Gaussian 09 GINC-KIMIK2029 CBGUSER 000202366 EM64L-G09RevD.01 7-Nov-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 280.1967999999998 2 1 AuxInfo=1/0/N:9,10,11,12,13,14,19,20,21,22,7,8,15,16,17,18,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.2,18.2,19.4,20.4/rA:52OON4N4N2N2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s3;s3;s3;s4;s4;s4;s1s7;s2s8;s5;s6;s17;s17;s18s19;s18s20;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-400.inp" -scrdir="/scratch/" chk=000202366.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 000202366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 3 3 4 4 4 4 5 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 16 16 17 17 18 18 19 19 20 20 21 22 5 15 6 16 7 9 10 11 8 12 13 14 17 18 15 23 24 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 19 20 21 22 21 49 22 50 51 52 1.3942 1.4547 1.3942 1.4547 1.5293 1.5108 1.5158 1.5123 1.5293 1.5108 1.5159 1.5123 1.3107 1.3107 1.5341 1.1175 1.1224 1.5341 1.1175 1.1224 1.1072 1.1054 1.1104 1.1072 1.1083 1.1069 1.1072 1.1066 1.1085 1.1072 1.1054 1.1104 1.107 1.1072 1.1083 1.1085 1.1072 1.1066 1.1036 1.1146 1.1036 1.1147 1.4812 1.4787 1.4812 1.4787 1.3422 1.0946 1.3405 1.0958 1.0946 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 7 7 9 9 10 8 8 8 12 12 13 1 2 3 3 3 15 15 23 4 4 4 16 16 25 3 3 3 27 27 28 3 3 3 30 30 31 3 3 3 33 33 34 4 4 4 36 36 37 4 4 4 39 39 40 4 4 4 42 42 43 1 1 1 7 7 45 2 2 2 8 8 47 5 5 19 6 6 21 17 17 21 17 17 22 18 18 19 18 18 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 16 9 10 11 10 11 11 12 13 14 13 14 14 17 18 15 23 24 23 24 24 16 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 7 45 46 45 46 46 8 47 48 47 48 48 19 20 20 21 22 22 21 49 49 22 50 50 19 51 51 20 52 52 109.9582 109.959 110.7309 108.3627 110.3199 108.9346 109.6356 108.8113 110.73 108.3628 110.3217 108.9348 109.6352 108.8106 113.1267 113.1267 115.2794 108.7203 109.1495 109.7488 107.9381 105.5623 115.2793 108.7203 109.1491 109.7485 107.9392 105.5621 111.635 111.8794 111.9303 107.7658 105.7863 107.5255 112.072 111.7523 111.9109 106.6853 107.3346 106.7504 111.9199 112.0428 111.7518 107.3667 106.7882 106.6376 111.6351 111.8791 111.9293 107.7661 105.7876 107.5252 111.9107 112.0716 111.7527 107.3355 106.7496 106.6853 111.7512 111.9194 112.0422 106.7889 106.6376 107.368 109.5057 111.4959 100.0213 114.7368 111.0552 109.056 109.5084 111.4956 100.0206 114.7368 111.0529 109.0564 116.6709 126.2374 117.0917 116.671 126.2373 117.0917 121.4046 116.8279 121.7662 121.503 116.3658 122.1306 121.4047 116.8278 121.7661 121.503 116.3657 122.1307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 5 16 6 6 6 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 1 1 2 2 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 20 20 5 5 19 19 6 6 22 22 6 6 21 21 17 17 49 49 17 17 50 50 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 5 15 15 15 6 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 17 7 45 46 18 8 47 48 15 23 24 15 23 24 15 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 25 26 16 25 26 16 25 26 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 19 20 21 22 1 45 46 1 45 46 1 45 46 2 47 48 2 47 48 2 47 48 21 49 21 49 22 50 22 50 19 51 19 51 20 52 20 52 18 51 18 51 18 52 18 52 168.0123 90.8777 -37.192 -152.4015 168.0025 90.8852 -37.1865 -152.396 61.3203 -174.997 -60.3177 -179.2603 -55.5776 59.1017 -60.2337 63.4491 178.1284 57.0208 177.8855 -61.3508 -62.0539 58.8107 179.5744 178.9767 -60.1587 60.605 60.5122 -179.7939 -60.1278 -178.9453 -59.2514 60.4147 -59.4622 60.2317 179.8979 -56.9584 63.7088 -176.6788 -179.1597 -58.4925 61.1199 61.7948 -177.5379 -57.9256 61.3346 -174.9833 -60.3044 -179.2463 -55.5641 59.1147 -60.2194 63.4628 178.1416 57.0181 177.8831 -61.3545 -62.0562 58.8087 179.5711 178.9753 -60.1597 60.6027 -60.1209 60.52 -179.7861 60.4207 -178.9385 -59.2446 179.903 -59.4562 60.2377 -176.6707 -56.9503 63.7178 61.1283 -179.1513 -58.4832 -57.9167 61.8037 -177.5282 179.5787 -0.4754 179.5769 -0.4767 -115.4739 10.77 135.0031 121.3874 -112.3687 11.8645 6.8153 133.0592 -102.7077 -115.4636 10.7822 135.014 121.3981 -112.3561 11.8757 6.8258 133.0716 -102.6966 179.6133 0.0274 -0.3377 -179.9236 -179.7403 -0.0026 0.2055 179.9432 179.64 0.056 -0.3114 -179.8954 -179.7671 -0.0314 0.1792 179.9148 0.3985 179.9618 179.9638 -0.4728 -0.1408 -179.8611 -179.8632 0.4165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 92358 LenC2= 13436 LenP2D= 41032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.50D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00171 0.00231 0.00234 0.00256 0.00283 0.00361 0.00432 0.00450 0.00502 0.00698 0.01045 0.01214 0.01243 0.01640 0.01716 0.01843 0.01971 0.02035 0.02232 0.02279 0.02902 0.02910 0.03002 0.03573 0.03703 0.04087 0.04348 0.04488 0.04701 0.04813 0.04959 0.05021 0.05076 0.05396 0.05542 0.05702 0.05761 0.05773 0.05796 0.05801 0.05832 0.05848 0.05873 0.05890 0.05902 0.05947 0.05983 0.06052 0.06367 0.06823 0.09119 0.09313 0.11574 0.11948 0.12235 0.12956 0.13496 