Gaussian 09 GINC-KIMIK2075 CBGUSER 000290102 EM64L-G09RevD.01 12-Apr-2018 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 302.2188999999998 0 1 AuxInfo=1/0/N:21,22,24,23,16,18,12,9,11,20,8,15,7,14,6,13,19,10,17,5,4,1,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.3,14.3,16.3,17.3,18.3,19.3,22.1/rA:51O1OONCCCCCC3CC3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s5;s9;s6;s1s7s11;s10;s4s8;s12s14;s2s10;s14;s3s17;s18s19;s4;s4;s2;s3;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s15;s15;s16;s18;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7906.inp" -scrdir="/scratch/" chk=000290102.chk nprocshared=4 mem=3GB #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 000290102 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 14 12 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 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 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 2 0 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 R53 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 15 16 17 18 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 13 17 23 19 24 15 21 22 6 7 8 10 9 12 25 13 26 27 15 28 29 11 30 31 14 17 13 32 33 16 34 16 18 35 36 37 19 20 38 20 39 40 41 42 43 44 45 46 47 48 49 50 51 1.2111 1.3785 1.4497 1.3873 1.448 1.5016 1.4938 1.4952 1.5668 1.5493 1.5503 1.5317 1.5395 1.4999 1.1315 1.5076 1.1109 1.1123 1.5374 1.1114 1.1103 1.5281 1.1129 1.1068 1.4172 1.4092 1.5147 1.109 1.1089 1.3387 1.0874 1.4679 1.3991 1.1158 1.1111 1.0889 1.4244 1.3971 1.0887 1.393 1.0863 1.1012 1.102 1.0994 1.0994 1.1013 1.1017 1.0941 1.0958 1.096 1.0938 1.0974 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 17 19 15 15 21 6 6 6 7 7 8 5 5 5 9 9 12 5 5 5 13 13 26 5 5 5 15 15 28 6 6 6 11 11 30 5 5 14 9 9 9 13 13 32 6 6 16 1 1 7 10 10 16 4 4 4 8 8 35 12 12 14 2 2 10 14 14 20 3 3 17 18 18 19 4 4 4 40 40 41 4 4 4 43 43 44 2 2 2 46 46 47 3 3 3 49 49 50 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 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 23 24 21 22 22 7 8 10 8 10 10 9 12 25 12 25 25 13 26 27 26 27 27 15 28 29 28 29 29 11 30 31 30 31 31 14 17 17 13 32 33 32 33 33 16 34 34 7 11 11 16 18 18 8 35 36 35 36 36 14 37 37 10 19 19 20 38 38 17 20 20 19 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 118.9773 117.3598 111.248 110.0596 109.9113 110.7744 107.1034 111.2385 109.4805 105.7041 112.578 111.4333 112.9998 106.4279 112.2007 107.2703 106.0139 113.9084 109.437 109.3144 108.3652 110.1925 105.2586 113.0898 109.2897 110.0559 109.6134 109.7745 104.677 112.8335 108.9404 110.0211 109.4658 109.8004 105.5135 119.7536 122.1993 117.9096 111.031 110.5577 110.6192 109.9139 108.7966 105.777 120.7697 116.7429 122.4307 122.1534 121.7545 116.0439 119.9005 120.9507 119.1061 109.6808 107.8781 113.3486 109.4541 109.742 106.6257 121.1817 122.1678 116.6375 114.6439 125.1048 120.2509 120.7605 119.9851 119.2543 115.169 124.3069 120.5239 119.2673 119.488 121.2419 109.0944 108.9711 114.8529 106.9888 108.4809 108.1697 114.9756 108.9988 108.9508 108.4604 108.238 106.9224 110.5299 109.8096 101.5998 111.1861 111.6309 111.7014 110.356 101.6049 110.5194 110.9304 111.9564 111.023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 23 23 17 17 17 24 24 19 19 19 21 21 21 22 22 22 15 15 15 22 22 22 15 15 15 21 21 21 7 7 7 8 8 8 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 7 7 7 10 10 10 6 6 7 7 8 8 5 5 5 12 12 12 25 25 25 5 5 9 9 25 25 5 5 26 26 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 5 5 17 17 5 5 14 14 9 9 32 32 33 33 6 6 34 34 10 10 18 18 10 10 16 16 2 2 10 10 14 14 38 38 3 3 17 17 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 17 17 23 23 23 19 19 24 24 24 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 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 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 19 46 47 48 17 20 49 50 51 8 35 36 8 35 36 40 41 42 40 41 42 43 44 45 43 44 45 9 12 25 9 12 25 9 12 25 13 26 27 13 26 27 13 26 27 15 28 29 15 28 29 15 28 29 14 17 14 17 14 17 11 30 31 11 30 31 11 30 31 16 34 16 34 16 34 1 11 1 11 1 11 4 35 36 4 35 36 4 35 36 13 32 33 13 32 33 13 32 33 16 18 16 18 2 19 2 19 1 7 1 7 1 7 14 37 14 37 12 37 12 37 20 38 20 38 3 20 3 20 19 39 19 39 18 39 18 39 -171.4694 8.7845 55.4151 -67.6146 174.0156 -176.1341 4.0208 -63.7626 178.5159 60.6179 -71.7173 169.1367 51.3167 166.2105 47.0645 -70.7554 178.3604 61.8757 -59.6327 -59.4816 -175.9662 62.5254 60.3218 -61.6709 -178.0118 -62.5392 175.468 59.1271 -51.9974 75.4196 -168.6293 67.3372 -165.2458 -49.2946 -169.2569 -41.8398 74.1113 48.009 -73.4516 171.7516 -69.8851 168.6543 53.8575 