Gaussian 09 GINC-KIMIK2020 CBGUSER 000224245 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.17059999999992 0 1 AuxInfo=1/0/N:17,11,16,15,14,13,12,10,9,8,7,5,4,3,6,2,1/rA:49OCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s1s4;s5;s7;s8;s9;s6;s10;s12;s13;s14;s15;s16;s2;s3;s3;s5;s5;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20736.inp" -scrdir="/scratch/" chk=000224245.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 000224245 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 2 6 3 5 18 4 19 20 6 23 24 7 21 22 11 25 8 26 27 9 28 29 10 30 31 12 32 33 34 35 36 13 37 38 14 39 40 15 41 42 16 43 44 17 45 46 47 48 49 1.4509 1.4538 1.5414 1.5354 1.1099 1.5351 1.104 1.1016 1.5417 1.1035 1.102 1.5336 1.1075 1.1052 1.5235 1.1104 1.5337 1.1107 1.1064 1.5348 1.1072 1.1067 1.5346 1.1074 1.107 1.5347 1.1069 1.1071 1.0986 1.0931 1.0963 1.5347 1.107 1.1071 1.5347 1.1071 1.107 1.5345 1.1071 1.107 1.5352 1.1069 1.1069 1.5272 1.1076 1.1076 1.0959 1.0959 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 2 1 1 1 3 3 5 2 2 2 4 4 19 3 3 3 6 6 23 2 2 2 7 7 21 1 1 1 4 4 11 5 5 5 8 8 26 7 7 7 9 9 28 8 8 8 10 10 30 9 9 9 12 12 32 6 6 6 34 34 35 10 10 10 13 13 37 12 12 12 14 14 39 13 13 13 15 15 41 14 14 14 16 16 43 15 15 15 17 17 45 16 16 16 47 47 48 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 3 5 18 5 18 18 4 19 20 19 20 20 6 23 24 23 24 24 7 21 22 21 22 22 4 11 25 11 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 12 32 33 32 33 33 34 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 17 45 46 45 46 46 47 48 49 48 49 49 111.4469 106.8776 108.0915 103.7844 113.0911 112.7077 111.63 105.2644 110.494 112.4265 110.8003 111.7092 106.2363 105.4188 110.9454 111.5965 110.6784 112.0574 106.2391 111.0431 109.2458 109.9634 109.6966 110.3525 106.4258 107.2655 106.6982 104.3862 113.9595 112.4109 111.3942 111.6188 108.8504 110.0974 110.2819 110.0924 105.7258 111.3257 109.8271 109.9797 109.8103 109.9013 105.8512 111.4721 109.7835 109.8866 109.8984 109.9048 105.7361 111.4308 109.8769 109.846 109.8748 109.858 105.8005 110.2195 111.9884 111.4508 108.1755 106.3659 108.4248 111.4551 109.8656 109.8451 109.8807 109.8747 105.7626 111.4478 109.8617 109.8716 109.8574 109.8632 105.7835 111.4478 109.8474 109.8543 109.8776 109.8806 105.7772 111.4969 109.9505 109.9547 109.783 109.7858 105.7075 111.7264 109.8482 109.8512 109.7083 109.7101 105.8261 111.597 111.5998 111.1877 107.3673 107.4294 107.4323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 2 2 2 1 1 1 5 5 5 18 18 18 1 1 1 3 3 3 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 23 23 23 24 24 24 2 2 2 21 21 21 22 22 22 1 1 1 4 4 4 25 25 25 5 5 5 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 14 43 43 43 44 44 44 15 15 15 45 45 45 46 46 46 1 1 1 1 1 1 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 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 16 16 16 16 16 16 16 16 16 2 2 2 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 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 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 5 18 4 11 25 4 19 20 4 19 20 4 19 20 7 21 22 7 21 22 7 21 22 6 23 24 6 23 24 6 23 24 1 11 25 1 11 25 1 11 25 8 26 27 8 26 27 8 26 27 34 35 36 34 35 36 34 35 36 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 12 32 33 12 32 33 12 32 33 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 17 45 46 17 45 46 17 45 46 47 48 49 47 48 49 47 48 49 10.9221 -111.1021 130.2497 1.1413 -121.3526 120.6057 -18.4159 101.2519 -140.2474 100.4087 -139.9235 -21.4228 -131.799 -12.1312 106.3695 -63.0576 58.0616 174.5157 178.8229 -60.0579 56.3962 50.47 171.5892 -71.9567 18.7574 -101.0966 140.6375 -100.707 139.439 21.1732 141.0531 21.1991 -97.0668 -12.6931 105.1711 -126.8734 107.3371 -134.7987 -6.8432 -134.2747 -16.4106 111.545 177.1349 55.1764 -60.2838 56.2811 -65.6773 178.8625 -60.6642 177.3773 61.9171 -51.4502 -171.9285 66.4115 -169.6398 69.8819 -51.778 61.8855 -58.5928 179.7472 179.9517 -58.2112 57.8948 -58.9187 62.9184 179.0245 57.3675 179.2046 -64.6894 179.934 57.9174 -57.9702 58.0871 -63.9294 -179.8171 -57.9638 -179.9803 64.132 -179.9877 57.9891 -58.007 -58.0376 179.9392 63.9431 57.927 -64.0962 179.9077 -179.9887 -57.9494 57.9938 -57.9642 64.0751 -179.9817 58.0376 -179.9231 -63.98 -179.996 -57.9938 57.9877 57.9735 179.9757 -64.0428 -57.9955 64.0066 179.9882 -179.9958 57.9863 -57.9694 57.9995 -64.0183 -179.974 -57.9746 -179.9925 64.0518 -179.9971 -57.9949 57.9943 -57.9966 64.0056 179.9948 57.9917 179.9939 -64.017 179.9997 58.0086 -58.0048 57.9008 -64.0903 179.8963 -57.8942 -179.8853 64.1013 -60.069 60.0643 -179.9996 62.0025 -177.8642 -57.9281 177.8545 -62.0123 57.9239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 13861 NPrTT= 67614 LenC2= 10170 LenP2D= 31426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.15D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00240 0.00263 0.00300 0.00307 0.00307 0.00308 0.00309 0.00317 0.00323 0.00356 0.00407 0.00423 0.00521 0.02789 0.02905 0.03396 0.03401 0.03402 0.03405 0.03407 0.03409 0.03433 0.03469 0.03481 0.03787 0.04104 0.04269 0.04675 0.04713 0.04767 0.04768 0.04768 0.04769 0.04772 0.04786 0.04797 0.04852 0.04887 0.05036 0.05475 0.05490 0.05564 0.05572 0.05724 0.06496 0.06817 0.06905 0.07637 0.07805 0.08025 0.08337 0.08406 0.08409 0.08422 0.08437 0.08438 0.08439 0.08450 0.08450 0.08455 0.09870 0.12176 0.12257 0.12274 0.12284 0.12286 0.12292 0.12296 0.12298 0.12302 0.12438 0.15194 0.15769 0.15889 0.15990 0.16000 0.16019 0.16084 0.17033 0.18552 0.20385 0.21801 0.21901 0.21908 0.21909 0.21910 0.21911 0.21911 0.21949 0.23647 0.25033 0.25896 0.27212 0.28733 0.28948 0.28986 0.28992 0.28997 0.29000 0.29013 0.29063 0.29103 0.29520 0.29854 0.30129 0.30756 0.32188 0.32600 0.32618 0.32693 0.32854 0.32859 0.32883 0.32908 0.32909 0.32912 0.32914 0.32916 0.32918 0.32921 0.32922 0.32928 0.32932 0.32937 0.32953 0.32981 0.33011 0.33085 0.33291 0.33322 0.33491 0.33678 0.33782 0.33975 0.34140 0.34169 0.34202 0.34425 0.35345 0.36721 RFO step: Lambda=-8.78438873D-09. 