Gaussian 09 GINC-KIMIK2111 CBGUSER 000110653 EM64L-G09RevD.01 9-Aug-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 320.2621999999998 2 1 AuxInfo=1/0/N:15,16,23,24,13,14,19,20,11,12,25,26,9,10,5,6,21,22,17,18,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,17.3,18.3,19.3,20.3,23.2,24.2,25.4,26.4/rA:58N4N4N2N2CCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s1;s2;s7;s8;s9s11;s10s12;s1;s2;s7;s8;s17;s18;s3s17;s4s18;s19;s20;s3s23;s4s24;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26797.inp" -scrdir="/scratch/" chk=000110653.chk nprocshared=8 mem=21GB #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 000110653 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 14 14 14 14 12 12 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 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R54 R55 R56 R57 R58 R59 R60 R61 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 5 7 9 15 6 8 10 16 21 25 22 26 6 27 28 29 30 11 17 31 12 18 32 13 33 34 14 35 36 13 37 38 14 39 40 41 42 43 44 45 46 47 48 49 50 19 21 20 22 23 51 24 52 53 54 25 55 26 56 57 58 1.5247 1.5726 1.5518 1.5238 1.5238 1.5726 1.5518 1.5247 1.352 1.3519 1.352 1.352 1.5162 1.094 1.089 1.0928 1.0933 1.531 1.5129 1.0999 1.531 1.5129 1.1003 1.5164 1.095 1.094 1.5165 1.0954 1.0894 1.5141 1.0946 1.095 1.5144 1.0946 1.0949 1.0939 1.0965 1.0938 1.0966 1.0933 1.0925 1.0946 1.0932 1.0935 1.0939 1.3896 1.3846 1.3894 1.3847 1.3905 1.0843 1.3905 1.0842 1.0854 1.0854 1.3855 1.0839 1.3856 1.084 1.0851 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 5 5 5 7 7 9 6 6 6 8 8 10 21 22 1 1 1 6 6 27 2 2 2 5 5 29 1 1 1 11 11 17 2 2 2 12 12 18 1 1 1 13 13 33 2 2 2 14 14 35 7 7 7 13 13 37 8 8 8 14 14 39 9 9 9 11 11 41 10 10 10 12 12 43 1 1 1 45 45 46 2 2 2 48 48 49 7 7 19 8 8 20 17 17 23 18 18 24 3 3 17 4 4 18 19 19 25 20 20 26 3 3 23 4 4 24 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 7 9 15 9 15 15 8 10 16 10 16 16 25 26 6 27 28 27 28 28 5 29 30 29 30 30 11 17 31 17 31 31 12 18 32 18 32 32 13 33 34 33 34 34 14 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 11 41 42 41 42 42 12 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 19 21 21 20 22 22 23 51 51 24 52 52 17 53 53 18 54 54 25 55 55 26 56 56 23 57 57 24 58 58 113.1982 109.0824 108.842 105.1647 110.4697 110.0136 110.4702 110.0211 108.8432 105.1663 113.1879 109.0823 116.3599 116.3688 110.4486 105.6231 105.9716 112.4272 113.4151 108.4692 110.4544 104.8948 106.814 112.2404 113.2506 108.7157 102.9916 117.6594 105.3541 117.1951 105.7838 106.7423 102.9945 117.6637 105.2523 117.1866 105.8731 106.7548 105.4164 108.8336 110.0927 109.2048 113.1522 109.9784 105.4125 108.318 112.3253 111.0312 109.5298 110.1441 102.4957 112.1183 112.9393 112.0726 109.1021 108.0744 102.48 112.126 112.9377 112.0775 109.0848 108.0939 103.4832 112.086 110.3179 112.4688 110.5668 107.9127 103.4907 112.0292 110.4484 112.416 110.5066 107.9453 108.7489 110.2465 108.3042 111.5266 110.107 107.8547 109.6703 109.07 108.2291 110.8992 108.2173 110.708 120.9484 121.0133 118.0383 120.9504 121.0054 118.0442 119.6681 122.2953 118.0303 119.6686 122.3228 118.0042 123.979 114.5764 121.4445 123.9693 114.5292 121.5014 117.9065 121.0276 121.0655 117.9102 121.0335 121.056 124.0481 115.1738 120.778 124.039 115.1802 120.7808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 7 7 7 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 7 7 7 15 15 15 5 5 5 7 7 7 9 9 9 8 8 8 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 8 8 8 16 16 16 6 6 6 8 8 8 10 10 10 25 25 21 21 26 26 22 22 1 1 1 27 27 27 28 28 28 1 1 1 17 17 17 31 31 31 1 1 11 11 31 31 2 2 2 18 18 18 32 32 32 2 2 12 12 32 32 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 7 7 21 21 7 7 19 19 8 8 22 22 8 8 20 20 17 17 51 51 18 18 52 52 19 19 55 55 20 20 56 56 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 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 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 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 21 21 25 25 22 22 26 26 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 6 27 28 6 27 28 6 27 28 11 17 31 11 17 31 11 17 31 13 33 34 13 33 34 13 33 34 45 46 47 45 46 47 45 46 47 5 29 30 5 29 30 5 29 30 12 18 32 12 18 32 12 18 32 14 35 36 14 35 36 14 35 36 48 49 50 48 49 50 48 49 50 17 53 23 57 18 54 24 58 2 29 30 2 29 