Gaussian 09 GINC-KIMIK2019 CBGUSER 000041961 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:22,21,20,19,18,17,16,13,9,5,3,4,8,10,11,12,6,14,15,7,1,2/CRV:3.2,4.2/rA:58OOCCCCCCCCCCCCCCCCC2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s2s6;s4;s5;s6;s8;s10;s9;s1s11;s2s12;s13;s16;s17;s18;s19;s20;s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19414.inp" -scrdir="/scratch/" chk=000041961.chk nprocshared=4 mem=7GB #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 000041961 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 16 16 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 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 21 21 21 22 22 22 7 14 7 15 4 5 23 24 8 25 26 9 27 28 7 10 29 30 31 11 32 33 13 34 35 12 36 37 14 38 39 15 40 41 16 42 43 44 45 46 47 17 48 49 18 50 51 19 52 53 20 21 22 54 55 56 57 58 1.4246 1.421 1.4296 1.4273 1.5316 1.5322 1.0973 1.0974 1.53 1.097 1.097 1.5315 1.0974 1.0973 1.5282 1.5262 1.0957 1.097 1.0971 1.5279 1.0967 1.0966 1.53 1.0968 1.0971 1.5236 1.0968 1.0956 1.5222 1.0972 1.0972 1.522 1.0969 1.095 1.5304 1.0968 1.0965 1.0962 1.0964 1.0947 1.0961 1.5296 1.0969 1.0968 1.5285 1.0977 1.0976 1.469 1.0962 1.0963 1.201 1.4679 1.5193 1.0955 1.0957 1.0956 1.0946 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 4 4 4 5 5 23 3 3 3 8 8 25 3 3 3 9 9 27 7 7 7 10 10 29 1 1 1 2 2 6 4 4 4 11 11 32 5 5 5 13 13 34 6 6 6 12 12 36 8 8 8 14 14 38 10 10 10 15 15 40 9 9 9 16 16 42 1 1 1 11 11 44 2 2 2 12 12 46 13 13 13 17 17 48 16 16 16 18 18 50 17 17 17 19 19 52 20 20 20 22 22 54 21 21 21 56 56 57 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 14 15 5 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 2 6 31 6 31 31 11 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 11 44 45 44 45 45 12 46 47 46 47 47 17 48 49 48 49 49 18 50 51 50 51 51 19 52 53 52 53 53 22 54 55 54 55 55 56 57 58 57 58 58 111.5458 113.4222 115.7529 108.8543 108.5447 108.5618 108.4062 106.3197 113.4082 108.8177 108.9676 109.4055 109.2693 106.7567 115.7535 108.3689 108.6018 108.8751 108.5274 106.3131 111.366 110.5752 109.0598 109.4012 108.2864 108.0634 112.5207 109.616 109.1774 110.8534 107.2105 107.2875 111.2164 109.3882 109.5848 109.6426 109.7405 107.1794 113.4185 109.1349 108.6258 109.4185 109.2774 106.7475 110.3214 109.6999 110.0479 109.5547 110.1013 107.0564 111.6569 110.3035 110.2298 109.1843 109.4269 105.8678 110.6524 108.6402 110.3655 109.127 110.3753 107.6024 111.1958 109.4142 109.5926 109.4886 109.8766 107.1846 108.8803 109.7988 109.6083 109.9557 109.7358 108.8511 111.1699 107.5825 109.597 109.7731 111.2807 107.292 111.3471 109.5146 109.6099 109.4553 109.6536 107.1661 111.3487 109.5234 109.6531 109.6898 109.831 106.6818 111.0962 109.8116 109.8419 109.5786 109.3646 107.0593 111.2674 109.7977 109.7879 109.384 109.3787 107.1317 111.1739 110.3367 111.1727 108.1066 107.8134 108.1141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A111 