867 0.29127 0.24556 0.35769 1.16054 0.82947 0.96324 0.80162 0.98346 0.82719 0.85743 0.15620 0.21073 0.16856 1.17433 0.81372 0.75728 0.35038 0.75637 0.86366 0.96297 -0.18529 0.22288 -0.09191 1.17428 0.81373 0.74934 0.46911 0.94248 0.81257 0.88279 -0.15210 0.22611 -0.09098 1.17445 0.81398 0.74177 0.66137 0.88371 0.79138 0.91401 0.14938 0.02560 0.19455 1.17445 0.81398 0.74177 0.66094 0.88067 0.75959 0.94939 0.15001 0.01675 0.20195 1.17440 0.81362 0.75251 0.49050 0.90899 0.73940 0.92362 -0.08989 0.18580 -0.03676 1.17429 0.81403 0.75163 0.31053 0.93810 0.90687 0.75164 -0.12561 0.23449 -0.20888 1.17425 0.81409 0.72292 0.65384 0.87732 0.92714 0.88019 0.10510 0.23237 0.15577 1.17442 0.81373 0.75599 0.47028 0.92476 0.73719 0.90710 -0.06019 0.20609 -0.22489 1.17441 0.81381 0.75583 0.66151 0.90992 0.71675 0.97086 0.12796 0.17475 0.19022 1.17437 0.81417 0.72668 0.56140 0.83064 0.92262 0.82553 0.04511 0.19058 0.03161 1.17423 0.81418 0.72058 0.66992 0.84547 0.93177 0.90893 0.09736 0.23535 0.16370 1.17430 0.81418 0.72242 0.63801 0.90504 0.90073 0.85353 0.20149 0.15599 0.06987 1.17431 0.81401 0.74688 0.57059 0.93458 0.77976 0.92581 0.15666 0.22435 0.09016 1.17425 0.81425 0.72223 0.63362 0.91189 0.82931 0.93323 0.14409 0.04399 0.16602 1.17425 0.81425 0.72219 0.63374 0.91375 0.83549 0.92519 0.14555 0.04463 0.16446 1.17440 0.81396 0.75308 0.60295 0.91022 0.74379 0.94938 0.06741 0.22359 0.15096 1.17446 0.81362 0.77810 0.27951 0.90696 0.81077 0.85540 0.19800 0.20514 0.22827 1.17423 0.81437 0.72266 0.70626 0.90852 0.88950 0.91253 0.18415 0.17045 0.18126 1.17423 0.81437 0.72267 0.70613 0.90772 0.87730 0.92550 0.18230 0.15488 0.19873 0.51207 0.23332 0.51015 0.21667 0.51021 0.21687 0.51213 0.23345 0.50694 0.25875 0.50979 0.23156 0.50408 0.18320 0.51703 0.24863 0.50780 0.24620 0.51045 0.24309 0.51231 0.25320 0.51180 0.27666 0.51088 0.22338 0.51157 0.25378 0.51171 0.25143 0.51175 0.25125 0.51155 0.25413 0.51155 0.22493 0.50007 0.23189 0.49915 0.20903 0.50730 0.24228 0.50830 0.26495 0.50885 0.27327 0.50732 0.24250 0.50886 0.27305 0.50829 0.26500 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 N 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 H H -0.369300 -0.572751 0.041577 0.375604 0.172677 -0.350207 -0.349492 0.137808 0.452905 -0.542995 0.295525 -0.496032 -0.122705 -0.561473 -0.435560 -0.417117 -0.372863 -0.373510 -0.389746 -0.250236 -0.663910 -0.663817 0.254609 0.273178 0.272919 0.254420 0.234313 0.258652 0.312721 0.234347 0.246003 0.246461 0.234490 0.211538 0.265741 0.234645 0.236861 0.237004 0.234320 0.263517 0.268036 0.291812 0.250417 0.226756 0.217880 0.250173 0.218096 0.226709 1.00000 -1.86745281e-01 -3.97022691e-01 -1.66672211e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4747 -1.0091 -4.2364 4.3807 -87.2025 -113.4651 -120.3374 -0.4733 -14.2343 -3.1156 19.7992 -6.4634 -13.3358 -0.4733 -14.2343 -3.1156 -163.4957 3.1061 -43.8389 40.9395 -6.4788 -42.8628 -26.4154 -10.9852 -6.2567 1.3789 -5440.7984 -1851.3411 -1627.0471 -61.2293 -314.1642 -2.2477 -19.8579 45.2018 -5.0011 -1276.9041 -1383.4637 -619.6637 -53.9069 -2.9117 44.5535 0 -902.3845685 4.604E-9 1.355E-5 14.7201989,-4.8053849,-9.9148141,-0.3519183,-10.5828254,-2.3163814 C01 [X(C19H26N3)] -0.0999973 -0.3719192 -1.656445 @ 0.000031856 -0.000011641 0.000021086 -0.000014810 -0.000034692 0.000011215 