30 2 29 30 13 37 38 13 37 38 13 37 38 19 21 19 21 19 21 14 39 40 14 39 40 14 39 40 20 22 20 22 20 22 11 41 42 11 41 42 11 41 42 12 43 44 12 43 44 12 43 44 9 41 42 9 41 42 9 41 42 10 43 44 10 43 44 10 43 44 23 51 23 51 3 53 3 53 24 52 24 52 4 54 4 54 25 55 25 55 26 56 26 56 3 57 3 57 4 58 4 58 179.7656 57.959 -57.014 63.0597 -58.7469 -173.7199 -56.9866 -178.7932 66.2339 -99.0527 31.5236 150.2865 19.9384 150.5147 -90.7224 138.6017 -90.8219 27.9409 129.1644 12.1264 -108.4813 7.4546 -109.5833 129.8089 -111.5144 131.4477 10.8399 -51.9103 70.6519 -171.5585 72.955 -164.4828 -46.6931 -171.3782 -48.816 68.9737 -175.8607 -54.7151 60.5771 -60.1873 60.9583 176.2505 59.2857 -179.5687 -64.2765 138.6498 -90.7795 27.9257 19.9764 150.5471 -90.7477 -99.01 31.5607 150.2659 -111.5516 129.5404 7.6625 7.4228 -111.4851 126.6369 129.1213 10.2133 -111.6647 -70.7152 50.9129 171.4277 166.0424 -72.3295 48.1853 49.3408 170.9689 -68.5163 -0.0057 -179.9549 0.0004 179.9164 0.0037 179.8711 -0.0083 179.9311 177.4659 60.7921 -62.7806 -64.835 178.4912 54.9185 58.6832 -57.9906 178.4367 -40.0407 -160.4082 77.2026 -170.897 68.7355 -53.6537 70.3 -50.0675 -172.4567 -93.7197 86.2343 29.9673 -150.0787 148.2562 -31.7897 -40.0602 -160.4279 77.1526 -170.9186 68.7137 -53.7058 70.2012 -50.1665 -172.5859 -93.7148 86.2291 29.9725 -150.0836 148.3802 -31.6759 -32.5429 -153.9709 85.7515 84.243 -37.185 -157.4626 -152.907 85.665 -34.6126 -32.5244 -153.8636 85.7657 84.5585 -36.7808 -157.1514 -153.5802 85.0805 -35.2902 45.5607 166.7308 -72.5607 165.9599 -72.87 47.8385 -74.3881 46.782 167.4905 45.5627 166.6411 -72.6869 165.964 -72.9576 47.7144 -74.3681 46.7103 167.3823 179.9502 0.883 -0.0051 -179.0724 -179.9472 -0.0014 0.0081 179.9539 179.9451 0.7318 -0.0004 -179.2137 -179.9449 0.1965 0.0005 -179.8581 0.0004 -179.7614 179.1072 -0.6546 -0.0038 -179.8085 179.2432 -0.5615 0.0021 -179.9094 179.7638 -0.1477 0.0085 -179.9277 179.8132 -0.123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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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-06 348 348 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 20934 LenP2D= 64109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.24D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00118 0.00251 0.00292 0.00393 0.00505 0.00569 0.00625 0.00634 0.00667 0.00767 0.01575 0.01587 0.01954 0.02138 0.02215 0.02224 0.02232 0.02244 0.02250 0.02252 0.02273 0.02278 0.02300 0.02305 0.02315 0.02331 0.02356 0.02402 0.02465 0.02554 0.03138 0.03755 0.03830 0.03962 0.04093 0.04184 0.04213 0.04487 0.04654 0.04781 0.04859 0.04942 0.05051 0.05158 0.05224 0.05276 0.05415 0.05477 0.05578 0.05683 0.05722 0.05771 0.05830 0.05881 0.06033 0.06146 0.06265 0.06417 0.06915 0.07081 0.07174 0.07228 0.07363 0.07509 0.07804 0.08071 0.08500 0.08685 0.09210 0.09268 0.09960 0.10352 0.11502 0.11893 0.12239 0.12346 0.13303 0.14013 0.15558 0.15781 0.15942 0.15979 0.15986 0.15998 0.16000 0.16002 0.16007 0.16024 0.16036 0.16077 0.16094 0.16283 0.16829 0.17982 0.18428 0.18449 0.20685 0.20878 0.21949 0.22018 0.22921 0.23236 0.23336 0.23556 0.23724 0.24458 0.25261 0.25432 0.26092 0.26978 0.27802 0.28065 0.28954 0.29480 0.29586 0.29759 0.30043 0.30376 0.30635 0.31084 0.31400 0.31977 0.33642 0.33741 0.33920 0.34056 0.34112 0.34189 0.34246 0.34261 0.34282 0.34291 0.34324 0.34339 0.34366 0.34381 0.34414 0.34429 0.34458 0.34484 0.34500 0.34555 0.34621 0.34753 0.35030 0.35151 0.35275 0.35360 0.35389 0.35413 0.35487 0.35518 0.35522 0.35527 0.36753 0.43585 0.43779 0.44975 0.45752 0.47204 0.47531 0.47853 0.48162 0.52867 0.53682 0.54007 0.54152 RFO step: Lambda=-1.74966486D-07. 1 2 0.00108864 0.00000068 0.00000058 0.00000046 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 R54 R55 R56 R57 R58 R59 R60 R61 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 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 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 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 2.89245 3.18749 2.93561 2.88184 2.89078 3.08612 2.92059 2.87466 2.57016 2.58383 2.56930 2.58338 2.92369 2.08154 2.08413 2.08458 2.08552 2.90386 2.84760 2.08687 2.91225 2.85092 2.09406 2.90068 2.08585 2.08234 2.92539 2.08171 2.08569 2.91485 2.08381 2.08653 2.95276 2.08257 2.08185 2.08187 2.08723 2.08221 2.08130 2.08126 2.07984 2.07903 