Gaussian 09 GINC-KIMIK2033 CBGUSER 000210796 EM64L-G09RevD.01 20-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 306.2075999999998 0 1 AuxInfo=1/0/N:24,22,23,21,20,17,18,14,15,16,7,8,13,9,10,11,19,12,6,5,4,2,3,1/E:(6,7)(8,9)(11,12)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,21.1,22.1/rA:51OO1OO1NCCCCCC3C3CC3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s6;s1s2s6;s5;s11;s11;s13;s14;s15;s3s4s16;s17s18;s1;s21;s3;s23;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s16;s16;s17;s18;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12409.inp" -scrdir="/scratch/" chk=000210796.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 000210796 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 14 15 15 16 16 16 17 17 18 18 20 21 21 21 22 22 22 23 23 23 24 24 24 12 21 12 19 23 19 9 10 13 7 8 11 12 9 25 26 10 27 28 29 30 31 32 14 15 16 33 34 17 35 18 36 19 37 38 20 39 20 40 41 22 42 43 44 45 46 24 47 48 49 50 51 1.3735 1.4639 1.2078 1.3774 1.4624 1.2089 1.5006 1.5002 1.4977 1.5478 1.5455 1.5241 1.5408 1.5348 1.1106 1.1082 1.5351 1.1083 1.1099 1.1126 1.1123 1.1127 1.1117 1.4038 1.4036 1.5382 1.111 1.1153 1.3972 1.0915 1.3971 1.0912 1.4996 1.1101 1.1164 1.398 1.089 1.398 1.0888 1.0881 1.5143 1.1047 1.105 1.1009 1.0972 1.0962 1.5145 1.1046 1.1052 1.0962 1.1006 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 19 9 9 10 7 7 7 8 8 11 6 6 6 9 9 25 6 6 6 10 10 27 5 5 5 7 7 29 5 5 5 8 8 31 6 6 14 1 1 2 5 5 5 16 16 33 11 11 17 11 11 18 13 13 13 19 19 37 14 14 20 15 15 20 3 3 4 17 17 18 1 1 1 22 22 42 21 21 21 44 44 45 3 3 3 24 24 47 23 23 23 49 49 50 1 3 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 23 10 13 13 8 11 12 11 12 12 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 14 15 15 2 6 6 16 33 34 33 34 34 17 35 35 18 36 36 19 37 38 37 38 38 20 39 39 20 40 40 4 16 16 18 41 41 22 42 43 42 43 43 44 45 46 45 46 46 24 47 48 47 48 48 49 50 51 50 51 51 118.0638 118.2142 110.6525 110.8907 111.1404 107.1772 113.2066 107.3955 113.4432 110.0192 105.4404 111.3395 109.2172 110.8008 109.4188 110.3041 105.5865 111.3664 110.6571 109.1092 110.3324 109.5609 105.644 109.4982 107.9096 112.8549 109.1914 110.0164 107.2709 109.6429 112.7645 107.978 109.9603 109.3056 107.0925 120.4588 120.5938 118.9181 122.0484 110.0307 127.9145 107.9553 113.7085 109.9592 110.2071 108.8522 106.0774 120.5025 120.0622 119.4323 120.51 119.987 119.4996 111.0261 111.4759 109.6962 110.7537 109.3555 104.31 120.2217 119.7646 120.0131 120.2184 119.7911 119.9899 121.9819 108.4216 129.5963 119.6111 120.1876 120.2002 109.8295 108.505 100.7895 112.6599 113.3676 110.9521 111.0588 111.6425 111.488 107.1699 107.4223 107.8418 109.8796 108.5132 100.8292 112.6256 113.2919 110.9768 111.5016 111.1245 111.5738 107.4374 107.8111 107.175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 12 12 12 23 23 19 19 19 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 8 8 12 12 7 7 8 8 11 11 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 15 15 6 6 14 14 5 5 5 33 33 33 34 34 34 11 11 35 35 11 11 36 36 13 13 37 37 38 38 14 14 39 39 15 15 40 40 1 1 1 42 42 42 43 43 43 3 3 3 47 47 47 48 48 48 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 12 12 21 21 21 19 19 23 23 23 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 2 6 22 42 43 4 16 24 47 48 7 29 30 7 29 30 8 31 32 8 31 32 16 33 34 16 33 34 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 14 15 14 15 14 15 1 2 1 2 1 2 5 29 30 5 29 30 5 29 30 5 31 32 5 31 32 5 31 32 17 35 17 35 18 36 18 36 19 37 38 19 37 38 19 37 38 20 39 20 39 20 40 20 40 3 4 3 4 3 4 18 41 18 41 17 41 17 41 44 45 46 44 45 46 44 45 46 49 50 51 49 50 51 49 50 51 0.112 179.2577 78.1683 -45.3749 -161.968 -2.7284 177.4371 -77.3298 46.2083 162.851 -59.9916 -178.7368 62.9164 176.2008 57.4557 -60.8911 59.901 -62.9776 178.9054 -176.4351 60.6864 -57.4307 -151.5443 85.8485 -32.9201 84.9278 -37.6794 -156.448 -57.2095 63.7336 179.6338 68.6359 -170.421 -54.5208 -175.3955 -54.4524 61.4478 57.0468 -179.8437 -64.0193 -68.657 54.4525 170.2769 173.5133 -63.3772 52.4472 30.5531 -151.4366 152.9751 -29.0146 -86.5687 91.4415 150.6286 -30.2892 34.2991 -146.6187 -88.3787 90.7035 59.5098 177.4576 -65.0668 -61.3151 56.6327 174.1083 -177.05 -59.1021 58.3734 -59.2993 65.224 -177.482 177.4057 -58.071 59.223 61.5023 -173.9744 -56.6804 179.4867 0.1254 1.4434 -177.9179 -179.5214 -0.1923 -1.4809 177.8483 167.8669 -68.1341 46.887 -67.4062 56.5929 171.614 48.5385 172.5375 -72.4414 -0.4562 179.8343 178.9091 -0.8004 0.5312 -179.7448 -178.8012 0.9228 160.14 -19.6778 35.7307 -144.0871 -78.6797 101.5025 -0.5142 179.8753 179.1946 -0.4158 0.4769 -179.9127 -179.2465 0.3639 -68.553 50.9919 171.6858 52.5223 172.0671 -67.2389 179.5718 -60.8834 59.8105 -171.4554 68.7109 -50.8389 67.4467 -52.3871 -171.9368 -59.5435 -179.3772 61.0731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 306 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 15882 LenP2D= 48658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.44D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00169 0.00236 0.00311 0.00378 0.00521 0.00563 0.00609 0.00753 0.00771 0.00829 0.00934 0.01591 0.01693 0.01974 0.02029 0.02059 0.02103 0.02111 0.02118 0.02120 0.02125 0.02144 0.02165 0.02292 0.03348 0.03779 0.04048 0.04124 0.04284 0.04354 0.04677 0.04800 0.05010 0.05096 0.05131 0.05223 0.05412 0.05536 0.05569 0.05615 0.05672 0.05699 0.05815 0.05826 0.05845 0.05872 0.06859 0.07104 0.07399 0.08128 0.08304 0.08751 0.09013 0.09136 0.09210 0.09321 0.09405 0.11613 0.11707 0.12420 0.12714 0.13043 0.13601 0.13764 0.13878 0.15353 0.15715 0.15860 0.15968 0.15992 0.15999 0.16000 0.16005 0.16018 0.16027 0.16079 0.16118 0.16438 0.18130 0.19700 0.20889 0.21796 0.22004 0.22016 0.22241 0.22668 0.23892 0.24057 0.24948 0.25041 0.25138 0.25456 0.26483 0.26712 0.27547 0.27833 0.28590 0.28854 0.29318 0.30477 0.30784 0.30978 0.31269 0.31442 0.31748 0.31948 0.32046 0.32130 0.32318 0.32358 0.32449 0.32494 0.32533 0.32574 0.32672 0.32691 0.32939 0.33122 0.33148 0.33179 0.33256 0.33540 0.33618 0.33680 0.33938 0.33985 0.34069 0.34120 0.34449 0.34934 0.34954 0.35009 0.35162 0.35773 0.36511 0.37508 0.41884 0.42305 0.45861 0.45925 0.45984 0.48820 0.49873 0.50505 0.85913 1.00777 RFO step: Lambda=-1.84733421D-08. 1 2 3 0.00419634 0.00001938 0.00000000 0.00001395 0.00000004 0.00000004 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 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1.91848 1.89258 1.86641 1.93651 1.88704 1.93937 1.90468 1.92293 1.87149 1.93792 1.94091 1.90039 1.91679 1.89434 1.87163 2.12517 2.09984 2.05667 2.14528 1.95266 2.18485 1.95502 1.95555 1.88920 1.91189 1.88535 1.86304 2.11410 2.09848 2.07057 2.11553 2.09071 2.07673 1.95805 1.97279 1.88589 1.89314 1.88525 1.86453 2.10117 2.08664 2.09537 2.09970 2.08807 2.09540 2.15000 1.92726 2.20585 2.07904 2.10197 2.10215 1.93268 1.89206 1.80683 1.94340 1.95808 1.92529 1.93225 1.93634 1.91497 1.90278 1.88776 1.88855 1.93242 1.89388 1.80729 1.94333 1.95648 1.92509 1.91543 1.93418 1.93559 1.88720 1.88865 1.90156 -0.02112 3.09163 1.49722 -0.63954 -2.68418 -0.04726 3.08148 -1.49973 0.63796 2.68341 -1.01908 -3.10718 1.12669 3.05513 0.96703 -1.08228 1.03190 -1.10807 3.11656 -3.05930 1.08391 -0.97464 -2.89440 1.23201 -0.81763 1.20471 -0.95206 -3.00170 -0.95596 1.12309 -3.13333 1.21949 -2.98464 -0.95788 -3.03934 -0.96028 1.06648 0.96069 3.11277 -1.12205 -1.22972 0.92236 2.97073 3.00619 -1.12492 0.92345 0.35347 -2.84831 2.47360 -0.72818 -1.69961 1.38179 2.69423 -0.47699 0.66075 -2.51047 -1.46491 1.64705 1.01088 3.08841 -1.14435 -1.06386 1.01366 3.06409 -3.08970 -1.01217 1.03825 -1.02853 1.12533 -3.11682 3.08795 -1.04137 0.99967 1.05324 -3.07608 -1.03504 3.09990 -0.03298 0.01707 -3.11582 -3.10227 0.01694 -0.01854 3.10066 2.88157 -1.25424 0.80525 -1.22051 0.92687 2.98636 0.80253 2.94990 -1.27379 -0.00413 3.13994 3.12890 -0.01022 0.00706 -3.14127 -3.11232 0.02254 2.70218 -0.45278 0.51055 -2.64440 -1.50431 1.62392 -0.00783 3.14090 3.13128 -0.00317 0.00638 3.14083 -3.12845 0.00600 -1.14187 0.97319 3.05902 0.96467 3.07972 -1.11763 3.13218 -1.03595 1.04988 -3.05641 1.14367 -0.97063 1.11816 -0.96494 -3.07924 -1.04783 -3.13093 1.03795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.027569 0.004197 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.944928e-07 Optimization completed on the basis of negligible forces. -- 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 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 14 15 15 16 16 16 17 17 18 18 20 21 21 21 22 22 22 23 23 23 24 24 24 12 21 12 19 23 19 9 10 13 7 8 11 12 9 25 26 10 27 28 29 30 31 32 14 15 16 33 34 17 35 18 36 19 37 38 20 39 20 40 41 22 42 43 44 45 46 24 47 48 49 50 51 1.3963 1.4975 1.2526 1.3993 1.4969 1.2535 1.4879 1.4859 1.4822 1.5566 1.5606 1.558 1.546 1.5397 1.1056 1.1028 1.5403 1.1014 1.1061 1.106 1.1192 1.1209 1.1046 1.4188 1.4206 1.542 1.1203 1.1048 1.413 1.0938 1.4115 