A112 A113 A114 18 19 18 19 19 20 19 20 20 21 20 21 50 56 50 56 -1 -1 -2 -2 180.0265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0336 179.9751 180.0839 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 14 14 14 7 7 7 15 15 15 7 7 7 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 7 7 7 29 29 29 30 30 30 4 4 4 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 9 9 9 42 42 42 43 43 43 13 13 13 48 48 48 49 49 49 16 16 16 50 50 50 51 51 51 17 17 17 52 52 52 53 53 53 20 20 20 54 54 54 55 55 55 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 7 7 7 14 14 14 7 7 7 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 2 6 31 11 44 45 1 6 31 12 46 47 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 11 32 33 11 32 33 11 32 33 13 34 35 13 34 35 13 34 35 1 2 31 1 2 31 1 2 31 12 36 37 12 36 37 12 36 37 14 38 39 14 38 39 14 38 39 16 42 43 16 42 43 16 42 43 15 40 41 15 40 41 15 40 41 1 44 45 1 44 45 1 44 45 2 46 47 2 46 47 2 46 47 17 48 49 17 48 49 17 48 49 18 50 51 18 50 51 18 50 51 19 52 53 19 52 53 19 52 53 22 54 55 22 54 55 22 54 55 56 57 58 56 57 58 56 57 58 76.1593 -160.0 -42.7442 -179.1703 -58.7406 60.7841 64.5056 -58.6458 -175.447 59.8338 -179.9492 -63.6027 179.1165 -58.8769 57.1759 -58.3219 63.6847 179.7375 57.0028 179.0094 -64.9378 -177.0862 60.3217 -54.7683 60.1976 -62.3945 -177.4845 -54.8988 -177.491 67.4191 179.0312 57.7735 -59.4563 57.3526 -63.9052 178.8651 -59.1965 179.5458 62.3161 -177.9572 59.7818 -56.2457 -55.6333 -177.8942 66.0782 59.6854 -62.5756 -178.6031 -70.938 53.8738 170.6276 50.9225 175.7343 -67.5119 169.6143 -65.5739 51.18 -51.2155 69.5622 -172.9021 -173.7541 -52.9764 64.5593 68.6908 -170.5315 -52.9958 -178.2553 -56.661 59.893 -57.1464 64.4478 -178.9981 60.3231 -178.0826 -61.5285 176.2916 55.2226 -62.0331 -61.6051 177.3259 60.0703 54.9448 -66.1242 176.6202 51.7754 -68.0061 174.2417 -69.0891 171.1294 53.3772 173.4304 53.6489 -64.1032 -179.3721 60.295 -59.4054 58.3887 -61.9441 178.3554 -57.0586 -177.3915 62.9081 -55.6045 -174.516 66.8639 63.8842 -55.0272 -173.6473 -178.0652 63.0233 -55.5968 -178.4373 -57.245 60.0568 -57.4119 63.7803 -178.9179 60.053 -178.7548 -61.453 178.696 57.202 -59.5441 57.4691 -64.025 179.2289 -59.8235 178.6825 61.9364 -178.4668 60.1506 -57.3328 -57.0697 -178.4523 64.0643 59.8767 -61.5058 -178.9893 50.9693 172.2345 -70.2602 172.4822 -66.2525 51.2528 -70.463 50.8022 168.3075 -60.0461 -179.9807 60.0761 178.4713 58.5367 -61.4065 61.4205 -58.514 -178.4572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 338 348 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= 20910 NPrTT= 102948 LenC2= 12914 LenP2D= 39349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.10D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00114 0.00290 0.00347 0.00359 0.00365 0.00375 0.00383 0.00396 0.00407 0.00451 0.00511 0.00649 0.00698 0.00917 0.01258 0.01426 0.02582 0.02739 0.02989 0.03079 0.03250 0.03443 0.03449 