2.07958 2.07852 2.07618 2.68752 2.69082 2.68818 2.69009 2.66584 2.07048 2.66443 2.07047 2.07846 2.07939 2.67895 2.06678 2.67852 2.06631 2.06899 2.06846 1.94158 1.96053 1.94272 1.81291 1.87063 1.92946 1.90340 1.97981 1.95019 1.75951 1.92994 1.93198 2.04942 2.04777 1.97293 1.85415 1.86387 1.93982 1.94439 1.88344 1.98000 1.84635 1.85494 1.94354 1.94389 1.88916 1.79530 1.98431 1.75463 2.08217 1.91341 1.90439 1.78445 1.98404 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-0.00060 -0.00087 -0.00065 -0.00086 -0.00077 -0.00055 -0.00076 -0.00072 -0.00050 -0.00071 0.00056 0.00056 0.00049 0.00063 0.00062 0.00056 0.00088 0.00087 0.00081 -0.00080 -0.00085 -0.00084 -0.00099 -0.00105 -0.00103 -0.00121 -0.00127 -0.00125 0.00085 0.00060 0.00057 0.00108 0.00083 0.00080 0.00081 0.00055 0.00052 -0.00028 -0.00033 -0.00045 -0.00031 -0.00035 -0.00048 -0.00026 -0.00030 -0.00043 0.00020 0.00064 0.00046 0.00023 0.00066 0.00049 0.00036 0.00080 0.00062 0.00074 0.00066 0.00080 0.00077 0.00070 0.00083 0.00053 0.00046 0.00059 0.00010 0.00001 0.00008 0.00021 -0.00002 0.00034 0.00010 0.00018 -0.00035 -0.00012 -0.00011 -0.00037 -0.00014 -0.00013 -0.00024 -0.00002 -0.00001 0.00062 0.00072 0.00078 0.00085 0.00095 0.00102 0.00006 0.00016 0.00023 -0.00084 -0.00073 -0.00102 -0.00091 -0.00022 -0.00011 0.00037 0.00048 0.00066 0.00032 0.00043 0.00061 0.00056 0.00067 0.00085 0.00032 0.00057 0.00035 0.00061 0.00025 0.00051 -0.00037 -0.00050 -0.00044 -0.00019 -0.00032 -0.00026 -0.00066 -0.00079 -0.00073 -0.00006 -0.00010 0.00000 -0.00027 -0.00031 -0.00020 -0.00035 -0.00039 -0.00029 -0.00016 -0.00002 -0.00012 -0.00020 -0.00006 -0.00015 -0.00041 -0.00027 -0.00037 -0.00020 -0.00030 -0.00024 -0.00021 -0.00031 -0.00024 -0.00034 -0.00044 -0.00038 0.00017 0.00021 0.00006 0.00010 -0.00027 -0.00018 -0.00016 -0.00008 0.00018 0.00033 -0.00008 0.00008 -0.00022 -0.00060 0.00001 -0.00036 0.00010 0.00015 0.00006 0.00011 0.00015 0.00020 0.00000 0.00005 -0.00018 -0.00031 -0.00022 -0.00036 -0.00016 -0.00025 -0.00022 -0.00030 2.89251 3.18917 2.93494 2.88177 2.89087 3.08595 2.92036 2.87467 2.57017 2.58385 2.56937 2.58338 2.92369 2.08154 2.08413 2.08458 2.08553 2.90368 2.84748 2.08685 2.91214 2.85102 2.09406 2.90080 2.08587 2.08238 2.92553 2.08175 2.08567 2.91486 2.08384 2.08652 2.95272 2.08266 2.08188 2.08186 2.08726 2.08219 2.08132 2.08124 2.07987 2.07904 2.07957 2.07851 2.07623 2.68755 2.69082 2.68818 2.69003 2.66585 2.07046 2.66445 2.07048 2.07847 2.07939 2.67895 2.06679 2.67853 2.06632 2.06899 2.06847 1.94152 1.96073 1.94273 1.81273 1.87042 1.92965 1.90332 1.97975 1.95022 1.75977 1.93000 1.93179 2.04937 2.04775 1.97272 1.85413 1.86392 1.94003 1.94435 1.88345 1.98010 1.84623 1.85498 1.94336 1.94404 1.88917 1.79507 1.98405 1.75416 2.08261 1.91360 1.90453 1.78450 1.98409 1.76525 2.08505 1.91040 1.90576 1.84154 1.87413 1.90796 1.92316 2.00077 1.91119 1.84526 1.91384 1.86351 1.98289 1.94709 1.90654 1.83562 1.91327 1.95602 1.96411 1.92547 1.87095 1.86552 1.89962 1.95226 1.95231 1.93931 1.85584 1.79417 1.93570 1.94907 1.96575 1.94878 1.87175 1.85610 1.94435 1.91233 1.93844 1.94968 1.86412 1.90825 1.93375 1.90129 1.92178 1.90750 1.89092 1.91517 1.91029 1.90295 1.93297 1.89483 1.90731 2.16098 2.07373 2.04793 2.16589 2.07106 2.04557 2.08031 2.11976 2.08239 2.07988 2.12197 2.08108 2.16706 2.00940 2.10619 2.17024 2.00993 2.10236 2.07535 2.11380 2.09394 2.07724 2.11226 2.09367 2.14557 2.02264 2.11482 2.14467 2.02393 2.11446 3.04786 0.91586 -1.09114 1.02407 -1.10792 -3.11493 -1.15067 3.00052 0.99352 -2.02502 0.25145 2.28353 0.08793 2.36440 -1.88670 2.13093 -1.87579 0.15629 2.48141 0.43017 -1.64176 0.38139 -1.66985 2.54140 -1.61984 2.61211 0.54018 -1.05405 1.06714 -3.13755 1.07244 -3.08957 -1.01107 3.03703 -1.12498 0.95352 -3.12410 -0.98889 1.01692 -1.17831 0.95690 2.96270 1.02013 -3.12785 -1.12205 2.80850 -1.20315 0.83690 0.72060 2.99214 -1.25100 -1.32363 0.94791 2.98796 -2.70477 1.43431 -0.62923 -0.67269 -2.81679 1.40286 1.37022 -0.77389 -2.83742 -1.18722 0.93730 3.02277 2.97232 -1.18634 0.89913 1.03728 -3.12139 -1.03592 -0.03024 3.07640 -0.00392 -3.12659 -0.03007 3.07278 -0.01024 -3.13538 3.07511 0.99472 -1.11587 -1.12494 3.07785 0.96725 0.97630 -1.10409 3.06849 -0.52389 -2.63950 1.56848 -2.73892 1.42865 -0.64655 1.33069 -0.78492 -2.86012 -1.66847 1.50951 0.45488 -2.65033 2.67269 -0.43251 -0.50262 -2.61410 