0.000015057 -0.000005066 -0.000013871 -0.000058627 0.000003254 -0.000044163 0.000000777 -0.000004550 -0.000006758 -0.000001128 -0.000026594 -0.000001668 0.000004489 0.000038146 -0.000013671 -0.000000143 0.000004845 -0.000000960 0.000031813 0.000001536 -0.000005882 0.000014561 -0.000000593 -0.000005342 0.000023253 -0.000002946 -0.000007158 -0.000000599 0.000000674 0.000023121 0.000034446 0.000004252 -0.000008866 0.000002813 -0.000007761 0.000013314 -0.000008265 -0.000025830 -0.000011175 0.000018111 0.000007254 -0.000001276 -0.000024447 0.000001972 0.000014881 -0.000023174 0.000002160 0.000015726 -0.000012606 0.000000090 0.000020447 -0.000022225 0.000015557 0.000031655 0.000002899 -0.000004104 -0.000010858 0.000007450 0.000003820 -0.000012752 -0.000002339 -0.000008961 -0.000021208 0.000016988 0.000001332 0.000012339 0.000015392 0.000004353 0.000007672 0.000002511 0.000003755 -0.000026455 -0.000000590 -0.000006840 0.000005575 0.000005098 0.000002753 0.000004273 0.000009502 -0.000002281 -0.000006228 0.000001225 0.000020954 -0.000006769 -0.000003908 0.000005233 0.000008823 -0.000005717 -0.000003912 -0.000001512 -0.000002733 -0.000006354 0.000001764 0.000001693 0.000007724 -0.000004963 -0.000015841 0.000001120 0.000005730 -0.000015516 0.000002362 -0.000005056 0.000000432 0.000004081 0.000002664 0.000001830 -0.000002488 0.000000967 -0.000011688 -0.000000899 -0.000005517 -0.000003310 -0.000000956 -0.000001211 -0.000004257 0.000004858 0.000012859 -0.000002024 0.000004828 0.000018767 -0.000000359 -0.000016642 -0.000001053 -0.000009422 0.000003726 -0.000005114 -0.000000868 0.000006167 0.000007570 0.000005951 0.000017132 -0.000008420 0.000002602 -0.000000048 0.000005881 -0.000006154 -0.000000779 -0.000008423 270.22339999999986 AuxInfo=1/0/N:21,22,17,18,14,19,15,16,6,7,10,12,20,11,13,9,8,5,4,3,2,1/E:(1,2)(3,4)(9,10)/CRV:6.3,8.3,12.3,13.2,14.3,16.3,17.3,18.3,19.3,20.1,22.4/rA:48N4NN1C3C3CCC3C3CC3C3CCCC3CCC3C2CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s1;s5;s1;s8;s8;s5s9;s2s10;s11;s13s14;s4;s6;s7;s11s16;s3s9;s17;s18;s6;s6;s7;s7;s10;s10;s12;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s2;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000182586 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H26N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22339999999986 1 1 AuxInfo=1/0/N:21,22,17,18,14,19,15,16,6,7,10,12,20,11,13,9,8,5,4,3,2,1/E:(1,2)(3,4)(9,10)/CRV:6.3,8.3,12.3,13.2,14.3,16.3,17.3,18.3,19.3,20.1,22.4/rA:48N4NN1C3C3CCC3C3CC3C3CCCC3CCC3C2CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s1;s5;s1;s8;s8;s5s9;s2s10;s11;s13s14;s4;s6;s7;s11s16;s3s9;s17;s18;s6;s6;s7;s7;s10;s10;s12;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s2;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10530.inp" -scrdir="/scratch/" chk=000182586-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 000182586 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 14 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 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 (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| 0.000234 0.000050 0.023906 0.006707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.258432e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1813.7815007326 272 632 272 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 