0.03454 0.03464 0.03473 0.03510 0.03556 0.03580 0.03599 0.04102 0.04209 0.04402 0.04741 0.04780 0.04798 0.04806 0.04809 0.04817 0.04818 0.04833 0.04859 0.04886 0.04903 0.04930 0.05088 0.05172 0.05541 0.05641 0.05686 0.05692 0.05754 0.06161 0.06580 0.06861 0.07447 0.07891 0.07936 0.08126 0.08170 0.08265 0.08363 0.08388 0.08440 0.08445 0.08445 0.08451 0.08455 0.08467 0.08757 0.09073 0.09191 0.11040 0.11398 0.11488 0.11754 0.12157 0.12168 0.12243 0.12279 0.12286 0.12291 0.12292 0.12308 0.12319 0.12530 0.12735 0.13149 0.13707 0.14783 0.15986 0.16015 0.16038 0.16321 0.19187 0.19773 0.21468 0.21899 0.21906 0.21908 0.21915 0.21934 0.21981 0.22012 0.22107 0.22219 0.22692 0.23016 0.26188 0.28396 0.29080 0.29210 0.29275 0.29288 0.29378 0.29397 0.29424 0.29448 0.29515 0.29698 0.29883 0.30019 0.30162 0.30832 0.32738 0.33902 0.33945 0.33959 0.33972 0.33979 0.33982 0.33989 0.33993 0.34007 0.34012 0.34013 0.34021 0.34032 0.34034 0.34040 0.34044 0.34047 0.34050 0.34062 0.34067 0.34078 0.34089 0.34109 0.34115 0.34136 0.34156 0.34159 0.34175 0.34183 0.34190 0.34204 0.34229 0.34278 0.34284 0.34944 0.35700 0.35931 0.36729 0.39287 0.41645 0.42637 1.04814 RFO step: Lambda=-4.10304966D-09. 1 2 0.00117397 0.00000075 0.00000038 0.00000001 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 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 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 2.75751 2.79158 2.77445 2.80436 2.91986 2.92018 2.09811 2.09816 2.92014 2.09766 2.09775 2.92021 2.09802 2.09816 2.90351 2.92326 2.08745 2.09175 2.09594 2.92138 2.09794 2.09806 2.92031 2.09817 2.09812 2.92449 2.09112 2.08964 2.89275 2.09310 2.09277 2.90771 2.09356 2.09303 2.92006 2.09767 2.09782 2.09537 2.10334 2.08331 2.09647 2.91803 2.09850 2.09849 2.93830 2.09292 2.09290 2.78724 2.09660 2.09663 2.33555 2.79094 2.93363 2.09437 2.09434 2.08606 2.08881 2.08603 1.98207 1.96880 1.97734 1.90726 1.90752 1.90782 1.90599 1.85386 1.97749 1.90768 1.90771 1.90681 1.90605 1.85404 1.97798 1.90769 1.90612 1.90721 1.90696 1.85376 1.94053 1.89713 1.88094 1.94105 1.91581 1.88657 1.95252 1.86756 1.92489 1.95985 1.79624 1.96429 1.96908 1.90651 1.90485 1.91218 1.91276 1.85494 1.97847 1.90677 1.90688 1.90610 1.90766 1.85381 1.92066 1.90391 1.92078 1.91115 1.93052 1.87611 1.96257 1.91825 1.91934 1.89747 1.90066 1.86268 1.91800 1.91827 1.93413 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0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00001 0.00012 0.00009 0.00005 -0.00115 -0.00117 -0.00120 -0.00012 -0.00010 -0.00009 0.00012 0.00012 0.00014 0.00032 0.00032 0.00031 0.00030 0.00029 0.00029 0.00031 0.00031 0.00030 0.00015 0.00016 0.00016 0.00016 0.00017 0.00017 0.00015 0.00016 0.00017 0.00009 0.00011 0.00010 0.00009 0.00011 0.00010 0.00009 0.00011 0.00011 0.00049 0.00046 0.00046 0.00048 0.00045 0.00044 0.00047 0.00045 0.00044 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00002 0.00008 0.00009 