1.62368 -2.71023 1.46148 -0.58393 1.35861 -0.75286 -2.79826 -1.55272 1.62922 0.55761 -2.54363 2.77412 -0.32712 -0.71711 -2.82210 1.37442 1.30079 -0.80421 -2.89086 -2.81726 1.36093 -0.72573 0.37893 -1.73552 2.48880 2.47846 0.36401 -1.69485 -1.64033 2.52841 0.46954 0.78404 2.86827 -1.30769 2.86606 -1.33291 0.77432 -1.32847 0.75575 2.86298 0.09728 2.21551 -1.98842 2.17491 -1.99005 0.08921 -2.03717 0.08106 2.16031 -3.11471 -0.01454 -0.00901 3.09116 -3.13885 0.03952 0.03677 -3.06804 -3.12574 -0.00846 -0.02395 3.09332 -3.13194 0.05033 0.04722 -3.05369 -0.02173 3.10476 -3.12279 0.00369 -0.01208 3.12165 -3.12994 0.00380 0.02958 -3.13190 -3.09709 0.02462 0.03094 -3.12793 -3.10289 0.02143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000013 0.005035 0.001089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.531992e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 5 7 9 15 6 8 10 16 21 25 22 26 6 27 28 29 30 11 17 31 12 18 32 13 33 34 14 35 36 13 37 38 14 39 40 41 42 43 44 45 46 47 48 49 50 19 21 20 22 23 51 24 52 53 54 25 55 26 56 57 58 1.5306 1.6867 1.5535 1.525 1.5297 1.6331 1.5455 1.5212 1.3601 1.3673 1.3596 1.3671 1.5471 1.1015 1.1029 1.1031 1.1036 1.5367 1.5069 1.1043 1.5411 1.5086 1.1081 1.535 1.1038 1.1019 1.548 1.1016 1.1037 1.5425 1.1027 1.1041 1.5625 1.102 1.1017 1.1017 1.1045 1.1019 1.1014 1.1014 1.1006 1.1002 1.1005 1.0999 1.0987 1.4222 1.4239 1.4225 1.4235 1.4107 1.0957 1.41 1.0956 1.0999 1.1004 1.4176 1.0937 1.4174 1.0934 1.0949 1.0946 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 5 5 5 7 7 9 6 6 6 8 8 10 21 22 1 1 1 6 6 27 2 2 2 5 5 29 1 1 1 11 11 17 2 2 2 12 12 18 1 1 1 13 13 33 2 2 2 14 14 35 7 7 7 13 13 37 8 8 8 14 14 39 9 9 9 11 11 41 10 10 10 12 12 43 1 1 1 45 45 46 2 2 2 48 48 49 7 7 19 8 8 20 17 17 23 18 18 24 3 3 17 4 4 18 19 19 25 20 20 26 3 3 23 4 4 24 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 7 9 15 9 15 15 8 10 16 10 16 16 25 26 6 27 28 27 28 28 5 29 30 29 30 30 11 17 31 17 31 31 12 18 32 18 32 32 13 33 34 33 34 34 14 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 11 41 42 41 42 42 12 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 19 21 21 20 22 22 23 51 51 24 52 52 17 53 53 18 54 54 25 55 55 26 56 56 23 57 57 24 58 58 111.2442 112.33 111.3096 103.872 107.1793 110.5498 109.0568 113.4346 111.7379 100.8126 110.5773 110.6942 117.4232 117.3285 113.0404 106.235 106.7916 111.1435 111.4052 107.9133 113.4457 105.7883 106.2802 111.3569 111.3765 108.2406 102.8629 113.6924 100.5327 119.2997 109.6301 109.1133 102.2417 113.6769 101.1345 119.47 109.4516 109.2024 105.504 107.3723 109.3023 110.1955 114.6506 109.5109 105.7308 109.6528 106.759 113.6303 111.5503 109.2354 105.1601 109.6269 112.0654 112.5442 110.323 107.2016 106.8833 108.8389 111.8578 111.8665 111.1018 106.3403 102.7946 110.9039 111.6758 112.626 111.6612 107.2469 106.3447 111.4111 109.5688 111.0596 111.7059 106.807 109.3365 110.7942 108.9331 110.1122 109.2904 108.3435 109.7324 109.4521 109.039 110.7534 108.5642 109.2702 123.8106 118.8212 117.3373 124.097 118.6649 117.2005 119.1948 121.4564 119.3067 119.17 121.5773 119.2381 124.1614 115.1314 120.6768 124.3461 115.1613 120.4546 118.9076 121.1111 119.9757 119.0166 121.025 119.9569 122.9306 115.8888 121.1716 122.8802 115.963 121.1501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 7 7 7 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 7 7 7 15 15 15 5 5 5 7 7 7 9 9 9 8 8 8 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 8 8 8 16 16 16 6 6 6 8 8 8 10 10 10 25 25 21 21 26 26 22 22 1 1 1 27 27 27 28 28 28 1 1 1 17 17 17 31 31 31 1 1 11 11 31 31 2 2 2 18 18 18 32 32 32 2 2 12 12 32 32 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 7 7 21 21 7 7 19 19 8 8 22 22 8 8 20 20 17 17 51 51 18 18 52 52 19 19 55 55 20 20 56 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 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 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 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 21 21 25 25 22 22 26 26 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 6 27 28 6 27 28 6 27 28 11 17 31 11 17 31 11 17 31 13 33 34 13 33 34 13 33 34 45 46 47 45 46 47 45 46 47 5 29 30 5 29 30 5 29 30 12 18 32 12 18 32 12 18 32 14 35 36 14 35 36 14 35 36 48 49 50 48 49 50 48 49 50 17 53 23 57 18 54 24 58 2 29 30 2 29 30 2 29 30 13 37 38 