0.14102 0.14133 0.14774 0.14988 0.15106 0.15533 0.15681 0.15851 0.15919 0.15969 0.15987 0.15998 0.16000 0.16001 0.16001 0.16005 0.16006 0.16008 0.16019 0.16041 0.16052 0.16108 0.16148 0.16223 0.16373 0.16503 0.17301 0.22009 0.22071 0.22919 0.23383 0.23974 0.24883 0.25065 0.25400 0.25981 0.26557 0.27332 0.28437 0.28982 0.30039 0.30282 0.30778 0.30937 0.31196 0.31309 0.31341 0.31469 0.31501 0.31840 0.31887 0.32098 0.32177 0.32456 0.32581 0.32766 0.32770 0.32786 0.32794 0.32836 0.32876 0.32886 0.32899 0.32906 0.32913 0.32921 0.32942 0.32975 0.33003 0.33045 0.33088 0.33126 0.33370 0.33553 0.33626 0.34053 0.34160 0.34211 0.34287 0.34290 0.34594 0.35728 0.36738 0.38971 0.46146 0.46620 0.47333 0.50023 0.53238 0.57109 0.64559 0.65121 RFO step: Lambda=-1.35028359D-07. 1 2 3 0.00166687 0.00000128 0.00000000 0.00000090 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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 2.76917 2.78853 2.77034 2.78921 2.93407 2.89430 2.89624 2.88953 2.93374 2.89477 2.89647 2.88953 2.54390 2.54378 2.89851 2.08880 2.08552 2.89880 2.08873 2.08532 2.07978 2.08042 2.07441 2.08011 2.07967 2.08050 2.08100 2.07903 2.08050 2.08005 2.08044 2.07411 2.08042 2.08007 2.07975 2.08044 2.08089 2.07941 2.08286 2.08848 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1.91884 1.91495 1.91521 1.89133 1.90684 1.90077 1.91115 1.92121 1.93200 1.99470 1.90750 1.82935 1.98010 1.85453 1.88773 1.99569 1.90625 1.83067 1.97847 1.85476 1.88838 2.01127 2.20000 2.07191 2.01112 2.20018 2.07186 2.10611 2.06282 2.11424 2.10519 2.06873 2.10926 2.10603 2.06292 2.11422 2.10526 2.06866 2.10925 2.87841 1.80404 -0.43619 -2.45605 2.86878 1.80593 -0.43182 -2.45253 1.34817 -2.83041 -0.82251 -2.86582 -0.76121 1.24669 -0.77797 1.32664 -2.94864 1.00877 3.09384 -1.09611 -1.04746 1.03760 3.13084 -3.12567 -1.04060 1.05263 1.14206 -3.04768 -0.95651 -3.04662 -0.95318 1.13800 -0.96944 1.12401 -3.06800 -0.91589 1.19613 -2.99869 -3.05931 -0.94729 1.14107 1.15260 -3.01857 -0.93021 1.36669 -2.81298 -0.80424 -2.84887 -0.74537 1.26337 -0.76028 1.34323 -2.93122 1.02255 3.10740 -1.08070 -1.03280 1.05206 -3.13605 -3.11109 -1.02623 1.06885 -0.94604 1.15291 -3.03761 1.14517 -3.03906 -0.94639 -3.05945 -0.96050 1.13217 -3.00314 -0.92195 1.19022 1.13843 -3.06356 -0.95139 -0.93305 1.14815 -3.02287 3.12374 -0.02215 3.12368 -0.02427 -1.27669 0.92621 2.99807 2.91671 -1.16357 0.90829 0.85640 3.05930 -1.15202 -1.25339 0.94722 3.01910 2.93963 -1.14295 0.92893 0.87926 3.07987 -1.13144 3.13809 0.00191 0.00046 -3.13571 -3.13753 -0.00008 -0.00038 3.13707 3.13411 -0.00143 -0.00162 -3.13716 -3.13333 0.00256 0.00170 3.13759 0.00055 3.13591 3.13656 -0.01126 -0.00072 -3.13647 -3.13807 0.00937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000017 0.007837 0.001667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.543178e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 3 3 4 4 4 4 5 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 16 16 17 17 18 18 19 19 20 20 21 22 5 15 6 16 7 9 10 11 8 12 13 14 17 18 15 23 24 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 19 20 21 22 21 49 22 50 51 52 1.4654 1.4756 1.466 1.476 1.5526 1.5316 1.5326 1.5291 1.5525 1.5318 1.5327 1.5291 1.3462 1.3461 1.5338 1.1053 1.1036 1.534 1.1053 1.1035 1.1006 1.1009 1.0977 1.1007 1.1005 1.101 1.1012 1.1002 1.101 1.1007 1.1009 1.0976 1.1009 1.1007 1.1006 1.1009 1.1012 1.1004 1.1022 1.1052 1.1021 1.1051 1.4633 1.4641 1.4634 1.4641 1.3734 1.0941 1.3748 1.0929 1.094 1.0929 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 7 7 9 9 10 8 8 8 12 12 13 1 2 3 3 3 15 15 23 4 4 4 16 16 25 3 3 3 27 27 28 3 3 3 30 30 31 3 3 3 33 33 34 4 4 4 36 36 37 4 4 4 39 39 40 4 4 4 42 42 43 1 1 1 7 7 45 2 2 2 8 8 47 5 5 19 6 6 21 17 17 21 17 17 22 18 18 19 18 18 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 16 9 10 11 10 11 11 12 13 14 13 14 14 17 18 15 23 24 23 24 24 16 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 7 45 46 45 46 46 8 47 48 47 48 48 19 20 20 21 22 22 21 49 49 22 50 50 19 51 51 20 52 52 109.1459 109.0841 110.8877 107.4059 111.4159 108.6254 109.1694 109.2713 110.7433 107.4425 111.4869 108.6006 109.2598 109.2394 110.9258 110.9414 117.9476 106.004 106.1249 107.6261 110.4231 108.3211 117.8873 106.085 106.1175 107.5692 110.4645 108.3301 108.8982 108.3908 109.0185 109.8469 110.4589 110.1829 109.2843 109.0308 109.1305 109.7396 109.9269 109.709 109.3464 108.8864 108.3908 110.6532 109.5166 110.0068 108.9069 108.4413 109.0364 109.8048 110.3838 110.2255 109.1725 109.2539 109.0019 109.9505 109.7172 109.7247 108.3647 109.2562 108.9071 109.5073 110.0631 110.6994 114.2826 109.2934 104.8116 113.4516 106.2591 108.1624 114.3424 109.2272 104.8761 113.3667 106.273 108.1909 115.2373 126.0509 118.7113 115.2327 126.0557 118.7106 120.6717 118.1909 121.1367 120.618 118.5306 120.851 120.6649 118.1992 121.135 120.6235 118.5234 120.8523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 5 5 5 16 6 6 6 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 1 1 2 2 