48 48 48 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 0 0 270.22339999999986 AuxInfo=1/0/N:21,22,17,18,14,19,15,16,6,7,10,12,20,11,13,9,8,5,4,3,2,1/E:(1,2)(3,4)(9,10)/CRV:6.3,8.3,12.3,13.2,14.3,16.3,17.3,18.3,19.3,20.1,22.4/rA:48N4NN1C3C3CCC3C3CC3C3CCCC3CCC3C2CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s1;s5;s1;s8;s8;s5s9;s2s10;s11;s13s14;s4;s6;s7;s11s16;s3s9;s17;s18;s6;s6;s7;s7;s10;s10;s12;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s2;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.375858 0.000000 3.586704 8.960433 0.000000 1.503037 6.268982 4.868118 0.000000 2.387661 5.000007 4.905463 1.416655 0.000000 1.566700 8.341220 3.876260 2.545286 3.513142 0.000000 1.565884 8.402616 3.877482 2.544697 3.517415 2.540129 0.000000 3.738853 3.824956 6.250720 2.469593 1.420305 4.758293 4.762951 0.000000 1.523243 6.851433 2.611961 2.362153 2.318188 2.543615 2.545894 3.707880 0.000000 4.933099 2.448610 6.790191 3.863428 2.557539 5.969362 5.969216 1.518965 4.493175 0.000000 4.287987 4.367240 7.308489 2.800191 2.429804 5.149449 5.152719 1.429511 4.698905 2.580305 0.000000 2.372257 5.488205 3.676809 2.325945 1.459760 3.487323 3.492753 2.621322 1.372145 3.165749 3.847928 0.000000 6.257447 1.467926 8.293919 5.027392 3.883600 7.166782 7.310092 2.573589 5.964148 1.549296 2.942556 4.663435 0.000000 5.811520 3.894409 8.749256 4.322937 3.843925 6.622098 6.640589 2.568472 6.154530 3.017317 1.524055 5.178414 2.553480 0.000000 6.570014 2.560274 9.068433 5.172940 4.315463 7.534680 7.417178 2.902752 6.581629 2.528033 2.564039 5.397734 1.553759 1.545324 0.000000 2.594344 6.648921 6.147992 1.392561 2.469819 3.225260 3.217159 2.909547 3.729402 4.428246 2.495415 3.664284 5.270402 3.869456 5.046225 0.000000 2.608271 7.904096 4.414719 3.066515 3.635252 1.533912 3.946713 4.675057 3.059823 5.717704 5.121299 3.615059 6.764109 6.464096 7.324187 3.724370 0.000000 2.608259 8.043787 4.395289 3.077317 3.650867 3.946999 1.533754 4.696054 3.054521 5.724725 5.145619 3.622002 7.081784 6.521447 7.089414 3.729461 5.206510 0.000000 3.827947 5.788408 7.242065 2.383120 2.787296 4.510534 4.505952 2.470591 4.682875 3.877521 1.422056 4.221148 4.356844 2.540398 3.863939 1.418943 4.707391 4.719471 0.000000 2.520888 7.951888 1.197953 3.702580 3.713643 3.072565 3.074192 5.074168 1.414051 5.699719 6.111095 2.544233 7.198148 7.556928 7.915695 5.017417 3.629587 3.614598 6.064195 0.000000 3.952277 9.237986 5.304955 4.485051 5.159633 2.517714 5.051506 6.119900 4.483676 7.156381 6.416788 5.140234 8.088130 7.671613 8.628304 4.890299 1.547855 6.458037 5.864507 4.774775 0.000000 3.951887 9.405665 5.301854 4.487463 5.171076 5.051406 2.517748 6.134816 4.486152 7.159454 6.430394 5.151402 8.465126 7.725409 8.325982 4.879885 6.457886 1.547867 5.860467 4.773835 7.550109 0.000000 2.141407 8.835548 4.842114 2.779463 4.017251 1.104372 2.683164 5.119706 3.456851 6.475936 5.214105 4.304334 7.561206 6.638141 7.725395 2.966524 2.190925 4.135682 4.302944 4.065308 2.774683 5.048282 0.000000 2.145969 9.153048 3.255294 3.453803 4.318219 1.104674 2.676103 5.653593 2.770144 6.772089 6.160233 3.974641 8.057149 7.653678 8.495535 4.226315 2.189640 4.113577 5.551454 2.756548 2.783538 5.038588 1.794892 0.000000 2.145486 9.213931 3.269460 3.453437 4.327346 2.666152 1.104557 5.662668 2.782377 6.780597 6.164281 