13 37 38 13 37 38 19 21 19 21 19 21 14 39 40 14 39 40 14 39 40 20 22 20 22 20 22 11 41 42 11 41 42 11 41 42 12 43 44 12 43 44 12 43 44 9 41 42 9 41 42 9 41 42 10 43 44 10 43 44 10 43 44 23 51 23 51 3 53 3 53 24 52 24 52 4 54 4 54 25 55 25 55 26 56 26 56 3 57 3 57 4 58 4 174.6387 52.4913 -62.5004 58.6771 -63.4703 -178.462 -65.9023 171.9503 56.9586 -115.9753 14.4442 130.8862 5.0821 135.5016 -108.0564 122.1342 -107.4464 8.9956 142.1421 24.615 -94.0942 21.8159 -95.7112 145.5796 -92.8602 149.6126 30.9035 -60.3468 61.1914 -179.7203 61.5028 -176.959 -57.8706 174.0782 -64.3837 54.7047 -179.0466 -56.6934 58.2324 -67.5744 54.7787 169.7046 58.4026 -179.2443 -64.3185 160.931 -68.9166 47.9765 41.3047 171.4571 -71.6498 -75.8237 54.3287 171.2218 -154.9835 82.1434 -36.0785 -38.5554 -161.4284 80.3496 78.4869 -44.3861 -162.6081 -68.065 53.6654 173.1463 170.2571 -68.0125 51.4684 59.4012 -178.8684 -59.3874 -1.7385 176.2642 -0.2289 -179.1525 -1.7215 176.0383 -0.5923 -179.6546 176.211 57.0005 -63.9284 -64.4336 176.3559 55.427 55.9517 -63.2588 175.8123 -30.0519 -151.2732 89.8226 -156.9773 81.8014 -37.1027 76.2392 -44.9821 -163.8862 -95.548 86.5303 26.1214 -151.8003 153.1469 -24.7748 -28.8197 -149.804 92.9924 -155.3035 83.7122 -33.4915 77.8106 -43.1737 -160.3774 -88.9828 93.3146 31.9288 -145.7738 158.9309 -18.7717 -41.066 -161.6661 78.7739 74.5406 -46.0595 -165.6195 -161.3794 78.0205 -41.5395 21.7144 -99.4322 142.5977 142.0205 20.8739 -97.0961 -93.9641 144.8894 26.9193 44.9314 164.3408 -74.9186 164.2242 -76.3664 44.3742 -76.0925 43.3169 164.0575 5.5854 126.9569 -113.9146 124.625 -114.0034 5.1251 -116.7019 4.6697 123.7982 -178.4696 -0.8454 -0.5194 177.1048 -179.8277 2.2748 2.1162 -175.7813 -179.1016 -0.5036 -1.368 177.23 -179.4341 2.9181 2.7048 -174.943 -1.2506 177.8812 -178.9265 0.2053 -0.7007 178.8462 -179.3319 0.215 1.7047 -179.427 -177.4371 1.4312 1.7819 -179.2032 -177.77 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2621999999998 AuxInfo=1/0/N:15,16,23,24,13,14,19,20,11,12,25,26,9,10,5,6,21,22,17,18,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,17.3,18.3,19.3,20.3,23.2,24.2,25.4,26.4/rA:58N4N4N2N2CCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s1;s2;s7;s8;s9s11;s10s12;s1;s2;s7;s8;s17;s18;s3s17;s4s18;s19;s20;s3s23;s4s24;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3543533 0.1081582 0.0946236 -10.23029 -10.20556 -10.20525 -10.20085 -10.19996 -10.19982 -10.19821 -10.14722 -10.14678 -10.14391 -10.14180 -10.13921 -10.13842 -10.13739 -10.13702 -10.13564 -10.13558 -10.12890 -10.12768 -10.11930 -10.11103 -1.19934 -1.18774 -1.08666 -1.08078 -1.02680 -1.00480 -0.98001 -0.97590 -0.97358 -0.93742 -0.93700 -0.92811 -0.90466 -0.90107 -0.89899 -0.86401 -0.81720 -0.81347 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1.05197 1.06821 1.08720 1.11570 1.12973 1.13755 1.14987 1.17784 1.19524 1.20539 1.21278 1.21830 1.26928 1.30870 1.31392 1.37723 1.41083 22.13006 22.15228 22.22571 22.26930 22.29398 22.29704 22.30307 22.31073 22.32511 22.36241 22.37358 22.37626 22.38831 22.39296 22.41999 22.42547 22.44573 22.44979 22.47495 22.48090 22.53857 22.54666 31.22789 31.23852 31.31763 31.32393 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -0.1784 0.1869 -0.0523 0.2636 -78.2570 -111.0132 -122.6065 -32.8911 -3.6240 7.2986 25.7019 -7.0543 -18.6476 -32.8911 -3.6240 7.2986 160.8357 -2.1228 0.8284 -44.3804 -20.2936 -135.6056 -10.1663 -2.4571 -5.3732 -50.8750 -9497.2193 -2481.8274 -1055.8419 -197.7145 -303.2363 -235.3468 -4.7853 18.1726 41.5672 -2123.8539 -1732.2171 -595.4078 130.2751 83.0459 -2.0408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2621999999998 AuxInfo=1/0/N:15,16,23,24,13,14,19,20,11,12,25,26,9,10,5,6,21,22,17,18,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,17.3,18.3,19.3,20.3,23.2,24.2,25.4,26.4/rA:58N4N4N2N2CCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s1;s2;s7;s8;s9s11;s10s12;s1;s2;s7;s8;s17;s18;s3s17;s4s18;s19;s20;s3s23;s4s24;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3039005 0.1184668 0.0996136 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= 304 304 305 306 307 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 21025 LenP2D= 64188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.05D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 311 311 311 311 311 