Gaussian 09 GINC-KIMIK2072 CBGUSER 000013306 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.1827999999999 0 1 AuxInfo=1/0/N:15,19,11,12,17,18,9,10,13,14,6,8,7,20,16,21,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:14.3,15.3,16.3,19.1,20.1,21.1/rA:45O1O1O1NNCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s6;s6;s9;s10;s8;s8;s11s12;s1s4s7;s13;s14;s17s18;s2s5s7;s3s4s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27710.inp" -scrdir="/scratch/" chk=000013306.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000013306 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 17 18 18 18 19 19 16 20 21 8 16 21 20 21 45 7 9 10 22 16 20 23 13 14 24 11 25 26 12 27 28 15 29 30 15 31 32 17 33 34 18 35 36 37 38 19 39 40 19 41 42 43 44 1.2328 1.2304 1.234 1.443 1.4002 1.408 1.3815 1.3923 1.0163 1.5276 1.5347 1.5346 1.0994 1.5111 1.5043 1.0984 1.531 1.5306 1.0969 1.5269 1.0946 1.0922 1.5271 1.0962 1.0929 1.5255 1.096 1.0971 1.5255 1.097 1.096 1.5265 1.0946 1.097 1.5265 1.0975 1.0922 1.0958 1.097 1.526 1.0959 1.0971 1.526 1.097 1.096 1.0957 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 16 20 20 21 7 7 7 9 9 10 6 6 6 16 16 20 4 4 4 13 13 14 6 6 6 11 11 25 6 6 6 12 12 27 9 9 9 15 15 29 10 10 10 15 15 31 8 8 8 17 17 33 8 8 8 18 18 35 11 11 11 12 12 37 1 1 4 13 13 13 19 19 39 14 14 14 19 19 41 17 17 17 18 18 43 2 2 5 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 16 21 21 21 45 45 9 10 22 10 22 22 16 20 23 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 12 27 28 27 28 28 15 29 30 29 30 30 15 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 12 37 38 37 38 38 4 7 7 19 39 40 39 40 40 19 41 42 41 42 42 18 43 44 43 44 44 5 7 7 4 5 5 117.7329 117.0307 124.9787 127.6224 116.2644 116.0748 110.678 110.6808 108.8245 110.8506 107.8417 107.856 108.6622 108.7887 110.347 116.0895 106.2914 106.5742 110.7314 110.514 110.0791 111.3414 106.9048 107.1402 111.6669 111.8056 111.5641 106.6768 106.9236 107.925 111.6672 110.1794 112.1646 109.4271 105.9169 107.2993 111.6494 109.7214 109.4198 109.6275 109.4185 106.8855 111.6495 109.3741 109.7176 109.4379 109.6633 106.8792 111.5986 112.5772 109.657 107.8797 108.8776 106.0395 111.6237 109.5024 113.7077 109.0532 106.9145 105.7881 111.5769 109.6629 109.4344 109.6644 109.4461 106.9431 124.587 120.0996 115.2515 111.6253 109.7134 109.4192 109.7051 109.4021 106.8564 111.6626 109.3916 109.7536 109.3729 109.7129 106.8244 111.6278 109.6696 109.39 109.6803 109.3913 106.9672 123.1642 121.9026 114.851 123.9911 120.7061 115.266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 16 16 16 21 21 21 8 8 21 21 8 8 16 16 21 21 45 45 20 20 45 45 9 9 9 10 10 10 22 22 22 7 7 7 10 10 10 22 22 22 7 7 7 9 9 9 22 22 22 6 6 20 20 23 23 6 6 16 16 23 23 4 4 4 14 14 14 24 24 24 4 4 4 13 13 13 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 16 16 16 16 21 21 21 21 20 20 20 20 21 21 21 21 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 13 14 24 13 14 24 1 7 1 7 3 5 3 5 2 7 2 7 3 4 3 4 16 20 23 16 20 23 16 20 23 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 1 4 1 4 1 4 2 5 2 5 2 5 17 33 34 17 33 34 17 33 34 18 35 36 18 35 36 18 35 36 15 29 30 15 29 30 15 29 30 15 31 32 15 31 32 15 31 32 12 37 38 12 37 38 12 37 38 11 37 38 11 37 38 11 37 38 19 39 40 19 39 40 19 39 40 19 41 42 19 41 42 19 41 42 18 43 44 18 43 44 18 43 44 17 43 44 17 43 44 17 43 44 -61.8605 61.9939 -179.855 123.6763 -112.4693 5.6818 -7.374 169.7541 166.605 -16.2668 -3.668 174.1313 -177.6853 0.114 -174.3153 8.9295 3.3234 -173.4318 -178.1712 3.951 4.1864 -173.6915 65.5914 -61.6527 -178.238 -171.1021 61.6538 -54.9314 -52.7458 -179.9899 63.4249 177.8317 58.3904 -62.5772 54.6233 -64.818 174.2144 -63.2347 177.324 56.3564 -177.8205 60.3556 -59.1037 -54.6137 -176.4376 64.1031 63.2356 -58.5883 -178.0476 82.4931 -94.7742 -154.557 28.1756 -36.2617 146.471 -78.5922 98.2083 158.5241 -24.6754 40.3842 -142.8153 177.7924 56.311 -61.4816 54.4139 -67.0675 175.1399 -62.294 176.2246 58.432 -177.8542 61.2869 -56.7972 -54.3518 -175.2107 66.7052 62.2124 -58.6465 -176.7307 -54.7948 -176.544 66.4843 67.6348 -54.1144 -171.086 -177.0891 61.1617 -55.81 54.7814 -66.4913 176.5734 177.0381 55.7654 -61.1699 -67.5917 171.1356 54.2003 54.4697 176.1771 -66.8068 176.2731 -62.0195 54.9966 -66.8102 54.8972 171.9133 -54.46 -176.1666 66.8097 66.7757 -54.931 -171.9546 -176.2833 62.01 -55.0136 -54.5335 -176.3595 66.709 69.6325 -52.1935 -169.125 -175.7137 62.4603 -54.4712 54.421 -66.7905 176.3095 175.5414 54.33 -62.57 -70.5117 168.2769 51.3769 54.4415 176.2075 -66.7693 176.2722 -61.9617 55.0615 -66.8109 54.9551 171.9784 -54.3859 -176.1458 66.8241 66.8364 -54.9235 -171.9537 -176.2979 61.9422 -55.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13715 LenP2D= 43832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.02D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00436 0.00548 0.00563 0.00592 0.00597 0.00645 0.00694 0.00996 0.01309 0.01473 0.01597 0.01714 0.01871 0.01908 0.01968 0.01985 0.02024 0.03091 0.03606 0.03761 0.03778 0.03853 0.04001 0.04103 0.04130 0.04208 0.04389 0.04544 0.04747 0.04798 0.04854 0.04857 0.04898 0.04917 0.05061 0.05550 0.05585 0.05603 0.05615 0.05728 0.05784 0.06058 0.06163 0.06450 0.06501 0.06724 0.07787 0.07829 0.08006 0.08040 0.08094 0.08104 0.08137 0.08149 0.08170 0.08258 0.08385 0.08559 0.08663 0.08744 0.11917 0.12038 0.12051 0.12067 0.14134 0.14464 0.15889 0.15951 0.16216 0.17181 0.17828 0.18394 0.19073 0.21189 0.21274 0.23225 0.24518 0.24941 0.25001 0.25142 0.27778 0.27825 0.28013 0.28226 0.28335 0.28399 0.29379 0.29501 0.29536 0.29613 0.29759 0.29956 0.30766 0.31590 0.33250 0.33683 0.33793 0.33806 0.33918 0.33993 0.34005 0.34008 0.34011 0.34014 0.34016 0.34074 0.34123 0.34126 0.34130 0.34135 0.34146 0.34157 0.34344 0.34482 0.34543 0.34559 0.34649 0.35155 0.35463 0.39303 0.43124 0.44951 0.45103 0.47717 0.50359 0.84652 0.89679 0.90565 RFO step: Lambda=-8.84917854D-08. 1 2 3 0.00141183 0.00000114 0.00000000 0.00000068 0.00000017 0.00000017 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 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2.92446 2.92632 2.08951 2.92599 2.09692 2.09448 2.92679 2.09391 2.09067 2.92259 2.09187 2.09688 2.92360 2.09738 2.09169 2.92729 2.08679 2.09298 2.92660 2.09205 2.08709 2.09196 2.09670 2.92467 2.09145 2.09730 2.92469 2.09723 2.09134 2.09194 2.09593 2.10121 2.03414 2.14669 2.23415 2.04622 2.00173 1.97144 1.95146 1.82064 1.93776 1.89174 1.88413 1.89789 1.95221 1.84559 2.02315 1.85933 1.87490 1.95597 1.95199 1.81329 1.96158 1.88709 1.88528 1.93590 1.91088 1.93139 1.89811 1.91526 1.87087 1.93282 1.91407 1.91695 1.91995 1.91811 1.86061 1.94174 1.91517 1.90599 1.92744 1.90738 1.86439 1.94720 1.90970 1.91144 1.90444 1.92505 1.86409 1.91299 1.91753 1.91270 1.91291 1.92394 1.88357 1.91586 1.91165 1.91274 1.92340 1.91710 1.88279 1.93693 1.92241 1.90653 1.92371 1.90724 1.86551 2.12129 2.09023 2.07033 1.94318 1.90984 1.91342 1.92542 1.90627 1.86402 1.94390 1.91244 1.91024 1.90597 1.92569 1.86385 1.93951 1.92115 1.90614 1.92147 1.90673 1.86732 2.10292 2.16931 2.01064 2.15361 2.09895 2.03022 -1.05729 1.16365 -3.09043 2.13434 -1.92789 0.10121 -0.07054 3.01532 3.01767 -0.17966 -0.03946 3.07150 -3.12958 -0.01862 -3.03683 0.13090 0.05163 -3.06383 -3.12720 0.04401 0.06639 -3.04559 1.26833 -0.98836 -3.02397 -2.81402 1.21248 -0.82314 -0.78232 -3.03901 1.20856 -3.09225 1.09614 -0.96227 0.98279 -1.11201 3.11277 -1.08385 3.10455 1.04614 3.08612 0.96397 -1.07531 -0.97793 -3.10008 1.14383 1.09329 -1.02886 -3.06814 1.21390 -1.87298 -2.85260 0.34371 -0.76798 2.42833 -1.23673 1.87761 2.85721 -0.31164 0.78109 -2.38776 -3.07342 1.10684 -0.95991 0.99397 -1.10896 3.10748 -1.08529 3.09497 1.02822 3.07427 0.96028 -1.10202 -0.99099 -3.10498 1.11591 1.08933 -1.02466 -3.08696 -0.97732 -3.11556 1.12951 1.12507 -1.01317 -3.05128 -3.11669 1.02826 -1.00986 0.97283 -1.13629 3.10913 3.09152 0.98240 -1.05536 -1.14824 3.02581 0.98806 0.96748 3.10273 -1.13649 3.09862 -1.04931 0.99465 -1.13854 0.99672 3.04068 -0.96746 -3.10196 1.13609 1.14473 -0.98977 -3.03490 -3.09593 1.05276 -0.99238 -0.97683 -3.10981 1.13448 1.12890 -1.00408 -3.04297 -3.08354 1.06666 -0.97223 0.96931 -1.14144 3.10339 3.07620 0.96545 -1.07290 -1.13495 3.03749 0.99914 0.98077 3.11406 -1.12394 3.10472 -1.04518 1.00001 -1.13473 0.99856 3.04375 -0.97650 -3.10960 1.12786 1.13803 -0.99507 -3.04080 -3.10164 1.04844 -0.99728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.007360 0.001412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.520198e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 17 18 18 18 19 19 16 20 21 8 16 21 20 21 45 7 9 10 22 16 20 23 13 14 24 11 25 26 12 27 28 15 29 30 15 31 32 17 33 34 18 35 36 37 38 19 39 40 19 41 42 43 44 1.2614 1.2595 1.259 1.5109 1.4154 1.4191 1.4039 1.4097 1.0256 1.5874 1.55 1.5484 1.1103 1.5304 1.5174 1.1059 1.5475 1.5485 1.1057 1.5484 1.1096 1.1083 1.5488 1.1081 1.1063 1.5466 1.107 1.1096 1.5471 1.1099 1.1069 1.5491 1.1043 1.1076 1.5487 1.1071 1.1045 1.107 1.1096 1.5477 1.1067 1.1099 1.5477 1.1098 1.1067 1.107 1.1091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 16 20 20 21 7 7 7 9 9 10 6 6 6 16 16 20 4 4 4 13 13 14 6 6 6 11 11 25 6 6 6 12 12 27 9 9 9 15 15 29 10 10 10 15 15 31 8 8 8 17 17 33 8 8 8 18 18 35 11 11 11 12 12 37 1 1 4 13 13 13 19 19 39 14 14 14 19 19 41 17 17 17 18 18 43 2 2 5 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 16 21 21 21 45 45 9 10 22 10 22 22 16 20 23 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 12 27 28 27 28 28 15 29 30 29 30 30 15 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 12 37 38 37 38 38 4 7 7 19 39 40 39 40 40 19 41 42 41 42 42 18 43 44 43 44 44 5 7 7 4 5 5 120.3893 116.5431 122.9979 128.0064 117.236 114.6961 112.9515 111.7984 104.3204 111.0261 108.3954 107.9573 108.7354 111.8345 105.7394 115.9278 106.5476 107.4283 112.0695 111.8298 103.897 112.3921 108.1307 108.0163 110.9238 109.4859 110.659 108.7458 109.7359 107.1964 110.7473 109.6604 109.8325 109.9986 109.9003 106.6145 111.248 109.728 109.2143 110.4367 109.2829 106.8202 111.5728 109.4224 109.511 109.113 110.2981 106.8015 109.6113 109.8715 109.594 109.5992 110.2313 107.9114 109.7855 109.5242 109.5951 110.1965 109.8422 107.8687 110.9709 110.1531 109.2338 110.2205 109.2801 106.8854 121.5449 119.7692 118.6079 111.3354 109.4218 109.6353 110.3206 109.2207 106.7985 111.3819 109.5794 109.4405 109.2018 110.3369 106.7887 111.1224 110.075 109.2128 110.0945 109.2514 106.9861 120.4961 124.2881 115.1974 123.3952 120.257 116.3254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 16 16 16 21 21 21 8 8 21 21 8 8 16 16 21 21 45 45 20 20 45 45 9 9 9 10 10 10 22 22 22 7 7 7 10 10 10 22 22 22 7 7 7 9 9 9 22 22 22 6 6 20 20 23 23 6 6 16 16 23 23 4 4 4 14 14 14 24 24 24 4 4 4 13 13 13 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 8 8 8 8 8 8 16 16 16 16 21 21 21 21 20 20 20 20 21 21 21 21 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 13 14 24 13 14 24 1 7 1 7 3 5 3 5 2 7 2 7 3 4 3 4 16 20 23 16 20 23 16 20 23 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 1 4 1 4 1 4 2 5 2 5 2 5 17 33 34 17 33 34 17 33 34 18 35 36 18 35 36 18 35 36 15 29 30 15 29 30 15 29 30 15 31 32 15 31 32 15 31 32 12 37 38 12 37 38 12 37 38 11 37 38 11 37 38 11 37 38 19 39 40 19 39 40 19 39 40 19 41 42 19 41 42 19 41 42 18 43 44 18 43 44 18 43 44 17 43 44 17 43 44 17 43 -60.5182 66.7268 -177.0202 122.4272 -110.3278 5.9252 -4.0581 172.7221 172.7999 -10.4199 -2.2588 176.0187 -179.2292 -0.9518 -174.0408 7.4572 2.9344 -175.5676 -179.1698 2.4951 3.7903 -174.5447 72.6819 -56.6106 -173.2356 -161.2313 69.4762 -47.1488 -44.8211 -174.1137 69.2614 -177.1987 62.7847 -55.1573 56.3021 -63.7144 178.3435 -62.1173 177.8662 59.9241 176.8565 55.2764 -61.572 -56.0102 -177.5903 65.5613 62.6736 -58.9065 -175.7549 69.5997 -107.2393 -163.4166 19.7444 -43.9529 139.2082 -70.8485 107.5891 163.733 -17.8293 44.7503 -136.8121 -176.121 63.3868 -55.023 56.9362 -63.5561 178.0341 -62.2007 177.3071 58.8973 176.1753 55.0545 -63.0968 -56.7537 -177.8745 63.9743 62.45 -58.6708 -176.822 -56.006 -178.5155 64.707 64.4506 -58.0589 -174.8365 -178.5843 58.9061 -57.8714 55.7295 -65.1178 178.1316 177.1105 56.2632 -60.4874 -65.8021 173.3506 56.5999 55.4432 177.7842 -65.1034 177.543 -60.1161 56.9963 -65.2294 57.1116 174.224 -55.4353 -177.7371 65.0839 65.5924 -56.7094 -173.8884 -177.3844 60.3138 -56.8652 -55.9747 -178.1856 64.9964 64.6828 -57.528 -174.346 -176.687 61.1021 -55.7159 55.5157 -65.4245 177.7907 176.231 55.2909 -61.494 -65.0628 173.997 57.2122 56.1982 178.4283 -64.3948 177.8882 -59.8817 57.2952 -65.0154 57.2147 174.3916 -55.9388 -178.1577 64.6314 65.222 -56.9968 -174.2078 -177.6952 60.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:15,19,11,12,17,18,9,10,13,14,6,8,7,20,16,21,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:14.3,15.3,16.3,19.1,20.1,21.1/rA:45O1O1O1NNCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s6;s6;s9;s10;s8;s8;s11s12;s1s4s7;s13;s14;s17s18;s2s5s7;s3s4s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.659498 0.000000 4.655677 4.581062 0.000000 2.332455 4.068209 2.334076 0.000000 4.023551 2.298278 2.283852 2.365287 0.000000 3.111815 3.096636 4.804643 3.278567 3.289504 0.000000 2.381500 2.394394 4.111002 2.459507 2.432720 1.527587 0.000000 2.787800 5.505401 2.767118 1.443006 3.677366 4.445917 3.783271 0.000000 3.822080 3.722404 4.150557 3.157342 3.161480 1.534746 2.518869 4.163458 0.000000 4.435034 2.946348 5.901411 4.661650 4.033148 1.534611 2.518800 5.922895 2.527269 0.000000 5.026160 4.882998 5.440242 4.592032 4.589065 2.533244 3.881746 5.413288 1.526909 2.951009 0.000000 5.506175 4.321772 6.867910 5.729887 5.227010 2.533333 3.881904 6.857353 2.950992 1.527148 2.523114 0.000000 2.993202 6.307807 3.893679 2.447495 4.675648 4.472928 4.281315 1.530978 4.052966 6.003346 4.972437 6.656485 0.000000 2.879653 6.136536 3.784762 2.443982 4.536122 5.359695 4.418474 1.530613 5.416408 6.789286 6.720036 7.867128 2.528293 0.000000 5.930104 4.791367 6.428360 5.658711 5.148628 2.961299 4.365234 6.674163 2.525362 2.525528 1.525542 1.525501 6.378152 7.900467 0.000000 1.232811 3.676701 3.622490 1.400248 2.807240 2.468609 1.511051 2.433826 2.988372 3.832788 4.386050 4.999004 2.977221 2.974007 5.270611 0.000000 4.171131 7.784191 4.901226 3.800409 6.052573 5.970052 5.760124 2.528760 5.519137 7.499101 6.297154 8.086420 1.526499 2.951947 7.755210 4.376942 0.000000 4.089747 7.646351 4.816233 3.798336 5.946039 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0.87655 0.17267 0.15203 0.09592 1.17421 0.81418 0.72097 0.63251 0.89478 0.85817 0.94081 0.12195 0.08291 0.20346 1.17420 0.81418 0.72035 0.63301 0.86929 0.91214 0.91488 0.05209 0.18696 0.17139 1.17425 0.81426 0.72472 0.60289 0.87816 0.92216 0.87952 0.10151 0.19408 0.10406 1.17445 0.81382 0.78584 0.26812 0.91513 0.77309 0.82367 0.05519 0.12901 0.08988 1.17425 0.81421 0.72297 0.61745 0.86318 0.91633 0.90072 0.06597 0.18042 0.16294 1.17425 0.81422 0.72325 0.61446 0.88152 0.87356 0.92508 0.12348 0.07852 0.20861 1.17425 0.81427 0.72436 0.60779 0.90804 0.87249 0.89977 0.15079 0.08314 0.16348 1.17446 0.81393 0.79071 0.25298 0.83138 0.85582 0.82643 0.06759 0.14113 0.15652 1.17439 0.81430 0.79341 0.11119 0.84916 0.82282 0.85867 0.10868 0.16081 0.10573 0.51776 