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 20 20 5 5 19 19 6 6 22 22 6 6 21 21 17 17 49 49 17 17 50 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 5 15 15 15 6 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 17 7 45 46 18 8 47 48 15 23 24 15 23 24 15 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 25 26 16 25 26 16 25 26 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 19 20 21 22 1 45 46 1 45 46 1 45 46 2 47 48 2 47 48 2 47 48 21 49 21 49 22 50 22 50 19 51 19 51 20 52 20 52 18 51 18 51 18 52 18 164.9573 103.381 -24.9727 -140.7057 164.3492 103.4153 -24.8144 -140.583 77.2887 -162.1293 -47.0843 -164.164 -43.582 71.4631 -44.528 76.054 -168.9009 57.8101 177.2814 -62.7727 -59.9968 59.4745 179.4204 -179.0677 -59.5965 60.3495 65.4582 -174.595 -54.7772 -174.5448 -54.5979 65.2198 -55.5378 64.409 -175.7732 -52.4848 68.5265 -171.8165 -175.2918 -54.2806 65.3764 66.0394 -172.9493 -53.2924 78.2885 -161.1792 -46.0906 -163.2535 -42.7212 72.3674 -43.5918 76.9405 -167.9709 58.4403 177.8953 -62.0671 -59.3122 60.1428 -179.8196 -178.3825 -58.9275 61.1101 -54.2439 66.0274 -174.0794 65.5879 -174.1408 -54.2476 -175.3291 -55.0578 64.8354 -172.0584 -52.8054 68.2201 65.2073 -175.5397 -54.5142 -53.4658 65.7873 -173.1873 178.9932 -1.2748 178.9608 -1.3828 -73.0863 53.1293 171.8443 167.1753 -66.6091 52.1059 49.1244 175.34 -65.945 -71.816 54.2845 172.9952 168.4246 -65.4749 53.2358 50.3736 176.4741 -64.8152 179.793 0.0982 0.0401 -179.6548 -179.7552 0.0098 -0.0316 179.7334 179.5784 -0.067 -0.1049 -179.7502 -179.5323 0.1394 0.1133 179.785 0.029 179.6639 179.7148 -0.6503 -0.0456 -179.7096 -179.8051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:9,10,11,12,13,14,19,20,21,22,7,8,15,16,17,18,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.2,18.2,19.4,20.4/rA:52OON4N4N2N2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s3;s3;s3;s4;s4;s4;s1s7;s2s8;s5;s6;s17;s17;s18s19;s18s20;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0080888 0.0673671 0.0659501 -14.23209 -10.16761 -10.16761 -10.16205 -10.16205 -10.15457 -10.15456 -10.15254 -10.15254 -10.14489 -10.14488 -10.12933 -10.12930 -10.09342 -10.09282 -10.09190 -10.09130 -1.21082 -1.21075 -1.15124 -1.15124 -1.01472 -1.00351 -0.93551 -0.91321 -0.89935 -0.89084 -0.89082 -0.88635 -0.88634 -0.87421 -0.82973 -0.81562 -0.78207 -0.76616 -0.75502 -0.73152 -0.71545 -0.69911 -0.69301 -0.68652 -0.68592 -0.67896 -0.67842 -0.66676 -0.65633 -0.64173 -0.62901 -0.61127 -0.60517 -0.59822 -0.58709 -0.58555 -0.58122 -0.57948 -0.57108 -0.57023 -0.56702 -0.56508 -0.56465 -0.56421 -0.56251 -0.56179 -0.55691 -0.55575 -0.55434 -0.55200 -0.54681 -0.54578 -0.53027 -0.52932 -0.51933 -0.48793 -0.47778 -0.43346 -0.42394 -0.41529 -0.41000 -0.37011 -0.29141 -0.20840 -0.18867 -0.18581 -0.17903 -0.16127 -0.15903 -0.14043 -0.14033 -0.13876 -0.13798 -0.13098 -0.13081 -0.12780 -0.12758 -0.11092 -0.11049 -0.09725 -0.09629 -0.08690 -0.08550 -0.07434 -0.07200 -0.07126 -0.06768 -0.06679 -0.06104 -0.06052 -0.05513 -0.05199 -0.05127 -0.04520 -0.04340 -0.02772 -0.02447 -0.02229 -0.02136 -0.01691 -0.00622 -0.00465 -0.00299 -0.00063 0.00313 0.01349 0.02250 0.02524 0.02717 0.03516 0.03524 0.04217 0.04328 0.06114 0.06634 0.06648 0.06874 0.07721 0.08824 0.09564 0.09700 0.09862 0.09979 0.10040 0.10645 0.10685 0.11091 0.12204 0.12454 0.13525 0.13945 0.14532 0.14933 0.15340 0.15924 0.16240 0.16437 0.17206 0.17723 0.17901 0.17961 0.18689 0.18853 0.19993 0.20167 0.21197 0.21488 0.21527 0.22194 0.23051 0.23234 0.24020 0.24524 0.25238 0.26247 0.27919 0.28636 0.28925 0.30062 0.31209 0.33563 0.36796 0.39184 0.40087 0.41323 0.42028 0.42381 0.44304 0.44388 0.44656 0.45522 0.49267 0.49605 0.51592 0.52686 0.54209 0.54788 0.57719 0.58309 0.59882 0.60587 0.62546 0.64144 0.67622 0.68926 0.70930 0.71182 0.72138 0.72358 0.72773 0.73411 0.75086 0.76173 0.76733 0.77123 0.77837 0.78241 0.81107 0.83116 0.83851 0.84716 0.85291 0.85530 0.85773 0.86144 0.88125 0.89652 0.89935 0.90185 0.91967 0.91994 0.93953 0.94130 0.94761 0.94939 0.97975 0.98879 0.99759 1.00451 1.04562 1.04707 1.05353 1.06084 1.06880 1.09030 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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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.0105 -2.4050 -0.0691 2.4061 277.4226 -108.7261 -116.4217 0.1522 2.3477 -0.2686 259.9977 -126.1510 -133.8467 0.1522 2.3477 -0.2686 -0.9362 194.6617 -2.1579 1.3760 -5.2918 -4.6586 -1.2361 67.0225 -0.5786 15.8486 550.5499 -1127.8790 -560.7027 16.7198 383.6485 -1.2195 5.7128 121.2744 10.4788 -2727.0587 -2570.0239 -301.2697 6.4842 0.0066 3.9550 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:9,10,11,12,13,14,19,20,21,22,7,8,15,16,17,18,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.2,18.2,19.4,20.4/rA:52OON4N4N2N2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s3;s3;s3;s4;s4;s4;s1s7;s2s8;s5;s6;s17;s17;s18s19;s18s20;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9690547 0.0710131 0.0705716 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= 