1.0945 1.5191 1.1029 1.1087 1.4123 1.0959 1.4136 1.096 1.0957 1.531 1.1041 1.1018 1.1026 1.1038 1.106 1.5312 1.1042 1.1018 1.106 1.103 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 19 9 9 10 7 7 7 8 8 11 6 6 6 9 9 25 6 6 6 10 10 27 5 5 5 7 7 29 5 5 5 8 8 31 6 6 14 1 1 2 5 5 5 16 16 33 11 11 17 11 11 18 13 13 13 19 19 37 14 14 20 15 15 20 3 3 4 17 17 18 1 1 1 22 22 42 21 21 21 44 44 45 3 3 3 24 24 47 23 23 23 49 49 50 1 3 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 23 10 13 13 8 11 12 11 12 12 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 14 15 15 2 6 6 16 33 34 33 34 34 17 35 35 18 36 36 19 37 38 37 38 38 20 39 39 20 40 40 4 16 16 18 41 41 22 42 43 42 43 43 44 45 46 45 46 46 24 47 48 47 48 48 49 50 51 50 51 51 116.3753 116.5716 110.4998 111.3488 113.074 106.6587 113.8611 107.7829 112.4618 111.0895 104.9565 112.2991 107.8017 111.2678 108.2238 110.7215 106.2493 111.627 111.4033 108.3424 109.9248 108.4352 106.9372 110.9524 108.117 111.1168 109.1286 110.1786 107.2323 111.0364 111.1974 108.8849 109.828 108.5381 107.2383 121.7638 120.3116 117.8385 122.914 111.8784 125.1849 112.0067 112.0451 108.2437 109.5512 108.0317 106.7348 121.128 120.2397 118.6305 121.2116 119.7893 118.987 112.1909 113.0232 108.0772 108.4632 108.0296 106.8052 120.3896 119.5538 120.0565 120.3034 119.6372 120.0583 123.1874 110.418 126.39 119.1196 120.434 120.4452 110.7358 108.4082 103.5229 111.3489 112.1878 110.3111 110.71 110.9435 109.7189 109.0225 108.1613 108.2051 110.7205 108.513 103.549 111.3414 112.1001 110.2993 109.7479 110.8128 110.9065 108.1259 108.213 108.9526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 12 12 12 23 23 19 19 19 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 8 8 12 12 7 7 8 8 11 11 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 15 15 6 6 14 14 5 5 5 33 33 33 34 34 34 11 11 35 35 11 11 36 36 13 13 37 37 38 38 14 14 39 39 15 15 40 40 1 1 1 42 42 42 43 43 43 3 3 3 47 47 47 48 48 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 12 12 21 21 21 19 19 23 23 23 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 2 6 22 42 43 4 16 24 47 48 7 29 30 7 29 30 8 31 32 8 31 32 16 33 34 16 33 34 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 14 15 14 15 14 15 1 2 1 2 1 2 5 29 30 5 29 30 5 29 30 5 31 32 5 31 32 5 31 32 17 35 17 35 18 36 18 36 19 37 38 19 37 38 19 37 38 20 39 20 39 20 40 20 40 3 4 3 4 3 4 18 41 18 41 17 41 17 41 44 45 46 44 45 46 44 45 46 49 50 51 49 50 51 49 50 -1.1989 177.1495 85.7709 -36.6579 -153.8072 -2.6786 176.5842 -85.8887 36.5903 153.7854 -58.3966 -178.0318 64.5491 175.0636 55.4285 -61.9907 59.1305 -63.4814 178.575 -175.2974 62.0907 -55.8529 -165.7478 70.6735 -46.7508 69.1378 -54.4409 -171.8652 -54.7715 64.3518 -179.522 69.8696 -171.0071 -54.8809 -174.139 -55.0157 61.1105 55.0397 178.3485 -64.29 -70.4542 52.8546 170.2161 172.2384 -64.4529 52.9086 20.2797 -163.1666 141.7508 -41.6956 -97.3546 79.1991 154.3919 -27.3046 37.8815 -143.815 -83.9133 94.3902 57.9264 176.9548 -65.5593 -60.9493 58.0791 175.565 -177.0226 -57.9942 59.4917 -58.9334 64.4674 -178.5851 176.9226 -59.6767 57.2709 60.3414 -176.2579 -59.3103 177.6131 -1.8868 0.9776 -178.5224 -177.7471 0.9754 -1.0606 177.6619 165.2776 -71.6996 46.2802 -69.7537 53.2691 171.249 46.1556 169.1784 -72.8418 -0.2378 179.905 179.27 -0.5872 0.4031 -179.9835 -178.3294 1.2839 155.1322 -25.6342 29.5758 -151.1906 -85.8425 93.3911 -0.4467 179.9589 179.4097 -0.1847 0.365 179.9594 -179.2467 0.3477 -65.4239 55.7611 175.2688 55.2738 176.4588 -64.0335 179.4617 -59.3533 60.1544 -175.1735 65.4805 -55.6607 64.0113 -55.3347 -176.4759 -60.0897 -179.4357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:24,22,23,21,20,17,18,14,15,16,7,8,13,9,10,11,19,12,6,5,4,2,3,1/E:(6,7)(8,9)(11,12)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,21.1,22.1/rA:51OO1OO1NCCCCCC3C3CC3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s6;s1s2s6;s5;s11;s11;s13;s14;s15;s3s4s16;s17s18;s1;s21;s3;s23;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s16;s16;s17;s18;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3792739 0.0952589 0.0838657 -10.01974 -10.01946 -9.95406 -9.95041 -9.92672 -9.91606 -9.91438 -9.91409 -9.91249 -9.90296 -9.90287 -9.90252 -9.90205 -9.90027 -9.89987 -9.89300 -9.89191 -9.88911 -9.88653 -1.02560 -1.02193 -0.94346 -0.93994 -0.83596 -0.79117 -0.75142 -0.71919 -0.70183 -0.68687 -0.68555 -0.67384 -0.66707 -0.62425 -0.59935 -0.58132 -0.56794 -0.55172 -0.54028 -0.53278 -0.50401 -0.48971 -0.48718 -0.46765 -0.46435 -0.44911 -0.43328 -0.42288 -0.42093 -0.41697 -0.41210 -0.40647 -0.40316 -0.39859 -0.39472 -0.38759 -0.38688 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 0.1121 0.3339 2.6787 2.7018 -133.3266 -137.2707 -140.1905 -5.3443 0.9425 2.7649 3.6027 -0.3415 -3.2612 -5.3443 0.9425 2.7649 -108.8861 -2.5337 -30.9321 51.6336 41.4181 79.1350 17.5688 -12.5156 3.4249 37.8052 -11435.8442 -2670.2634 -1020.6847 -21.7283 -88.8746 8.4153 -162.0262 104.1352 -179.6746 -2465.8087 -2337.1861 -628.5847 -23.3853 78.0749 -24.1362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:24,22,23,21,20,17,18,14,15,16,7,8,13,9,10,11,19,12,6,5,4,2,3,1/E:(6,7)(8,9)(11,12)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,21.1,22.1/rA:51OO1OO1NCCCCCC3C3CC3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s6;s1s2s6;s5;s11;s11;s13;s14;s15;s3s4s16;s17s18;s1;s21;s3;s23;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s16;s16;s17;s18;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3740167 0.0916954 0.0816522 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= 277 279 280 280 280 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 15757 LenP2D= 48180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.17D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 280 280 280 280 280 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1093.93685731918 -1093.95217379766 -0.015316478479 -1094.26705262679 -0.314878829124 -1094.23762490604 0.029427720742 -1094.41256539413 -0.174940488081 -1094.43607767763 -0.023512283506 -1094.43669011596 -0.000612438332 -1094.43687515010 -0.000185034139 -1094.43689423606 -0.000019085962 -1094.43695684463 -0.000062608568 -1094.43695884434 -0.000001999708 -1094.43695820361 0.000000640726 -1094.43696055320 -0.000002349584 -1094.43696069701 -0.000000143808 -1094.43696070150 -0.000000004491 -1094.43696070161 -0.000000000113 -1094.43696070164 -0.000000000027 -1094.43696070 17 1.089989176569e+03 -6.710577750349e+03 2.447516435894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.41163307e-02 1.31346736e-01 1.05388806e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008449995 -0.008292093 0.016149697 0.029205814 0.020383927 -0.059142187 0.006245383 0.011163870 0.017046315 -0.016501623 -0.039902578 -0.054254402 0.000804850 -0.018184037 -0.004539278 -0.001160694 0.014308090 -0.004535452 0.001270409 0.001574123 -0.009435551 0.000031393 0.001944530 0.011072966 -0.003466100 0.008824258 -0.000451804 -0.005431424 0.010359555 -0.001295736 -0.003850228 0.003051099 0.000225099 -0.029029916 -0.020573325 0.041735499 0.001504718 0.013532899 -0.005483180 -0.000201490 0.002504175 -0.007546914 -0.000713746 0.002148815 0.007289897 0.010384864 0.002004310 -0.000734792 0.002832012 -0.003762189 -0.008698123 0.001804714 -0.003526586 0.008892023 0.015974038 0.031346544 0.045219814 0.003848456 -0.010066100 0.000028530 0.006305430 -0.003981239 0.007249374 -0.001104296 0.009233024 -0.005515438 -0.003589461 -0.002123041 0.009153207 -0.004462590 0.002957876 -0.009299354 -0.000540975 -0.003311246 0.001873291 -0.002332280 0.001496284 0.002229540 -0.003315426 0.001303010 -0.003053233 -0.000848940 -0.003239450 -0.001500470 0.001483019 -0.001058706 0.003839192 -0.000253154 -0.003065204 0.001535457 -0.000765925 -0.003299608 -0.002291026 0.002451703 -0.000931212 -0.002445225 0.002441434 -0.002138844 0.001472126 0.003237745 0.002466917 0.005600074 0.000108033 -0.000637692 -0.001473995 -0.000005677 -0.000429665 0.001514443 -0.004136740 -0.002017091 -0.003417357 -0.000199640 -0.006576571 -0.001858647 0.001169795 -0.002206156 -0.003974436 0.000805564 -0.002295972 0.004293006 0.001901364 -0.004939154 0.000097419 0.001796944 0.002152675 0.000748879 0.005418644 0.004681875 -0.001985914 0.000855620 -0.000988908 -0.001923161 -0.002918193 -0.000562420 0.004818226 0.005263090 0.002581762 0.002233377 -0.003173457 0.000026043 -0.000199072 -0.006355188 -0.002479028 -0.003217886 -0.006057965 -0.001264555 0.001403536 0.000667874 -0.002096148 -0.001132799 0.001052213 0.003903159 0.003684446 0.059142187 0.011317218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1094.45378183581 -1094.45381946530 -0.000037629497 -1094.45381965068 -0.000000185379 -1094.45381962984 0.000000020846 -1094.45381970003 -0.000000070195 -1094.45381970322 -0.000000003192 -1094.45381970341 -0.000000000185 -1094.45381970336 0.000000000049 -1094.45381970 8 