0.21235 0.50838 0.19355 0.51320 0.22756 0.52143 0.25180 0.52412 0.24307 0.51913 0.27187 0.51746 0.23270 0.51950 0.27203 0.51876 0.27974 0.51945 0.28099 0.51933 0.27098 0.51676 0.23018 0.51981 0.27700 0.51907 0.27358 0.51515 0.21621 0.51992 0.27294 0.51843 0.28348 0.51914 0.27381 0.51900 0.28044 0.51939 0.28140 0.51911 0.27342 0.51989 0.27521 0.51781 0.27686 0.48564 0.15874 0.2458 -1.8003 0.7057 1.9493 -125.4364 -128.3340 -134.0894 4.3124 -3.6138 -1.9144 3.8502 0.9526 -4.8028 4.3124 -3.6138 -1.9144 27.7779 20.7172 -10.5827 10.7784 -19.8807 3.5672 -18.4038 5.3781 2.8381 -19.7633 -6030.0978 -1693.4050 -970.6929 47.7751 -9.2748 11.8454 51.3001 4.6529 -22.6944 -1365.0081 -1160.9556 -448.9242 20.9263 -45.3686 -27.7526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:15,19,11,12,17,18,9,10,13,14,6,8,7,20,16,21,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:14.3,15.3,16.3,19.1,20.1,21.1/rA:45O1O1O1NNCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s6;s6;s9;s10;s8;s8;s11s12;s1s4s7;s13;s14;s17s18;s2s5s7;s3s4s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.803296 0.000000 4.692060 4.625068 0.000000 2.337290 4.160630 2.359150 0.000000 4.071925 2.313385 2.315330 2.403180 0.000000 3.069479 3.191440 5.111184 3.506936 3.497981 0.000000 2.418711 2.458046 4.189614 2.533739 2.467237 1.587402 0.000000 2.850085 5.665070 2.803754 1.510866 3.771685 4.737262 3.931933 0.000000 3.885992 3.744472 4.713284 3.603942 3.491830 1.550042 2.615617 4.694252 0.000000 4.355527 3.183935 6.329531 4.920114 4.381671 1.548442 2.596734 6.231810 2.553942 0.000000 4.977245 4.999886 6.119605 5.024816 5.008462 2.552338 3.982585 5.935814 1.548398 2.988194 0.000000 5.351928 4.592590 7.432663 6.036660 5.661546 2.548648 3.968737 7.211449 2.981242 1.548807 2.549155 0.000000 3.052374 6.504582 3.942721 2.536597 4.786384 4.812667 4.485893 1.547472 4.580502 6.357923 5.497244 7.045110 0.000000 3.090934 6.359725 3.804094 2.533874 4.662765 5.650817 4.613422 1.548499 5.933404 7.057834 7.196876 8.147881 2.572585 0.000000 5.859830 5.004563 7.174206 6.099496 5.668635 2.988142 4.486790 7.187480 2.554460 2.560149 1.546603 1.547097 6.890241 8.349788 0.000000 1.261433 3.756843 3.649750 1.415448 2.816209 2.534246 1.530356 2.539661 3.179104 3.893142 4.527365 5.053213 3.116193 3.166282 5.409872 0.000000 4.350643 7.980499 4.865825 3.887202 6.131140 6.348342 5.999041 2.530504 6.064631 7.889917 6.865678 8.519226 1.549077 2.993448 8.310759 4.570204 0.000000 4.375739 7.864907 4.759589 3.887162 6.038316 6.999819 6.094177 2.533725 7.134540 8.459125 8.279350 9.443776 2.995327 1.548674 9.546554 4.604034 2.552827 0.000000 4.519028 8.503575 5.507955 4.393166 6.727867 7.066679 6.478773 2.962506 7.074530 8.570189 7.986313 9.336083 2.557238 2.557609 9.342550 4.954970 1.547675 1.547671 0.000000 3.725400 1.259463 3.642973 2.908627 1.403890 2.571782 1.517395 4.417086 3.066774 3.172740 4.518804 4.588737 5.252290 5.177163 4.893808 2.583631 6.722217 6.665309 7.258280 0.000000 3.636403 3.644652 1.258985 1.419088 1.409675 3.941961 2.934073 2.492540 3.776743 5.164133 5.271982 6.337059 3.613074 3.514078 6.244526 2.491014 4.836213 4.766368 5.441416 2.528887 0.000000 2.616798 4.181383 5.647761 3.711285 4.312522 1.110333 2.150486 4.692328 2.172949 2.165791 2.792090 2.785616 4.516513 5.486736 3.354024 2.566179 5.984434 6.739900 6.634168 3.470377 4.486111 0.000000 2.600089 2.679692 5.056823 3.320918 3.265877 2.166857 1.105901 4.618053 3.520936 2.679898 4.716706 4.127176 5.212258 4.992963 4.978649 2.128156 6.669603 6.500152 6.948971 2.128549 3.807073 2.480681 0.000000 3.901716 5.976397 2.200615 2.075491 3.827790 5.414242 4.602277 1.105669 5.139880 6.885200 6.393465 7.862750 2.163804 2.163200 7.681940 3.387113 2.760148 2.764507 3.321814 4.771766 2.421552 5.521204 5.380438 0.000000 4.594638 3.214592 4.432942 3.851275 3.040156 2.186650 2.877479 5.066111 1.109646 2.823754 2.175590 3.381423 5.191661 6.340852 2.820311 3.656924 6.660025 7.584577 7.683036 2.739239 3.603404 3.092360 3.813056 5.327801 0.000000 3.520089 4.288810 4.075939 2.951390 3.400033 2.200746 2.834437 3.810954 1.108345 3.520563 2.187466 3.989302 3.573310 5.159565 3.512686 2.836816 5.019264 6.240945 6.110443 3.352544 3.259507 2.518179 3.849260 4.212138 1.785206 0.000000 4.342172 3.435401 6.861840 5.271782 4.851643 2.186312 2.795128 6.564573 3.512308 1.108051 3.987908 2.190985 6.768961 7.170235 3.518437 4.071324 8.276542 8.604063 8.778985 3.517403 5.637759 2.487931 2.417495 7.313667 3.835773 4.360848 0.000000 5.001159 2.499582 6.174729 5.137933 4.057647 2.187232 2.848057 6.558184 2.842628 1.106311 3.414911 2.188423 6.862380 7.429081 2.854167 4.304021 8.410685 8.875562 9.120201 2.851723 5.079525 3.086480 3.002553 7.077638 2.662457 3.853149 1.775589 0.000000 5.743406 5.622355 6.211773 5.458039 5.381527 3.510968 4.793742 6.248810 2.186338 3.992877 1.106968 3.513038 5.732870 7.631448 2.193845 5.216509 6.991115 8.606070 8.253346 5.132685 5.553686 3.802170 5.637182 6.547520 2.494737 2.514846 5.036861 4.243781 0.000000 4.744984 5.718572 6.576942 5.185347 5.626943 2.825703 4.278133 5.906995 2.181681 3.399219 1.109637 2.828573 5.236480 7.084378 2.180997 4.575424 6.521036 8.068840 7.606943 5.116140 5.701776 2.608842 4.917442 6.484232 3.090142 2.501571 4.216931 4.091668 1.779764 0.000000 5.159351 5.356074 7.866432 6.215023 6.244379 2.828456 4.271488 7.242459 3.398121 2.184935 2.829347 1.109903 6.907993 8.093160 2.179423 5.123788 8.313365 9.312600 9.073515 5.186471 6.743147 2.608377 4.337247 7.997484 4.068932 4.229333 2.498932 3.099258 3.840044 2.656352 0.000000 6.294063 4.990785 8.306502 6.994730 6.391996 3.505915 4.773523 8.229783 3.983799 2.183837 3.511692 1.106886 8.128562 9.121496 2.192448 5.985664 9.612138 10.457945 10.398127 5.236179 7.209252 3.794681 4.781204 8.870520 4.203125 5.034964 2.525993 2.498613 4.358865 3.840079 1.779696 0.000000 2.403699 6.484135 4.698014 2.817605 5.090466 4.420180 4.221224 2.185375 4.442086 5.918022 5.249016 6.544247 1.104294 2.849196 6.558898 2.863191 2.183285 3.406433 2.835678 5.265659 4.110042 3.899983 4.798517 3.082478 5.228851 3.569135 6.218966 6.569477 5.651272 4.823543 6.264942 7.620525 0.000000 3.555529 6.351380 3.823813 2.749061 4.631375 4.553140 4.491538 2.184264 3.983291 6.080748 4.777529 6.625344 1.107596 3.524047 6.249591 3.372447 2.193868 3.991334 3.517902 5.139179 3.548739 4.369045 5.371304 2.486203 4.553984 2.896700 6.656958 6.532034 4.852665 4.587680 6.561923 7.719088 1.788452 0.000000 3.612861 6.098956 3.576368 2.744317 4.412610 5.964091 4.705923 2.183892 6.318192 7.271124 7.701197 8.499556 3.522752 1.107095 8.756553 3.451292 3.986792 2.192693 3.517172 5.009124 3.375339 5.959223 5.008312 2.482561 6.568596 5.640110 7.334576 7.508405 8.151523 7.716805 8.552280 9.411057 3.855132 4.348985 0.000000 2.447779 6.323375 4.571636 2.807672 4.961020 5.347582 4.353368 2.182841 5.871663 6.686025 7.067809 7.757490 2.848756 1.104453 8.129741 2.911540 3.410328 2.186174 2.843043 5.178460 4.012296 5.025805 4.540202 3.079676 6.407669 5.207069 6.663244 7.174751 7.635259 6.850302 7.594944 8.706055 2.680986 3.853742 1.787690 0.000000 6.714754 6.094138 8.154714 7.067727 6.748063 3.990172 5.533665 8.061569 3.515088 3.519885 2.190256 2.191555 7.610056 9.240096 1.107018 6.375001 8.956664 10.366658 10.037630 5.999032 7.264389 4.171906 5.986233 8.561431 3.829976 4.353377 4.358303 3.861904 2.537483 2.501879 2.498295 2.538090 7.238039 6.923507 9.715291 8.994667 0.000000 6.409893 4.671269 7.070075 6.321058 5.472410 3.404501 4.701365 7.508784 2.832711 2.839947 2.180296 2.181329 7.376768 8.717637 1.109551 5.767907 8.821088 9.961574 9.880099 4.756851 