258 258 258 258 258 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 92358 LenC2= 13679 LenP2D= 41744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.00D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 258 258 258 258 258 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -994.852820765238 -994.964117585318 -0.111296820080 -995.100507513227 -0.136389927909 -994.664551852867 0.435955660359 -995.114962629607 -0.450410776739 -995.163386026228 -0.048423396621 -995.163462073984 -0.000076047756 -995.163480493718 -0.000018419734 -995.163347218719 0.000133274998 -995.163344361921 0.000002856799 -995.163347892771 -0.000003530851 -995.163347830189 0.000000062582 -995.163348419321 -0.000000589132 -995.163348546625 -0.000000127304 -995.163348549039 -0.000000002414 -995.163348549356 -0.000000000317 -995.163348549404 -0.000000000048 -995.163348549 17 9.907288946389e+02 -5.840246152198e+03 2.074491758725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.11702873e-03 -9.46214124e-01 -2.71860245e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 7 7 7 7 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 0.000408306 -0.024146419 -0.003565085 -0.000475094 -0.023814550 0.005454637 0.004826172 0.002286595 0.003740473 -0.004811739 0.002099610 -0.003830688 0.008381491 0.034178903 -0.003830253 -0.008339378 0.034383042 0.001079455 0.000949539 -0.018606084 0.008944465 -0.000929687 -0.019272544 -0.007314116 -0.020054643 0.018031284 -0.001237301 0.015881727 0.001972193 0.018732951 0.013714011 0.004018266 -0.020122078 0.019986866 0.018104716 -0.000392533 -0.015864129 0.000418246 -0.018848227 -0.013701269 0.005547340 0.019759567 0.001962449 -0.018586000 -0.003935692 -0.002095395 -0.018284314 0.005188700 -0.039781534 0.000800160 0.007903877 0.039794222 0.000174460 -0.007936082 0.036314141 -0.006464061 -0.006164991 0.039545326 0.002092613 -0.006690818 -0.036306356 -0.005940425 0.006669347 -0.039556295 0.002628826 0.006497297 -0.000604170 0.010886747 -0.000890097 0.006105216 0.005906913 -0.008753751 0.000646520 0.010939270 0.000030859 -0.006063170 0.006624682 0.008298677 0.005675054 -0.004395984 -0.001676882 0.006292573 -0.005410623 -0.000238780 0.006187942 -0.005250987 0.003939872 -0.005137924 -0.000130244 -0.005309009 -0.005082922 -0.001468920 -0.005586594 -0.004040472 -0.000644468 -0.006161699 -0.004254060 -0.000541619 0.005644308 -0.001581102 -0.000286244 0.006265788 -0.004784109 -0.002305739 0.005851896 -0.005715812 -0.004376932 0.002091187 -0.006282464 -0.005408968 0.000690391 -0.006132179 -0.005522221 -0.003406931 0.004028311 -0.000158641 0.006177550 0.005066076 0.000296478 0.005266421 0.005087340 -0.001029789 0.005693867 0.004760980 -0.002771565 -0.005662048 0.004266202 -0.000987627 -0.005619969 0.001533747 -0.000723761 -0.006231615 -0.002407129 -0.001001935 0.000805843 0.006614947 0.008502643 0.001221629 0.002581022 -0.000957996 -0.000630154 -0.006624818 0.008373720 -0.001905766 -0.000500623 0.000503099 0.000011946 -0.002775564 -0.000386090 0.000549288 0.000509973 0.000510793 -0.000048466 0.002781883 -0.000405850 -0.000520665 0.039794222 0.011444420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -995.190777917704 -995.190960706708 -0.000182789005 -995.190960598371 0.000000108337 -995.191054938047 -0.000094339676 -995.191031881057 0.000023056990 -995.191055490627 -0.000023609571 -995.191056055673 -0.000000565046 -995.191056443824 -0.000000388151 -995.191056451736 -0.000000007913 -995.191056452240 -0.000000000504 -995.191056452384 -0.000000000144 -995.191056452381 0.000000000003 -995.191056452 12 9.902817989905e+02 -5.864008159384e+03 2.086511052031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -19.007978 -19.007931 -14.340136 -14.339824 -14.247791 -14.247662 -10.168260 -10.167984 -10.162162 -10.162001 -10.151640 -10.151350 -10.148026 -10.147110 -10.146221 -10.146186 -10.144231 -10.144176 -10.108321 -10.107884 -10.105887 -10.105443 -1.183530 -1.183257 -1.137040 -1.136665 -1.018047 -1.002766 -0.937540 -0.915170 -0.903056 -0.886448 -0.885883 -0.883436 -0.883264 -0.880583 -0.826411 -0.813454 -0.789849 -0.759803 -0.759557 -0.741265 -0.714318 -0.688968 -0.688565 -0.681881 -0.679027 -0.672751 -0.670305 -0.667795 -0.656347 -0.631515 -0.615659 -0.613810 -0.602854 -0.600642 -0.598588 -0.587445 -0.585290 -0.582856 -0.582129 -0.578937 -0.573691 -0.572097 -0.565886 -0.564526 -0.563734 -0.563415 -0.563076 -0.562601 -0.557794 -0.557282 -0.550845 -0.548370 -0.529678 -0.525173 -0.517416 -0.502338 -0.479565 -0.444948 -0.431342 -0.428811 -0.428550 -0.380727 -0.313022 -0.227012 -0.199904 -0.192223 -0.191525 -0.178009 -0.175293 -0.141942 -0.141680 -0.137450 -0.136955 -0.135181 -0.134789 -0.125861 -0.125468 -0.116037 -0.114669 -0.098881 -0.098233 -0.089469 -0.079163 -0.078737 -0.073521 -0.071972 -0.068308 -0.066805 -0.064276 -0.059578 -0.058318 -0.056685 -0.056013 -0.047596 -0.047308 -0.033911 -0.030660 -0.027647 -0.025713 -0.021702 -0.021036 -0.010936 -0.009076 -0.004205 0.000377 0.005146 0.007099 