3.989748 8.181801 7.670086 8.405057 4.215634 4.112499 2.189415 5.545185 2.771212 5.029415 2.788037 2.938683 2.328610 0.000000 2.139936 8.874691 4.851601 2.768071 4.009434 2.692362 1.104320 5.109504 3.457664 6.462053 5.200931 4.301985 7.672503 6.638220 7.601965 2.944470 4.136126 2.190289 4.282548 4.071674 5.057587 2.769654 2.363939 2.969144 1.794873 0.000000 5.215884 2.608895 6.823100 4.258216 2.961523 6.446680 6.028454 2.150509 4.665548 1.111599 3.176755 3.356075 2.165768 3.577361 2.863339 4.888389 6.401054 5.508675 4.405576 5.783399 7.900058 6.851800 6.972168 7.160675 6.828262 6.601376 0.000000 4.977605 2.695287 6.343998 4.147217 2.767122 5.882724 6.159150 2.180477 4.276874 1.105506 3.412291 2.927522 2.171195 3.951886 3.478898 4.935686 5.452082 6.048493 4.595512 5.332664 6.853257 7.542871 6.539673 6.597997 6.835699 6.760468 1.770267 0.000000 3.422561 5.088902 3.875324 3.378575 2.280516 4.450519 4.456544 3.042415 2.178369 3.042691 4.425920 1.090816 4.537422 5.574999 5.501254 4.669516 4.403004 4.408641 5.051015 2.929455 5.872844 5.885954 5.335759 4.831620 4.849859 5.334196 3.100784 2.533859 0.000000 6.393158 2.082483 8.478055 5.170804 4.122886 7.080185 7.597545 2.900369 6.160288 2.170473 3.137034 4.921588 1.108865 2.727355 2.168265 5.353722 6.464295 7.583400 4.443142 7.387743 7.660728 9.018566 7.460195 8.007390 8.437646 7.904728 3.069170 2.443403 4.847626 0.000000 6.231517 4.210521 9.193065 4.764364 4.359759 6.811513 7.203251 3.157797 6.617654 3.570834 2.146650 5.676983 2.889238 1.110038 2.175896 4.236344 6.441966 7.281221 2.927844 8.008294 7.500072 8.525050 6.793119 7.882037 8.196203 7.142640 4.337805 4.313972 6.077040 2.622322 0.000000 6.291990 4.736116 9.404818 4.797890 4.544179 7.129246 6.913613 3.394123 6.801436 3.957829 2.163999 5.930578 3.514866 1.106020 2.194700 4.098099 7.134449 6.706818 2.706188 8.209919 8.301465 7.747729 7.002507 8.161864 7.989866 6.780736 4.331650 4.959728 6.407219 3.778892 1.767256 0.000000 7.623164 2.788318 10.134129 6.203690 5.381292 8.519272 8.485535 3.962177 7.653109 3.490808 3.500707 6.457884 2.188938 2.181236 1.105079 5.974431 8.225079 8.169262 4.701107 8.984755 9.459228 9.374736 8.671323 9.505785 9.482650 8.623196 3.820861 4.326730 6.517224 2.539197 2.436236 2.575845 0.000000 6.657670 2.851198 9.058815 5.317410 4.456393 7.796288 7.312730 3.148527 6.629581 2.746380 2.934109 5.461634 2.183497 2.193357 1.109247 5.243711 7.778023 6.762361 4.148700 7.927954 9.162640 7.894999 7.992637 8.699578 8.310981 7.538521 2.637346 3.787385 5.535201 3.083971 3.091922 2.485547 1.781188 0.000000 2.919246 7.723109 6.482034 2.194913 3.475421 3.215994 3.199288 4.003525 4.304559 5.522300 3.480712 4.517624 6.328023 4.729318 6.009745 1.094213 3.925302 3.917820 2.189076 5.440044 4.836262 4.808914 2.600219 4.142065 4.120259 2.569584 5.960612 6.013385 5.572992 6.370978 5.017587 4.793655 6.885447 6.193113 0.000000 2.856442 7.176400 5.228005 2.729117 3.214120 2.180429 4.282944 3.991109 3.404297 5.077202 4.271201 3.579736 5.959526 5.521299 6.447147 3.155653 1.104965 5.397132 3.899572 4.293839 2.182527 6.721477 2.543356 3.104129 4.699697 4.367538 5.872980 4.911173 4.378710 5.584617 5.409581 6.207780 7.293296 6.989429 3.492538 0.000000 2.871458 7.587949 3.823867 3.425921 3.605199 2.180057 4.284344 4.676584 2.729410 5.474435 5.399044 3.205161 