6.216204 4.046185 5.238442 7.884939 2.645573 3.836972 3.850605 2.686676 2.504676 3.093495 3.092744 2.502845 7.175481 6.691293 9.014950 8.593854 1.780485 0.000000 4.869955 8.663858 5.777338 4.706555 6.923584 6.695993 6.582330 3.491742 6.335701 8.208574 6.904960 8.653735 2.182815 3.997598 8.377200 5.217132 1.106743 3.514947 2.193137 7.418400 5.694170 6.215223 7.252414 3.772708 7.031395 5.298208 8.624083 8.814503 6.975023 6.423723 8.347768 9.756971 2.497693 2.532115 5.036262 4.238259 8.903285 8.975240 0.000000 5.134178 8.241710 4.587437 4.181250 6.205581 6.890803 6.492175 2.808913 6.430795 8.437841 7.269448 9.090792 2.187897 3.405416 8.749351 5.126454 1.109864 2.830045 2.181298 6.997899 4.842089 6.672999 7.254470 2.579511 6.879489 5.343699 8.907979 8.846827 7.258297 7.048092 8.989292 10.180727 3.097522 2.502420 4.213972 4.088760 9.411070 9.153565 1.779514 0.000000 5.158745 8.128741 4.473732 4.184671 6.113806 7.521631 6.586862 2.815316 7.489519 8.996252 8.669932 9.998850 3.411744 2.186790 9.978347 5.160875 2.831493 1.109824 2.181020 6.944498 4.773216 7.387065 7.095593 2.588134 7.815383 6.550273 9.228038 9.310541 8.884696 8.556410 9.959005 11.016844 4.089367 4.224792 2.497716 3.098802 10.815403 10.302293 3.840423 2.656469 0.000000 4.905284 8.479043 5.623436 4.704575 6.781041 7.723249 6.727290 3.494350 8.014155 9.122752 9.176464 10.158620 3.997544 2.182663 10.383638 5.265098 3.514975 1.106688 2.193300 7.327876 5.591227 7.416652 6.981760 3.777677 8.479429 7.179099 9.152214 9.558780 9.572779 8.932813 9.985540 11.141357 4.230851 5.038851 2.533794 2.499387 11.213886 10.820961 4.359925 3.840285 1.779325 0.000000 5.615407 9.571880 6.328890 5.438242 7.728472 8.144567 7.579791 3.965568 8.086678 9.654705 8.940844 10.379649 3.516942 3.517175 10.334474 6.057718 2.190197 2.190444 1.107016 8.325159 6.401156 7.696889 8.054092 4.140165 8.686342 7.089404 9.874954 10.206909 9.141052 8.531708 10.092700 11.450734 3.842567 4.358775 4.357702 3.850462 10.990682 10.879102 2.533894 2.501462 2.500054 2.535719 0.000000 4.157323 8.556112 6.120310 4.615087 7.010241 6.880128 6.364069 3.376457 7.065815 8.325158 7.900146 9.043774 2.829242 2.832410 9.184977 4.857684 2.180654 2.181151 1.109134 7.334423 5.839373 6.301833 6.703649 4.013405 7.788996 6.185585 8.432555 8.979509 8.280324 7.408126 8.669988 10.085955 2.658349 3.844500 3.848215 2.669578 9.842941 9.816568 2.505138 3.093459 3.093487 2.504872 1.781309 0.000000 5.091065 2.518913 2.478353 3.306709 1.025630 4.330329 3.400033 4.546834 4.176822 5.026817 5.614823 6.269155 5.611712 5.419880 6.176434 3.838377 6.875351 6.723959 7.493546 2.083449 2.060881 5.230437 4.120194 4.400332 3.498476 4.146376 5.532114 4.507687 5.868075 6.350612 6.964401 6.906865 6.017773 5.391309 5.047878 5.823450 7.244676 5.808075 7.693470 6.819133 6.663910 7.459926 8.446077 7.864504 0.000000 0.5304012 0.1860803 0.1633603 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= 252 253 253 253 253 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13499 LenP2D= 42847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.26D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 250 250 250 250 250 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -957.459882009328 -957.096313656095 0.363568353233 -957.863807507020 -0.767493850924 -958.064929821722 -0.201122314703 -958.081064940719 -0.016135118996 -958.085212901057 -0.004147960338 -958.085473808078 -0.000260907021 -958.085509499193 -0.000035691115 -958.085792189749 -0.000282690556 -958.085792900435 -0.000000710686 -958.085791602837 0.000001297599 -958.085796013458 -0.000004410622 -958.085796272208 -0.000000258750 -958.085796275502 -0.000000003294 -958.085796276281 -0.000000000778 -958.085796276305 -0.000000000025 -958.085796276289 0.000000000016 -958.085796276 17 9.548409825403e+02 -5.937536753591e+03 2.172514389476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 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. 9.67124722e-02 -7.08311125e-01 2.77638249e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016420065 -0.021048120 -0.025108964 -0.031411708 0.028793818 -0.003076226 0.018047852 0.007139580 0.027598881 -0.003869221 0.007197314 0.003082656 -0.005461758 0.010694647 0.005029081 -0.013858243 -0.006623718 0.008417530 0.011324377 0.012676705 -0.011083418 0.027480467 -0.016637115 -0.006602696 -0.003591347 -0.011263355 0.005820516 -0.007624824 -0.004901565 -0.000041513 -0.002100719 -0.003594763 0.001008838 -0.001098286 -0.005118088 -0.003439619 -0.003080371 -0.011786579 0.003961031 0.011769310 0.009938331 -0.007021925 -0.003140653 -0.003595679 0.001590716 -0.027996020 0.023610603 0.015929117 0.002419017 -0.000888793 0.002652095 0.003816303 0.001803007 0.003714417 0.003818835 -0.002439678 -0.001347657 0.022972059 -0.020041092 -0.007785835 -0.012347423 -0.006193197 -0.020162774 0.003760858 -0.003191473 -0.005287498 -0.003457180 -0.002155319 -0.004276956 -0.003997653 0.005021269 0.004867128 -0.000759479 0.008165236 0.002149119 0.008855376 0.001449528 0.000473332 0.000046594 0.003228867 -0.006542676 0.002308846 0.008907836 0.001394294 0.002233933 -0.001828748 0.006782702 0.001991973 -0.007045795 -0.003696804 0.000843391 -0.007711692 -0.003998622 -0.006571366 0.001439493 -0.002334079 -0.002630745 0.002247398 -0.007299756 -0.004881630 -0.000751560 0.006527898 -0.000605731 0.007603217 0.002104648 -0.007912493 -0.004278092 -0.002745384 -0.004713490 -0.005336124 0.002888322 -0.002749255 0.006198563 0.004696317 -0.000926886 -0.006954075 0.000970500 0.003628574 0.001822506 0.007386784 0.004484946 0.002177251 0.007296596 0.003870041 0.003380997 -0.004641064 0.006925137 -0.003120525 0.000414053 -0.002181331 -0.002747507 -0.006879705 -0.000050144 0.005756486 0.006616601 0.031411708 0.009400978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -958.109951680573 -958.109978168731 -0.000026488157 -958.109977934480 0.000000234251 -958.109978269560 -0.000000335080 -958.109978318174 -0.000000048614 -958.109978322075 -0.000000003901 -958.109978322601 -0.000000000527 -958.109978322635 -0.000000000034 -958.109978322657 -0.000000000022 -958.109978323 9 9.533626132148e+02 -5.829742908330e+03 2.119636675776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.772477 -18.769883 -18.766749 -14.073790 -14.069400 -10.066188 -10.037957 -10.033880 -9.947234 -9.944982 -9.925789 -9.901822 -9.896837 -9.895824 -9.895316 -9.894442 -9.894328 -9.893352 -9.892921 -9.892588 -9.891535 -1.009196 -0.980614 -0.978068 -0.893835 -0.864558 -0.774056 -0.755838 -0.727826 -0.680788 -0.673572 -0.673092 -0.660729 -0.620753 -0.609365 -0.575689 -0.553820 -0.551795 -0.542656 -0.528943 -0.506146 -0.493174 -0.491777 -0.455753 -0.446881 -0.429887 -0.416992 -0.410710 -0.406403 -0.401584 -0.396026 -0.393175 -0.391933 -0.385773 -0.379967 -0.377773 -0.371096 -0.359258 -0.354295 -0.341600 -0.337845 -0.335538 -0.329696 -0.318897 -0.310825 -0.305991 -0.303775 -0.301689 -0.284552 -0.280385 -0.275135 -0.274211 -0.268798 -0.265211 -0.263013 -0.255732 -0.244872 -0.240097 -0.219582 -0.094898 -0.057792 -0.007957 0.048065 0.067699 0.073297 0.080965 0.094378 0.097073 0.100194 0.103167 0.105693 0.108825 0.112295 0.116387 0.120108 0.122466 0.131398 0.133231 0.139647 0.143775 0.148994 0.157368 0.165062 0.168728 0.169742 0.174356 0.177886 0.181766 0.186046 0.188319 0.190711 0.194948 0.196459 0.198744 0.200859 0.206733 0.207150 0.209838 0.213066 0.220686 0.222269 0.225187 0.231688 0.234041 0.246643 0.258175 0.264336 0.275353 0.277891 0.288997 0.291588 0.295849 0.300452 0.305202 0.312162 0.313029 0.325523 0.329107 0.331569 0.341495 0.353102 0.357925 0.360571 0.365575 0.369109 