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1074.06296970022 -1074.13715384865 -0.074184148426 -1074.42344492908 -0.286291080431 -1074.44655263344 -0.023107704357 -1074.45705354749 -0.010500914057 -1074.45991956698 -0.002866019485 -1074.45999167704 -0.000072110062 -1074.46000863126 -0.000016954220 -1074.46017832338 -0.000169692116 -1074.46017893128 -0.000000607906 -1074.46017886868 0.000000062607 -1074.46017922183 -0.000000353151 -1074.46017923564 -0.000000013815 -1074.46017923623 -0.000000000593 -1074.46017923637 -0.000000000141 -1074.46017923646 -0.000000000082 -1074.46017924 16 1.070550194433e+03 -7.277401493024e+03 2.717336648901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1403539605. IVT= 338130 IEndB= 338130 NGot= 2818572288 MDV= 1432196584 LenX= 1432196584 LenY= 1432091167 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= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.01772722e-02 7.35142213e-02 -2.05800864e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 7 7 7 7 6 6 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 1 1 1 1 1 0.015178687 -0.001144938 0.011814135 -0.016551558 0.003208071 -0.012014257 -0.002436919 -0.002558824 0.008303198 -0.003213150 0.007656826 0.004841195 -0.014333810 0.013865827 -0.001777867 0.010346938 -0.011626936 0.000867330 -0.023651444 0.002433388 -0.009130878 0.022212914 -0.000906310 0.011787313 0.001522823 0.008689897 -0.001464642 0.001436968 -0.011761091 0.003451199 -0.001117747 -0.000990197 -0.003497440 0.003081787 -0.001465505 -0.001294178 -0.002367157 0.012599253 0.003935693 -0.000300422 -0.007557651 0.007397076 -0.005937925 0.004206408 -0.000259427 0.006373454 -0.003136567 0.002485980 0.024625752 0.021788907 0.001754071 -0.026138563 -0.019679722 0.000275886 0.007909438 -0.000097243 -0.020708797 0.006293924 -0.015356811 -0.014606735 -0.009299954 -0.010721030 0.019830118 0.000153362 0.021936803 0.006897489 0.004745358 0.003359582 -0.014743142 0.003937270 -0.013027704 -0.007410959 -0.013840690 -0.021981269 0.004573524 0.014176735 0.021793142 -0.003342754 0.000283131 -0.000126869 -0.004571839 -0.002367532 -0.006783120 0.000221225 -0.001069472 -0.000076343 0.005364040 0.002500684 0.005508433 -0.000871959 0.002686238 0.000571808 0.007356339 -0.005982239 0.003846273 0.003749667 0.003946771 -0.002639899 -0.001801762 0.003378143 -0.000528829 0.003258390 -0.001488013 0.000072102 -0.003930179 -0.006654998 0.004189829 -0.002511437 -0.004712426 -0.001636564 -0.000799665 -0.000341905 -0.003807860 -0.007211355 0.004881512 0.001912606 0.001233620 0.004935471 -0.001385959 -0.005533324 0.002795547 0.004130226 -0.001363440 -0.002826754 0.004594979 0.002769395 -0.002396677 -0.004710383 0.000241082 -0.000763528 -0.000781044 0.006172797 -0.002349212 -0.004084047 0.003271062 0.003036784 -0.000774141 0.002562016 -0.002612323 0.001259326 0.002424364 -0.003611140 -0.000992983 -0.001398298 0.003516633 0.002764451 -0.002899823 0.003488793 -0.000295571 -0.002845544 0.002208332 0.006713861 -0.004418772 -0.001332049 -0.007756375 0.000226360 -0.001730440 0.004026342 0.009013122 -0.005195466 0.003440361 0.008756209 -0.001437077 -0.002479852 -0.005789426 0.004602719 -0.001519703 -0.003776627 -0.003565713 -0.006008922 -0.002013542 0.005370134 0.003831560 -0.002845830 0.026138563 0.007973464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1074.48924182511 -1074.48926219605 -0.000020370939 -1074.48926181889 0.000000377159 -1074.48926235522 -0.000000536327 -1074.48926238536 -0.000000030149 -1074.48926239024 -0.000000004874 -1074.48926239043 -0.000000000191 -1074.48926239044 -0.000000000012 -1074.48926239 8 1.068970132442e+03 -7.245132767894e+03 2.702577165698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1403539605. IVT= 338130 IEndB= 338130 NGot= 2818572288 MDV= 1432196584 LenX= 1432196584 LenY= 1432091167 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= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1.068970132442D+03 PT25250.100S Wed Aug 9 21:40:47 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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-0.000002435 0.000010245 -0.000006813 -0.000006532 -0.000001019 0.000001462 0.000003809 -0.000004279 0.000000980 -0.000008997 0.000009547 0.000000007 0.000011339 320.2621999999998 