6.599048 6.721001 7.369969 4.365835 1.105158 5.390739 5.251896 3.105991 2.178785 6.720858 3.104928 2.530510 4.348568 4.722525 6.120807 5.016491 3.780244 6.317110 6.737168 7.501503 8.284582 7.806370 4.751657 1.784148 0.000000 2.876802 7.764423 3.789267 3.452144 3.643428 4.281734 2.179779 4.723650 2.730173 5.508497 5.447555 3.230645 6.960068 6.803816 7.158259 4.386210 5.394896 1.105082 5.283816 3.083120 6.717513 2.178253 4.719285 4.335485 2.526476 3.104323 5.180095 5.699482 3.804375 7.512590 7.589240 7.110418 8.255679 6.794067 4.756102 5.652270 5.351298 0.000000 2.852602 7.314771 5.198119 2.737013 3.216824 4.287291 2.180665 4.001661 3.384203 5.065821 4.294394 3.566503 6.311292 5.583769 6.158873 3.167229 5.394170 1.105035 3.916581 4.266651 6.726068 2.182292 4.382260 4.704241 3.104070 2.546562 4.830740 5.562779 4.360939 6.867700 6.407204 5.693349 7.217238 5.787625 3.497042 5.357216 5.635025 1.784498 0.000000 4.743684 6.399116 8.243941 3.378795 3.883104 5.277827 5.270077 3.453420 5.722442 4.748621 2.170841 5.315167 4.965177 2.712501 4.196773 2.168293 5.479368 5.487463 1.095891 7.081260 6.467740 6.456202 4.881354 6.323997 6.313006 4.857598 5.268388 5.530921 6.143416 4.996507 2.940464 2.501998 4.848857 4.505567 2.500282 4.630940 6.135988 6.163190 4.647315 0.000000 7.629256 1.024937 9.107762 6.558085 5.280136 8.736650 8.508072 4.154361 7.061601 2.775580 4.724827 5.703801 2.117249 4.275914 2.829236 6.965605 8.452521 7.967331 6.129043 8.124654 9.855169 9.245377 9.233898 9.505717 9.323775 9.018271 2.502522 3.146207 5.258401 2.984946 4.792998 4.971278 3.087032 2.712274 8.036642 7.782762 8.128083 7.635711 7.215982 6.742434 0.000000 8.240822 1.022927 9.856984 7.095229 5.869061 9.117162 9.319291 4.649692 7.752058 3.360784 5.028659 6.397134 2.119632 4.328777 2.993641 7.385724 8.571451 9.014208 6.433756 8.853833 9.828622 10.380792 9.584934 9.959344 10.138642 9.748940 3.623709 3.531995 5.999402 2.346493 4.445290 5.131466 2.844897 3.434953 8.438970 7.787167 8.266622 8.764049 8.267152 6.942639 1.703247 0.000000 4.779645 9.189789 5.950907 5.132457 5.602468 3.479223 6.014350 6.407168 5.126697 7.299202 6.718609 5.585478 8.098547 7.846379 8.741587 5.526382 2.186118 7.356026 6.313004 5.437053 1.102729 8.529551 3.787859 3.791430 6.034855 6.063095 8.134923 6.901062 6.190084 7.542061 7.544860 8.554289 9.495719 9.379410 5.581398 2.513120 2.506588 7.548899 7.555108 6.896010 9.891420 9.689699 0.000000 4.269202 10.012424 4.923091 5.102810 5.785020 2.788352 5.180853 6.880683 4.671967 7.879405 7.289306 5.534073 8.920549 8.609766 9.514832 5.639744 2.208496 6.626180 6.732573 4.634471 1.104899 7.607304 3.144041 2.598026 4.918889 5.263234 8.541009 7.513848 6.216610 8.549878 8.506519 9.237085 10.388608 9.985657 5.530356 3.111957 2.544096 6.819236 7.061925 7.375682 10.584327 10.644910 1.780549 0.000000 4.264604 9.706466 6.086010 4.667355 5.553703 2.793018 5.185899 6.437213 5.102116 7.611809 6.499543 5.764559 8.460117 7.710156 8.820663 4.766605 2.209688 6.637997 5.741023 5.508910 1.105208 7.614617 2.593382 3.165070 5.238773 4.952204 8.369216 7.447136 6.603238 8.024430 7.497952 8.221410 9.617316 9.363148 4.495902 2.548745 3.110225 7.065134 6.848122 6.179739 10.324483 10.278528 1.781579 1.790578 0.000000 4.779519 9.405714 5.933238 5.140954 5.619265 6.014352 3.479186 6.431686 5.124278 7.307349 