0.390305 0.395461 0.397382 0.401818 0.413651 0.424651 0.431081 0.440229 0.443103 0.446668 0.454970 0.461653 0.465971 0.471853 0.474245 0.483524 0.485320 0.489000 0.494667 0.501883 0.511585 0.512439 0.524034 0.533825 0.547327 0.575133 0.610705 0.641981 0.649573 0.656488 0.677952 0.683142 0.707340 0.708417 0.725142 0.729470 0.745676 0.759981 0.779406 0.785192 0.798439 0.821017 0.833832 0.841760 0.850374 0.861757 0.867082 0.870556 0.908791 0.922666 0.938524 0.945556 0.959857 0.971225 0.971892 0.980447 0.989915 1.005866 1.018722 1.032015 1.053126 1.060214 1.070190 1.105877 1.109068 1.112170 1.121495 1.130781 1.141393 1.157679 1.164820 1.174946 1.189764 1.198381 1.209094 1.214027 1.231863 1.246163 1.249185 1.296327 1.299567 1.359455 1.402189 1.413627 1.435587 1.441334 1.452346 1.486720 1.590722 1.664486 1.718029 1.742734 22.336799 22.401830 22.484906 22.487765 22.522357 22.590113 22.596996 22.608397 22.615333 22.661778 22.666239 22.669284 22.675848 22.681044 22.684177 22.699981 31.463765 31.521748 41.518185 41.541786 41.563844 29.117238 29.116855 29.116463 22.044247 22.042752 15.958677 15.956369 15.955774 15.958988 15.953816 15.958550 15.957217 15.958213 15.957182 15.958137 15.957795 15.957605 15.958445 15.957006 15.958436 15.958468 2.284842 2.553256 2.567666 2.341804 2.157253 1.377987 1.356014 1.477258 1.504280 1.396320 1.401761 1.621767 1.848052 1.797141 1.457113 1.346302 1.369956 1.475263 1.402538 1.327842 1.261171 1.310050 1.185060 1.370641 1.070850 1.172179 1.377313 2.150789 1.500199 1.156245 1.327262 1.032595 1.375098 1.697178 1.759620 1.811388 1.377285 1.412348 1.335567 1.186586 1.230572 1.395085 1.452059 1.301598 1.219931 1.145087 1.209678 1.235230 1.153174 1.320161 1.486250 1.503129 1.486863 1.949497 2.296929 1.910481 2.236588 2.456921 2.193747 2.248841 2.302549 1.567836 1.292026 1.546088 1.159408 1.098817 1.127454 1.002907 1.159294 1.138389 1.305209 1.271174 1.405015 1.338214 1.544390 1.559533 1.058635 1.311315 1.632655 1.650465 1.546013 1.911317 1.417030 1.448757 1.576004 1.519208 1.488788 1.578430 1.416724 1.369709 1.407510 1.499317 1.563016 1.289861 1.275807 1.296434 1.291558 1.357886 1.275652 1.131875 1.306404 1.417398 1.358026 1.535666 1.392353 1.493961 1.828508 2.045524 1.279337 1.472550 2.102078 1.534494 1.555891 1.587727 1.623719 1.737922 1.467528 1.541024 1.498854 1.815962 1.667856 1.429764 1.740962 1.593463 1.412164 1.914098 2.339998 2.350270 2.408962 1.972803 2.671448 2.458306 2.443471 2.598695 2.483414 2.644294 2.579974 2.476963 2.381205 2.363573 2.329268 2.555060 2.307695 2.350241 2.280729 2.365772 2.321132 2.225251 2.198199 2.042382 2.015107 1.993905 2.135379 2.306661 2.001065 2.006343 1.748609 1.963284 2.251673 2.165253 2.091155 2.180684 2.580930 2.359736 2.812786 2.617328 2.724147 2.725051 2.693722 2.964055 2.865731 2.739500 2.913686 2.724561 2.714280 3.025773 3.060791 3.002992 3.095390 2.916220 2.998007 2.968498 2.965721 2.858172 3.010629 2.838019 2.947349 2.718026 2.641705 2.640137 2.976125 2.646830 2.833044 2.720487 2.805958 2.881093 2.706773 2.633566 2.866610 2.761377 2.788375 2.738898 2.872326 2.875373 2.868519 2.771777 2.920929 3.196804 2.989476 3.005728 3.246433 3.383386 3.979219 5.048010 5.134377 5.206194 57.399592 57.409241 57.399387 57.420999 57.415472 57.412452 57.412811 57.411189 57.412466 57.370856 57.375610 57.373866 57.387110 57.386129 57.390455 57.390462 80.074654 80.072849 105.844873 105.842385 105.842056 9.533626132148D+02 PT6203.500S 2017-04-21T00:05:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.185414 -0.190331 -0.215558 -0.217766 -0.358364 -0.067254 -0.395322 -0.010402 -0.459900 -0.452802 -0.442180 -0.426988 -0.443946 -0.448489 -0.395612 0.171792 -0.418442 -0.416960 -0.398381 0.089042 0.200851 0.269894 0.298071 0.259239 0.226774 0.232812 0.209005 0.249834 0.208468 0.201497 0.199557 0.209685 0.253060 0.203192 0.207351 0.268642 0.207135 0.198085 0.207046 0.200557 0.199207 0.207465 0.204895 0.205330 0.355627 0.00000 -10.06619 -10.03796 -10.03388 -9.94723 -9.94498 -9.92579 -9.90182 -9.89684 -9.89582 -9.89532 -9.89444 -9.89433 -9.89335 -9.89292 -9.89259 -9.89154 -1.00920 -0.98061 -0.97807 -0.89383 -0.86456 -0.77406 -0.75584 -0.72783 -0.68079 -0.67357 -0.67309 -0.66073 -0.62075 -0.60936 -0.57569 -0.55382 -0.55180 -0.54266 -0.52894 -0.50615 -0.49317 -0.49178 -0.45575 -0.44688 -0.42989 -0.41699 -0.41071 -0.40640 -0.40158 -0.39603 -0.39318 -0.39193 -0.38577 -0.37997 -0.37777 -0.37110 -0.35926 -0.35430 -0.34160 -0.33784 -0.33554 -0.32970 -0.31890 -0.31082 -0.30599 -0.30378 -0.30169 -0.28455 -0.28039 -0.27513 -0.27421 -0.26880 -0.26521 -0.26301 -0.25573 -0.24487 -0.24010 -0.21958 -0.09490 -0.05779 -0.00796 0.04806 0.06770 0.07330 0.08097 0.09438 0.09707 0.10019 0.10317 0.10569 0.10883 0.11230 0.11639 0.12011 0.12247 0.13140 0.13323 0.13965 0.14378 0.14899 0.15737 0.16506 0.16873 0.16974 0.17436 0.17789 0.18177 0.18605 0.18832 0.19071 0.19495 0.19646 0.19874 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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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13252 0.85914 0.97358 0.86756 1.27440 1.02457 1.07819 0.39467 0.31102 0.29950 1.13253 0.85913 0.97623 0.85958 1.05798 1.12486 1.18928 0.26630 0.34093 0.40632 1.13253 0.85916 0.97582 0.85630 1.17875 1.14768 1.05094 0.35739 0.38834 0.29129 1.15927 0.83086 0.82171 0.76960 1.00178 1.04935 1.01585 0.17860 0.27191 0.15379 1.15918 0.83101 0.83111 0.72655 0.99720 1.06652 1.05992 0.11387 0.32775 0.26796 1.17438 0.81402 0.72454 0.59731 0.86471 0.84119 0.88740 0.03011 0.07043 0.04470 1.17425 0.81387 0.71871 0.69813 0.86326 0.86853 0.93273 0.03033 0.03830 0.18546 1.17439 0.81406 0.73255 0.58798 0.73334 0.89617 0.95028 -0.03627 0.02355 0.09291 1.17428 0.81418 0.71956 0.65211 0.90878 0.88979 0.86390 0.17793 0.12326 0.10710 1.17428 0.81419 0.72095 0.64355 0.84980 0.89757 0.91685 0.08722 0.13369 0.20728 1.17430 0.81423 0.72204 0.63580 0.86072 0.87517 0.91719 0.07461 0.14136 0.19673 1.17430 0.81424 0.72214 0.63200 0.90519 0.87772 0.87024 0.17421 0.13563 0.10290 1.17427 0.81421 0.72123 0.64465 0.88443 0.84839 0.93493 0.11022 0.08825 0.20963 1.17427 0.81421 0.72178 0.64186 0.85981 0.91558 0.89158 0.05880 0.19509 0.15555 1.17430 0.81428 0.72327 0.62405 0.86994 0.91604 0.86745 0.11136 0.18618 0.09990 1.17454 0.81385 0.78614 0.31068 0.89457 0.78168 0.79886 0.05551 0.11598 0.08890 1.17430 0.81424 0.72218 0.63302 0.85103 0.91396 0.88816 0.06806 0.18686 0.14798 1.17430 0.81424 0.72231 0.63221 0.86835 0.86624 0.91911 0.12060 0.08438 0.19672 1.17430 0.81429 0.72298 0.62776 0.90289 0.86363 0.88736 0.15441 0.09481 0.15068 1.17456 0.81395 0.79193 0.27954 0.82053 0.85071 0.80262 0.06227 0.13737 0.14959 1.17446 0.81436 0.79569 0.13604 0.84352 0.81809 0.83771 0.09572 0.16706 0.11476 0.51252 0.23872 0.50333 0.22013 0.50988 0.24854 0.51372 0.27619 0.51609 0.27614 0.51462 0.29012 0.51103 0.24336 0.51460 0.28097 0.51295 0.29068 0.51346 0.29150 0.51450 0.28034 0.51086 0.24298 0.51404 0.28869 0.51410 0.28244 0.51072 0.24320 0.51498 0.28285 0.51298 0.29227 0.51447 0.28258 0.51326 0.28970 0.51323 0.28936 0.51437 0.28222 0.51494 0.28405 0.51286 0.28781 0.48051 0.16048 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 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.215144 -0.213136 -0.238194 -0.252707 -0.381070 -0.048803 -0.323567 0.031042 -0.430884 -0.445383 -0.412156 -0.408572 -0.430215 -0.428523 -0.386779 0.179279 -0.399794 -0.398464 -0.393102 0.116924 0.202573 0.248755 0.276542 0.241578 0.210092 0.207765 0.195262 0.245614 0.204421 0.196373 0.195041 0.205165 0.246156 0.197266 0.203454 0.246085 0.202170 0.194754 0.202956 0.197035 