0.009244 0.014242 0.015089 0.016978 0.028215 0.040288 0.061659 0.062697 0.072281 0.074565 0.075229 0.077106 0.082224 0.086630 0.094947 0.096870 0.098291 0.101285 0.104628 0.107338 0.112719 0.116709 0.125101 0.128131 0.135153 0.136391 0.141137 0.148843 0.150853 0.151371 0.158692 0.159222 0.164977 0.167276 0.171533 0.183014 0.183912 0.196291 0.197888 0.206918 0.212149 0.214710 0.222406 0.225959 0.237785 0.248882 0.249010 0.252894 0.257000 0.269313 0.275370 0.285687 0.318573 0.338462 0.378107 0.385689 0.403236 0.409137 0.415506 0.419539 0.446305 0.457347 0.466464 0.469766 0.476751 0.483284 0.484384 0.505022 0.519713 0.535171 0.564339 0.584797 0.613400 0.623840 0.633781 0.661141 0.664043 0.687156 0.693061 0.703687 0.720812 0.722183 0.734933 0.738350 0.745580 0.748529 0.751435 0.754013 0.759720 0.775410 0.810175 0.837296 0.839074 0.844589 0.846771 0.851792 0.869928 0.891407 0.899478 0.899943 0.914869 0.917834 0.938502 0.940195 0.953108 0.954789 0.979701 0.985287 0.995431 1.005316 1.009612 1.013402 1.025104 1.035926 1.040374 1.068990 1.083752 1.100086 1.140380 1.143112 1.148148 1.175074 1.288152 1.294693 1.320070 1.322641 1.391977 1.493901 1.501546 22.078640 22.245157 22.245646 22.322471 22.323062 22.356787 22.364566 22.367568 22.369796 22.371108 22.372173 22.404845 22.411005 22.413214 22.518196 22.557357 31.225159 31.225715 31.313649 31.358731 41.283726 41.286930 29.117419 29.117438 22.050506 22.050509 22.046538 22.046536 15.957077 15.957076 15.957572 15.957588 15.955985 15.955988 15.955779 15.955728 15.955703 15.955664 15.953237 15.955002 15.954007 15.955085 15.954171 15.955466 2.442463 2.443128 1.806529 1.806803 1.882456 2.039084 1.614800 1.589681 1.731359 1.427836 1.427997 1.434207 1.431812 1.640863 1.655869 1.618785 1.819519 1.538013 1.550054 1.517710 1.614111 1.167191 1.172285 1.268126 1.238708 1.331857 1.297313 1.325198 1.665034 1.423509 1.227375 1.147701 1.144748 1.344931 1.221368 1.336989 1.315979 1.363098 1.344954 1.283311 1.223813 1.324574 1.166257 1.178740 1.213622 1.213420 1.150725 1.143246 1.377911 1.407604 1.619499 1.198340 1.625920 1.488772 1.747203 1.451656 1.765409 2.007409 1.209403 2.083541 2.105954 2.065051 1.922257 1.420543 1.782913 1.888009 2.100577 2.512270 2.710575 1.805300 1.820398 1.733890 1.751859 1.724391 1.727323 1.458874 1.452109 1.935148 1.934056 1.325401 1.328227 1.755535 1.225819 1.241599 1.245390 1.233978 1.196192 1.136775 1.205419 1.270820 1.289149 1.198137 1.231854 1.101285 1.101321 1.418985 1.375484 1.318667 1.446511 1.494615 1.399937 1.533641 1.507901 1.372291 1.786179 1.480648 1.455189 1.465528 1.576101 1.520293 1.659894 1.080811 1.519854 1.306299 1.370115 1.525186 1.374388 1.317319 1.346691 1.829891 1.736033 1.443462 1.566523 1.503702 1.619717 1.598768 1.587371 1.819711 1.902282 1.708854 1.536204 1.972980 1.874636 2.040104 1.622655 1.475047 1.824013 1.260970 1.212824 1.570661 1.151063 1.664254 2.034363 1.586290 1.973302 1.565077 2.094805 1.790202 1.616719 1.587020 1.511573 1.790558 1.568223 1.544637 2.139011 1.776692 1.990073 1.898015 1.992981 1.639559 2.396202 1.956535 2.196423 2.222756 2.290188 2.928857 2.037863 2.708039 2.170231 2.390194 2.428748 2.187859 2.511128 2.264707 2.141504 1.979186 2.107731 2.408515 2.411938 2.522749 2.590855 2.800368 2.746482 2.875425 2.861835 2.902461 2.798091 2.940794 2.933123 2.841369 2.970399 2.935927 3.055492 2.944536 2.967059 2.923808 2.940744 3.011988 2.874302 2.790659 2.736785 2.783262 2.766801 2.843767 2.939782 2.554969 2.567019 2.660933 2.666579 2.594549 2.610098 2.628774 2.632049 2.928362 2.650753 2.690696 2.711555 2.634025 2.663694 2.704457 2.652141 2.651199 2.635705 2.675834 2.773091 2.974898 3.186152 2.904649 2.909080 4.021403 2.943400 4.152200 4.163144 4.325966 5.103347 5.087398 57.417228 57.394373 57.394576 57.396125 57.396363 57.400000 57.411236 57.397044 57.403079 57.399653 57.396959 57.384566 57.385909 57.386021 57.402681 57.381732 80.070188 80.070168 80.065580 80.061992 105.846394 105.846205 9.902817989905D+02 PT11909.800S Tue Nov 7 22:02:27 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13247 0.85916 0.96111 0.92064 1.03472 1.06557 1.28505 0.23974 0.28037 0.44551 1.13247 0.85916 0.96111 0.92064 1.03473 1.06568 1.28494 0.23974 0.28276 0.44312 1.15942 0.83089 0.83321 0.75134 1.00378 1.00251 1.00035 0.17395 0.17499 0.15990 1.15942 0.83089 0.83320 0.75139 1.00378 1.00245 1.00042 0.17403 0.17415 0.16077 1.16005 0.82979 0.91762 0.81130 0.99828 0.91160 0.90550 0.09392 0.10776 0.30138 1.16005 0.82979 0.91762 0.81135 0.99840 0.91695 0.90004 0.09394 0.11119 0.29790 1.17438 0.81409 0.73785 0.63215 0.92363 0.74965 0.94234 0.15247 0.03786 0.15125 1.17438 0.81409 0.73787 0.63203 0.92361 0.75020 0.94181 0.15232 0.03576 0.15319 1.17426 0.81425 0.73402 0.70935 0.86251 0.82874 0.98897 0.11859 0.11371 0.23075 1.17427 0.81424 0.73440 0.70808 0.87840 0.98690 0.81036 0.14217 0.22139 0.09752 1.17426 0.81427 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0.22106 0.50746 0.20298 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O