6.746146 5.595731 8.575226 7.925185 8.376291 5.526060 7.355976 2.186132 6.321702 5.425373 8.529532 1.102747 6.058932 6.038837 3.793082 3.785503 6.842413 7.752762 6.200870 9.242834 8.818200 7.890946 9.401488 7.810773 5.564251 7.555060 7.547911 2.503742 2.515065 6.898414 9.127323 10.392737 9.474998 8.615077 8.628301 0.000000 4.263029 9.842052 6.094048 4.658273 5.549736 5.191887 2.796197 6.431479 5.102606 7.593947 6.490519 5.765401 8.796611 7.738247 8.499934 4.741307 6.637776 2.209710 5.716553 5.513781 7.621752 1.105177 4.949208 5.263804 3.176515 2.591463 7.369882 8.066349 6.605245 9.303210 8.495912 7.637084 9.507324 8.104029 4.455743 6.834234 7.068270 3.109736 2.546221 6.146413 9.721785 10.781785 8.631307 7.732566 7.525170 1.781537 0.000000 4.269760 10.182077 4.934759 5.105927 5.803762 5.174536 2.785595 6.902610 4.685664 7.895913 7.304462 5.558528 9.273666 8.661054 9.252141 5.625272 6.626124 2.208588 6.726019 4.647421 7.600304 1.104912 5.237774 4.922005 2.600094 3.132351 7.605222 8.159270 6.247320 9.787834 9.419070 8.747253 10.320525 8.855159 5.494693 7.057589 6.832060 2.545769 3.111928 7.359123 10.040233 11.168579 8.612331 7.496261 7.709619 1.780474 1.790600 0.000000 C19H26N3(1+) 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 0 270.22339999999986 AuxInfo=1/0/N:21,22,17,18,14,19,15,16,6,7,10,12,20,11,13,9,8,5,4,3,2,1/E:(1,2)(3,4)(9,10)/CRV:6.3,8.3,12.3,13.2,14.3,16.3,17.3,18.3,19.3,20.1,22.4/rA:48N4NN1C3C3CCC3C3CC3C3CCCC3CCC3C2CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s1;s5;s1;s8;s8;s5s9;s2s10;s11;s13s14;s4;s6;s7;s11s16;s3s9;s17;s18;s6;s6;s7;s7;s10;s10;s12;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s2;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3980899 0.1698356 0.1634149 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= 17020 NPrTT= 85618 LenC2= 15107 LenP2D= 47463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.81D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 264 264 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -901.936030852342 -901.514691393899 0.421339458443 -902.122410189758 -0.607718795859 -902.332672121314 -0.210261931556 -902.318135706069 0.014536415245 -902.375379732069 -0.057244026000 -902.383715743540 -0.008336011471 -902.384536660288 -0.000820916747 -902.384649096319 -0.000112436032 -902.384665329967 -0.000016233648 -902.384569193235 0.000096136732 -902.384567912537 0.000001280698 -902.384569817115 -0.000001904578 -902.384569820148 -0.000000003033 -902.384569955619 -0.000000135471 -902.384569970124 -0.000000014506 -902.384569970648 -0.000000000523 -902.384569970712 -0.000000000064 -902.384569970763 -0.000000000051 -902.384569971 19 8.975973534720e+02 -5.700538893231e+03 2.086775469056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 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= 37128 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449789. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 1.19D+03 2.17D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 4.50D+02 4.36D+00. 144 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.83D+00 1.34D-01. 144 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 8.04D-04 3.92D-03. 74 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.72D-07 1.05D-04. 4 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.60D-11 4.91D-07. 