168.6145 47.1539 -67.6429 68.7626 -53.6369 -168.0646 -171.0731 66.5274 -47.9003 -53.8135 -176.213 69.3593 24.2902 -160.0626 -96.0123 79.6349 144.5102 -39.8427 55.8192 -65.968 178.8175 -72.0292 166.1836 50.969 171.9366 50.1494 -65.0652 33.9957 -148.6776 161.0082 -21.6651 -82.2016 95.1252 134.5274 -47.958 -103.4191 74.0954 11.2611 -171.2243 -153.4311 -35.2594 81.4301 -31.2124 86.9594 -156.3512 83.2405 -158.5877 -41.8982 -52.9831 -175.2544 67.9139 68.507 -53.7643 -170.5959 -176.1042 61.6245 -55.2071 4.1705 -178.2266 -171.6617 5.9413 -2.2267 177.5328 173.4971 -6.7435 -133.2414 49.2332 -10.597 171.8777 104.7932 -72.7321 -4.5624 176.7947 178.2662 -0.3767 -16.0295 162.6854 166.3234 -14.9618 -1.6395 178.4746 175.9822 -3.9037 3.2376 -176.911 -176.4952 3.3562 -1.942 178.659 177.9447 -1.4543 -179.0771 0.311 1.0857 -179.5262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 306 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= 17660 LenP2D= 55261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.09D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00174 0.00354 0.00425 0.00444 0.00485 0.00520 0.00564 0.00775 0.00859 0.01069 0.01182 0.01437 0.01541 0.01666 0.01755 0.01845 0.01865 0.02001 0.02073 0.02116 0.02159 0.02180 0.02199 0.02356 0.02462 0.02514 0.03749 0.03837 0.04175 0.04348 0.04419 0.04541 0.04673 0.04877 0.05156 0.05372 0.05501 0.05623 0.06021 0.06821 0.06927 0.07192 0.07228 0.07296 0.07700 0.08163 0.08376 0.08761 0.08878 0.09216 0.09369 0.09497 0.09933 0.10046 0.10620 0.10709 0.10959 0.12568 0.12809 0.13186 0.14484 0.15611 0.15824 0.15938 0.15955 0.15979 0.16000 0.16001 0.16004 0.16012 0.16015 0.16030 0.16041 0.16075 0.16170 0.16250 0.16578 0.17573 0.17734 0.18961 0.20502 0.20610 0.22550 0.22688 0.23581 0.24160 0.24544 0.24642 0.24989 0.25002 0.25592 0.26303 0.26842 0.27567 0.28173 0.28362 0.29292 0.29506 0.30096 0.30594 0.30863 0.31195 0.31517 0.32074 0.32213 0.32332 0.32442 0.32475 0.32658 0.32688 0.32719 0.32784 0.32949 0.33315 0.33408 0.33493 0.33541 0.33573 0.33677 0.33723 0.33900 0.33988 0.34154 0.34340 0.34384 0.34395 0.34459 0.34656 0.34939 0.34960 0.35094 0.35309 0.35907 0.38384 0.38753 0.39675 0.40724 0.44925 0.45192 0.45861 0.46640 0.49327 0.52413 0.55553 0.73916 0.91508 RFO step: Lambda=-1.70934510D-08. 1 2 3 0.00283669 0.00000620 0.00000000 0.00000357 0.00000024 0.00000024 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 R53 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 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2.91538 2.08990 2.07701 2.93623 2.08701 2.09251 2.71845 2.68719 2.87879 2.08467 2.09760 2.56867 2.07570 2.77500 2.67363 2.09362 2.11244 2.07393 2.71051 2.65746 2.07128 2.66505 2.06650 2.08806 2.08332 2.11672 2.11839 2.08854 2.08843 2.09270 2.08183 2.08078 2.09172 2.07851 2.09261 2.04786 2.04865 1.97151 1.94106 1.94216 1.90460 1.88063 1.94977 1.90101 1.83308 1.99283 1.96573 1.98031 1.86086 1.93843 1.85624 1.85226 1.97765 1.88286 1.91736 1.88059 1.90831 1.89499 2.00749 1.90261 1.89207 1.87876 1.90663 1.87184 1.96865 1.93135 1.89531 1.90451 1.90405 1.85641 2.08033 2.14499 2.04999 1.92675 1.94766 1.89706 1.91335 1.88597 1.89161 2.11079 2.05888 2.10967 2.14013 2.14578 1.99727 2.10373 2.10341 2.07438 1.95888 1.86194 1.94136 1.92179 1.90882 1.86846 2.12528 2.11034 2.04756 2.08584 2.08476 2.11121 2.12040 2.07574 2.08704 2.02070 2.16248 2.09997 2.07543 2.09473 2.11301 1.90713 1.92537 1.97095 1.88154 1.89077 1.88568 1.98016 1.91435 1.91489 1.88289 1.88326 1.88570 1.93038 1.93334 1.82901 1.92173 1.91586 1.93177 1.93892 1.83299 1.94542 1.91596 1.91384 1.91522 -2.17839 1.01892 0.91165 -1.22412 2.97519 3.07830 -0.05422 -1.02350 -3.09381 1.11658 -1.12537 3.05151 1.01966 2.95942 0.85311 -1.17874 3.14145 1.07588 -1.03613 -0.94393 -3.00950 1.16168 1.10193 -1.00486 -3.07360 -1.11264 3.06376 0.99502 -0.89918 1.32191 -2.92867 1.16246 -2.89964 -0.86704 -2.91833 -0.69724 1.33535 0.89182 -1.18856 3.03184 -1.15697 3.04583 0.98305 2.98454 0.90416 -1.15862 1.28734 -0.82403 -2.85623 -2.93190 1.23991 -0.79229 -0.88945 -3.00082 1.25016 0.44397 -2.83571 -1.61845 1.38506 2.58349 -0.69619 0.94716 -1.19191 3.05984 -1.29596 2.84816 0.81672 2.97942 0.84035 -1.19108 0.55426 -2.68064 2.78952 -0.44537 -1.48339 1.56490 2.19824 -0.94169 -2.00327 1.14000 0.05321 -3.08672 -2.89774 -0.82636 1.22218 -0.77339 1.29798 -2.93666 1.25367 -2.95814 -0.90960 -0.92774 -3.06014 1.13794 1.22629 -0.90612 -2.99122 -3.03543 1.11535 -0.96975 0.00326 3.08210 -3.00772 0.07112 0.07025 -3.12792 3.07601 -0.12216 -2.21022 0.92970 -0.05776 3.08216 2.00052 -1.14275 -0.08970 3.05252 -3.13527 0.00695 -0.21162 2.92937 2.99169 -0.15050 0.01001 -3.13694 3.08989 -0.05706 0.04621 -3.10411 -3.03884 0.09402 -0.04129 3.10707 3.10569 -0.02913 3.12221 -0.02623 -0.00992 3.12483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.021338 0.002838 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.494384e-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 R53 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 15 16 17 18 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 13 17 23 19 24 15 21 22 6 7 8 10 9 12 25 13 26 27 15 28 29 11 30 31 14 17 13 32 33 16 34 16 18 35 36 37 19 20 38 20 39 40 41 42 43 44 45 46 47 48 49 50 51 1.2611 1.4108 1.479 1.406 1.4653 1.4875 1.4792 1.4776 1.5812 1.5797 1.567 1.5582 1.5547 1.5164 1.1136 1.5241 1.1095 1.1029 1.5428 1.1059 1.0991 1.5537 1.1044 1.1073 1.4385 1.422 1.5235 1.1032 1.11 1.3593 1.0984 1.4685 1.4149 1.1079 1.1178 1.0975 1.4343 1.4062 1.0961 1.4103 1.0936 1.105 1.1025 1.1201 1.121 1.1052 1.1052 1.1074 1.1017 1.1011 1.1069 1.0999 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 17 19 15 15 21 6 6 6 7 7 8 5 5 5 9 9 12 5 5 5 13 13 26 5 5 5 15 15 28 6 6 6 11 11 30 5 5 14 9 9 9 13 13 32 6 6 16 1 1 7 10 10 16 4 4 4 8 8 35 12 12 14 2 2 10 14 14 20 3 3 17 18 18 19 4 4 4 40 40 41 4 4 4 43 43 44 2 2 2 46 46 47 3 3 3 49 49 50 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 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 23 24 21 22 22 7 8 10 8 10 10 9 12 25 12 25 25 13 26 27 26 27 27 15 28 29 28 29 29 11 30 31 30 31 31 14 17 17 13 32 33 32 33 33 16 34 34 7 11 11 16 18 18 8 35 36 35 36 36 14 37 37 10 19 19 20 38 38 17 20 20 19 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 117.3406 117.3786 112.9677 111.2317 111.2837 109.1249 107.7468 111.7149 108.9214 105.0248 114.1868 112.6287 113.4657 106.6175 111.0618 106.3484 106.1346 113.3165 107.8746 109.8553 107.7489 109.3398 108.5752 115.0266 109.0046 108.4164 107.6369 109.2444 107.2458 112.8085 110.6553 108.586 109.1191 109.0955 106.3601 119.1966 122.8914 117.4585 110.3951 111.5909 108.7075 109.6233 108.0553 108.3744 120.9446 117.9635 120.8719 122.6202 122.9431 114.4366 120.5364 120.517 118.8509 112.2284 106.6826 111.2373 110.1158 109.3638 107.0546 121.7698 120.9136 117.3166 119.5011 119.4605 120.9602 121.4868 118.9329 119.5796 115.7808 123.8965 120.3208 118.9152 120.0222 121.0613 109.2762 110.3184 112.9318 107.7994 108.3284 108.0377 113.4577 109.6873 109.7139 107.8827 107.8984 108.0409 110.6044 110.7714 104.7925 110.1092 109.7675 110.6838 111.0925 105.0232 111.4652 109.7752 109.654 109.7346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 23 23 17 17 17 24 24 19 19 19 21 21 21 22 22 22 15 15 15 22 22 22 15 15 15 21 21 21 7 7 7 8 8 8 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 7 7 7 10 10 10 6 6 7 7 8 8 5 5 5 12 12 12 25 25 25 5 5 9 9 25 25 5 5 26 26 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 5 5 17 17 5 5 14 14 9 9 32 32 33 33 6 6 34 34 10 10 18 18 10 10 16 16 2 2 10 10 14 14 38 38 3 3 17 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 17 17 23 23 23 19 19 24 24 24 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 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 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 19 46 47 48 17 20 49 50 51 8 35 36 8 35 36 40 41 42 40 41 42 43 44 45 43 44 45 9 12 25 9 12 25 9 12 25 13 26 27 13 26 27 13 26 27 15 28 29 15 28 29 15 28 29 14 17 14 17 14 17 11 30 31 11 30 31 11 30 31 16 34 16 34 16 34 1 11 1 11 1 11 4 35 36 4 35 36 4 35 36 13 32 33 13 32 33 13 32 33 16 18 16 18 2 19 2 19 1 7 1 7 1 7 14 37 14 37 12 37 12 37 20 38 20 38 3 20 3 20 19 39 19 39 18 39 18 -124.8261 58.3562 52.2064 -70.1673 170.4346 176.3906 -3.0943 -58.6478 -177.2665 63.9696 -64.4562 174.8583 58.4387 169.5566 48.8711 -67.5485 179.9009 61.553 -59.4562 -54.1399 -172.4878 66.5031 63.1496 -57.566 -176.0955 -63.7645 175.5199 56.9904 -51.5031 75.7549 -167.7763 66.6184 -166.1236 -49.6548 -167.1891 -39.931 76.5377 51.0954 -68.1003 173.7147 -66.2863 174.518 56.333 170.9988 51.8031 -66.3818 73.8142 -47.1467 -163.581 -167.9334 71.1057 -45.3286 -50.9084 -171.8693 71.6965 25.438 -162.4911 -92.7282 79.3427 148.0223 -39.9069 54.2509 -68.3142 175.304 -74.2719 163.163 46.7812 170.6848 48.1197 -68.262 31.7336 -153.6101 159.8054 -25.5383 -85.0184 89.6378 125.9615 -53.9547 -114.7707 65.3132 3.0569 -176.8592 -165.8001 -47.1185 70.2546 -44.0953 74.5863 -168.0405 72.0404 -169.278 -51.9049 -53.1401 -175.3125 65.2198 70.2811 -51.8914 -171.3591 -173.9028 63.9248 -55.5429 0.1715 176.5735 -172.3276 4.0744 4.0344 -179.1968 176.2347 -6.9965 -126.6588 53.257 -3.3359 176.5799 114.5831 -65.5011 -5.1311 174.9039 -179.6316 0.4033 -12.1145 167.8518 171.4243 -8.6095 0.5718 -179.7316 177.0337 -3.2696 2.6494 -177.846 -174.1207 5.384 -2.3646 178.0381 177.9407 -1.6567 178.8952 -1.5118 -0.5675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2188999999998 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-0.00005 -0.00778 0.01486 -0.17952 -0.00004 -0.00303 -0.00342 0.00505 0.00256 -0.03239 0.01393 -0.00689 -0.00309 0.00344 -0.00874 0.01268 0.01912 0.00307 -0.00585 -0.00152 -0.00027 0.01495 0.05158 -0.00280 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 5.4233 1.3871 -2.1525 5.9975 -128.2851 -136.9616 -151.1902 -0.7327 16.2530 -1.6461 10.5272 1.8507 -12.3779 -0.7327 16.2530 -1.6461 126.0581 41.5678 -10.0214 20.4273 65.6218 -24.7720 47.2659 13.3476 -3.9927 -2.4714 -4484.5267 -3386.8508 -1831.8717 -126.2839 129.9320 -251.6945 -94.2008 41.3607 -45.9618 -1388.4412 -1250.2672 -830.9903 -26.6748 -60.7755 -94.3691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:21,22,24,23,16,18,12,9,11,20,8,15,7,14,6,13,19,10,17,5,4,1,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.3,14.3,16.3,17.3,18.3,19.3,22.1/rA:51O1OONCCCCCC3CC3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s5;s9;s6;s1s7s11;s10;s4s8;s12s14;s2s10;s14;s3s17;s18s19;s4;s4;s2;s3;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s15;s15;s16;s18;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2749695 0.1974982 0.1578894 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= 285 285 285 285 285 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 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= 17591 LenP2D= 54921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.26D-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= 283 283 284 284 284 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1056.83983961679 -1056.92944252030 -0.089602903510 -1057.18357473967 -0.254132219364 -1057.22141144965 -0.037836709981 -1057.26229497116 -0.040883521511 -1057.26471527218 -0.002420301023 -1057.26496159782 -0.000246325641 -1057.26500533365 -0.000043735829 -1057.26501064975 -0.000005316102 -1057.26515658305 -0.000145933301 -1057.26516351892 -0.000006935868 -1057.26516100878 0.000002510145 -1057.26516405365 -0.000003044871 -1057.26516407349 -0.000000019848 -1057.26516407446 -0.000000000962 -1057.26516407454 -0.000000000084 -1057.26516407448 0.000000000060 -1057.26516407 17 1.053025360266e+03 -6.922755324831e+03 2.583227835650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 402653184 MDV= 402475067 LenX= 402475067 LenY= 402388190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13369059e+00 5.45713368e-01 -8.46876396e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 7 6 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 -0.024444685 -0.024831710 0.069690770 0.005650603 0.001070096 0.003446057 0.009027787 0.001132946 -0.002346364 0.018429534 -0.001219833 -0.006495530 0.001838352 -0.001194036 -0.000988657 0.004225133 -0.008298537 -0.007685181 0.010453407 0.005527790 0.008500507 -0.002943810 -0.008458903 0.010985885 -0.001100077 -0.011254851 -0.009459792 0.001962374 -0.000797894 -0.005774222 -0.012159695 0.001715055 -0.001199241 -0.016008721 -0.005669129 0.001113911 0.014573117 0.022212648 -0.050670467 -0.009027812 0.004202832 -0.007430882 -0.013204304 -0.005058605 -0.001131141 0.016000991 0.008636336 0.001228336 -0.008529865 0.007186376 -0.010360465 0.003970140 0.006395868 -0.001459534 -0.007527958 -0.005932748 0.004560388 0.003495454 0.005875709 -0.004482026 -0.017571585 0.003248779 -0.000236097 -0.015671637 -0.000288461 0.004432785 -0.004544792 -0.015170086 0.010351202 0.000826400 -0.010432504 0.007612988 -0.005700539 0.006409018 0.007624244 -0.003062383 0.000092938 -0.003051613 -0.004848964 -0.000704849 -0.003199244 0.002987358 0.000975360 -0.005775781 -0.003995289 0.003127417 -0.007818525 -0.001989902 0.004889961 -0.000450902 0.000720180 0.001435718 -0.001006668 0.003386933 0.000180916 0.002232761 0.003242981 0.001487476 -0.001007017 -0.004854921 0.004681866 -0.004485495 0.002088101 -0.006603340 0.003640828 0.003504766 -0.002684355 0.000006340 -0.000700229 0.004755484 -0.003480079 -0.001093803 0.003695756 -0.002795762 0.004733644 0.001631126 -0.000210688 -0.000370251 -0.002504070 -0.001196428 0.000241898 0.000418067 0.001233133 0.011591814 0.001563946 -0.001573232 0.011213296 0.000996130 0.000607737 -0.000136345 0.002299461 -0.001703992 -0.000032811 -0.002846521 0.000212385 0.003168769 0.000256837 0.005075703 0.003118778 -0.002586786 0.005074652 0.003019223 -0.003692314 0.006693434 0.005518334 0.002083444 -0.006870741 0.007804504 0.003493121 -0.000713553 0.002726508 0.008551056 0.000735273 