0.197412 0.203414 0.201018 0.199334 0.359011 0.00000 1.42689486e-01 -7.49184031e-01 1.49833125e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3627 -1.9042 0.3808 1.9755 -124.3986 -130.1339 -132.4461 4.6165 -3.4193 -3.8644 4.5942 -1.1410 -3.4532 4.6165 -3.4193 -3.8644 27.1755 13.4965 -18.1378 8.8928 -31.0392 -8.9607 -21.3166 7.7586 -2.0211 -17.5074 -6669.3733 -1837.7482 -922.2526 -10.1405 10.3390 -48.1206 5.6114 5.5752 -55.1138 -1517.3778 -1272.3298 -461.0307 -13.4774 -37.2753 -60.0507 0 -958.1099783 4.259E-9 2.34E-5 3.4157043,-0.8483148,-2.5673895,3.4322235,-2.542169,-2.8730708 C01 [X(C16H24N2O3)] 0.1426895 -0.749184 0.1498331 @ -0.000004674 -0.000009474 -0.000033227 0.000005160 0.000027281 0.000000429 0.000007402 -0.000013448 -0.000006683 0.000094123 0.000054083 -0.000002764 0.000010952 0.000004296 0.000026033 0.000078718 0.000074102 0.000003780 -0.000082967 -0.000070343 0.000012812 -0.000064389 0.000055345 -0.000002350 -0.000011240 -0.000023122 -0.000005931 -0.000014302 -0.000034601 -0.000014909 -0.000003098 0.000009460 0.000009290 -0.000028624 0.000010664 -0.000003836 -0.000019351 -0.000065899 0.000019678 -0.000003272 0.000045273 -0.000041654 0.000017364 0.000012416 0.000014350 -0.000033860 0.000004490 0.000043185 -0.000000744 -0.000002781 0.000006430 0.000021670 0.000001066 -0.000016926 -0.000001635 -0.000011170 -0.000011471 0.000026761 -0.000029485 -0.000031784 -0.000038088 -0.000026452 0.000013109 -0.000005619 -0.000014492 0.000004217 0.000009449 0.000004083 -0.000004454 0.000011553 0.000000685 0.000010951 0.000009026 -0.000007204 0.000001101 -0.000005270 0.000003577 0.000011471 -0.000012432 0.000012966 0.000018525 -0.000006989 0.000007652 0.000005969 -0.000006081 -0.000005227 -0.000005836 0.000001314 0.000010967 0.000003944 0.000003277 0.000009106 0.000005319 0.000008439 -0.000011448 0.000016034 0.000012191 0.000009418 0.000008577 0.000016453 0.000008236 -0.000021285 -0.000000631 -0.000025955 -0.000008920 0.000001164 -0.000007599 0.000011597 0.000005074 0.000001922 0.000004615 0.000007484 -0.000008802 -0.000005960 0.000009658 0.000001753 -0.000005957 -0.000005318 -0.000002063 -0.000018654 -0.000010667 -0.000001297 -0.000009845 0.000007107 -0.000007380 0.000006900 -0.000008847 0.000005169 -0.000010261 -0.000003670 0.000008377 0.000002717 0.000007427 -0.000004143 0.000001672 268.1827999999999 AuxInfo=1/0/N:15,19,11,12,17,18,9,10,13,14,6,8,7,20,16,21,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:14.3,15.3,16.3,19.1,20.1,21.1/rA:45O1O1O1NNCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s6;s6;s9;s10;s8;s8;s11s12;s1s4s7;s13;s14;s17s18;s2s5s7;s3s4s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000013306 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:15,19,11,12,17,18,9,10,13,14,6,8,7,20,16,21,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:14.3,15.3,16.3,19.1,20.1,21.1/rA:45O1O1O1NNCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s6;s6;s9;s10;s8;s8;s11s12;s1s4s7;s13;s14;s17s18;s2s5s7;s3s4s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31259.inp" -scrdir="/scratch/" chk=000013306-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 000013306 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000228 0.000060 0.069139 0.025672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.115328e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1798.6337023458 258 600 258 79 79 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:15,19,11,12,17,18,9,10,13,14,6,8,7,20,16,21,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:14.3,15.3,16.3,19.1,20.1,21.1/rA:45O1O1O1NNCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s6;s6;s9;s10;s8;s8;s11s12;s1s4s7;s13;s14;s17s18;s2s5s7;s3s4s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.803295 0.000000 4.692059 4.625067 0.000000 2.337289 4.160629 2.359151 0.000000 4.071924 2.313385 2.315331 2.403180 0.000000 3.069479 3.191440 5.111185 3.506936 3.497981 0.000000 2.418711 2.458045 4.189614 2.533738 2.467237 1.587402 0.000000 2.850084 5.665070 2.803754 1.510867 3.771685 4.737262 3.931933 0.000000 3.885992 3.744471 4.713285 3.603942 3.491829 1.550041 2.615617 4.694252 0.000000 4.355527 3.183935 6.329531 4.920114 4.381671 1.548442 2.596735 6.231810 2.553941 0.000000 4.977245 4.999886 6.119606 5.024816 5.008462 2.552338 3.982585 5.935814 1.548399 2.988194 0.000000 5.351928 4.592590 7.432664 6.036660 5.661546 2.548648 3.968737 7.211449 2.981241 1.548807 2.549155 0.000000 3.052374 6.504582 3.942721 2.536597 4.786384 4.812667 4.485893 1.547471 4.580502 6.357923 5.497244 7.045109 0.000000 3.090933 6.359724 3.804094 2.533873 4.662764 5.650816 4.613422 1.548499 5.933403 7.057833 7.196875 8.147880 2.572584 0.000000 5.859830 5.004563 7.174207 6.099496 5.668635 2.988142 4.486790 7.187479 2.554459 2.560149 1.546603 1.547097 6.890241 8.349787 0.000000 1.261433 3.756843 3.649750 1.415447 2.816209 2.534246 1.530356 2.539662 3.179104 3.893143 4.527366 5.053213 3.116193 3.166281 5.409872 0.000000 4.350643 7.980499 4.865826 3.887202 6.131141 6.348341 5.999041 2.530504 6.064632 7.889918 6.865678 8.519226 1.549077 2.993447 8.310759 4.570205 0.000000 4.375739 7.864906 4.759588 3.887161 6.038315 6.999818 6.094177 2.533725 7.134540 8.459125 8.279350 9.443776 2.995327 1.548674 9.546554 4.604034 2.552826 0.000000 4.519027 8.503575 5.507955 4.393166 6.727867 7.066678 6.478773 2.962506 7.074530 8.570189 7.986312 9.336082 2.557237 2.557609 9.342549 4.954969 1.547674 1.547672 0.000000 3.725399 1.259462 3.642974 2.908627 1.403891 2.571782 1.517394 4.417087 3.066773 3.172739 4.518804 4.588737 5.252290 5.177163 4.893808 2.583631 6.722218 6.665309 7.258280 0.000000 3.636402 3.644652 1.258985 1.419088 1.409676 3.941961 2.934073 2.492540 3.776743 5.164133 5.271982 6.337059 3.613073 3.514077 6.244526 2.491014 4.836212 4.766367 5.441415 2.528888 0.000000 2.616798 4.181383 5.647762 3.711285 4.312522 1.110333 2.150487 4.692328 2.172949 2.165791 2.792090 2.785616 4.516513 5.486735 3.354024 2.566179 5.984434 6.739900 6.634167 3.470377 4.486111 0.000000 2.600089 2.679692 5.056824 3.320918 3.265877 2.166858 1.105902 4.618053 3.520936 2.679898 4.716707 4.127176 5.212258 4.992963 4.978649 2.128157 6.669603 6.500152 6.948971 2.128548 3.807073 2.480682 0.000000 3.901716 5.976397 2.200615 2.075491 3.827790 5.414242 4.602278 1.105668 5.139880 6.885200 6.393466 7.862750 2.163804 2.163199 7.681940 3.387113 2.760149 2.764507 3.321813 4.771766 2.421552 5.521205 5.380438 0.000000 4.594638 3.214592 4.432942 3.851275 3.040156 2.186650 2.877479 5.066111 1.109646 2.823754 2.175591 3.381424 5.191661 6.340851 2.820311 3.656925 6.660025 7.584577 7.683035 2.739239 3.603404 3.092361 3.813057 5.327801 0.000000 3.520089 4.288809 4.075940 2.951390 3.400033 2.200745 2.834437 3.810954 1.108345 3.520562 2.187466 3.989302 3.573310 5.159564 3.512685 2.836816 5.019265 6.240945 6.110443 3.352544 3.259507 2.518179 3.849260 4.212139 1.785206 0.000000 4.342172 3.435401 6.861840 5.271782 4.851643 2.186312 2.795128 6.564574 3.512308 1.108051 3.987908 2.190985 6.768960 7.170235 3.518437 4.071324 8.276542 8.604063 8.778984 3.517402 5.637759 2.487931 2.417494 7.313667 3.835773 4.360848 0.000000 5.001160 2.499582 6.174730 5.137934 4.057647 2.187232 2.848057 6.558184 2.842628 1.106311 3.414911 2.188423 6.862380 7.429080 2.854167 4.304021 8.410685 8.875562 9.120201 2.851723 5.079526 3.086480 3.002553 7.077639 2.662458 3.853149 1.775588 0.000000 5.743406 5.622355 6.211773 5.458040 5.381527 3.510968 4.793742 6.248810 2.186338 3.992877 1.106967 3.513037 5.732870 7.631448 2.193844 5.216509 6.991115 8.606070 8.253346 5.132685 5.553686 3.802170 5.637182 