0.00009 0.00007 0.00008 0.00008 0.00005 0.00006 0.00006 0.00001 -0.00005 -0.00006 0.00000 -0.00007 -0.00008 0.00000 -0.00007 -0.00008 0.00015 0.00016 0.00017 0.00017 0.00017 0.00018 0.00017 0.00018 0.00019 -0.00004 -0.00004 -0.00004 -0.00008 -0.00007 -0.00007 -0.00003 -0.00003 -0.00002 -0.00067 -0.00065 -0.00068 -0.00064 -0.00061 -0.00064 -0.00064 -0.00062 -0.00065 -0.00003 0.00000 -0.00009 -0.00002 0.00000 -0.00009 0.00000 0.00002 -0.00007 0.00060 0.00057 0.00057 0.00058 0.00056 0.00056 0.00057 0.00055 0.00055 0.00021 0.00022 0.00022 0.00022 0.00023 0.00024 0.00022 0.00023 0.00024 0.00033 0.00033 0.00033 0.00032 0.00031 0.00032 0.00031 0.00030 0.00031 -0.00078 -0.00080 -0.00079 -0.00078 -0.00079 -0.00078 -0.00077 -0.00078 -0.00077 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 2.75748 2.79163 2.77446 2.80446 2.91985 2.92018 2.09810 2.09816 2.92014 2.09766 2.09775 2.92020 2.09802 2.09816 2.90351 2.92325 2.08745 2.09174 2.09594 2.92137 2.09794 2.09806 2.92031 2.09816 2.09812 2.92450 2.09112 2.08964 2.89273 2.09310 2.09277 2.90768 2.09356 2.09303 2.92005 2.09767 2.09782 2.09537 2.10333 2.08330 2.09645 2.91802 2.09849 2.09848 2.93830 2.09292 2.09290 2.78724 2.09660 2.09663 2.33554 2.79093 2.93363 2.09437 2.09434 2.08606 2.08880 2.08603 1.98203 1.96878 1.97732 1.90727 1.90752 1.90780 1.90601 1.85386 1.97751 1.90768 1.90770 1.90680 1.90605 1.85404 1.97801 1.90767 1.90613 1.90721 1.90696 1.85376 1.94053 1.89713 1.88090 1.94106 1.91583 1.88657 1.95254 1.86754 1.92489 1.95983 1.79629 1.96427 1.96906 1.90651 1.90487 1.91218 1.91277 1.85494 1.97845 1.90677 1.90689 1.90613 1.90764 1.85382 1.92071 1.90392 1.92079 1.91113 1.93049 1.87610 1.96257 1.91825 1.91933 1.89742 1.90073 1.86268 1.91800 1.91827 1.93410 1.90777 1.90784 1.87727 1.97642 1.90809 1.90648 1.90752 1.90731 1.85403 1.87756 1.91320 1.90638 1.94389 1.93617 1.88649 1.94649 1.81985 1.90503 1.95965 1.92193 1.90786 1.97544 1.90658 1.90634 1.90895 1.90827 1.85433 1.95777 1.91948 1.91871 1.90253 1.90223 1.86044 1.98252 1.90133 1.90181 1.91134 1.91037 1.85191 1.97365 1.90815 1.90862 1.90819 1.90820 1.85315 1.93233 1.92806 1.93216 1.89255 1.88481 1.89262 3.13106 3.13022 3.14863 3.13145 1.12239 -3.00746 -0.86567 -3.12245 -1.00619 1.05776 1.13688 -0.96341 -3.08007 0.99623 3.11486 -1.13126 3.11846 -1.03387 0.98854 -1.03301 1.09785 3.12026 0.98887 3.11972 -1.14105 3.12770 0.99599 -1.02522 0.99627 -1.13544 3.12655 -1.02505 3.12642 1.10522 3.12688 0.99571 -1.02555 0.99554 -1.13563 3.12629 -1.02547 3.12655 1.10528 3.11733 0.98735 -1.03385 -1.03389 3.11931 1.09812 0.98752 -1.14246 3.11953 -1.21448 0.93433 2.95162 0.92778 3.07660 -1.18930 2.96840 -1.16597 0.85132 -0.93603 1.16099 -3.06788 -3.05279 -0.95576 1.09855 1.14349 -3.04267 -0.98836 3.12949 -1.03742 1.00823 -1.02572 1.09055 3.13621 1.00319 3.11946 -1.11807 3.13212 1.00079 -1.02117 -1.02073 3.13113 1.10917 1.00052 -1.13081 3.13042 0.96236 -1.13784 3.07279 -1.13030 3.05268 