0.069690770 0.009792274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1057.28844772074 -1057.28846464725 -0.000016926509 -1057.28846459721 0.000000050039 -1057.28846474652 -0.000000149306 -1057.28846475070 -0.000000004182 -1057.28846475507 -0.000000004374 -1057.28846475516 -0.000000000081 -1057.28846475515 0.000000000005 -1057.28846476 8 1.051967983481e+03 -6.869931674895e+03 2.557408608315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 402653184 MDV= 402475067 LenX= 402475067 LenY= 402388190 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802099 -18.777455 -18.744542 -13.975468 -9.977592 -9.968709 -9.961965 -9.959750 -9.936529 -9.929504 -9.919483 -9.912941 -9.910658 -9.909650 -9.906636 -9.901967 -9.901401 -9.900846 -9.900413 -9.898440 -9.898218 -9.895772 -9.894162 -9.875484 -0.980031 -0.948556 -0.938116 -0.820458 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13245 0.85921 0.97544 0.83362 1.32284 0.96147 1.12068 0.39803 0.32744 0.23268 1.13226 0.85937 0.93844 0.90676 1.17152 1.17182 1.11415 0.35052 0.36143 0.29040 1.13227 0.85939 0.93959 0.89982 0.97631 1.22296 1.25562 0.15689 0.41770 0.43936 1.15956 0.83073 0.84326 0.76972 1.19631 0.88454 0.88165 0.41493 0.07569 0.03254 1.17433 0.81375 0.71541 0.60465 0.85407 0.87684 0.85378 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13255 0.85914 0.97872 0.85809 1.32775 0.96681 1.06934 0.42151 0.32652 0.25990 1.13230 0.85942 0.93606 0.92418 1.33131 1.11218 0.99038 0.45909 0.36168 0.20596 1.13232 0.85937 0.94305 0.90558 0.95532 1.21787 1.25784 0.14976 0.40956 0.44592 1.15942 0.83089 0.83370 0.74101 1.21437 0.89628 0.89056 0.41000 0.07666 0.02514 1.17441 0.81378 0.71454 0.64243 0.84070 0.87212 0.83713 0.00856 -0.01282 -0.09114 1.17430 0.81401 0.71810 0.63022 0.86159 0.87909 0.88662 0.03345 0.01612 0.12201 1.17427 0.81397 0.72146 0.70524 0.87526 0.91653 0.88694 0.12730 0.25164 0.15143 1.17426 0.81403 0.71956 0.69557 0.91866 0.83972 0.91300 0.14713 0.09998 0.15353 1.17430 0.81419 0.72173 0.66864 0.86573 0.92282 0.86656 0.10691 0.24780 0.11632 1.17438 0.81365 0.74330 0.50168 0.88554 0.86650 0.82550 -0.09145 -0.01745 0.08114 1.17425 0.81416 0.72455 0.65527 0.90635 0.91265 0.86569 0.17612 0.19690 0.07663 1.17442 0.81400 0.74934 0.54771 0.93027 0.87861 0.77893 0.11762 0.03488 0.24828 1.17470 0.81379 0.79462 0.35406 0.92025 0.68001 0.82977 0.05862 0.13200 0.05114 1.17432 0.81383 0.74899 0.47232 0.91647 0.87464 0.82460 -0.08406 -0.22361 0.07431 1.17434 0.81411 0.72853 0.65652 0.92493 0.78665 0.91309 0.22862 0.02364 0.14531 1.17437 0.81395 0.74841 0.57351 0.91162 0.91470 0.79420 0.11721 0.16603 0.23659 1.17437 0.81373 0.75675 0.41568 0.93745 0.77519 0.83357 0.02908 0.06887 0.16356 1.17435 0.81396 0.74615 0.59086 0.91201 0.89058 0.81958 0.12389 0.19135 0.23716 1.17441 0.81383 0.76771 0.34718 0.80659 0.89722 0.83931 -0.05553 0.04898 0.14750 1.17429 0.81405 0.74225 0.56116 0.93900 0.87287 0.83475 0.12239 0.11211 0.20735 1.17429 0.81433 0.73354 0.69462 0.91594 0.90612 0.85349 0.20987 0.18629 0.13993 1.17431 0.81430 0.73461 0.68126 0.91387 0.92019 0.83646 0.20550 0.21200 0.12673 1.17438 0.81430 0.74829 0.69071 0.96284 0.96815 0.69401 0.19295 0.20607 0.07084 1.17435 0.81430 0.74849 0.68847 0.73786 0.93133 0.96456 0.09342 0.18412 0.19874 0.51119 0.26145 0.50672 0.24404 0.51196 0.23090 0.51509 0.26624 0.51372 0.22934 0.51565 0.24350 0.51426 0.27705 0.51012 0.24624 0.50759 0.26668 0.51536 0.26223 0.51877 0.27749 0.51164 0.26342 0.51645 0.25116 0.51625 0.24959 0.51552 0.24135 0.51365 0.27487 0.51594 0.24223 0.50801 0.30089 0.50870 0.30582 0.51421 0.26433 0.51362 0.26722 0.51281 0.27715 0.50920 0.23065 0.51405 0.25428 0.51120 0.26085 0.51297 0.24191 0.51177 0.26759 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 N C 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 -0.200323 -0.312558 -0.276590 -0.078031 0.200280 -0.135505 -0.624037 -0.475450 -0.504989 0.217219 -0.502572 -0.274070 0.191044 0.408183 -0.395743 -0.450579 0.031754 -0.499870 0.212792 -0.380224 -0.628446 -0.619215 -0.522535 -0.535637 0.227352 0.249239 0.257135 0.218664 0.256948 0.240849 0.208694 0.243639 0.225732 0.222411 0.203742 0.224940 0.232383 0.234151 0.243132 0.211485 0.241829 0.191095 0.185486 0.221459 0.219163 0.210041 0.260152 0.231666 0.227947 0.245128 0.220640 0.00000 1.73026648e+00 1.14963786e+00 -8.16696474e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3979 2.9221 -2.0758 5.6736 -127.8308 -138.8867 -149.6225 -0.2879 14.9427 -0.5616 10.9492 -0.1067 -10.8425 -0.2879 14.9427 -0.5616 118.9554 63.1067 2.4580 17.6176 82.1389 -28.4037 42.1660 19.7992 -5.1500 -7.2711 -4389.8634 -3529.2013 -1825.8120 -90.2296 144.7023 -229.0752 -106.3353 108.2426 -29.8354 -1445.5776 -1265.0493 -868.5562 -13.9157 -43.5117 -110.0258 0 -1057.2884648 7.696E-9 9.144E-6 8.1404502,-0.0793416,-8.0611086,-0.2140696,11.1095673,-0.4175171 C01 [X(C20H27N1O3)] 1.7302665 1.1496379 -0.8166965 @ 0.000007394 0.000020464 0.000004559 0.000000060 -0.000015238 0.000008769 0.000004848 -0.000004956 -0.000017038 -0.000006638 0.000005526 0.000015529 -0.000002830 0.000031528 0.000017200 0.000006609 -0.000010022 0.000006473 0.000008911 -0.000019806 -0.000023997 -0.000004565 -0.000024999 -0.000017300 -0.000000756 0.000006498 0.000009481 0.000001063 -0.000014094 0.000007941 0.000019300 -0.000016562 -0.000001001 -0.000002978 0.000008030 -0.000001963 -0.000004498 0.000006034 0.000007679 0.000009221 0.000010710 -0.000017459 -0.000002150 0.000010525 0.000019391 0.000002193 -0.000010072 0.000001564 0.000006958 0.000028489 0.000004197 -0.000011042 -0.000002451 -0.000008336 0.000001727 0.000005772 -0.000012179 0.000006408 -0.000016758 -0.000001643 0.000012876 -0.000012739 0.000014311 0.000000875 -0.000007396 -0.000006485 0.000009245 0.000003340 -0.000015356 0.000000054 0.000002247 -0.000010523 -0.000000709 -0.000002105 0.000003486 0.000001393 0.000009250 0.000007928 0.000001215 0.000004241 0.000002633 -0.000005183 0.000008072 0.000006561 -0.000007063 0.000000809 0.000000707 -0.000000658 -0.000003888 0.000011336 -0.000002899 0.000001780 0.000006535 0.000000121 0.000005937 0.000009342 -0.000004044 0.000007163 0.000009077 -0.000001221 0.000000450 0.000004132 -0.000013720 -0.000007800 0.000003748 -0.000002534 0.000001997 -0.000008180 -0.000001282 -0.000001727 -0.000005998 0.000002336 -0.000003629 -0.000007627 0.000000614 -0.000000609 -0.000011471 -0.000007894 0.000004092 0.000004883 0.000001432 -0.000000405 0.000005505 -0.000010896 0.000007352 0.000004234 -0.000008242 -0.000005815 0.000004733 -0.000009089 -0.000005823 0.000005543 -0.000008941 -0.000001462 0.000006582 0.000004277 0.000005836 -0.000003271 0.000003678 -0.000000390 -0.000004537 0.000003867 0.000003311 -0.000001156 -0.000000665 -0.000005159 -0.000012276 0.000001307 -0.000003509 -0.000012110 0.000002517 -0.000002038 -0.000014150 302.2188999999998 AuxInfo=1/0/N:21,22,24,23,16,18,12,9,11,20,8,15,7,14,6,13,19,10,17,5,4,1,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.3,14.3,16.3,17.3,18.3,19.3,22.1/rA:51O1OONCCCCCC3CC3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s5;s9;s6;s1s7s11;s10;s4s8;s12s14;s2s10;s14;s3s17;s18s19;s4;s4;s2;s3;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s15;s15;s16;s18;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000290102 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H27NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:21,22,24,23,16,18,12,9,11,20,8,15,7,14,6,13,19,10,17,5,4,1,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.3,14.3,16.3,17.3,18.3,19.3,22.1/rA:51O1OONCCCCCC3CC3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s5;s9;s6;s1s7s11;s10;s4s8;s12s14;s2s10;s14;s3s17;s18s19;s4;s4;s2;s3;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s15;s15;s16;s18;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9127.inp" -scrdir="/scratch/" chk=000290102-Freq.chk nprocshared=4 mem=3GB #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 000290102 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 14 12 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 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 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 2 0 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| 0.000305 0.000082 0.061879 0.024239 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.033132e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2203.2666280905 294 684 294 89 89 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 C20H27NO3 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 0 302.2188999999998 AuxInfo=1/0/N:21,22,24,23,16,18,12,9,11,20,8,15,7,14,6,13,19,10,17,5,4,1,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.3,14.3,16.3,17.3,18.3,19.3,22.1/rA:51O1OONCCCCCC3CC3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s5;s9;s6;s1s7s11;s10;s4s8;s12s14;s2s10;s14;s3s17;s18s19;s4;s4;s2;s3;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s15;s15;s16;s18;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2749695 0.1974982 0.1578894 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= 17591 LenP2D= 54921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.26D-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= 283 283 283 284 284 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1056.88443792594 -1056.94871475917 -0.064276833235 -1057.18350773018 -0.234792971009 -1054.21860041909 2.964907311089 -1056.90153674141 -2.682936322316 -1057.26714711239 -0.365610370981 -1057.28736629799 -0.020219185602 -1057.28798310948 -0.000616811486 -1057.28838839374 -0.000405284263 -1057.28840099653 -0.000012602792 -1057.28842053935 -0.000019542815 -1057.28842565421 -0.000005114856 -1057.28842235773 0.000003296477 -1057.28842741967 -0.000005061943 -1057.28842752246 -0.000000102786 -1057.28842752903 -0.000000006576 -1057.28842752925 -0.000000000213 -1057.28842752931 -0.000000000063 -1057.28842752930 0.000000000010 -1057.28842753 19 1.051968305629e+03 -6.869931941095e+03 2.557408579846e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 402653184 MDV= 402474575 LenX= 402474575 LenY= 402387698 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= 402652376 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= 800000000 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= 1.82D-14 1.00D-09 XBig12= 6.12D+02 1.23D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 1.59D+02 2.59D+00. 153 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 5.94D-01 5.60D-02. 153 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 2.05D-04 1.04D-03. 82 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 1.90D-08 1.33D-05. 4 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 1.57D-12 1.00D-07. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 2.64D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 8.31D-15 Solved reduced A of dimension 700 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.852 -9.099 219.492 -3.534 29.704 196.897 535.165 -19.174 380.296 -15.849 92.748 364.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12077.300S 2018-04-12T19:08:50.000+02:00 -18.80210 -18.77745 -18.74454 -13.97548 -9.97759 -9.96872 -9.96196 -9.95975 -9.93652 -9.92950 -9.91949 -9.91294 -9.91065 -9.90963 -9.90662 -9.90196 -9.90140 -9.90086 -9.90041 -9.89844 -9.89821 -9.89578 -9.89416 -9.87549 -0.98003 -0.94855 -0.93812 -0.82046 -0.79474 -0.76335 -0.72024 -0.70989 -0.68562 -0.67379 -0.66142 -0.64722 -0.63372 -0.62172 -0.61406 -0.58080 -0.56588 -0.54783 -0.54277 -0.51930 -0.50107 -0.48883 -0.47347 -0.45738 -0.45505 -0.43533 -0.42359 -0.42351 -0.41727 -0.41359 -0.40349 -0.40318 -0.39944 -0.39483 -0.39348 -0.38956 -0.37916 -0.37344 -0.37205 -0.35701 -0.35459 -0.34872 -0.34388 -0.34051 -0.33815 -0.32994 -0.32420 -0.31841 -0.31051 -0.30711 -0.30159 -0.29944 -0.29709 -0.29245 -0.28763 -0.28371 -0.27452 -0.27094 -0.26683 -0.23785 -0.23290 -0.20247 -0.18480 -0.17895 -0.14687 -0.06019 -0.05467 -0.03787 0.01442 0.02459 0.05422 0.07945 0.08143 0.08512 0.09106 0.09475 0.09839 0.10592 0.10687 0.11131 0.11753 0.12003 0.12534 0.13223 0.13453 0.13885 0.14024 0.14648 0.14990 0.15719 0.15871 0.16002 0.16251 0.16278 0.17055 0.17215 0.17638 0.18077 0.18456 0.18838 0.18999 0.19693 0.20050 0.20159 0.20572 0.20821 0.21335 0.21735 0.22361 0.22938 0.23104 0.23358 0.24062 0.24800 0.25679 0.25799 0.26075 0.26570 0.27104 0.27793 0.28278 0.28941 0.29574 0.29827 0.30068 0.30916 0.31621 0.32243 0.32649 0.32944 0.33335 0.33683 0.34171 0.34615 0.35082 0.35868 0.36438 0.37022 0.37479 0.37860 0.38251 0.38592 0.38765 0.39280 0.40046 0.40794 0.41200 0.41572 0.42012 0.42759 0.43445 0.44203 0.44275 0.45708 0.46267 0.46845 0.47119 0.48099 0.49595 0.50722 0.51255 0.51487 0.52634 0.52945 0.55088 0.55987 0.57309 0.57667 0.58768 0.60064 0.60969 0.61504 0.62377 0.63189 0.63722 0.66669 0.66721 0.69661 0.70055 0.71274 0.74473 0.75704 0.78064 0.78495 0.79559 0.80561 0.81220 0.82472 0.83561 0.85299 0.86053 0.88207 0.88447 0.89644 0.90367 0.90525 0.92774 0.92973 0.95100 0.95454 0.97873 0.98346 0.98823 1.00295 1.00895 1.02124 1.02916 1.04107 1.04952 1.05268 1.05915 1.07152 1.09056 1.09572 1.09952 1.10354 1.11904 1.12274 1.13103 1.14279 1.14586 1.15619 1.17216 1.17854 1.18554 1.19093 1.22085 1.22127 1.24483 1.26067 1.27603 1.28160 1.31402 1.32382 1.33957 1.35095 1.38251 1.42497 1.43064 1.45134 1.49356 1.53775 1.57580 1.69697 1.79069 1.83368 22.32088 22.48121 22.50125 22.50743 22.52745 22.54638 22.59025 22.59464 22.61104 22.61987 22.63055 22.65631 22.66397 22.69742 22.70963 22.72082 22.74410 22.76435 22.76649 22.81200 31.55230 41.55356 41.55591 41.59251 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 N C 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 -0.200325 -0.312584 -0.276537 -0.078098 0.201109 -0.135563 -0.624124 -0.475736 -0.505005 0.217012 -0.502488 -0.274140 0.191032 0.407814 -0.395785 -0.450628 0.032085 -0.499910 0.212500 -0.379959 -0.628264 -0.619184 -0.522386 -0.535636 