1.089026678844e+03 -6.658198893910e+03 2.421924495340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802852 -18.801394 -18.757609 -18.756862 -13.985651 -10.026312 -10.023254 -9.955769 -9.954413 -9.933774 -9.919874 -9.918162 -9.914839 -9.913879 -9.908793 -9.906759 -9.906498 -9.906228 -9.904260 -9.903561 -9.895763 -9.893894 -9.893467 -9.892759 -1.003698 -1.002077 -0.926275 -0.925681 -0.841016 -0.783210 -0.746472 -0.716092 -0.698574 -0.687150 -0.683229 -0.671909 -0.666164 -0.623653 -0.594883 -0.577453 -0.568539 -0.551925 -0.539825 -0.531840 -0.504168 -0.490852 -0.486725 -0.462478 -0.461225 -0.446211 -0.431863 -0.423261 -0.419052 -0.412571 -0.410030 -0.406184 -0.400284 -0.394254 -0.393713 -0.391106 -0.384977 -0.376844 -0.372980 -0.366902 -0.358950 -0.354876 -0.351036 -0.344846 -0.339570 -0.337894 -0.328368 -0.321914 -0.321681 -0.319587 -0.313890 -0.306147 -0.302236 -0.300166 -0.295256 -0.291041 -0.284632 -0.282104 -0.268386 -0.253985 -0.253514 -0.233699 -0.225967 -0.225534 -0.213783 -0.162819 -0.055904 -0.042660 -0.038006 -0.023606 0.048783 0.055439 0.075212 0.082085 0.086683 0.091031 0.098214 0.099832 0.102274 0.104846 0.110157 0.113461 0.118253 0.127686 0.133326 0.135656 0.135996 0.139325 0.142291 0.148637 0.149241 0.152569 0.157720 0.159770 0.161419 0.166887 0.167951 0.168709 0.173580 0.178197 0.181825 0.189186 0.192575 0.195602 0.196621 0.200976 0.203826 0.204800 0.208663 0.216743 0.222598 0.230549 0.234697 0.237885 0.241686 0.245374 0.254714 0.256877 0.262919 0.266066 0.269706 0.270757 0.274677 0.283287 0.286533 0.293619 0.297122 0.300546 0.306042 0.308982 0.309422 0.317787 0.329181 0.333416 0.339308 0.342522 0.348753 0.354257 0.357794 0.365136 0.368928 0.373023 0.375581 0.387819 0.394397 0.399090 0.403951 0.404634 0.414338 0.422543 0.427424 0.435000 0.437088 0.439387 0.452144 0.457021 0.458516 0.464229 0.483489 0.490569 0.495802 0.504867 0.513975 0.522325 0.527652 0.534039 0.544148 0.561692 0.567746 0.572943 0.588793 0.605997 0.609848 0.621641 0.628627 0.637452 0.659357 0.672349 0.698807 0.712918 0.733108 0.755695 0.778910 0.788675 0.794957 0.806044 0.808987 0.819574 0.827285 0.832155 0.854615 0.860884 0.872358 0.875359 0.882575 0.896681 0.902130 0.906671 0.924541 0.933651 0.937566 0.942047 0.955723 0.973909 0.981199 1.001556 1.007484 1.012985 1.024334 1.035746 1.037645 1.056175 1.060390 1.070537 1.077235 1.086594 1.088262 1.091556 1.103515 1.117670 1.125229 1.134708 1.151305 1.162720 1.184901 1.198703 1.208359 1.221927 1.232222 1.238589 1.257387 1.275716 1.278933 1.300632 1.327815 1.374499 1.385255 1.432525 1.459207 1.516592 1.549060 1.612953 1.668555 1.706098 1.731659 1.783115 22.322061 22.411671 22.476234 22.487805 22.490078 22.542909 22.560396 22.586576 22.604126 22.608849 22.613228 22.614346 22.648682 22.666746 22.684998 22.687249 22.711000 22.722406 22.788348 31.565473 41.507874 41.518265 41.548930 41.579048 29.115510 29.115851 29.117113 29.116658 22.048891 15.957303 15.955668 15.959633 15.959704 15.957417 15.954835 15.958113 15.957447 15.957673 15.955097 15.955450 15.955445 15.956102 15.954259 15.954246 15.956163 15.956815 15.956923 15.956058 2.481212 2.485258 2.813206 2.813122 1.676341 1.477360 1.469955 1.530514 1.523454 1.527808 1.448608 1.591427 1.609053 1.589086 1.619921 1.554677 1.407467 1.496122 1.473712 1.505297 1.523951 1.642602 1.349263 1.262165 1.118430 1.264181 1.211260 1.288048 1.560279 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57.405618 57.399962 57.406521 57.402208 57.413672 57.410839 57.380641 57.382279 57.387172 57.387256 57.397146 57.397509 57.392375 57.390429 57.384192 80.072194 105.849986 105.848676 105.841301 105.838320 1.089026678844D+03 PT12261.900S 2017-11-20T17:09:19.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85932 0.94451 0.89522 1.12726 1.18844 1.13127 0.31029 0.39660 0.27927 1.13243 0.85922 0.97047 0.84139 1.15202 1.09531 1.17029 0.33358 0.35095 0.29662 1.13235 0.85931 0.94892 0.88115 1.01498 1.23881 1.18789 0.18007 0.44488 0.36774 1.13244 0.85924 0.97252 0.83295 1.27471 1.04209 1.09954 0.39507 0.31465 0.29266 1.15952 0.83070 0.83795 0.79134 0.89796 1.18645 0.89048 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18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85927 0.94827 0.91233 1.10452 1.19189 1.11799 0.30702 0.41002 0.29271 1.13252 0.85915 0.97422 0.86111 1.15731 1.08706 1.13518 0.35414 0.37013 0.30195 1.13243 0.85925 0.95312 0.89731 1.00409 1.24562 1.15890 0.19870 0.46845 