1 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 3.28D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.68D-14 Solved reduced A of dimension 655 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.685 1.416 166.705 -23.546 -3.110 218.100 615.582 4.748 247.698 -93.164 -11.512 457.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5773.500S 2017-10-17T00:10:15.000+02:00 -14.27764 -14.15999 -14.06390 -10.12776 -10.09894 -10.09573 -10.09558 -10.08850 -10.08687 -10.06839 -10.05956 -10.05943 -10.05127 -10.04792 -10.03370 -10.03222 -10.03186 -10.01380 -10.01210 -10.00114 -10.00079 -9.99330 -1.08856 -0.97572 -0.94019 -0.90705 -0.89975 -0.86524 -0.85895 -0.83720 -0.83048 -0.79684 -0.77708 -0.75995 -0.75746 -0.73500 -0.70083 -0.68769 -0.67134 -0.66305 -0.65937 -0.63908 -0.62115 -0.60608 -0.60394 -0.57352 -0.56397 -0.56229 -0.55392 -0.54256 -0.54139 -0.51941 -0.51587 -0.50868 -0.49813 -0.49737 -0.49535 -0.48354 -0.48180 -0.47844 -0.47242 -0.46811 -0.46013 -0.45749 -0.45469 -0.44144 -0.43978 -0.43735 -0.43588 -0.43212 -0.42365 -0.42116 -0.42032 -0.41419 -0.41225 -0.39779 -0.38922 -0.35433 -0.35056 -0.26968 -0.24471 -0.18358 -0.17944 -0.15622 -0.10126 -0.09977 -0.07335 -0.06225 -0.05310 -0.04810 -0.04203 -0.03792 -0.03622 -0.02465 -0.01446 -0.01246 -0.00920 -0.00515 0.00237 0.00776 0.00856 0.01541 0.01828 0.02147 0.02660 0.02778 0.03143 0.03777 0.04838 0.05239 0.05463 0.05609 0.06168 0.06347 0.06753 0.06930 0.07024 0.08000 0.08292 0.08821 0.08842 0.08961 0.09467 0.09628 0.10071 0.10314 0.10741 0.11740 0.12326 0.12973 0.13523 0.13692 0.13859 0.14640 0.16023 0.16313 0.16810 0.16961 0.17358 0.17874 0.18177 0.18928 0.19471 0.19766 0.21224 0.21944 0.22389 0.22726 0.22864 0.23598 0.24374 0.24781 0.24917 0.26134 0.26690 0.26891 0.27224 0.27590 0.28503 0.29310 0.29565 0.30159 0.30695 0.30840 0.30940 0.31692 0.33225 0.33875 0.35271 0.35881 0.36357 0.36905 0.37240 0.39044 0.39445 0.40715 0.41467 0.42791 0.43598 0.44812 0.45287 0.45868 0.48010 0.49412 0.50617 0.51338 0.52555 0.52869 0.53247 0.56425 0.56996 0.57928 0.59584 0.61015 0.64910 0.66072 0.68576 0.69392 0.70216 0.71175 0.73089 0.74553 0.76449 0.77337 0.78669 0.79670 0.81538 0.82447 0.83527 0.85218 0.86190 0.86818 0.87006 0.87769 0.89531 0.90128 0.90355 0.91183 0.92229 0.93926 0.94940 0.95151 0.96517 0.97848 0.98751 0.99152 1.00353 1.00984 1.03147 1.05116 1.05294 1.06144 1.08059 1.09382 1.09908 1.10504 1.11331 1.12836 1.13630 1.18839 1.19303 1.22181 1.22444 1.25201 1.27753 1.33309 1.33539 1.37325 1.47166 1.50586 22.18178 22.29543 22.38650 22.40353 22.42955 22.44762 22.48268 22.48409 22.49779 22.50679 22.51264 22.53443 22.53617 22.55638 22.57373 22.58448 22.59308 22.62880 22.69607 31.35861 31.38833 31.41010 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 N 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 H H -0.369159 -0.572780 0.041573 0.375669 0.172486 -0.350251 -0.349496 0.137943 0.452670 -0.542989 0.295517 -0.495855 -0.122698 -0.561451 -0.435516 -0.417246 -0.372866 -0.373375 -0.389790 -0.250142 -0.663942 -0.663815 0.254599 0.273175 0.272894 0.254395 0.234332 0.258662 0.312717 0.234334 0.245983 0.246442 0.234492 0.211517 0.265791 0.234655 0.236878 0.236973 0.234287 0.263518 0.268033 0.291807 0.250420 0.226764 0.217885 0.250167 0.218091 0.226703 1.00000 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 