1 2 3 0.00105497 0.00000111 0.00000000 0.00000258 0.00000252 0.00000252 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 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 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0.62794 -1.42997 2.74127 -1.43618 2.78910 0.67715 2.74105 0.68314 -1.42881 -0.53970 1.55746 -2.53939 1.51716 -2.66886 -0.48253 -2.65875 -0.56159 1.62475 3.13834 0.99863 -1.01849 1.01007 -1.12965 3.13642 -1.03591 3.10757 1.09044 -0.91248 -3.00389 1.17184 -2.96478 1.22700 -0.88045 1.11307 -0.97834 -3.08579 3.13068 -1.02278 1.00090 -1.02849 1.10124 3.12491 1.00550 3.13523 -1.12429 -3.12427 1.02505 -0.99418 1.02838 -1.10548 -3.12472 -0.99162 -3.12549 1.13846 3.14113 1.01107 -1.01021 -1.00979 -3.13985 1.12205 1.01124 -1.11882 -3.14010 -3.13035 -0.99958 1.02053 -1.00012 1.13065 -3.13242 1.02074 -3.13168 -1.11156 -3.14037 -1.00899 1.01204 1.01205 -3.13975 -1.11872 -1.00854 1.12284 -3.13931 -3.13772 1.01380 -1.00651 1.01397 -1.11770 -3.13801 -1.00678 -3.13844 1.12443 -3.14033 -1.00979 1.01252 -1.00895 1.12159 -3.13928 1.01160 -3.14104 -1.11873 -3.14119 1.00963 -1.00943 1.01013 -1.12224 -3.14130 -1.00922 -3.14158 1.12254 -1.04128 1.04514 -3.13981 1.08699 -3.10978 -1.01155 3.11409 -1.08268 1.01555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.005564 0.001055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.717169e-08 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 2 6 3 5 18 4 19 20 6 23 24 7 21 22 11 25 8 26 27 9 28 29 10 30 31 12 32 33 34 35 36 13 37 38 14 39 40 15 41 42 16 43 44 17 45 46 47 48 49 1.4958 1.4929 1.5494 1.5416 1.1082 1.5516 1.1051 1.1037 1.5486 1.1051 1.1036 1.5436 1.1091 1.1109 1.5384 1.1064 1.5446 1.107 1.1108 1.5454 1.1104 1.111 1.5452 1.11 1.1103 1.5454 1.1105 1.1103 1.1037 1.1067 1.1053 1.5453 1.1103 1.1103 1.5456 1.1103 1.1104 1.5453 1.1104 1.1104 1.546 1.1104 1.1104 1.5441 1.1093 1.1093 1.1065 1.1066 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 2 1 1 1 3 3 5 2 2 2 4 4 19 3 3 3 6 6 23 2 2 2 7 7 21 1 1 1 4 4 11 5 5 5 8 8 26 7 7 7 9 9 28 8 8 8 10 10 30 9 9 9 12 12 32 6 6 6 34 34 35 10 10 10 13 13 37 12 12 12 14 14 39 13 13 13 15 15 41 14 14 14 16 16 43 15 15 15 17 17 45 16 16 16 47 47 48 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 3 5 18 5 18 18 4 19 20 19 20 20 6 23 24 23 24 24 7 21 22 21 22 22 4 11 25 11 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 12 32 33 32 33 33 34 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 17 45 46 45 46 46 47 48 49 48 49 49 109.9597 105.3729 109.7173 106.1116 114.2119 111.7916 109.2531 103.4692 110.5708 112.0254 110.267 112.4407 108.0536 103.1206 110.3244 112.6249 110.4085 112.1387 108.1884 112.9826 109.1044 108.3467 109.6579 109.4726 107.0985 105.1355 109.6361 106.0194 114.1009 111.8 109.7296 113.1286 108.554 109.1238 110.1623 109.2427 106.4031 113.1937 109.3281 109.4632 109.2455 109.17 106.201 113.4549 109.1989 109.1833 109.3643 109.2031 106.1792 113.359 109.2385 109.2962 109.2219 109.2695 106.2067 109.922 110.7989 111.0274 108.431 107.9879 108.5869 113.4381 109.2212 109.2342 109.221 109.2834 106.1877 113.3713 109.2697 109.2548 109.2576 109.2378 106.1992 113.4366 109.2288 109.2372 109.2584 109.2327 106.1922 113.3655 109.3274 109.3408 109.1903 109.1728 106.1936 113.0346 109.1363 109.1292 109.5551 109.5315 106.2251 110.9661 110.9654 111.5778 107.5728 107.8 107.7866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 6 6 6 2 2 2 1 1 1 5 5 5 18 18 18 1 1 1 3 3 3 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 23 23 23 24 24 24 2 2 2 21 21 21 22 22 22 1 1 1 4 4 4 25 25 25 5 5 5 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 14 43 43 43 44 44 44 15 15 15 45 45 45 46 46 1 1 1 1 1 1 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 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 16 16 16 16 16 16 16 16 2 2 2 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 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 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 5 18 4 11 25 4 19 20 4 19 20 4 19 20 7 21 22 7 21 22 7 21 22 6 23 24 6 23 24 6 23 24 1 11 25 1 11 25 1 11 25 8 26 27 8 26 27 8 26 27 34 35 36 34 35 36 34 35 36 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 12 32 33 12 32 33 12 32 33 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 17 45 46 17 45 46 17 45 46 47 48 49 47 48 49 47 48 8.9145 -114.477 127.6106 13.8392 -109.2296 132.3885 -27.9141 90.142 -149.2677 92.5684 -149.3754 -28.7852 -142.7408 -24.6847 95.9056 -59.2345 63.0149 179.2899 -177.2642 -55.0147 61.2602 56.7058 