N N N N 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 -0.247536 -0.248367 -0.105642 -0.104751 -0.097627 -0.097780 -0.315628 -0.316595 -0.558320 -0.540478 -0.578708 -0.558326 -0.541384 -0.580958 -0.312797 -0.311448 0.178853 0.178179 -0.291981 -0.247246 -0.292258 -0.247392 0.269941 0.283220 0.270663 0.282808 0.263490 0.261995 0.301336 0.272344 0.269563 0.273949 0.270068 0.299095 0.266534 0.263765 0.262370 0.300365 0.274353 0.272406 0.269587 0.265891 0.269287 0.302218 0.253487 0.273350 0.253332 0.273423 0.270270 0.289505 0.270015 0.289559 2.00000 1.57916389e-02 -1.42698067e+00 9.23769279e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0401 -3.6270 0.0235 3.6273 244.1494 -109.0549 -113.4037 0.7107 10.2292 -0.1316 236.9191 -116.2852 -120.6340 0.7107 10.2292 -0.1316 1.5730 169.1898 0.9019 1.6962 -74.1798 0.6235 -1.5100 49.1242 -0.6291 19.8318 -931.3340 -967.3287 -716.5413 29.0684 628.3683 -10.1674 2.1751 -17.2265 0.5663 -2556.4049 -2420.6260 -271.3876 5.9227 -35.6088 -0.5195 0 -995.1910565 7.334E-9 2.844E-5 176.1435597,-86.4551672,-89.6883925,0.5284231,7.6051578,-0.0978364 C01 [X(C16H30N4O2)] 0.0214968 0.4620443 0.0052303 @ 0.000061726 0.000053173 -0.000039005 -0.000077360 0.000019158 0.000040715 -0.000011442 -0.000030304 0.000008443 -0.000087127 -0.000045398 -0.000020991 0.000006121 -0.000062332 0.000016579 0.000073331 0.000010231 -0.000022145 0.000028833 0.000058932 0.000019820 0.000006054 0.000028868 -0.000081429 -0.000021887 -0.000095001 0.000001566 0.000027138 -0.000002590 -0.000005170 0.000018145 -0.000057484 0.000011174 0.000032383 -0.000064038 0.000055332 0.000035682 0.000046886 0.000000586 0.000031411 0.000042968 -0.000016368 -0.000098841 -0.000052519 0.000035915 0.000079206 -0.000045236 0.000011102 -0.000010055 0.000031455 -0.000031054 -0.000063755 0.000031788 -0.000027065 0.000025042 -0.000003138 0.000003691 0.000016051 -0.000008622 0.000008158 -0.000001360 0.000001992 0.000027045 -0.000005038 -0.000017063 0.000012657 0.000000399 -0.000002392 0.000005241 -0.000006195 -0.000010247 -0.000007146 0.000013226 -0.000003750 0.000027324 -0.000014452 0.000009829 -0.000001794 0.000020620 0.000034437 -0.000005659 -0.000000117 0.000027536 0.000019679 0.000018662 0.000040715 -0.000004116 -0.000009823 -0.000003660 -0.000001514 -0.000003824 0.000000701 -0.000006313 -0.000007800 0.000007514 0.000004126 -0.000008205 -0.000004247 -0.000004328 0.000006894 0.000023420 -0.000016031 -0.000017559 0.000010376 -0.000016562 -0.000005801 0.000020998 0.000000172 0.000016665 0.000016238 -0.000016659 -0.000015595 -0.000004644 -0.000011225 -0.000010696 0.000001360 0.000012580 0.000004495 -0.000018861 0.000006129 0.000010608 -0.000011097 0.000002069 -0.000019814 -0.000004328 0.000008531 -0.000005451 0.000010447 -0.000000018 -0.000011080 -0.000022824 0.000023572 -0.000008794 0.000006524 -0.000001662 0.000013363 0.000007827 -0.000008786 0.000001521 0.000027226 -0.000013870 -0.000028139 -0.000000048 0.000012873 0.000002251 -0.000001367 -0.000006753 0.000000261 0.000000448 -0.000004338 -0.000004631 -0.000001457 -0.000009041 0.000004755 0.000001596 0.000003965 280.1967999999998 AuxInfo=1/0/N:9,10,11,12,13,14,19,20,21,22,7,8,15,16,17,18,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.2,18.2,19.4,20.4/rA:52OON4N4N2N2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s3;s3;s3;s4;s4;s4;s1s7;s2s8;s5;s6;s17;s17;s18s19;s18s20;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000202366 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C16H30N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1967999999998 2 1 AuxInfo=1/0/N:9,10,11,12,13,14,19,20,21,22,7,8,15,16,17,18,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.2,18.2,19.4,20.4/rA:52OON4N4N2N2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s3;s3;s3;s4;s4;s4;s1s7;s2s8;s5;s6;s17;s17;s18s19;s18s20;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27062.inp" -scrdir="/scratch/" chk=000202366-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 000202366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000141 0.000036 0.092470 0.023985 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.443646e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1792.0241761468 280 648 280 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C16H30N4O2(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:9,10,11,12,13,14,19,20,21,22,7,8,15,16,17,18,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.2,18.2,19.4,20.4/rA:52OON4N4N2N2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s3;s3;s3;s4;s4;s4;s1s7;s2s8;s5;s6;s17;s17;s18s19;s18s20;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9690545 0.0710131 0.0705716 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= 18528 NPrTT= 92358 LenC2= 13679 LenP2D= 41744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.00D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 258 258 258 258 258 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -994.874456167526 -994.986156354195 -0.111700186669 -995.119617228395 -0.133460874200 -994.611601332831 0.508015895564 -995.135588826791 -0.523987493960 -995.190860346270 -0.055271519479 -995.190921765879 -0.000061419610 -995.190895435467 0.000026330413 -995.190953629799 -0.000058194332 -995.190960554842 -0.000006925044 -995.191043649831 -0.000083094988 -995.191044255960 -0.000000606129 -995.191043807206 0.000000448754 -995.191044515457 -0.000000708251 -995.191044513491 0.000000001966 -995.191044533527 -0.000000020036 -995.191044533974 -0.000000000447 -995.191044534058 -0.000000000084 -995.191044534113 -0.000000000055 -995.191044534 19 9.902818567866e+02 -5.864008132560e+03 2.086511055093e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189036. IVT= 257686 IEndB= 257686 NGot= 939524096 MDV= 165428941 LenX= 165428941 LenY= 165350100 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784946666. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 2.98D+03 5.24D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.90D+03 7.66D+00. 156 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 7.60D+00 3.53D-01. 156 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 2.14D-03 4.42D-03. 71 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.17D-07 2.79D-05. 4 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.32D-11 4.79D-07. 1 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 1.63D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 700 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 435.862 -0.296 176.946 -40.036 -0.119 152.488 1074.375 -1.169 320.891 -199.686 -0.216 272.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4624.600S Tue Nov 7 22:22:05 2017 -19.00798 -19.00793 -14.34013 -14.33982 -14.24779 -14.24766 -10.16826 -10.16798 -10.16216 -10.16200 -10.15164 -10.15135 -10.14802 -10.14711 -10.14621 -10.14619 -10.14423 -10.14417 -10.10832 -10.10788 -10.10589 -10.10544 -1.18353 -1.18326 -1.13704 -1.13666 -1.01805 -1.00277 -0.93754 -0.91517 -0.90306 -0.88645 -0.88588 -0.88344 -0.88326 -0.88058 -0.82641 -0.81345 -0.78985 -0.75980 -0.75956 -0.74126 -0.71432 -0.68897 -0.68856 -0.68188 -0.67903 -0.67275 -0.67030 -0.66779 -0.65635 -0.63151 -0.61566 -0.61381 -0.60285 -0.60064 -0.59859 -0.58744 -0.58529 -0.58286 -0.58213 -0.57894 -0.57369 -0.57210 -0.56589 -0.56453 -0.56373 -0.56341 -0.56308 -0.56260 -0.55779 -0.55728 -0.55084 -0.54837 -0.52968 -0.52517 -0.51742 -0.50234 -0.47956 -0.44495 -0.43134 -0.42881 -0.42855 -0.38073 -0.31302 -0.22701 -0.19990 -0.19222 -0.19152 -0.17801 -0.17529 -0.14194 -0.14168 -0.13745 -0.13696 -0.13518 -0.13479 -0.12586 -0.12547 -0.11604 -0.11467 -0.09888 -0.09823 -0.08947 -0.07916 -0.07873 -0.07352 -0.07197 -0.06830 -0.06680 -0.06427 -0.05958 -0.05832 -0.05668 -0.05601 -0.04759 -0.04731 -0.03391 -0.03066 -0.02764 -0.02571 -0.02170 -0.02104 -0.01094 -0.00907 -0.00420 0.00038 0.00515 0.00710 0.00925 0.01424 0.01509 0.01698 0.02822 0.04029 0.06166 0.06270 0.07228 0.07456 0.07524 0.07711 0.08222 0.08663 0.09495 0.09687 0.09829 0.10129 0.10463 0.10734 0.11272 0.11671 0.12510 0.12813 0.13516 0.13639 0.14114 0.14885 0.15086 0.15137 0.15869 0.15923 0.16498 0.16728 0.17154 0.18301 0.18392 0.19629 0.19789 0.20692 0.21215 0.21472 0.22240 0.22595 0.23778 0.24888 0.24901 0.25290 0.25700 0.26931 0.27536 0.28568 0.31857 0.33846 0.37810 0.38569 0.40323 0.40914 0.41551 0.41954 0.44631 0.45735 0.46647 0.46977 0.47677 0.48329 0.48438 0.50502 0.51971 0.53517 0.56434 0.58480 0.61341 0.62384 0.63378 0.66114 0.66404 0.68716 0.69306 0.70369 0.72081 0.72218 0.73493 0.73836 0.74559 0.74854 0.75144 0.75402 0.75972 0.77541 0.81018 0.83730 0.83907 0.84459 0.84677 0.85179 0.86993 0.89141 0.89948 0.89994 0.91487 0.91783 0.93850 0.94020 0.95311 0.95479 0.97971 0.98529 0.99543 1.00532 1.00962 1.01340 1.02510 1.03593 1.04037 1.06899 1.08375 1.10009 1.14038 1.14311 1.14815 1.17507 1.28815 1.29469 1.32007 1.32264 1.39198 1.49390 1.50155 22.07864 22.24515 22.24565 22.32247 22.32306 22.35679 22.36457 22.36757 22.36980 22.37111 22.37217 22.40484 22.41100 22.41321 22.51820 22.55736 31.22516 31.22572 31.31365 31.35873 41.28373 41.28693 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O N N N N 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 -0.247530 -0.248361 -0.105609 -0.104789 -0.097616 -0.097797 -0.315624 -0.316648 -0.558338 -0.540444 -0.578731 -0.558185 -0.541397 -0.580945 -0.312884 -0.311392 0.178869 0.178200 -0.291972 -0.247278 -0.292262 -0.247392 0.269944 0.283226 0.270674 0.282818 0.263502 0.261990 0.301334 0.272338 0.269553 0.273937 0.270074 0.299099 0.266530 0.263732 0.262336 0.300329 0.274359 0.272407 0.269596 0.265889 0.269288 0.302212 0.253513 0.273369 0.253316 0.273411 0.270277 0.289513 0.270010 0.289548 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N N N C C C C C C C C C C C C C C C C -0.247530 -0.248361 -0.105609 -0.104789 -0.097616 -0.097797 0.237546 0.236844 0.268489 0.275384 0.256972 0.268212 0.274965 0.256445 0.213997 0.215335 0.178869 0.178200 -0.021695 0.042235 -0.022252 0.042156 2.00000 2.20493192e-02 