AuxInfo=1/0/N:15,16,23,24,13,14,19,20,11,12,25,26,9,10,5,6,21,22,17,18,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,17.3,18.3,19.3,20.3,23.2,24.2,25.4,26.4/rA:58N4N4N2N2CCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s1;s2;s7;s8;s9s11;s10s12;s1;s2;s7;s8;s17;s18;s3s17;s4s18;s19;s20;s3s23;s4s24;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000110653 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C22H32N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.2621999999998 2 1 AuxInfo=1/0/N:15,16,23,24,13,14,19,20,11,12,25,26,9,10,5,6,21,22,17,18,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,17.3,18.3,19.3,20.3,23.2,24.2,25.4,26.4/rA:58N4N4N2N2CCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s1;s2;s7;s8;s9s11;s10s12;s1;s2;s7;s8;s17;s18;s3s17;s4s18;s19;s20;s3s23;s4s24;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5418.inp" -scrdir="/scratch/" chk=000110653-Freq.chk nprocshared=8 mem=21GB #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 000110653 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 14 14 14 14 12 12 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 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000473 0.000070 0.071173 0.022682 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.919972e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2399.0962067515 324 752 324 95 95 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 58 58 58 1.00e+00 60 F C22H32N4(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2621999999998 AuxInfo=1/0/N:15,16,23,24,13,14,19,20,11,12,25,26,9,10,5,6,21,22,17,18,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,17.3,18.3,19.3,20.3,23.2,24.2,25.4,26.4/rA:58N4N4N2N2CCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s1;s2;s7;s8;s9s11;s10s12;s1;s2;s7;s8;s17;s18;s3s17;s4s18;s19;s20;s3s23;s4s24;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3039005 0.1184668 0.0996136 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= 24310 NPrTT= 121920 LenC2= 21025 LenP2D= 64188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.05D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 306 307 309 309 309 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1074.12402414338 -1074.17409465660 -0.050070513213 -1074.44777417579 -0.273679519194 -1074.47518143677 -0.027407260975 -1074.48537793502 -0.010196498249 -1074.48866482533 -0.003286890314 -1074.48876341573 -0.000098590399 -1074.48878168790 -0.000018272176 -1074.48918543034 -0.000403742431 -1074.48918613341 -0.000000703079 -1074.48918610466 0.000000028757 -1074.48918659914 -0.000000494482 -1074.48918662263 -0.000000023485 -1074.48918662360 -0.000000000977 -1074.48918662378 -0.000000000179 -1074.48918662374 0.000000000040 -1074.48918662 16 1.068970461487e+03 -7.245133034954e+03 2.702577180092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1403540149. IVT= 338674 IEndB= 338674 NGot= 2818572288 MDV= 1432196040 LenX= 1432196040 LenY= 1432090623 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= 52650 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 2818571380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1403218338. 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= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 3.74D+02 6.83D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.04D+02 1.92D+00. 174 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 3.52D-01 4.73D-02. 174 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 7.89D-05 9.22D-04. 86 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 1.07D-08 1.09D-05. 3 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 5.52D-13 5.00D-08. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 4.57D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 788 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.128 -35.602 268.721 -14.724 -4.519 219.210 367.862 -81.122 496.426 -47.999 -19.023 449.