178.9552 -64.7698 35.9355 -81.9797 157.0235 -82.3319 159.7528 38.7561 157.0089 39.0937 -81.903 -30.8087 89.3479 -145.3964 87.0475 -152.7959 -27.5401 -152.2267 -32.0701 93.1856 179.8055 57.2091 -58.3638 57.8665 -64.7299 179.6973 -59.3568 178.0468 62.474 -52.2704 -172.0983 67.151 -169.8711 70.301 -50.4497 63.7846 -56.0433 -176.794 179.361 -58.6132 57.3341 -58.9418 63.084 179.0313 57.5969 179.6228 -64.4299 -178.9975 58.7395 -56.9534 58.9305 -63.3325 -179.0254 -56.8069 -179.0699 65.2372 179.9733 57.9302 -57.8802 -57.8555 -179.8986 64.2909 57.9402 -64.1029 -179.9133 -179.3399 -57.2565 58.487 -57.2875 64.7958 -179.4606 58.4988 -179.4179 -63.6743 -179.9231 -57.8028 57.9931 57.9935 -179.8862 -64.0903 -57.7773 64.343 -179.8611 -179.7643 58.0997 -57.6552 58.1087 -64.0273 -179.7822 -57.671 -179.807 64.4381 -179.9225 -57.8508 58.0186 -57.803 64.2687 -179.8619 57.9659 -179.9624 -64.093 -179.9704 57.8536 -57.8296 57.8816 -64.2945 -179.9777 -57.8179 -179.994 64.3228 -59.6597 59.883 -179.8971 62.2816 -178.1757 -57.9558 178.4251 -62.0321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 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2.811844 4.250800 10.281876 12.471943 11.776508 9.469714 9.287894 11.956990 13.385678 11.755119 7.961163 7.722323 7.050004 6.808878 5.457164 5.156826 4.446827 4.790577 12.659790 13.862955 13.211552 2.580874 3.130170 3.095651 2.536858 1.775811 0.000000 11.909278 11.755969 12.980692 13.288621 10.397910 13.010445 9.216941 7.835696 6.697915 5.287918 14.275787 4.257073 2.813515 2.180985 1.110360 2.179781 2.803638 11.935897 13.867104 12.883062 10.358979 10.492260 12.725343 14.359580 12.730080 9.340554 9.459638 7.771236 7.939757 6.830440 7.043341 5.458156 5.176937 14.118931 15.079199 14.698628 4.789549 4.452187 2.587436 3.133263 2.537131 3.096108 0.000000 12.068486 11.738000 12.971831 13.480959 10.384766 13.274551 9.204503 7.831691 6.692335 5.288227 14.507634 4.255758 2.815062 2.181208 1.110427 2.179603 2.802887 11.785485 13.787746 12.813773 10.498707 10.327672 12.994010 14.561306 13.139498 9.492431 9.275906 7.971989 7.739182 7.049303 6.807495 5.164779 5.476429 14.378058 15.385513 14.804001 4.445231 4.790488 3.141203 2.585030 3.096530 2.535782 1.775855 0.000000 12.944774 12.952007 14.317940 14.634252 11.752340 14.127890 10.389413 9.209570 7.827109 6.690285 15.237455 5.281890 4.251778 2.809206 2.178316 1.109331 2.182111 13.000911 15.119559 14.372230 11.841700 11.958008 14.195547 15.726198 13.840231 10.360519 10.469132 9.308499 9.457590 7.752440 7.946228 7.038490 6.817034 14.908421 16.081614 15.668137 5.461252 5.163791 4.444668 4.785579 2.580056 3.133077 2.533482 3.093437 0.000000 13.090643 12.935081 14.309293 14.808382 11.740114 14.370662 10.377765 9.205577 7.821731 6.689977 15.454069 5.280255 4.252335 2.808910 2.178228 1.109336 2.181810 12.862417 15.046230 14.309603 11.963447 11.813377 14.436112 15.909857 14.216819 10.496915 10.302902 9.476061 9.289406 7.945187 7.737475 6.813155 7.046493 15.153213 16.368324 15.766300 5.161548 5.457363 4.787627 4.445841 3.130949 2.580677 3.093478 2.533344 1.774525 0.000000 14.478355 14.345235 15.587616 15.899831 13.000503 15.590497 11.793083 10.431310 9.246075 7.864778 16.830370 6.725809 5.318626 4.284200 2.843150 2.198058 1.106533 14.486597 16.461185 15.486647 12.975352 13.076067 15.334071 16.971285 15.287630 11.896998 11.978671 10.387625 10.506769 9.343516 9.496793 7.979489 7.793346 16.627388 17.635155 17.260796 7.073957 6.850021 5.203866 5.495326 4.474103 4.814723 2.616448 3.163513 2.549118 3.108198 0.000000 14.611054 14.331418 15.581383 16.062990 12.991156 15.813621 11.784281 10.429546 9.242953 7.866310 17.029171 6.725858 5.320888 4.285063 2.844898 2.198080 1.106573 14.363054 16.395088 15.430165 13.089178 12.945061 15.560336 17.144449 15.632900 12.018007 11.834084 10.540944 10.356710 9.506217 9.322939 7.782312 7.998117 16.849573 17.899888 17.351745 6.844771 7.076281 5.503638 5.202563 4.815380 4.473275 3.167228 2.617539 3.108397 2.547143 1.785578 0.000000 15.218930 15.096140 16.418261 16.816243 13.826832 16.418709 12.524189 11.253785 9.945099 8.675341 17.570688 7.363333 6.101334 4.782161 3.541004 2.205171 1.105733 15.120287 17.222923 16.371429 13.922935 13.902630 16.341731 17.907218 16.170126 12.616164 12.568327 11.359034 11.333182 10.026731 10.015736 8.789409 8.799611 17.290991 18.429637 17.953884 7.465504 7.466529 6.269806 6.267695 4.938911 4.940125 3.819891 3.820120 2.530114 2.531211 1.787488 1.787368 0.000000 2.0582330 0.0706105 0.0696099 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= 216 216 216 216 216 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 13861 NPrTT= 67614 LenC2= 10040 LenP2D= 31036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.13D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 216 216 216 216 216 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -702.639990562663 -702.803082509886 -0.163091947222 -703.131425285450 -0.328342775564 -703.130783538091 0.000641747359 -703.137515950565 -0.006732412475 -703.137606758461 -0.000090807896 -703.137613953140 -0.000007194679 -703.137520230506 0.000093722634 -703.137520353738 -0.000000123232 -703.137520360549 -0.000000006811 -703.137520376464 -0.000000015915 -703.137520376687 -0.000000000223 -703.137520376688 -0.000000000001 -703.137520376698 -0.000000000010 -703.137520377 14 6.997902882294e+02 -3.935058711553e+03 1.381185293074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675804. IVT= 185724 IEndB= 185724 NGot= 939524096 MDV= 561337113 LenX= 561337113 LenY= 561281916 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.99887268e-01 -5.05819785e-01 -2.03243005e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008269776 0.011920025 0.006302006 -0.005356099 -0.011100825 0.003261000 0.005711813 -0.006733140 0.010340003 0.004586665 -0.002540516 -0.012418028 0.000346309 0.000360807 0.006138449 0.003397026 0.008703387 -0.007251078 0.000819305 0.000538305 -0.005588443 0.001005173 0.004872818 0.004522180 -0.000110775 -0.004767333 -0.004683520 0.000347987 0.005299507 0.004618510 0.000723253 0.007047558 -0.000531193 -0.000293534 -0.005106800 -0.004627976 0.000245908 0.005160273 0.004515630 -0.000448255 -0.004884539 -0.004382718 -0.000978068 0.004763418 0.004017254 -0.001108849 -0.000321789 -0.000467759 -0.005628358 0.002205683 0.001122187 -0.002485821 -0.007783306 -0.000510758 0.000820026 0.001499776 0.000822453 -0.002347078 -0.000872623 -0.000254912 0.001526179 0.001007698 -0.001008985 -0.000693734 -0.002746329 0.002492263 -0.001801387 -0.000180291 -0.000689331 0.001026058 0.001951444 0.000449721 0.007551577 0.000541349 -0.002132282 -0.000080270 -0.002443631 -0.000757573 -0.000207002 -0.002018959 0.002294152 0.000188284 0.001261098 -0.001566994 -0.000589841 -0.002035940 0.001457135 0.000249973 0.001056191 -0.001494851 -0.000217540 -0.001404434 0.001616714 -0.000258128 -0.001526610 0.001568107 0.000205097 0.001307307 -0.001584690 -0.002662390 0.003255013 -0.000760715 0.006447033 0.001807597 -0.005923615 0.002257808 -0.004876291 0.004211713 -0.000221047 -0.001354751 0.001588081 0.000217328 0.001338295 -0.001551970 0.000234515 0.001314300 -0.001578510 -0.000211534 -0.001456669 0.001560600 0.000191611 0.001395679 -0.001543405 -0.000245098 -0.001318800 0.001584821 0.000227298 0.001382280 -0.001749260 -0.000269758 -0.001597069 0.001638566 0.000951571 0.000736642 -0.000887907 0.000713815 -0.000895617 0.000965772 0.001003671 0.000855800 -0.006755528 -0.000197478 -0.006663792 0.001827100 -0.006313461 0.003047804 0.001787587 0.012418028 0.003632447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -703.146914184604 -703.146926954301 -0.000012769698 -703.146926954587 -0.000000000286 -703.146927070013 -0.000000115426 -703.146927082302 -0.000000012289 -703.146927084459 -0.000000002157 -703.146927084526 -0.000000000067 -703.146927085 7 6.991858513891e+02 -3.907414318958e+03 1.367700451176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675804. IVT= 185724 IEndB= 185724 NGot= 939524096 MDV= 561337113 LenX= 561337113 LenY= 561281916 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.740419 -9.940104 -9.936443 -9.896276 -9.895954 -9.882992 -9.882562 -9.880033 -9.879751 -9.879582 -9.879082 -9.878868 -9.878544 -9.878174 -9.877981 -9.875245 -9.875198 -0.912099 -0.725496 -0.716972 -0.707269 -0.702091 -0.683234 -0.660323 -0.633773 -0.607111 -0.584489 -0.553673 -0.522163 -0.516779 -0.506929 -0.502031 -0.500420 -0.490498 -0.430495 -0.427106 -0.421640 -0.411586 -0.399714 -0.384934 -0.375963 -0.367558 -0.366321 -0.364387 -0.349675 -0.347922 -0.345825 -0.341255 -0.332252 -0.325133 -0.322838 -0.313613 -0.303254 -0.300472 -0.294583 -0.288773 -0.284803 -0.280965 -0.275466 -0.273058 -0.271869 -0.269233 -0.268166 -0.265403 -0.264491 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1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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|49 H 1S|2S 1.13243 0.85933 0.94679 0.91987 1.13723 1.05206 1.20542 0.36515 0.30464 0.37093 1.17451 0.81400 0.74483 0.55496 0.89631 0.70309 0.92340 0.01589 0.02226 0.17188 1.17430 0.81420 0.72539 0.64165 0.88074 0.90595 0.87625 0.13830 0.21935 0.12971 1.17431 0.81424 0.72721 0.62797 0.92268 0.84902 0.88950 0.26032 0.07243 0.14611 1.17431 0.81415 0.72709 0.61613 0.86444 0.88975 0.90303 0.05285 0.18116 0.20736 1.17452 0.81410 0.74972 0.52625 0.77022 0.90505 0.84547 0.06141 0.05743 0.10097 1.17429 0.81422 0.72293 0.61891 0.85328 0.90643 0.89843 0.03657 0.17110 0.16639 1.17431 0.81421 0.72322 0.61955 0.86149 0.88950 0.89956 0.05310 0.16264 0.18835 1.17431 0.81421 0.72355 0.61876 0.85917 0.89162 0.90033 0.05068 0.16880 0.18589 1.17431 0.81421 0.72346 0.61855 0.86032 0.88987 0.90038 0.05141 0.16652 0.18667 1.17426 0.81432 0.72932 0.67518 0.88905 0.91368 0.90578 0.17115 0.22580 0.20309 1.17431 0.81421 0.72356 0.61854 0.85967 0.89037 0.90075 0.05057 0.16697 0.18569 1.17431 0.81421 0.72359 0.61825 0.85988 0.88979 0.90086 0.05055 0.16531 0.18533 1.17431 0.81422 0.72389 0.61759 0.85996 0.88995 0.90093 0.04732 0.16392 0.18050 1.17432 0.81423 0.72489 0.61161 0.85919 0.88915 0.90058 0.04171 0.15890 0.17883 1.17431 0.81428 0.72450 0.60687 0.85319 0.89212 0.90312 0.04727 0.16373 0.17730 1.17427 0.81436 0.72500 0.68398 0.88224 0.90748 0.90851 0.16617 0.21578 0.21922 0.51936 0.26205 0.51528 0.26170 0.51339 0.26272 0.51346 0.27795 0.51262 0.29457 0.51522 0.25701 0.51316 0.26314 0.52017 0.25996 0.51127 0.25868 0.51367 0.30502 0.51408 0.29189 0.51404 0.29967 0.51380 0.28867 0.51395 0.29360 0.51396 0.29440 0.51399 0.29263 0.50906 0.25289 0.50907 0.28831 