N N N C C C C C C C C C C C C C C C C C C C -0.369159 -0.012941 0.041573 0.375669 0.172486 0.177522 0.177793 0.137943 0.452670 -0.049995 0.295517 -0.183138 0.111637 -0.069026 0.010494 -0.151455 0.098667 0.097884 -0.126272 -0.250142 0.031127 0.031147 1.00000 4.83178467e-03 2.65013330e-01 -1.67979046e+00 3.21684769e+02 1.41583749e+00 1.66704598e+02 -2.35457634e+01 -3.11010296e+00 2.18099928e+02 -6.4037 -3.9317 -0.0007 -0.0001 0.0005 7.8693 31.8348 54.4019 59.5721 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8242 54.3986 59.5645 64.5174 68.7536 81.8025 88.5689 89.4371 107.7017 119.7796 173.8396 188.6784 191.1903 209.2649 222.1085 227.1611 234.2227 250.3341 253.7504 297.7365 299.8450 312.0788 343.5553 350.1863 383.1814 387.9254 400.6561 428.2518 466.5705 497.8649 506.9720 526.7471 548.6454 560.8521 589.5878 614.3438 649.2536 678.0171 684.3163 716.5532 743.5341 748.1566 759.3744 783.5809 798.9648 827.8088 853.8333 863.7314 880.4686 883.9004 894.6550 922.5183 923.5654 930.7088 942.4910 963.4525 973.5939 984.9606 1021.5973 1033.6084 1039.1444 1048.9790 1093.6895 1115.9946 1119.0195 1126.0302 1132.8549 1134.9902 1144.3693 1146.2528 1149.0106 1177.1671 1192.3528 1214.3921 1220.5658 1241.9576 1242.7118 1261.9442 1275.3981 1279.0476 1289.6853 1295.9973 1302.2904 1310.9837 1322.1763 1325.4265 1332.9812 1339.3920 1345.7678 1383.2407 1389.3656 1404.0993 1405.2676 1408.8139 1432.2794 1439.0057 1448.7314 1454.5821 1468.7998 1473.1585 1475.6000 1475.7035 1476.7053 1483.2923 1483.9207 1488.2600 1490.8672 1581.2659 1598.0730 1621.3030 1643.6094 2172.7325 2954.2410 2968.6094 2979.4129 2991.9747 2992.3792 2996.7819 3007.0648 3008.2982 3020.3378 3025.8136 3034.5144 3039.0553 3058.7089 3059.4928 3060.6433 3085.5607 3087.5247 3099.3162 3102.4998 3102.5573 3103.6198 3140.2213 3160.7178 3209.8267 3467.0491 3597.8721 4.0215 3.3890 2.1454 1.9914 4.2784 1.9431 3.3181 3.5441 5.8630 3.5797 3.8069 2.4781 2.9166 1.8281 1.4541 1.1703 1.1450 2.3796 2.8428 3.5479 3.4471 3.1573 3.6198 3.9258 4.5880 4.6370 4.6607 2.4433 3.1343 3.4292 3.1502 4.0462 5.3836 1.6220 4.9456 3.7453 3.9215 4.5591 4.1815 3.4931 2.6622 2.0534 1.2410 1.5792 1.9842 1.6597 2.9370 3.1453 1.2070 1.7546 1.9190 1.5454 1.5995 1.6868 1.9399 1.4418 2.3117 3.4282 1.8157 2.7987 3.3157 3.5289 2.5654 2.2699 3.8189 2.2546 1.2279 1.4656 2.1506 2.0005 1.9539 1.8552 2.1976 1.3408 1.8185 1.2124 1.6077 1.5944 1.3588 1.6189 1.1541 1.1530 1.5739 1.3511 1.3976 1.2056 1.5418 1.3410 1.6174 1.3406 1.4365 4.0813 1.1899 1.2285 2.7267 1.4547 1.1691 1.0817 1.0990 1.1999 1.1492 1.1087 1.4665 1.0408 1.0420 1.0916 1.0994 7.9837 8.0691 7.9959 1.0966 12.5921 1.0674 1.0658 1.0677 1.0370 1.0370 1.0797 1.0594 1.0594 1.0579 1.0578 1.0946 1.0934 1.1024 1.1024 1.1007 1.1040 1.1031 1.1066 1.0993 1.0993 1.1069 1.0890 1.0974 1.0988 1.0455 1.0982 0.0024 0.0059 0.0045 0.0049 0.0119 0.0077 0.0153 0.0167 0.0401 0.0303 0.0678 0.0520 0.0628 0.0472 0.0423 0.0356 0.0370 0.0879 0.1078 0.1853 0.1826 0.1812 0.2517 0.2836 0.3969 0.4111 0.4408 0.2640 0.4020 0.5008 0.4770 0.6615 0.9548 0.3006 1.0129 0.8328 0.9739 1.2348 1.1537 1.0567 0.8672 0.6772 0.4216 0.5713 0.7463 0.6701 1.2615 1.3825 0.5513 0.8077 0.9050 0.7749 0.8038 0.8609 1.0153 0.7885 1.2910 1.9595 1.1165 1.7616 2.1095 2.2878 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