0.98013 3.08845 0.98825 -1.08431 3.13955 1.04261 -1.05956 1.01141 -1.08553 3.09549 -1.01181 -3.10875 1.07227 -0.99048 -3.02574 1.12722 1.11607 -0.91919 -3.04942 -3.11663 1.13129 -0.99894 3.12562 -1.02615 0.99525 -1.02592 1.10550 3.12689 0.99618 3.12760 -1.13419 3.13653 1.01612 -1.02717 1.00645 -1.11396 3.12593 -1.01736 -3.13777 1.10212 3.13661 1.00113 -1.01200 -1.01648 3.13123 1.11810 1.00769 -1.12778 -3.14091 1.09112 -3.06358 -1.03514 -3.06228 -0.93380 1.09464 -1.03339 1.09510 3.12353 -1.04577 3.14068 1.04396 3.10709 1.01035 -1.08637 1.08517 -1.01157 -3.10829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000002 0.004699 0.001174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.075484e-08 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 21 21 21 22 22 22 7 14 7 15 4 5 23 24 8 25 26 9 27 28 7 10 29 30 31 11 32 33 13 34 35 12 36 37 14 38 39 15 40 41 16 42 43 44 45 46 47 17 48 49 18 50 51 19 52 53 20 21 22 54 55 56 57 58 1.4592 1.4772 1.4682 1.484 1.5451 1.5453 1.1103 1.1103 1.5453 1.11 1.1101 1.5453 1.1102 1.1103 1.5365 1.5469 1.1046 1.1069 1.1091 1.5459 1.1102 1.1102 1.5454 1.1103 1.1103 1.5476 1.1066 1.1058 1.5308 1.1076 1.1074 1.5387 1.1079 1.1076 1.5452 1.11 1.1101 1.1088 1.113 1.1024 1.1094 1.5442 1.1105 1.1105 1.5549 1.1075 1.1075 1.4749 1.1095 1.1095 1.2359 1.4769 1.5524 1.1083 1.1083 1.1039 1.1054 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 4 4 4 5 5 23 3 3 3 8 8 25 3 3 3 9 9 27 7 7 7 10 10 29 1 1 1 2 2 6 4 4 4 11 11 32 5 5 5 13 13 34 6 6 6 12 12 36 8 8 8 14 14 38 10 10 10 15 15 40 9 9 9 16 16 42 1 1 1 11 11 44 2 2 2 12 12 46 13 13 13 17 17 48 16 16 16 18 18 50 17 17 17 19 19 52 20 20 20 22 22 54 21 21 21 56 56 57 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 14 15 5 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 2 6 31 6 31 31 11 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 11 44 45 44 45 45 12 46 47 46 47 47 17 48 49 48 49 49 18 50 51 50 51 51 19 52 53 52 53 53 22 54 55 54 55 55 56 57 58 57 58 58 113.564 112.8042 113.2931 109.2781 109.2926 109.3098 109.205 106.2181 113.302 109.302 109.3039 109.2521 109.2085 106.2284 113.3301 109.3025 109.2129 109.2751 109.2609 106.2125 111.1839 108.6974 107.7702 111.2143 109.7678 108.0923 111.8709 107.0034 110.2883 112.291 102.9167 112.5458 112.8202 109.235 109.14 109.5599 109.5928 106.2805 113.358 109.2497 109.2564 109.2117 109.3009 106.2157 110.0456 109.086 110.0527 109.5008 110.6109 107.4929 112.4468 109.9079 109.9704 108.7169 108.9 106.7236 109.8933 109.9086 110.8173 109.3075 109.3104 107.559 113.2391 109.3265 109.2325 109.293 109.2809 106.2286 107.5775 109.6185 109.2293 111.3766 110.9303 108.0887 111.5288 104.27 109.1525 112.2779 110.1167 109.3101 113.1853 109.2385 109.225 109.3761 109.3345 106.2458 112.1713 109.9788 109.9331 109.0073 108.99 106.5956 113.5905 108.938 108.9655 109.5111 109.4561 106.1066 113.0819 109.3291 109.3554 109.3315 109.3315 106.1778 110.7143 