0.51101 0.27014 0.51390 0.29373 0.51387 0.29241 0.51384 0.29450 0.51382 0.29508 0.51366 0.29688 0.51368 0.29728 0.51358 0.29902 0.51355 0.29921 0.51419 0.29100 0.51420 0.29115 0.51098 0.27946 0.51098 0.27955 0.51145 0.27392 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.293845 -0.021142 -0.505831 -0.483787 -0.430274 -0.005142 -0.362545 -0.385930 -0.387320 -0.385689 -0.701642 -0.384642 -0.382080 -0.372588 -0.353404 -0.356700 -0.696995 0.218589 0.223018 0.223885 0.208590 0.192813 0.227763 0.223703 0.219876 0.230056 0.181318 0.194033 0.186286 0.197531 0.192454 0.191641 0.193381 0.238047 0.202614 0.218850 0.192366 0.193720 0.191662 0.191095 0.189457 0.189032 0.187405 0.187239 0.194814 0.194653 0.209554 0.209478 0.214634 0.00000 5.06417445e-01 -5.31792159e-01 -2.25265339e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2872 -1.3517 -0.5726 1.9524 -99.5844 -110.6469 -108.0900 -5.6285 -3.8916 -2.8882 6.5227 -4.5398 -1.9829 -5.6285 -3.8916 -2.8882 189.2562 -5.7214 -7.2282 15.6012 -16.7308 -16.6118 21.8200 -2.2727 -4.0788 -5.9299 -19497.3794 -628.5049 -342.5650 -147.6383 -296.1144 -55.4265 -12.0511 -112.2028 -5.8996 -3425.4984 -3336.0271 -172.5270 -79.5151 -53.3540 -24.0111 0 -703.1469271 8.893E-9 6.002E-6 4.8494846,-3.3752148,-1.4742698,-4.18462,-2.893309,-2.1473188 C01 [X(C16H32O1)] 0.5064174 -0.5317922 -0.2252653 @ 0.000005337 -0.000003232 -0.000015501 0.000003043 0.000012226 0.000000806 0.000006529 -0.000003547 0.000015279 -0.000013282 -0.000016790 -0.000007228 -0.000002624 0.000005951 -0.000002229 -0.000009187 -0.000001399 0.000000910 -0.000004631 0.000005523 0.000001149 0.000000084 -0.000003183 0.000006111 0.000000159 0.000004026 -0.000000475 -0.000000633 -0.000001227 0.000002323 0.000006070 0.000002372 -0.000000380 0.000000639 0.000004064 -0.000002607 -0.000000015 -0.000000016 -0.000000089 0.000001102 0.000003859 -0.000004265 0.000001107 0.000000481 -0.000002138 0.000000094 0.000004488 -0.000004681 0.000002289 0.000002342 -0.000002847 0.000001730 0.000002991 0.000005939 0.000001630 0.000012371 0.000007373 -0.000002011 -0.000003118 0.000012792 -0.000001209 -0.000009951 0.000001007 0.000003539 0.000002746 0.000015986 -0.000000186 -0.000019126 0.000006835 0.000001293 -0.000011575 0.000007575 -0.000004866 -0.000014543 -0.000005660 0.000001350 -0.000001205 -0.000001152 -0.000000995 0.000009781 0.000002613 0.000000631 -0.000006938 0.000002549 -0.000002726 -0.000000400 0.000012125 0.000001177 0.000001090 -0.000006474 -0.000000914 0.000009521 0.000000935 -0.000001377 0.000000085 0.000010210 0.000000556 -0.000006081 0.000001025 0.000002694 0.000000415 -0.000013052 -0.000001265 -0.000009415 -0.000009016 0.000001571 -0.000005880 0.000000580 -0.000001032 0.000009736 -0.000000460 0.000001151 0.000001622 -0.000008382 0.000000208 -0.000005074 -0.000000221 -0.000000642 0.000000268 0.000007802 0.000000795 0.000002614 -0.000010282 -0.000000465 0.000009921 -0.000002322 0.000000039 -0.000004286 -0.000001959 0.000000266 0.000001166 0.000005412 0.000001048 0.000003707 -0.000012733 0.000000237 0.000010467 -0.000005306 0.000000512 -0.000004241 -0.000005022 -0.000000102 0.000002231 0.000002889 0.000001282 0.000005164 -0.000005742 208.17059999999992 AuxInfo=1/0/N:17,11,16,15,14,13,12,10,9,8,7,5,4,3,6,2,1/rA:49OCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s1s4;s5;s7;s8;s9;s6;s10;s12;s13;s14;s15;s16;s2;s3;s3;s5;s5;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000224245 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C16H32O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:17,11,16,15,14,13,12,10,9,8,7,5,4,3,6,2,1/rA:49OCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s1s4;s5;s7;s8;s9;s6;s10;s12;s13;s14;s15;s16;s2;s3;s3;s5;s5;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3526.inp" -scrdir="/scratch/" chk=000224245-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 000224245 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000039 0.000010 0.022389 0.008017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.462092e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1137.3811060676 234 536 234 68 68 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 49 49 49 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 0 208.17059999999992 AuxInfo=1/0/N:17,11,16,15,14,13,12,10,9,8,7,5,4,3,6,2,1/rA:49OCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s1s4;s5;s7;s8;s9;s6;s10;s12;s13;s14;s15;s16;s2;s3;s3;s5;s5;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.495751 0.000000 2.422084 1.549358 0.000000 2.415440 2.434690 1.551561 0.000000 2.483851 1.541556 2.595371 3.303065 0.000000 1.492917 2.447571 2.428257 1.548621 3.484304 0.000000 2.995287 2.572439 3.969208 4.564473 1.543636 4.303062 0.000000 4.419797 3.954580 5.171972 5.697773 2.577176 5.594639 1.544634 0.000000 5.388924 5.152083 6.514582 7.007865 3.959992 6.664317 2.579657 1.545449 0.000000 6.808176 6.500946 7.755946 8.218246 5.161035 8.000183 3.964383 2.584022 1.545225 0.000000 2.477692 3.430814 3.256204 2.590456 4.751059 1.538372 5.470111 6.882246 7.839489 9.257566 0.000000 7.906349 7.734536 9.082979 9.531098 6.506833 9.152531 5.162173 3.966856 2.582585 1.545430 10.316962 0.000000 9.302847 9.067904 10.339665 10.771028 7.744668 10.493493 6.510791 5.167810 3.966472 2.583817 11.723325 