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7463.900S Wed Aug 9 21:56:32 2017 -14.37321 -14.37031 -14.20880 -14.20503 -10.22524 -10.22321 -10.20795 -10.20632 -10.19882 -10.19731 -10.19286 -10.19211 -10.15496 -10.15276 -10.15258 -10.14973 -10.14533 -10.14388 -10.14038 -10.14035 -10.13941 -10.13917 -10.13894 -10.13853 -10.12755 -10.12146 -1.17772 -1.16470 -1.07868 -1.07475 -1.00758 -0.98911 -0.97178 -0.96695 -0.95441 -0.93011 -0.92763 -0.92030 -0.89672 -0.89350 -0.88493 -0.85093 -0.81193 -0.80836 -0.79605 -0.78831 -0.77966 -0.77581 -0.77205 -0.75978 -0.73479 -0.72348 -0.72057 -0.71357 -0.69588 -0.69012 -0.68352 -0.67856 -0.67247 -0.66375 -0.66036 -0.65313 -0.64231 -0.64047 -0.63295 -0.62333 -0.62110 -0.61707 -0.60965 -0.60488 -0.60328 -0.60064 -0.59761 -0.59122 -0.58438 -0.58082 -0.57880 -0.57066 -0.56851 -0.56628 -0.56371 -0.55761 -0.55637 -0.55556 -0.55464 -0.53805 -0.53251 -0.53176 -0.52359 -0.47603 -0.47097 -0.45706 -0.45252 -0.40498 -0.40232 -0.29457 -0.28564 -0.27559 -0.26940 -0.24039 -0.21224 -0.20306 -0.20036 -0.19466 -0.18635 -0.18385 -0.18151 -0.17634 -0.16991 -0.16296 -0.15681 -0.15412 -0.14254 -0.13452 -0.13289 -0.12590 -0.12289 -0.12103 -0.11732 -0.11599 -0.11039 -0.10272 -0.10179 -0.09971 -0.09054 -0.08311 -0.07982 -0.07531 -0.07396 -0.06729 -0.06319 -0.06183 -0.05890 -0.05388 -0.04913 -0.04858 -0.04511 -0.03610 -0.03498 -0.03008 -0.02987 -0.02429 -0.02315 -0.01555 -0.01185 -0.00308 -0.00189 0.00343 0.00843 0.01489 0.01708 0.02041 0.02819 0.03303 0.03547 0.03793 0.04064 0.04823 0.05314 0.05873 0.06056 0.06375 0.06833 0.07197 0.07368 0.07664 0.08127 0.08407 0.08829 0.09190 0.09780 0.10125 0.10715 0.11094 0.11614 0.11987 0.12529 0.13543 0.13959 0.14004 0.14468 0.14965 0.15250 0.15594 0.15947 0.16075 0.16393 0.17459 0.17702 0.18171 0.18686 0.19101 0.19324 0.19382 0.20295 0.20662 0.21173 0.21633 0.22171 0.23040 0.23631 0.23984 0.24804 0.25605 0.26110 0.26406 0.26704 0.27006 0.28849 0.29856 0.31218 0.33351 0.34238 0.34430 0.34805 0.35619 0.36324 0.36957 0.37576 0.38680 0.40395 0.42253 0.42430 0.43207 0.43442 0.44041 0.44742 0.44838 0.46193 0.48036 0.48997 0.50679 0.53499 0.56380 0.57179 0.59515 0.60573 0.61456 0.62745 0.63462 0.65163 0.65762 0.66257 0.66851 0.68001 0.69041 0.70462 0.71843 0.72574 0.72948 0.73340 0.75170 0.75434 0.75889 0.76515 0.77582 0.78212 0.79015 0.79321 0.79827 0.81668 0.82399 0.83448 0.84264 0.86438 0.87108 0.88132 0.88699 0.89544 0.91090 0.91777 0.92920 0.95044 0.95354 0.96015 0.97287 0.97752 0.99932 1.00458 1.03000 1.03839 1.03996 1.05857 1.08746 1.09636 1.11539 1.13048 1.14005 1.15869 1.17069 1.19065 1.19870 1.21478 1.28724 1.30408 1.31444 1.36461 1.41687 22.12508 22.15264 22.22167 22.26038 22.28883 22.29872 22.30669 22.32507 22.32801 22.36006 22.36766 22.37206 22.37804 22.38892 22.40490 22.41045 22.43648 22.44772 22.45796 22.46399 22.51054 22.51223 31.21926 31.23713 31.31244 31.31502 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 N N N N C C 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 H H H H H -0.137104 -0.118656 0.040861 0.032228 -0.411956 -0.372300 -0.172483 -0.148299 -0.356291 -0.409111 -0.459203 -0.531142 -0.463084 -0.450735 -0.614061 -0.602736 0.454037 0.417266 -0.326319 -0.286045 -0.498230 -0.495934 -0.183453 -0.181305 -0.315205 -0.313614 0.298956 0.302789 0.265465 0.309472 0.291355 0.280256 0.260552 0.281907 0.289118 0.277109 0.307970 0.232251 0.295177 0.271350 0.299857 0.256271 0.280048 0.287633 0.281491 0.256200 0.291233 0.267447 0.283532 0.289740 0.256540 0.248103 0.263887 0.254658 0.271764 0.271714 0.289326 0.289706 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N N N C C C C C C C C C C C C C C C C C C C C C C -0.137104 -0.118656 0.040861 0.032228 0.189789 0.202637 0.118872 0.131958 0.186168 0.157116 0.081017 0.035384 0.093044 0.116946 0.214863 0.237983 0.454037 0.417266 -0.069780 -0.037942 -0.234343 -0.241276 0.088311 0.090410 -0.025879 -0.023908 2.00000 -2.10311394e-02 -7.96972220e-02 2.26264121e-02 2.49127777e+02 -3.56015171e+01 2.68721457e+02 -1.47236637e+01 -4.51858896e+00 2.19209590e+02 -10.0088 -0.0008 -0.0007 -0.0002 2.8842 6.5366 13.2780 22.6128 36.6129 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3348 22.1278 36.5435 41.6508 45.3016 54.8707 70.0656 91.9561 105.1889 121.5888 140.8904 157.8001 190.7385 197.2993 223.2218 234.3370 244.1476 253.2017 267.6877 278.7185 295.0855 308.7493 329.4310 354.1608 370.2614 381.6051 390.6391 397.1645 399.4621 418.7856 435.1124 500.3806 512.4765 532.6679 564.5934 594.9154 598.2029 603.0958 612.5944 637.6980 648.0887 664.7445 702.3123 720.0485 723.3466 727.7943 749.8038 795.1666 821.3887 823.5305 827.0132 828.9833 841.9609 883.4509 901.5530 903.4241 917.8898 921.1228 926.8238 931.6593 938.7021 946.8865 960.9450 963.2418 984.5195 987.2640 994.4198 1001.0928 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