6.547520 2.494737 2.514846 5.036860 4.243780 0.000000 4.744985 5.718572 6.576943 5.185347 5.626943 2.825703 4.278133 5.906995 2.181682 3.399220 1.109637 2.828573 5.236480 7.084378 2.180996 4.575425 6.521036 8.068840 7.606943 5.116141 5.701777 2.608842 4.917443 6.484233 3.090143 2.501571 4.216931 4.091668 1.779764 0.000000 5.159351 5.356073 7.866432 6.215022 6.244379 2.828456 4.271487 7.242458 3.398120 2.184935 2.829347 1.109903 6.907993 8.093160 2.179422 5.123788 8.313365 9.312599 9.073514 5.186470 6.743146 2.608376 4.337246 7.997484 4.068932 4.229332 2.498931 3.099257 3.840043 2.656352 0.000000 6.294064 4.990784 8.306502 6.994729 6.391996 3.505916 4.773523 8.229783 3.983799 2.183837 3.511691 1.106886 8.128561 9.121496 2.192448 5.985664 9.612138 10.457945 10.398126 5.236179 7.209252 3.794681 4.781203 8.870520 4.203125 5.034964 2.525993 2.498613 4.358865 3.840079 1.779696 0.000000 2.403699 6.484134 4.698015 2.817605 5.090466 4.420180 4.221225 2.185375 4.442087 5.918023 5.249016 6.544247 1.104294 2.849195 6.558898 2.863191 2.183285 3.406432 2.835678 5.265659 4.110042 3.899983 4.798517 3.082478 5.228851 3.569135 6.218966 6.569477 5.651273 4.823544 6.264942 7.620525 0.000000 3.555529 6.351379 3.823813 2.749061 4.631375 4.553139 4.491538 2.184263 3.983291 6.080748 4.777529 6.625343 1.107596 3.524047 6.249590 3.372447 2.193869 3.991334 3.517902 5.139179 3.548739 4.369044 5.371304 2.486203 4.553984 2.896700 6.656957 6.532034 4.852665 4.587680 6.561922 7.719087 1.788452 0.000000 3.612861 6.098955 3.576368 2.744317 4.412609 5.964090 4.705923 2.183893 6.318191 7.271123 7.701197 8.499556 3.522752 1.107095 8.756552 3.451292 3.986792 2.192693 3.517173 5.009124 3.375339 5.959223 5.008312 2.482561 6.568595 5.640110 7.334576 7.508405 8.151523 7.716805 8.552279 9.411056 3.855132 4.348985 0.000000 2.447778 6.323375 4.571636 2.807672 4.961020 5.347582 4.353368 2.182842 5.871663 6.686025 7.067809 7.757490 2.848756 1.104453 8.129740 2.911540 3.410328 2.186174 2.843043 5.178461 4.012296 5.025805 4.540202 3.079676 6.407670 5.207069 6.663244 7.174751 7.635260 6.850302 7.594944 8.706055 2.680986 3.853742 1.787690 0.000000 6.714754 6.094137 8.154715 7.067727 6.748063 3.990172 5.533665 8.061569 3.515088 3.519885 2.190256 2.191554 7.610056 9.240096 1.107018 6.375001 8.956664 10.366658 10.037630 5.999032 7.264389 4.171906 5.986233 8.561432 3.829976 4.353377 4.358303 3.861903 2.537483 2.501879 2.498294 2.538089 7.238040 6.923507 9.715291 8.994667 0.000000 6.409893 4.671268 7.070076 6.321058 5.472410 3.404501 4.701365 7.508784 2.832711 2.839946 2.180296 2.181329 7.376768 8.717637 1.109552 5.767908 8.821088 9.961574 9.880099 4.756850 6.216205 4.046185 5.238442 7.884940 2.645573 3.836972 3.850604 2.686676 2.504676 3.093495 3.092743 2.502845 7.175481 6.691293 9.014950 8.593855 1.780485 0.000000 4.869955 8.663857 5.777338 4.706555 6.923584 6.695993 6.582331 3.491741 6.335701 8.208574 6.904959 8.653735 2.182815 3.997598 8.377199 5.217132 1.106743 3.514947 2.193136 7.418400 5.694170 6.215223 7.252414 3.772708 7.031395 5.298208 8.624082 8.814503 6.975023 6.423723 8.347767 9.756971 2.497693 2.532116 5.036262 4.238259 8.903285 8.975241 0.000000 5.134178 8.241710 4.587438 4.181250 6.205581 6.890803 6.492175 2.808913 6.430795 8.437842 7.269448 9.090792 2.187897 3.405417 8.749351 5.126454 1.109865 2.830045 2.181299 6.997899 4.842089 6.672999 7.254471 2.579512 6.879489 5.343699 8.907979 8.846827 7.258297 7.048093 8.989291 10.180727 3.097522 2.502421 4.213972 4.088760 9.411070 9.153566 1.779514 0.000000 5.158744 8.128740 4.473732 4.184670 6.113806 7.521630 6.586861 2.815316 7.489519 8.996251 8.669932 9.998849 3.411744 2.186790 9.978346 5.160874 2.831492 1.109824 2.181020 6.944498 4.773216 7.387065 7.095593 2.588133 7.815382 6.550272 9.228037 9.310541 8.884696 8.556410 9.959004 11.016844 4.089366 4.224792 2.497716 3.098802 10.815402 10.302293 3.840423 2.656469 0.000000 4.905284 8.479043 5.623436 4.704575 6.781041 7.723249 6.727290 3.494350 8.014155 9.122752 9.176464 10.158621 3.997545 2.182664 10.383638 5.265098 3.514975 1.106689 2.193301 7.327876 5.591227 7.416652 6.981760 3.777677 8.479429 7.179099 9.152214 9.558781 9.572779 8.932814 9.985540 11.141357 4.230851 5.038852 2.533794 2.499387 11.213886 10.820962 4.359926 3.840286 1.779325 0.000000 5.615406 9.571880 6.328890 5.438242 7.728472 8.144567 7.579791 3.965568 8.086678 9.654705 8.940843 10.379648 3.516941 3.517175 10.334473 6.057718 2.190197 2.190444 1.107016 8.325159 6.401156 7.696888 8.054092 4.140165 8.686342 7.089404 9.874954 10.206909 9.141052 8.531708 10.092699 11.450734 3.842567 4.358775 4.357702 3.850462 10.990682 10.879102 2.533894 2.501462 2.500054 2.535719 0.000000 4.157323 8.556111 6.120310 4.615087 7.010241 6.880127 6.364069 3.376457 7.065815 8.325158 7.900146 9.043774 2.829242 2.832410 9.184977 4.857685 2.180654 2.181151 1.109134 7.334423 5.839372 6.301833 6.703650 4.013405 7.788996 6.185585 8.432555 8.979509 8.280324 7.408126 8.669988 10.085955 2.658349 3.844500 3.848215 2.669578 9.842941 9.816569 2.505138 3.093459 3.093487 2.504873 1.781308 0.000000 5.091065 2.518914 2.478353 3.306709 1.025631 4.330330 3.400033 4.546834 4.176822 5.026817 5.614823 6.269155 5.611712 5.419880 6.176434 3.838378 6.875352 6.723959 7.493546 2.083450 2.060882 5.230437 4.120195 4.400332 3.498476 4.146376 5.532115 4.507687 5.868075 6.350613 6.964400 6.906865 6.017773 5.391309 5.047878 5.823451 7.244676 5.808075 7.693470 6.819133 6.663910 7.459926 8.446077 7.864504 0.000000 C16H24N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:15,19,11,12,17,18,9,10,13,14,6,8,7,20,16,21,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:14.3,15.3,16.3,19.1,20.1,21.1/rA:45O1O1O1NNCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s6;s6;s9;s10;s8;s8;s11s12;s1s4s7;s13;s14;s17s18;s2s5s7;s3s4s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5304012 0.1860803 0.1633603 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= 15225 NPrTT= 76758 LenC2= 13499 LenP2D= 42847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.26D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 250 250 250 250 250 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -957.494848529555 -956.952210148002 0.542638381552 -957.752178435969 -0.799968287966 -958.098416895597 -0.346238459629 -958.107660245026 -0.009243349429 -958.109449685406 -0.001789440379 -958.109630913556 -0.000181228151 -958.109656738048 -0.000025824492 -958.109662783848 -0.000006045800 -958.109909251426 -0.000246467579 -958.109909342211 -0.000000090784 -958.109909688205 -0.000000345995 -958.109909973179 -0.000000284974 -958.109910040669 -0.000000067490 -958.109910043940 -0.000000003271 -958.109910044477 -0.000000000537 -958.109910044580 -0.000000000103 -958.109910044559 0.000000000021 -958.109910045 18 9.533629150094e+02 -5.829743460585e+03 2.119636933185e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072886. IVT= 221860 IEndB= 221860 NGot= 939524096 MDV= 381138071 LenX= 381138071 LenY= 381071066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864177. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 2.55D+02 5.82D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.25D+02 2.70D+00. 135 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 2.86D-01 5.18D-02. 135 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 1.79D-04 1.25D-03. 76 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.37D-08 1.05D-05. 8 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.09D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 7.06D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 626 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.446 -4.320 174.160 10.291 7.047 160.583 347.266 -18.403 308.004 40.530 50.384 319.