1.545299 0.000000 10.457211 10.317283 11.658183 12.081799 9.074468 11.684449 7.745008 6.514053 5.165500 3.966966 12.838049 2.582937 1.545558 0.000000 11.835835 11.642159 12.923494 13.336298 10.328461 13.022506 9.078150 7.751708 6.513547 5.167736 14.231128 3.966786 2.583921 1.545321 0.000000 13.021095 12.900343 14.236634 14.644659 11.649357 14.235400 10.328144 9.082036 7.748697 6.514413 15.380082 5.166150 3.967420 2.583216 1.545975 0.000000 14.380919 14.213625 15.500754 15.900906 12.905697 15.563314 11.646602 10.329000 9.075338 7.745035 16.756164 6.508381 5.161219 3.962030 2.577300 1.544120 0.000000 2.094122 1.108192 2.214362 3.346561 2.175110 3.205567 2.789325 4.234899 5.255554 6.664901 3.814715 7.794798 9.176781 10.354287 11.719346 12.922909 14.270818 0.000000 2.933623 2.196553 1.105062 2.194617 3.486355 2.856103 4.731209 6.031962 7.298905 8.600539 3.147304 9.874651 11.174955 12.452987 13.752697 15.033080 16.325997 2.390096 0.000000 3.351421 2.213846 1.103661 2.220978 2.690444 3.398617 4.202198 5.163484 6.613409 7.710233 4.317271 9.120453 10.274970 11.660781 12.847529 14.217026 15.417014 2.821558 1.787502 0.000000 2.746994 2.173864 2.801486 3.037039 1.109107 3.373992 2.182846 2.810392 4.256432 5.291299 4.827426 6.699524 7.841045 9.221164 10.408208 11.770383 12.975103 3.088403 3.858814 2.798353 0.000000 3.435676 2.165323 2.838957 3.855116 1.110914 4.340780 2.181800 2.819938 4.255100 5.287328 5.531425 6.691350 7.828374 9.207104 10.390463 11.752414 12.954467 2.521592 3.632387 2.538175 1.785714 0.000000 2.897543 2.860303 2.195366 1.105082 3.204352 2.193847 4.476395 5.363278 6.728104 7.798748 3.492338 9.164365 10.310175 11.667007 12.851222 14.199630 15.399573 3.918682 3.088404 2.455116 2.584965 3.745403 0.000000 3.357324 3.405258 2.223228 1.103610 4.358681 2.214568 5.655916 6.785870 8.110021 9.308690 2.702992 10.631595 11.860166 13.179270 14.423749 15.739344 16.986738 4.185972 2.455561 2.744657 4.082930 4.801952 1.789003 0.000000 2.089165 3.233277 3.352314 2.212462 3.922912 1.106413 4.557638 5.685722 6.669142 7.930121 2.177135 9.038386 10.338726 11.503865 12.816467 14.012718 15.323043 4.074007 3.916871 4.194139 3.570232 4.883330 2.395739 2.803490 0.000000 2.604722 2.782284 4.220302 4.505288 2.166943 3.902824 1.106969 2.188605 2.828444 4.275198 5.020800 5.305523 6.718099 7.852492 9.237936 10.417550 11.779577 3.088320 4.963541 4.675367 2.530745 3.087229 4.446744 5.593550 3.974522 0.000000 3.347624 2.801858 4.265812 5.108119 2.177203 4.782993 1.110811 2.179621 2.805076 4.243754 5.726660 5.271256 6.676536 7.811357 9.191307 10.372340 11.730347 2.559741 4.815840 4.538997 3.096142 2.524118 5.215301 6.154312 5.199831 1.775884 0.000000 4.572917 4.246425 5.287016 5.553999 2.811850 5.528131 2.180423 1.110401 2.180067 2.820957 6.936449 4.260497 5.298134 6.703035 7.845210 9.223578 10.403473 4.773620 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2.179799 2.807466 4.251833 5.280250 6.689880 7.818332 6.785655 8.659400 7.654140 5.464650 5.163429 8.029424 9.520026 8.441845 4.802534 4.429969 3.149421 2.574427 3.096232 2.533788 0.000000 6.919981 6.690518 7.840295 8.128364 5.287570 7.965666 4.259080 2.813435 2.180479 1.110335 9.310848 2.180312 2.817626 4.258045 5.292400 6.698638 7.830835 7.027201 8.771850 7.760954 5.182419 5.477095 7.577791 9.197073 7.773804 4.475838 4.785316 2.594344 3.122193 2.538122 3.095411 1.776026 0.000000 2.665685 3.867848 4.069133 3.528365 5.129223 2.177579 5.552744 6.986659 7.751500 9.212159 1.103706 10.137968 11.589241 12.604122 14.039497 15.109595 16.524981 4.092431 3.970611 5.162929 5.291144 6.000729 4.336948 3.778146 2.537979 4.944417 5.724674 7.105049 7.659367 7.346489 7.860075 9.723968 9.316413 0.000000 3.442244 4.359186 3.919551 2.942011 5.608553 2.191007 6.414920 7.761851 8.758545 10.131907 1.106714 11.214534 12.589202 13.719935 15.089154 16.250249 17.607337 4.838581 3.796178 4.885672 5.527833 6.369128 3.744404 2.682210 2.502739 5.944233 6.756641 7.705306 8.333968 8.439395 8.997007 10.569992 10.101856 1.793144 0.000000 2.802166 3.343795 2.992507 2.792236 4.827093 2.192807 5.640838 7.112949 8.113322 9.558075 1.105268 10.640996 12.061575 13.190923 14.592917 15.751760 17.134081 3.489626 2.524766 4.035503 5.083872 5.439177 3.854821 2.792811 3.102178 5.364598 5.732199 7.292891 7.553179 7.944764 8.162415 9.881134 9.704609 1.786961 1.796167 0.000000 8.028620 7.799474 9.202746 9.787615 6.674810 9.369420 5.269107 4.250105 2.805609 2.179686 10.434984 1.110336 2.179569 2.811688 4.252860 5.283274 6.686403 7.701160 9.900871 9.269528 7.039882 6.803448 9.533232 10.889024 9.359907 5.469195 5.141568 4.790006 4.443332 3.126326 2.575983 2.538734 3.095483 10.211460 11.392890 10.670126 0.000000 7.783624 7.824163 9.214041 9.519840 6.694280 8.988483 5.288158 4.256959 2.815422 2.179826 10.106246 1.110296 2.180348 2.810964 4.255224 5.283823 6.688850 7.926160 10.009261 9.365135 6.829921 7.050924 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2.179930 1.110380 2.180106 2.810978 4.250711 10.455095 12.560974 11.853501 9.316239 9.472208 11.666091 13.167445 11.296847 7.780589 7.943186 6.823975 7.037772 5.172429 5.465400 4.786308 4.447140 12.365518 13.523260 13.094393 3.137684 2.583742 2.534197 3.095465 0.000000 10.547136 10.363966 11.749961 12.283026 9.194003 11.852289 7.814583 