4.61608240e-01 2.05418049e-02 4.35862484e+02 -2.96483082e-01 1.76945583e+02 -4.00364263e+01 -1.18945296e-01 1.52487707e+02 -15.0743 -0.0011 0.0004 0.0016 3.7161 4.4852 8.8058 19.3780 25.5253 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.9129 19.3592 24.1278 28.9452 39.0679 46.1732 74.3704 79.1295 122.7127 132.0714 155.6673 162.1702 190.5242 197.7972 216.4363 237.5145 253.1468 262.4081 268.2464 275.0564 290.8005 305.6080 321.6384 326.3792 333.7489 346.4397 351.0262 383.5352 393.4182 407.3083 417.0206 430.1154 431.6782 432.5755 434.4429 453.8692 485.1621 500.9258 531.1958 537.3549 597.9320 601.2611 678.4876 679.6101 745.5501 797.3923 800.7724 805.0628 819.1478 819.9040 856.9218 857.7940 862.7571 887.1123 888.4415 925.8532 926.2064 926.9137 933.4760 948.4502 982.9314 983.0297 985.5532 1006.2575 1033.6813 1035.0296 1050.9286 1051.8886 1070.3651 1071.2768 1110.1435 1111.4248 1123.7503 1128.3288 1130.4414 1177.6934 1197.0281 1198.0943 1223.7152 1224.1361 1253.5149 1254.0717 1270.2057 1270.8301 1286.5535 1318.5262 1319.3697 1340.8229 1352.4929 1367.0839 1368.0093 1375.2029 1375.5110 1423.8126 1424.2052 1424.8128 1425.4760 1432.2085 1437.0317 1437.3587 1438.2700 1447.6906 1447.8867 1453.8059 1454.1503 1463.8546 1463.9968 1467.0225 1467.7151 1473.1348 1473.2902 1487.2031 1487.4412 1489.0072 1489.4739 1509.4728 1509.9227 1515.6750 1567.1432 1628.7096 3018.6522 3019.3615 3021.9280 3022.5191 3024.6979 3024.7141 3029.1731 3029.9296 3031.9256 3032.4049 3092.5361 3093.0931 3104.7602 3105.5335 3138.1594 3138.6203 3139.4396 3140.5880 3142.2970 3142.8840 3144.3452 3144.6188 3147.6257 3147.9586 3158.5033 3160.7228 3163.3991 3174.9698 3181.0406 3195.8109 3.1504 4.7188 2.8680 3.2546 4.4311 4.0532 3.8384 4.2176 3.3184 2.7842 4.9101 4.1822 1.2230 1.2068 3.2933 2.2380 1.8333 1.7575 1.3032 1.3371 4.7720 1.9197 1.3143 1.8823 3.6070 2.1787 2.2389 2.6597 2.9088 2.9830 2.4581 2.3954 2.2151 2.2007 2.6314 3.7817 4.0917 2.5304 2.5367 2.5532 7.1585 6.1384 3.3336 3.3388 5.5321 1.3400 3.8629 5.3219 3.6095 3.2669 1.8873 3.2262 2.8858 3.6510 3.5973 3.1153 2.8642 3.2542 3.5413 3.0103 2.3441 1.2838 2.4213 1.2933 2.1987 2.1854 1.2031 1.2019 2.0528 2.1052 1.3566 1.3542 1.4280 1.6144 1.5118 1.1217 1.4041 1.4058 1.6918 1.6824 1.7992 1.7954 1.3189 1.3131 1.5076 1.2493 1.2469 3.0015 1.6180 1.2603 1.2800 1.3032 1.3011 1.1396 1.1397 1.1533 1.1537 6.3253 1.1273 1.1190 3.4107 1.0791 1.0822 1.0466 1.0460 1.0689 1.0588 1.1233 1.1255 1.0498 1.0462 1.0531 1.0513 1.0511 1.0531 1.0612 1.0569 5.2664 7.7943 6.4793 1.0321 1.0322 1.0552 1.0514 1.0387 1.0362 1.0351 1.0355 1.0600 1.0593 1.1063 1.1064 1.1045 1.1046 1.1053 1.1055 1.1057 1.1056 1.1064 1.1063 1.1059 1.1061 1.1052 1.1052 1.0873 1.1058 1.1055 1.0874 1.0994 1.0986 0.0001 0.0010 0.0010 0.0016 0.0040 0.0051 0.0125 0.0156 0.0294 0.0286 0.0701 0.0648 0.0262 0.0278 0.0909 0.0744 0.0692 0.0713 0.0552 0.0596 0.2378 0.1056 0.0801 0.1181 0.2367 0.1541 0.1625 0.2305 0.2653 0.2916 0.2519 0.2611 0.2432 0.2426 0.2926 0.4590 0.5675 0.3741 0.4217 0.4344 1.5079 1.3075 0.9042 0.9086 1.8117 0.5020 1.4594 2.0323 1.4270 1.2939 0.8165 1.3987 1.2656 1.6929 1.6729 1.5734 1.4477 1.6473 1.8181 1.5955 1.3343 0.7309 1.3856 0.7715 1.3842 1.3794 0.7829 0.7836 1.3857 1.4235 0.9851 0.9856 1.0624 1.2110 1.1383 0.9166 1.1854 1.1889 1.4927 1.4854 1.6657 1.6636 1.2537 1.2494 1.4703 1.2797 1.2788 3.1793 1.7438 1.3877 1.4113 1.4521 1.4504 1.3612 1.3620 1.3795 1.3812 7.6444 1.3716 1.3621 4.1570 1.3325 1.3366 1.3032 1.3031 1.3495 1.3371 1.4243 1.4285 1.3423 1.3380 1.3723 1.3704 1.3730 1.3765 1.4246 1.4197 7.1282 11.2783 10.1266 5.5413 5.5444 5.6775 5.6591 5.5990 5.5858 5.5961 5.6010 5.7410 5.7391 6.2340 6.2366 6.2728 6.2767 6.4135 6.4161 6.4206 6.4250 6.4363 6.4384 6.4419 6.4441 6.4514 6.4526 6.3911 6.5087 6.5178 6.4584 6.5544 6.6108 1.9931 6.5831 1.5637 2.2440 0.2915 6.3900 3.6883 2.5154 0.0144 10.4453 27.7673 0.5723 1.2364 2.2960 0.6035 13.7216 0.6238 10.0793 0.9431 3.5225 4.0719 2.7786 1.2804 0.0268 0.2371 0.3463 0.0410 0.3358 14.4777 1.7093 13.4739 0.7699 0.9224 0.3579 6.1406 1.1168 9.1897 15.9125 1.9196 33.4291 17.2934 0.1509 0.3516 1.2034 0.0052 32.3460 291.5169 5.7517 2.2641 90.7733 61.0345 15.1615 123.0622 25.9097 40.5401 378.7248 41.0294 204.7291 7.7248 0.0172 98.4444 0.0172 7.1256 0.0006 91.8282 33.3078 0.5864 0.3964 92.1219 3.9996 7.7870 7.9315 11.1507 6.0688 2.9251 1.9646 1.1875 0.6741 4.5411 3.3714 0.4218 0.4446 8.1518 6.8829 3.4397 2.8060 3.0266 2.9054 73.8789 4.8557 41.0823 3.3077 2.4141 13.7492 12.7343 3.3944 6.0321 1.1067 9.2988 8.4997 1.7401 11.7774 52.9026 0.4601 1.1088 4.3088 7.0672 72.4492 1.5474 29.7911 16.4264 46.5897 21.0522 31.6361 37.6917 35.1742 45.6107 0.9993 5.6617 0.6752 10.3407 7.0426 0.6947 0.9891 0.4635 0.3250 16.2774 12.0439 57.8958 16.4284 0.1746 0.1768 7.8497 7.0278 1.1859 1.0022 3.8522 2.1305 2.1110 1.5619 2.7234 2.2127 5.9176 5.7557 0.3984 15.1634 10.1754 2.3513 1.8121 0.0004 8 8 7 7 7 7 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 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