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4855.700S 2017-04-21T00:26:47.000+02:00 -18.77248 -18.76988 -18.76675 -14.07378 -14.06940 -10.06618 -10.03796 -10.03388 -9.94723 -9.94499 -9.92579 -9.90182 -9.89684 -9.89581 -9.89531 -9.89443 -9.89432 -9.89335 -9.89292 -9.89259 -9.89153 -1.00920 -0.98061 -0.97807 -0.89383 -0.86455 -0.77406 -0.75582 -0.72783 -0.68079 -0.67357 -0.67309 -0.66073 -0.62075 -0.60936 -0.57569 -0.55382 -0.55179 -0.54265 -0.52894 -0.50615 -0.49317 -0.49178 -0.45575 -0.44687 -0.42988 -0.41698 -0.41071 -0.40640 -0.40158 -0.39603 -0.39318 -0.39193 -0.38577 -0.37997 -0.37777 -0.37110 -0.35926 -0.35430 -0.34160 -0.33784 -0.33554 -0.32969 -0.31890 -0.31083 -0.30599 -0.30377 -0.30169 -0.28455 -0.28039 -0.27513 -0.27421 -0.26880 -0.26521 -0.26301 -0.25573 -0.24487 -0.24010 -0.21958 -0.09490 -0.05779 -0.00796 0.04807 0.06772 0.07332 0.08095 0.09438 0.09707 0.10019 0.10317 0.10569 0.10883 0.11230 0.11638 0.12011 0.12246 0.13141 0.13323 0.13964 0.14378 0.14900 0.15737 0.16505 0.16873 0.16974 0.17436 0.17788 0.18177 0.18605 0.18832 0.19071 0.19495 0.19646 0.19875 0.20086 0.20673 0.20715 0.20984 0.21307 0.22069 0.22227 0.22518 0.23169 0.23406 0.24665 0.25819 0.26436 0.27535 0.27789 0.28900 0.29160 0.29585 0.30046 0.30520 0.31216 0.31302 0.32554 0.32914 0.33156 0.34151 0.35311 0.35795 0.36060 0.36555 0.36912 0.39030 0.39550 0.39741 0.40183 0.41365 0.42465 0.43108 0.44023 0.44310 0.44667 0.45496 0.46166 0.46597 0.47184 0.47425 0.48354 0.48531 0.48900 0.49467 0.50187 0.51159 0.51244 0.52404 0.53383 0.54734 0.57513 0.61073 0.64206 0.64956 0.65645 0.67796 0.68314 0.70733 0.70843 0.72515 0.72950 0.74567 0.75995 0.77941 0.78518 0.79843 0.82102 0.83380 0.84177 0.85038 0.86176 0.86708 0.87056 0.90882 0.92266 0.93854 0.94556 0.95985 0.97123 0.97189 0.98044 0.98992 1.00587 1.01872 1.03201 1.05311 1.06022 1.07019 1.10588 1.10906 1.11217 1.12150 1.13078 1.14139 1.15768 1.16483 1.17496 1.18976 1.19838 1.20909 1.21402 1.23186 1.24616 1.24919 1.29633 1.29958 1.35946 1.40219 1.41361 1.43558 1.44133 1.45235 1.48671 1.59076 1.66448 1.71802 1.74273 22.33680 22.40183 22.48490 22.48778 22.52235 22.59012 22.59701 22.60840 22.61533 22.66178 22.66624 22.66929 22.67585 22.68105 22.68418 22.69998 31.46377 31.52176 41.51818 41.54178 41.56385 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 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.215187 -0.213128 -0.238206 -0.252774 -0.381180 -0.048739 -0.324222 0.031116 -0.430700 -0.445449 -0.412237 -0.408492 -0.430125 -0.428414 -0.386835 0.179567 -0.399929 -0.398563 -0.392956 0.117131 0.202732 0.248789 0.276665 0.241565 0.210070 0.207728 0.195271 0.245637 0.204430 0.196401 0.195034 0.205159 0.246095 0.197244 0.203441 0.246030 0.202183 0.194767 0.202962 0.197026 0.197394 0.203396 0.201014 0.199279 0.359011 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 O O O N N C C C C C C C C C C C C C C C C -0.215187 -0.213128 -0.238206 -0.252774 -0.022170 0.200049 -0.047557 0.272681 -0.012902 -0.004541 -0.011406 -0.008299 0.013214 0.021058 0.010114 0.179567 0.000059 0.002228 0.007336 0.117131 0.202732 0.00000 1.18150132e-01 -7.39847906e-01 2.06895692e-01 2.29446288e+02 -4.32025171e+00 1.74160065e+02 1.02906593e+01 7.04703379e+00 1.60582968e+02 -7.0427 0.0003 0.0004 0.0007 6.0730 13.8648 29.1412 34.9627 43.8572 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5892 34.9369 43.6772 61.0335 76.1259 92.7793 135.2834 158.2035 163.3433 177.1907 208.1810 214.9522 220.8144 226.4758 255.5583 323.6001 333.3076 358.7795 377.5116 405.9588 416.2710 431.9872 439.9692 444.9888 451.1673 473.0510 497.2964 514.5528 546.2755 603.9491 634.5099 680.6690 707.9254 738.7469 764.3510 776.3568 783.4826 790.5755 793.6781 819.8948 841.8654 850.7982 860.3262 891.9093 899.0470 901.9187 917.3202 923.7845 932.9988 956.8846 984.7059 1030.8849 1045.7869 1046.9182 1051.0999 1060.6810 1062.8395 1075.0126 1078.9784 1080.3875 1110.5752 1114.0094 1132.4524 1159.3282 1162.9956 1191.3094 1199.9781 1221.2912 1245.9582 1252.0402 1258.8920 1260.3576 1265.8888 1269.3849 1273.1136 1302.3768 1310.0320 1312.5897 1323.3384 1331.3046 1333.2878 1335.7022 1341.8629 1343.1656 1345.2405 1347.3093 1351.2509 1351.7598 1353.5382 1363.5361 1373.2646 1400.9337 1462.2077 1462.8390 1464.2134 1464.5884 1465.2940 1469.1947 1469.9701 1474.3795 1477.3245 1484.9843 1589.2996 1643.3501 1647.4573 2961.1751 2966.5186 2968.4943 2969.0868 2969.4203 2970.8066 2973.9334 2974.5881 2983.0245 2991.2102 2996.2234 3020.7779 3024.6048 3031.6518 3032.1393 3032.2035 3032.6986 3033.7291 3041.0069 3042.3523 3052.7625 3065.4271 3073.3234 3516.3579 4.2350 4.5104 3.4007 4.2937 4.0927 3.5528 5.1897 6.8122 5.4367 3.6386 3.3611 1.9089 2.9479 2.3866 4.1392 1.8442 1.7878 6.8568 6.1657 7.3457 3.4072 3.1935 2.7564 3.5737 2.6966 1.9969 6.1067 2.3192 2.8701 7.3985 4.6297 3.5359 5.5998 2.9959 2.7642 1.8539 1.8998 1.4338 2.2101 3.5726 2.4997 1.7377 1.7130 2.1861 1.4356 1.6646 2.2250 1.6699 2.4432 2.6032 2.4434 3.2126 2.4630 2.6734 1.8707 1.3737 1.1559 1.5122 1.4571 2.3149 2.6601 2.4456 1.8012 1.5392 2.3826 3.1208 1.6438 1.5967 1.2993 1.3655 1.2796 1.2659 1.3699 1.3374 1.3293 1.7156 1.3323 1.3981 1.7516 1.5914 1.3472 1.3605 1.4554 1.4874 1.4727 1.4917 1.4155 1.6324 2.3315 1.5207 1.7637 1.5945 1.0894 1.0891 1.0878 1.0903 1.0902 1.0833 1.0851 1.0858 1.0963 1.0923 10.1442 5.4373 10.4988 1.0607 1.0633 1.0631 1.0632 1.0637 1.0635 1.0623 1.0811 1.0626 1.0630 1.0629 1.0996 1.0855 1.0976 1.0965 1.0983 1.0847 1.0948 1.1034 1.1034 1.1016 1.1008 1.0993 1.0767 0.0020 0.0032 0.0038 0.0094 0.0140 0.0180 0.0560 0.1005 0.0855 0.0673 0.0858 0.0520 0.0847 0.0721 0.1593 0.1138 0.1170 0.5200 0.5177 0.7133 0.3479 0.3511 0.3144 0.4169 0.3234 0.2633 0.8898 0.3618 0.5046 1.5900 1.0982 0.9652 1.6535 0.9633 0.9515 0.6584 0.6871 0.5280 0.8203 1.4150 1.0438 0.7411 0.7470 1.0246 0.6837 0.7978 1.1031 0.8396 1.2531 1.4044 1.3959 2.0115 1.5871 1.7264 1.2177 0.9106 0.7693 1.0297 0.9995 1.5920 1.9330 1.7882 1.3610 1.2189 1.8987 2.6095 1.3946 1.4032 1.1884 1.2612 1.1948 1.1848 1.2933 1.2697 1.2694 1.7145 1.3471 1.4192 1.8072 1.6618 1.4111 1.4301 1.5440 1.5810 1.5702 1.5954 1.5228 1.7574 2.5167 1.6658 1.9597 1.8437 1.3724 1.3732 1.3741 1.3779 1.3792 1.3777 1.3814 1.3907 1.4097 1.4191 15.0967 8.6515 16.7887 5.4801 5.5132 5.5194 5.5221 5.5260 5.5301 5.5356 5.6360 5.5709 5.6035 5.6221 5.9117 5.8506 5.9436 5.9398 5.9498 5.8777 5.9367 6.0119 6.0171 6.0487 6.0945 6.1174 7.8437 0.3188 0.5516 0.0855 0.0145 0.0750 0.1059 4.9814 8.0772 0.4367 1.3809 0.4410 0.5265 3.0137 3.8693 6.4006 0.4755 0.3972 9.4606 6.6675 7.0340 4.1749 0.9684 2.2644 16.9930 0.7071 0.9062 17.2503 2.8355 29.3391 0.9955 11.5186 11.7309 0.0232 18.1878 1.1160 67.9521 22.8567 1.5925 4.3421 2.0393 6.5588 1.4465 2.5497 1.8217 10.3488 21.8017 0.2146 0.0785 3.3852 3.9852 19.0750 17.4181 3.9133 3.8676 3.1793 0.6772 1.3829 14.9657 8.0940 28.6104 0.0867 0.6425 9.3675 27.5165 6.9404 55.4274 0.2168 54.6892 26.2494 3.0474 0.5102 0.8125 16.4000 1.4575 1.8589 90.7457 1.3958 50.9418 211.9587 106.6533 0.3509 0.5696 0.1512 3.6372 3.5333 26.4697 10.6749 30.7191 115.6838 6.3103 6.2023 40.2535 5.2123 2.9780 5.2848 4.9314 10.5394 11.8711 17.6840 17.7480 2.0568 4.9159 334.9241 452.9537 88.1591 28.4599 27.0381 34.5379 32.6891 32.4142 32.3826 31.8826 13.7457 26.4752 49.9679 23.0226 54.2502 19.9901 28.0759 26.7541 95.9029 6.0978 48.7962 30.9707 43.0527 69.8402 1.4291 39.3307 64.2441 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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