6.688812 5.278418 4.253235 12.929968 2.809381 2.180033 1.110372 2.179766 2.811844 4.250799 10.281876 12.471943 11.776508 9.469714 9.287894 11.956990 13.385678 11.755120 7.961163 7.722323 7.050004 6.808879 5.457165 5.156827 4.446827 4.790577 12.659791 13.862956 13.211553 2.580875 3.130170 3.095651 2.536858 1.775811 0.000000 11.909279 11.755969 12.980693 13.288621 10.397910 13.010445 9.216941 7.835697 6.697916 5.287918 14.275788 4.257074 2.813516 2.180986 1.110360 2.179781 2.803638 11.935897 13.867103 12.883062 10.358980 10.492260 12.725343 14.359580 12.730081 9.340554 9.459638 7.771236 7.939758 6.830441 7.043342 5.458156 5.176937 14.118931 15.079199 14.698629 4.789550 4.452188 2.587437 3.133263 2.537132 3.096108 0.000000 12.068487 11.738000 12.971831 13.480960 10.384766 13.274551 9.204503 7.831692 6.692335 5.288227 14.507634 4.255758 2.815062 2.181209 1.110427 2.179603 2.802887 11.785485 13.787745 12.813773 10.498707 10.327672 12.994009 14.561305 13.139498 9.492432 9.275906 7.971988 7.739182 7.049303 6.807495 5.164779 5.476429 14.378058 15.385513 14.804001 4.445232 4.790487 3.141204 2.585030 3.096530 2.535781 1.775855 0.000000 12.944775 12.952007 14.317940 14.634253 11.752340 14.127890 10.389413 9.209570 7.827110 6.690286 15.237455 5.281890 4.251779 2.809207 2.178317 1.109331 2.182112 13.000911 15.119559 14.372230 11.841700 11.958008 14.195548 15.726198 13.840232 10.360520 10.469132 9.308499 9.457591 7.752441 7.946228 7.038490 6.817035 14.908422 16.081615 15.668137 5.461252 5.163791 4.444669 4.785579 2.580057 3.133077 2.533483 3.093437 0.000000 13.090644 12.935081 14.309294 14.808383 11.740115 14.370662 10.377766 9.205577 7.821731 6.689977 15.454070 5.280256 4.252336 2.808910 2.178228 1.109336 2.181810 12.862417 15.046230 14.309603 11.963448 11.813377 14.436112 15.909857 14.216820 10.496916 10.302903 9.476061 9.289407 7.945187 7.737476 6.813155 7.046494 15.153213 16.368324 15.766301 5.161548 5.457363 4.787628 4.445842 3.130950 2.580677 3.093479 2.533344 1.774525 0.000000 14.478354 14.345234 15.587615 15.899831 13.000503 15.590497 11.793083 10.431310 9.246075 7.864777 16.830370 6.725809 5.318626 4.284200 2.843150 2.198058 1.106533 14.486596 16.461185 15.486646 12.975351 13.076066 15.334070 16.971284 15.287630 11.896998 11.978671 10.387625 10.506769 9.343515 9.496793 7.979488 7.793346 16.627387 17.635154 17.260796 7.073956 6.850021 5.203866 5.495326 4.474103 4.814722 2.616447 3.163512 2.549118 3.108198 0.000000 14.611055 14.331418 15.581383 16.062990 12.991156 15.813621 11.784281 10.429546 9.242953 7.866309 17.029172 6.725858 5.320888 4.285063 2.844898 2.198080 1.106572 14.363054 16.395088 15.430164 13.089178 12.945061 15.560336 17.144449 15.632900 12.018007 11.834084 10.540944 10.356711 9.506217 9.322940 7.782312 7.998117 16.849573 17.899888 17.351746 6.844771 7.076281 5.503638 5.202563 4.815381 4.473274 3.167228 2.617539 3.108397 2.547143 1.785577 0.000000 15.218931 15.096140 16.418260 16.816243 13.826832 16.418709 12.524189 11.253785 9.945099 8.675340 17.570688 7.363333 6.101334 4.782161 3.541004 2.205171 1.105733 15.120286 17.222923 16.371428 13.922935 13.902629 16.341731 17.907218 16.170126 12.616164 12.568327 11.359034 11.333183 10.026730 10.015736 8.789408 8.799610 17.290990 18.429637 17.953884 7.465504 7.466528 6.269806 6.267695 4.938911 4.940124 3.819891 3.820120 2.530114 2.531211 1.787488 1.787368 0.000000 C16H32O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:17,11,16,15,14,13,12,10,9,8,7,5,4,3,6,2,1/rA:49OCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s1s4;s5;s7;s8;s9;s6;s10;s12;s13;s14;s15;s16;s2;s3;s3;s5;s5;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0582332 0.0706105 0.0696099 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= 13861 NPrTT= 67614 LenC2= 10040 LenP2D= 31036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.13D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 216 216 216 216 216 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -702.674121848196 -702.828894950578 -0.154773102382 -703.139093201494 -0.310198250916 -703.137557829911 0.001535371583 -703.146534468993 -0.008976639082 -703.146638958124 -0.000104489132 -703.146647044022 -0.000008085898 -703.146939801148 -0.000292757126 -703.146939975601 -0.000000174453 -703.146939984137 -0.000000008535 -703.146940006615 -0.000000022479 -703.146940007297 -0.000000000682 -703.146940007430 -0.000000000132 -703.146940007418 0.000000000012 -703.146940007 14 6.991858095523e+02 -3.907414293285e+03 1.367700437658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676204. IVT= 186124 IEndB= 186124 NGot= 939524096 MDV= 561336713 LenX= 561336713 LenY= 561281516 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= 27495 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384504326. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 1.45D+02 2.45D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 9.20D+00 3.75D-01. 147 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 2.24D-02 1.22D-02. 146 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 3.25D-06 1.25D-04. 51 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.58D-10 7.92D-07. 3 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 7.33D-15 8.