0.34931 1.13253 0.85916 0.97578 0.85549 1.27557 1.02213 1.08001 0.41537 0.37006 0.26170 1.15942 0.83082 0.83170 0.76797 0.89964 1.20582 0.89848 0.05068 0.39296 0.02707 1.17434 0.81380 0.71808 0.62058 0.84417 0.84800 0.89701 -0.00069 -0.01526 -0.00054 1.17426 0.81411 0.71930 0.67616 0.87557 0.91653 0.87852 0.09008 0.21340 0.15949 1.17427 0.81410 0.72087 0.67045 0.86287 0.91095 0.89217 0.07165 0.20219 0.17164 1.17432 0.81415 0.72810 0.65031 0.86201 0.91698 0.85312 0.08679 0.18839 0.12270 1.17431 0.81415 0.72721 0.65550 0.88320 0.91931 0.83359 0.07712 0.18574 0.09747 1.17441 0.81381 0.74967 0.45193 0.79050 0.86084 0.92027 0.17946 -0.10520 -0.24985 1.17468 0.81372 0.80218 0.28708 0.85566 0.77164 0.79403 0.10892 0.13341 0.03866 1.17433 0.81421 0.73144 0.62694 0.80349 0.89726 0.93190 0.02732 0.17937 0.14966 1.17437 0.81400 0.75089 0.56037 0.78539 0.89750 0.93400 0.21370 0.05949 0.19440 1.17437 0.81401 0.75132 0.55547 0.78255 0.90655 0.92837 0.20227 0.08463 0.16858 1.17423 0.81413 0.72588 0.65309 0.84309 0.92334 0.92729 0.08711 0.20218 0.17231 1.17441 0.81410 0.75370 0.53536 0.77775 0.90045 0.92764 0.20652 0.09430 0.06787 1.17441 0.81411 0.75364 0.53428 0.78023 0.89534 0.93041 0.22079 0.03963 0.10837 1.17469 0.81391 0.80620 0.26482 0.89056 0.72294 0.80662 0.05167 0.16281 0.06225 1.17442 0.81416 0.75513 0.54037 0.78154 0.91225 0.90926 0.23058 0.14944 -0.02312 1.17445 0.81419 0.75109 0.60574 0.74888 0.84324 0.98021 0.10230 0.05983 0.17875 1.17423 0.81439 0.72775 0.67580 0.92353 0.85519 0.93954 0.21187 0.10710 0.23646 1.17444 0.81421 0.75073 0.60531 0.66655 0.92969 0.97707 0.04688 0.11854 0.17928 1.17423 0.81441 0.72800 0.67378 0.90813 0.87750 0.93203 0.18936 0.14143 0.22554 0.51186 0.25688 0.51378 0.26366 0.51540 0.26549 0.51189 0.26959 0.51625 0.26899 0.51234 0.28403 0.50994 0.29197 0.51917 0.27594 0.51061 0.30376 0.51285 0.24402 0.51821 0.24504 0.51678 0.24989 0.51028 0.24143 0.50203 0.24456 0.51629 0.25781 0.51638 0.25922 0.51588 0.25498 0.51031 0.25461 0.51626 0.26280 0.50830 0.23901 0.50872 0.26606 0.50704 0.27585 0.51020 0.25572 0.51615 0.26130 0.50714 0.27597 0.50846 0.24263 0.50865 0.26425 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 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.276415 -0.232788 -0.267183 -0.247794 -0.064551 0.100521 -0.517425 -0.491162 -0.396881 -0.367613 0.414157 0.220022 -0.335925 -0.384126 -0.368123 -0.522663 -0.252112 -0.251215 0.243544 -0.244020 -0.258671 -0.665852 -0.262701 -0.664404 0.231263 0.222559 0.219113 0.218521 0.214762 0.203631 0.198087 0.204895 0.185632 0.243130 0.236751 0.233334 0.248299 0.253401 0.225900 0.224401 0.229138 0.235077 0.220941 0.252681 0.225226 0.217105 0.234086 0.222541 0.216892 0.248913 0.227099 0.00000 -3.71102009e-02 -7.86874841e-03 1.25857004e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0943 -0.0200 3.1990 3.2004 -128.6800 -136.2320 -142.8110 -2.1106 0.3842 4.5949 7.2276 -0.3243 -6.9033 -2.1106 0.3842 4.5949 -132.9683 -7.7086 -22.5613 46.6559 25.8977 108.1462 28.2163 -13.0914 2.8559 31.4581 -11459.1247 -2681.6704 -1065.1195 124.9854 -216.1032 -30.6708 -109.4450 21.6823 -144.6566 -2479.2552 -2494.0549 -633.0981 0.4065 56.0907 -41.9597 0 -1094.4538197 8.436E-9 9.328E-6 5.3735801,-0.2411285,-5.1324516,-1.569167,0.2856483,3.4162066 C01 [X(C19H27N1O4)] -0.0371102 -0.0078687 1.25857 @ 0.000002838 -0.000005269 0.000019543 -0.000008286 -0.000000321 0.000008468 -0.000008854 -0.000006933 0.000004628 0.000003257 0.000020929 -0.000000505 0.000008062 0.000007590 0.000012821 -0.000017584 -0.000006508 0.000016785 -0.000004596 0.000011657 -0.000003131 0.000002403 0.000003104 -0.000001537 0.000006397 0.000008001 -0.000018601 0.000001022 -0.000009174 0.000011551 -0.000007603 0.000014111 0.000003443 0.000028654 0.000019713 -0.000008650 -0.000019997 -0.000010053 -0.000025295 0.000004335 -0.000001311 -0.000010575 0.000001858 -0.000004024 0.000003597 0.000017905 0.000003719 0.000030454 0.000001559 0.000005308 -0.000011719 0.000002332 -0.000000925 -0.000002097 -0.000019400 -0.000021732 -0.000026548 0.000002341 -0.000004839 -0.000002973 -0.000021970 -0.000005093 0.000010600 0.000007100 -0.000002753 0.000011693 0.000012152 0.000000558 -0.000001212 0.000006533 -0.000017062 -0.000004523 0.000001059 0.000000724 0.000004137 0.000000259 0.000006157 0.000000617 0.000001664 -0.000000576 0.000005250 0.000000770 -0.000006312 0.000002971 0.000004678 0.000007950 -0.000000469 0.000002293 0.000005431 