0.227329 0.249252 0.257086 0.218682 0.256973 0.240837 0.208696 0.243617 0.225691 0.222390 0.203735 0.224964 0.232409 0.234155 0.243114 0.211466 0.241793 0.191071 0.185478 0.221454 0.219166 0.209991 0.260132 0.231609 0.227954 0.245119 0.220635 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 N C C C C C C C C C C C C C C C C C C C C -0.200325 -0.312584 -0.276537 -0.078098 0.201109 0.091766 -0.117786 -0.000080 -0.055473 0.217012 -0.033180 -0.051750 0.191032 0.407814 0.032914 -0.218219 0.032085 -0.265755 0.212500 -0.136845 0.016066 0.006913 0.179347 0.158072 0.00000 -1.92105135e+00 -6.52633416e-01 -9.30926995e-01 2.93851651e+02 -9.09882937e+00 2.19492419e+02 -3.53416790e+00 2.97041375e+01 1.96896725e+02 -11.1343 -4.7424 -0.0002 -0.0001 0.0003 2.0539 19.1187 30.2042 41.9773 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 18.7730 30.1276 41.9630 50.3030 57.5385 74.4252 88.0935 100.2125 104.7231 118.4608 137.8479 154.9807 172.9172 191.6020 203.5702 216.7846 235.9847 237.1136 247.9620 260.0568 283.4965 297.8486 311.0702 332.9896 351.7421 368.9688 386.4103 395.3330 398.9423 431.3101 439.5721 454.7658 456.5104 493.1050 493.4648 514.9372 561.4561 580.4277 597.8828 622.9003 646.1738 681.0469 708.5019 717.5021 746.1257 766.8765 778.6594 785.1662 809.3292 816.2324 826.0742 849.5221 872.1602 897.0308 922.5483 925.5281 951.5971 963.1241 969.9405 988.4193 1010.1501 1013.7119 1033.4330 1039.8405 1053.5960 1073.0838 1080.0176 1093.4946 1098.0763 1106.3755 1112.1065 1112.4522 1129.0626 1144.6502 1146.3983 1150.6764 1173.7756 1178.5160 1184.9990 1192.2126 1208.8946 1221.2775 1235.3489 1243.1800 1244.6945 1255.0359 1261.6003 1271.2450 1284.1467 1294.6357 1308.1577 1317.3836 1325.6404 1345.7072 1359.7554 1380.8100 1391.5616 1405.2081 1419.7081 1429.5073 1431.9928 1436.0722 1441.2686 1443.2917 1452.3030 1452.6548 1461.6693 1464.0655 1468.1236 1468.2322 1475.0096 1476.7451 1478.8584 1483.4944 1487.5163 1494.0576 1560.6492 1598.1133 1632.6223 1658.5345 2842.4156 2859.1148 2884.3259 2926.1535 2962.6131 2969.8292 2973.0180 2977.5102 2998.2444 2998.5132 3012.8402 3018.1200 3028.6301 3052.3054 3053.9738 3071.6234 3075.1568 3078.1020 3082.2091 3085.7209 3096.5337 3105.9353 3122.3094 3125.1984 3126.6455 3130.3430 3165.5501 3.4111 3.9099 3.7051 3.2913 5.7850 1.7172 3.3231 3.5242 3.3524 3.3599 2.5559 1.9557 3.2906 3.0874 3.3015 3.5320 1.4568 1.2691 1.4777 1.5501 2.5952 3.9579 3.6030 2.2298 3.0789 3.1229 3.9710 2.8124 2.8163 2.6944 2.9935 3.1088 3.0472 4.6850 4.0528 4.0603 3.6826 4.3141 4.0167 4.7338 3.3794 5.5376 3.7131 1.9449 3.1692 2.3919 1.5569 2.8076 2.1831 3.9199 1.9928 2.4332 3.8723 3.9590 2.7179 1.4924 2.0137 1.6932 1.7236 3.0808 3.1481 3.2423 1.6085 2.6597 2.1446 2.1801 2.0250 1.6291 2.0055 1.2625 1.2687 1.9743 1.8735 1.5802 1.4161 1.4286 1.3499 1.5571 1.5682 2.5431 1.4046 1.7724 1.7663 1.6624 1.6322 3.8991 2.1716 1.4220 1.6065 1.6378 1.3453 1.3888 1.2896 1.4822 6.2145 1.3523 2.1275 1.9480 1.1447 1.1172 1.3988 1.2843 1.1649 1.0920 1.1809 1.0848 1.0523 1.8653 1.0813 1.1112 1.0766 1.1392 1.0502 1.0561 1.0554 1.0826 6.2861 7.2802 9.1269 7.5967 1.0571 1.0575 1.0667 1.0801 1.0326 1.0642 1.0343 1.0636 1.0757 1.0760 1.0716 1.0666 1.0735 1.1040 1.0978 1.1009 1.0965 1.0976 1.0973 1.1002 1.0843 1.0937 1.1046 1.0991 1.0981 1.0911 1.0944 0.0007 0.0021 0.0038 0.0049 0.0113 0.0056 0.0152 0.0209 0.0217 0.0278 0.0286 0.0277 0.0580 0.0668 0.0806 0.0978 0.0478 0.0420 0.0535 0.0618 0.1229 0.2069 0.2054 0.1457 0.2244 0.2505 0.3493 0.2590 0.2641 0.2953 0.3408 0.3788 0.3742 0.6712 0.5815 0.6343 0.6840 0.8563 0.8460 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16.2782 0.7979 3.3357 3.7224 1.4076 6.6354 8.5414 9.3169 3.0469 10.8731 7.2051 3.3654 2.8414 4.1904 26.8160 15.8462 36.4358 4.6438 1.5695 14.6361 21.7992 7.9544 2.7085 2.8957 3.8618 19.4382 55.0026 57.4302 15.9392 22.3510 44.5294 40.6129 12.0330 9.9650 7.4438 4.1600 0.0951 6.9512 36.0330 10.5068 8.5259 4.7518 1.4701 8.1430 7.4116 10.3072 8.3567 19.8904 63.2108 14.7958 1.3567 204.2584 7.1027 10.4092 23.6188 13.7301 8.6558 4.5236 1.5127 11.5447 13.8434 6.4494 40.7072 6.8595 4.2136 16.1269 9.0168 39.3832 3.3222 26.3599 11.5890 9.0891 19.7763 78.8770 13.8820 14.6753 7.0088 11.2528 11.6303 9.6554 21.6561 29.4826 23.7490 27.7900 185.3880 2.3213 87.5365 113.0914 94.7597 16.4257 84.3445 3.3196 66.3348 20.8444 57.8856 12.8005 47.0802 31.1719 54.5461 42.0418 25.1356 34.1719 24.2456 20.1161 38.8101 44.2790 2.0137 13.4217 12.8199 17.9708 24.4689 28.8825 18.3964 8 8 8 7 6 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 -0.04 0.00 0.04 0.00 -0.07 0.09 0.00 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