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 641 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.212 -3.005 155.526 -2.298 -0.293 147.181 266.140 -2.172 260.822 -5.452 4.489 257.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2758S Sat Dec 2 14:03:09 2017 -18.74042 -9.94010 -9.93644 -9.89628 -9.89595 -9.88299 -9.88256 -9.88003 -9.87975 -9.87958 -9.87908 -9.87887 -9.87854 -9.87817 -9.87798 -9.87525 -9.87520 -0.91210 -0.72550 -0.71697 -0.70727 -0.70209 -0.68323 -0.66032 -0.63377 -0.60711 -0.58449 -0.55367 -0.52216 -0.51678 -0.50693 -0.50203 -0.50042 -0.49050 -0.43050 -0.42711 -0.42164 -0.41159 -0.39971 -0.38493 -0.37596 -0.36756 -0.36632 -0.36439 -0.34968 -0.34792 -0.34583 -0.34126 -0.33225 -0.32513 -0.32284 -0.31361 -0.30325 -0.30047 -0.29458 -0.28877 -0.28480 -0.28097 -0.27547 -0.27306 -0.27187 -0.26923 -0.26817 -0.26540 -0.26449 -0.24831 -0.24301 -0.18568 0.06987 0.08709 0.09003 0.09313 0.09348 0.09565 0.09797 0.10448 0.11107 0.11411 0.12008 0.12361 0.12842 0.13658 0.13731 0.14461 0.14915 0.15174 0.15603 0.15942 0.16067 0.16476 0.17410 0.17464 0.17899 0.17982 0.18309 0.18662 0.19050 0.19371 0.19865 0.20068 0.20319 0.20430 0.20757 0.21005 0.21227 0.21886 0.22704 0.23377 0.23623 0.23968 0.24019 0.24220 0.25057 0.25526 0.25960 0.26412 0.27225 0.27776 0.28319 0.28871 0.29682 0.30649 0.31112 0.31320 0.31469 0.31586 0.31793 0.32709 0.33137 0.33885 0.34757 0.35533 0.35922 0.37030 0.37282 0.38364 0.38733 0.39418 0.39684 0.40322 0.41724 0.42993 0.43576 0.44133 0.44253 0.44887 0.46816 0.47307 0.48310 0.48513 0.49164 0.50055 0.51162 0.51901 0.52649 0.53226 0.54628 0.54933 0.55931 0.57208 0.58435 0.59536 0.64766 0.67083 0.76387 0.81176 0.83723 0.84450 0.84764 0.86819 0.90296 0.91947 0.93258 0.94028 0.95987 0.96231 0.97342 0.98005 0.98615 0.98909 1.00476 1.01266 1.02089 1.02796 1.03240 1.04478 1.04772 1.06986 1.08385 1.08795 1.09534 1.09986 1.11126 1.11824 1.12535 1.13884 1.15626 1.16863 1.17645 1.18035 1.18113 1.18416 1.19026 1.20103 1.20802 1.21730 1.24380 1.26147 1.29855 1.31795 1.34840 1.37156 1.37676 1.43632 1.50700 1.57646 1.78005 22.45558 22.49612 22.53269 22.56354 22.58565 22.60240 22.61864 22.63841 22.64350 22.65670 22.66667 22.67531 22.68892 22.69912 22.70126 22.70412 41.56703 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.293844 -0.021099 -0.505877 -0.483763 -0.430282 -0.005142 -0.362555 -0.385944 -0.387322 -0.385699 -0.701644 -0.384643 -0.382084 -0.372592 -0.353402 -0.356704 -0.696996 0.218579 0.223026 0.223890 0.208593 0.192813 0.227755 0.223709 0.219869 0.230059 0.181325 0.194041 0.186288 0.197531 0.192459 0.191642 0.193387 0.238042 0.202615 0.218847 0.192370 0.193719 0.191666 0.191094 0.189456 0.189036 0.187408 0.187237 0.194813 0.194655 0.209554 0.209479 0.214635 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 O C C C C C C C C C C C C C C C C -0.293844 0.197481 -0.058961 -0.032298 -0.028877 0.214727 0.048828 -0.005615 0.002668 -0.000671 -0.042140 0.001446 0.000676 0.005901 0.021243 0.032764 -0.063329 0.00000 -4.99266506e-01 -5.39825332e-01 2.22012263e-01 2.28212300e+02 -3.00482071e+00 1.55526449e+02 -2.29827438e+00 -2.92879608e-01 1.47181430e+02 -0.0014 -0.0005 0.0012 5.3125 7.0955 18.0241 24.5630 31.7692 41.4782 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7279 29.9961 37.7932 47.2853 51.8810 67.7417 74.3116 85.0690 108.4630 117.2458 120.2103 139.4655 146.7667 160.0485 162.1473 176.3334 231.0235 233.9681 235.2312 275.6703 321.8974 339.4157 376.0638 408.5707 417.9570 454.4645 489.3183 501.1058 640.6440 684.8013 720.6836 722.5252 727.5608 735.9910 751.0570 777.4019 801.9993 824.5255 852.7658 871.7602 879.4183 888.6150 921.0663 938.4319 959.8862 979.8551 983.5341 991.9697 1002.5973 1015.0743 1026.0604 1027.1778 1046.9888 1055.7530 1062.7409 1074.0733 1079.4490 1081.4042 1082.7686 1096.3876 1103.7875 1123.6707 1151.0540 1182.3369 1183.8525 1190.0105 1204.4673 1208.6471 1231.5505 1235.1698 1252.8992 1260.6425 1264.6056 1278.9136 1281.4909 1282.5345 1287.5476 1292.8191 1295.4270 1298.1647 1299.2320 1301.2482 1313.9880 1322.4713 1335.0837 1342.7942 1350.7884 1354.1592 1357.0539 1358.7390 1362.4953 1381.7596 1390.0027 1444.2571 1458.6865 1459.1984 1459.5220 1462.7549 1463.3500 1466.7664 1469.7494 1471.8685 1473.3750 1477.3858 1477.9058 1479.5386 1482.4677 1486.4362 1488.7408 2946.6584 2948.5208 2949.3321 2950.3931 2952.6065 2955.5515 2956.7916 2960.9707 2964.0178 2967.6740 2971.2365 2978.0104 2981.0032 2984.0918 2984.3949 2989.1794 2996.7732 3002.4461 3007.2653 3009.6735 3016.4762 3020.3894 3022.0907 3031.4481 3040.5644 3049.2588 3067.8787 3068.8991 3069.8141 3075.6654 3083.7483 3092.9115 4.0117 3.6291 2.2679 2.5042 3.2209 3.4871 1.7168 2.8998 1.7781 3.1620 2.6163 1.9802 2.4377 2.2484 2.2759 2.9536 1.3747 1.6306 1.1567 3.0299 3.0441 2.5872 2.3575 2.9072 2.8926 2.8575 2.8749 2.9488 2.2241 3.1490 1.0584 1.0744 1.1935 1.6192 1.4554 1.3746 1.7643 1.4394 1.9594 1.7985 1.8019 1.9025 1.3453 1.5479 2.3712 3.2914 1.3811 3.1662 3.0927 2.1336 1.2704 2.1023 2.7721 1.8421 2.1369 2.0768 2.0776 2.3280 2.1280 1.8378 1.5187 2.7312 1.9657 1.8588 1.5725 1.6591 1.4337 1.4359 1.3239 1.3710 1.3309 1.3008 1.3446 1.0274 1.2656 1.2238 1.0668 1.1288 1.3136 1.1171 1.2288 1.2370 1.3048 1.3343 1.3579 1.3826 1.4512 1.6930 1.6244 1.5946 1.5867 1.2398 1.2181 1.0856 1.0578 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