0.000001216 -0.000001398 -0.000001402 -0.000006010 -0.000006455 -0.000003598 -0.000000543 0.000011609 0.000004830 0.000006675 0.000002671 0.000007375 -0.000002227 0.000006191 0.000007351 -0.000007388 -0.000001628 -0.000003661 0.000001765 -0.000007512 -0.000003323 -0.000004916 -0.000000065 -0.000003714 -0.000022062 0.000004788 0.000004970 -0.000009587 0.000000478 -0.000004991 -0.000001738 0.000001613 -0.000002788 -0.000008038 0.000002594 -0.000001002 0.000009012 -0.000000136 -0.000002065 0.000007002 -0.000003902 0.000005315 0.000009327 -0.000008480 -0.000001845 0.000016496 -0.000002576 -0.000000056 0.000016893 0.000003489 -0.000006388 -0.000012120 -0.000008167 -0.000008488 -0.000011395 -0.000003829 -0.000005127 -0.000003549 -0.000000814 0.000006589 -0.000008429 0.000000346 -0.000000048 0.000000889 306.2075999999998 AuxInfo=1/0/N:24,22,23,21,20,17,18,14,15,16,7,8,13,9,10,11,19,12,6,5,4,2,3,1/E:(6,7)(8,9)(11,12)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,21.1,22.1/rA:51OO1OO1NCCCCCC3C3CC3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s6;s1s2s6;s5;s11;s11;s13;s14;s15;s3s4s16;s17s18;s1;s21;s3;s23;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s16;s16;s17;s18;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000210796 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H27NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:24,22,23,21,20,17,18,14,15,16,7,8,13,9,10,11,19,12,6,5,4,2,3,1/E:(6,7)(8,9)(11,12)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,21.1,22.1/rA:51OO1OO1NCCCCCC3C3CC3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s6;s1s2s6;s5;s11;s11;s13;s14;s15;s3s4s16;s17s18;s1;s21;s3;s23;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s16;s16;s17;s18;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11906.inp" -scrdir="/scratch/" chk=000210796-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 000210796 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000377 0.000074 0.084047 0.024206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.616584e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2052.7939173801 294 684 294 90 90 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 51 51 51 1.00e+00 60 F C19H27NO4 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 0 306.2075999999998 AuxInfo=1/0/N:24,22,23,21,20,17,18,14,15,16,7,8,13,9,10,11,19,12,6,5,4,2,3,1/E:(6,7)(8,9)(11,12)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,21.1,22.1/rA:51OO1OO1NCCCCCC3C3CC3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s6;s1s2s6;s5;s11;s11;s13;s14;s15;s3s4s16;s17s18;s1;s21;s3;s23;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s16;s16;s17;s18;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3740167 0.0916954 0.0816522 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= 19701 NPrTT= 99375 LenC2= 15757 LenP2D= 48180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.17D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 277 277 277 277 277 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1093.95487592216 -1094.11023358944 -0.155357667289 -1094.17959261422 -0.069359024777 -1093.57472610799 0.604866506236 -1094.40770197113 -0.832975863142 -1094.45088866808 -0.043186696952 -1094.45354253012 -0.002653862039 -1094.45377029522 -0.000227765098 -1094.45381243250 -0.000042137286 -1094.45382027492 -0.000007842419 -1094.45375829298 0.000061981941 -1094.45376130493 -0.000003011950 -1094.45375983030 0.000001474626 -1094.45376183142 -0.000002001113 -1094.45376184597 -0.000000014549 -1094.45376184760 -0.000000001630 -1094.45376184784 -0.000000000239 -1094.45376184785 -0.000000000010 -1094.45376185 18 1.089027030878e+03 -6.658199554828e+03 2.421924844723e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 3.22D+02 6.69D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.46D+02 2.59D+00. 153 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 3.74D-01 3.72D-02. 153 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.25D-04 6.02D-04. 81 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 1.05D-08 9.13D-06. 3 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 9.66D-13 7.81D-08. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 5.40D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 699 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.204 9.680 221.523 -6.174 4.586 199.356 312.472 22.826 372.988 -11.025 21.815 423.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7401.200S 2017-11-20T17:40:33.000+01:00 -18.80284 -18.80139 -18.75761 -18.75685 -13.98565 -10.02631 -10.02325 -9.95577 -9.95441 -9.93378 -9.91987 -9.91816 -9.91482 -9.91388 -9.90880 -9.90675 -9.90649 -9.90622 -9.90425 -9.90355 -9.89575 -9.89389 -9.89346 -9.89277 -1.00370 -1.00208 -0.92627 -0.92568 -0.84101 -0.78321 -0.74647 -0.71609 -0.69857 -0.68715 -0.68323 -0.67191 -0.66616 -0.62365 -0.59488 -0.57745 -0.56854 -0.55192 -0.53983 -0.53184 -0.50416 -0.49085 -0.48673 -0.46248 -0.46122 -0.44621 -0.43186 -0.42326 -0.41905 -0.41257 -0.41003 -0.40618 -0.40028 -0.39425 -0.39371 -0.39110 -0.38498 -0.37684 -0.37298 -0.36690 -0.35895 -0.35487 -0.35104 -0.34485 -0.33957 -0.33789 -0.32837 -0.32191 -0.32168 -0.31958 -0.31389 -0.30615 -0.30223 -0.30016 -0.29526 -0.29104 -0.28463 -0.28210 -0.26838 -0.25398 -0.25352 -0.23370 -0.22597 -0.22553 -0.21378 -0.16282 -0.05591 -0.04266 -0.03800 -0.02360 0.04878 0.05544 0.07523 0.08209 0.08669 0.09103 0.09822 0.09982 0.10228 0.10485 0.11017 0.11347 0.11826 0.12770 0.13333 0.13566 0.13600 0.13932 0.14228 0.14864 0.14924 0.15257 0.15773 0.15977 0.16143 0.16689 0.16795 0.16871 0.17359 0.17821 0.18183 0.18919 0.19257 0.19560 0.19662 0.20098 0.20383 0.20480 0.20867 0.21673 0.22260 0.23055 0.23471 0.23789 0.24171 0.24538 0.25471 0.25690 0.26292 0.26609 0.26970 0.27077 0.27467 0.28329 0.28654 0.29364 0.29718 0.30054 0.30604 0.30899 0.30943 0.31779 0.32918 0.33343 0.33932 0.34253 0.34876 0.35426 0.35778 0.36517 0.36893 0.37303 0.37561 0.38784 0.39441 0.39916 0.40395 0.40464 0.41439 0.42255 0.42740 0.43502 0.43710 0.43937 0.45213 0.45702 0.45850 0.46425 0.48350 0.49056 0.49580 0.50486 0.51397 0.52232 0.52767 0.53403 0.54415 0.56170 0.56777 0.57298 0.58881 0.60600 0.60989 0.62158 0.62863 0.63746 0.65938 0.67236 0.69879 0.71291 0.73311 0.75573 0.77893 0.78868 0.79497 0.80605 0.80902 0.81959 0.82730 0.83218 0.85461 0.86088 0.87239 0.87536 0.88260 0.89669 0.90214 0.90667 0.92455 0.93365 0.93760 0.94206 0.95572 0.97393 0.98121 1.00155 1.00750 1.01299 1.02435 1.03574 1.03764 1.05617 1.06038 1.07053 1.07723 1.08660 1.08827 1.09156 1.10352 1.11767 1.12523 1.13472 1.15131 1.16273 1.18490 1.19871 1.20833 1.22194 1.23222 1.23858 1.25736 1.27570 1.27893 1.30063 1.32783 1.37448 1.38525 1.43254 1.45922 1.51659 1.54906 1.61298 1.66856 1.70610 1.73165 1.78312 22.32207 22.41167 22.47624 22.48782 22.49007 22.54291 22.56040 22.58658 22.60412 22.60886 22.61324 22.61434 22.64868 22.66675 22.68500 22.68725 22.71101 22.72241 22.78835 31.56547 41.50788 41.51827 41.54893 41.57906 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 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.276399 -0.232800 -0.267184 -0.247810 -0.064514 0.100706 -0.517439 -0.490858 -0.396895 -0.367624 0.414214 0.219865 -0.335897 -0.384156 -0.368181 -0.522742 -0.252140 -0.251249 0.243540 -0.243959 -0.258788 -0.665721 -0.262598 -0.664478 0.231320 0.222563 0.219067 0.218399 0.214755 0.203597 0.198130 0.204889 0.185593 0.243159 0.236705 0.233302 0.248310 0.253425 0.225908 0.224402 0.229094 0.235095 0.220957 0.252649 0.225197 0.217075 0.234052 0.222527 0.216897 0.248925 0.227115 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N C C C C C C C C C C C C C C C C C C C -0.276399 -0.232800 -0.267184 -0.247810 -0.064514 0.100706 -0.063556 -0.053392 0.021457 0.035395 0.414214 0.219865 0.092855 -0.147451 -0.134879 -0.021007 -0.026233 -0.026847 0.243540 -0.014865 0.197264 0.029200 0.193981 0.028459 0.00000 -3.72411780e-02 -2.10711950e-01 -1.24084989e+00 2.42204048e+02 9.68016477e+00 2.21522617e+02 -6.17412761e+00 4.58621569e+00 1.99356491e+02 -9.2682 -3.8844 -0.0003 0.0004 0.0007 4.1949 6.6571 15.0946 22.8954 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.2729 14.9928 22.8810 31.2722 36.2573 42.7818 49.7230 69.3900 77.5698 91.2568 112.4703 118.5680 139.7625 157.3956 160.6674 199.0961 207.3299 213.3159 235.9190 255.1666 272.4672 304.0478 313.0888 324.1407 335.7040 357.0863 383.2320 402.4262 402.4858 421.1487 454.6963 485.2334 486.5128 499.5322 505.1673 562.7345 573.9859 617.6612 662.4936 672.2668 694.2529 704.6166 720.9530 746.5707 769.2276 786.6525 799.5088 803.2634 811.5039 817.8095 818.8411 848.6108 874.1437 903.5144 913.4883 939.0781 949.7715 974.7865 991.8101 994.0269 996.5373 1011.7390 1017.0249 1021.9373 1028.5372 1046.1895 1052.6451 1069.7419 1087.0729 1092.4453 1095.2755 1097.6335 1120.2594 1125.0920 1137.7825 1154.0580 1156.3256 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