110.4701 110.7043 108.4351 107.9916 108.439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A111 A112 A113 18 19 18 19 20 19 20 21 20 50 56 50 -1 -1 -2 179.3982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.3489 180.4048 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 14 14 14 7 7 7 15 15 15 7 7 7 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 7 7 7 29 29 29 30 30 30 4 4 4 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 9 9 9 42 42 42 43 43 43 13 13 13 48 48 48 49 49 49 16 16 16 50 50 50 51 51 51 17 17 17 52 52 52 53 53 53 20 20 20 54 54 54 55 55 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 7 7 7 14 14 14 7 7 7 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 2 6 31 11 44 45 1 6 31 12 46 47 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 11 32 33 11 32 33 11 32 33 13 34 35 13 34 35 13 34 35 1 2 31 1 2 31 1 2 31 12 36 37 12 36 37 12 36 37 14 38 39 14 38 39 14 38 39 16 42 43 16 42 43 16 42 43 15 40 41 15 40 41 15 40 41 1 44 45 1 44 45 1 44 45 2 46 47 2 46 47 2 46 47 17 48 49 17 48 49 17 48 49 18 50 51 18 50 51 18 50 51 19 52 53 19 52 53 19 52 53 22 54 55 22 54 55 22 54 55 56 57 58 56 57 58 56 57 64.3017 -172.3202 -49.6016 -178.8373 -57.5835 60.6739 65.1454 -55.1935 -176.4696 57.073 178.4616 -64.8245 178.6561 -59.2547 56.6216 -59.204 62.8853 178.7615 56.6403 178.7295 -65.3943 179.1953 57.0568 -58.7498 57.073 -65.0654 179.1279 -58.74 179.1216 63.3149 179.1521 57.0441 -58.7658 57.0351 -65.073 179.1172 -58.7601 179.1319 63.322 178.5816 56.5441 -59.2612 -59.2647 178.6978 62.8925 56.5535 -65.484 178.7106 -69.5841 53.534 169.1139 53.1583 176.2763 -68.1438 170.0779 -66.804 48.7759 -53.6354 66.5146 -175.7819 -174.9157 -54.7657 62.9377 65.5145 -174.3355 -56.632 179.3058 -59.4372 57.7709 -58.7692 62.4878 179.696 57.4788 178.7358 -64.056 179.4485 57.3318 -58.5185 -58.4928 179.3905 63.5402 57.3162 -64.8006 179.3492 55.1416 -65.1912 176.0599 -64.7571 174.9101 56.1612 176.9569 56.624 -62.1248 179.9214 59.7745 -60.6691 57.9858 -62.161 177.3953 -57.9356 -178.0824 61.4739 -56.7487 -173.362 64.59 63.9475 -52.6658 -174.7138 -178.5697 64.817 -57.231 179.0502 -58.8271 56.9905 -58.8144 63.3084 179.126 57.0442 179.167 -65.0154 179.6982 58.2072 -58.8648 57.6523 -63.8387 179.0893 -58.3034 -179.7943 63.1336 179.6951 57.3417 -58.0022 -58.2586 179.388 64.0441 57.7187 -64.6347 -179.9786 62.5615 -175.4845 -59.2641 -175.4112 -53.4572 62.7631 -59.165 62.789 179.0094 -59.9202 179.9452 59.8121 178.0204 57.8858 -62.2473 62.1729 -57.9618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:22,21,20,19,18,17,16,13,9,5,3,4,8,10,11,12,6,14,15,7,1,2/CRV:3.2,4.2/rA:58OOCCCCCCCCCCCCCCCCC2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s2s6;s4;s5;s6;s8;s10;s9;s1s11;s2s12;s13;s16;s17;s18;s19;s20;s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1235961 0.0335846 0.0332002 -9.90722 -9.90418 -9.88449 -9.88406 -9.88387 -9.88302 -9.88256 -9.88139 -9.88119 -9.88116 -9.88042 -9.87996 -9.87929 -9.87922 -9.87880 -9.87833 -9.87782 -0.98092 -0.92297 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-0.04216 -0.07357 0.05566 0.13177 0.04727 0.24170 0.30213 0.07938 -0.46133 0.33142 -0.04827 -0.34304 -0.24896 -0.04807 0.13782 -0.01978 -0.00293 -0.00546 -0.00127 0.00187 -0.05176 0.00188 -0.00009 -0.00552 0.01416 -0.06952 -0.06776 0.01371 0.03586 0.04139 0.06723 0.05594 0.04308 0.02518 -0.00553 -0.00412 -0.00744 0.00411 -0.00294 -0.00958 0.00014 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00006 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00010 0.00000 -0.00002 -0.00001 -0.00004 -0.00042 0.00010 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00584 -0.00802 -0.01081 0.04104 0.03373 -0.01531 -0.01764 -0.02882 -0.03945 0.03417 -0.03003 -0.03680 0.07979 -0.05704 -0.01234 -0.00115 -0.00341 -0.00159 -0.00031 -0.00020 0.00055 -0.00021 -0.05336 -0.01791 0.00435 -0.02760 -0.09207 -0.07994 0.01046 0.01683 0.00281 0.00291 -0.00567 0.01568 0.00306 -0.01337 0.05649 -0.01256 0.02153 0.00560 -0.01762 -0.05232 -0.12020 -0.08829 -0.18449 0.02167 -0.00009 0.01177 0.00483 -0.00094 0.00166 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0.01924 0.01697 0.01457 0.01795 0.01786 -0.00446 0.00219 0.00820 -0.05935 0.08087 -0.01759 -0.04595 -0.07539 0.08119 -0.01237 -0.00327 -0.01841 -0.00909 0.06366 0.09863 0.01961 0.03438 -0.08172 -0.10727 -0.01632 -0.05294 -0.06499 -0.02832 -0.08888 -0.05610 -0.03117 -0.05334 0.04071 0.04103 0.01793 -0.08012 0.01901 0.02911 0.05465 0.04587 -0.01699 -0.80826 0.01090 0.03629 0.48442 0.83245 0.22082 0.36495 -0.00058 0.44770 -0.00169 -0.11085 -0.20975 0.13649 0.01711 0.01446 -0.00621 -0.00693 0.00821 -0.00984 0.01706 0.00094 0.01053 -0.00487 -0.16321 0.03459 0.12566 0.32966 -0.06048 0.03007 -0.01170 -0.01782 0.01099 -0.01423 -0.00973 0.00577 0.00005 -0.00017 0.01230 -0.00080 -0.00161 0.00235 -0.00350 0.01311 0.01123 -0.00185 -0.00472 -0.00394 -0.00462 -0.00311 -0.00183 -0.00016 -0.00026 0.00007 -0.00010 0.00059 -0.00014 0.00568 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00013 0.00020 0.00001 0.00001 0.00004 0.00000 0.00000 0.00016 0.00002 0.00014 0.00005 0.00015 0.00351 -0.00109 0.00010 0.00005 0.00006 -0.00003 0.00003 -0.00024 -0.00045 -0.00054 0.00127 0.00057 -0.00028 -0.00084 -0.00396 -0.00857 0.00925 -0.00829 -0.01008 0.02119 -0.01472 -0.00298 -0.00062 -0.00032 -0.00031 0.00002 0.00002 0.00019 -0.00014 -0.02295 -0.00769 0.00231 -0.01421 -0.04676 -0.04357 0.00574 0.00896 0.00280 -0.00022 -0.00117 0.00894 0.00390 -0.01433 0.04193 -0.01228 0.01475 0.00745 -0.01388 -0.03824 -0.09777 -0.06199 -0.13788 0.01879 0.00071 0.01224 0.00713 -0.00090 0.00145 -0.00394 -0.00141 -0.00090 0.00156 -0.00174 -0.00811 0.00066 -0.02577 0.01962 -0.04402 0.00117 0.05014 0.21356 0.00213 -0.07624 0.13402 -0.04944 0.02718 0.12773 -0.48677 0.13356 0.08565 -0.01210 0.34056 -0.11776 -0.69116 0.12319 0.12139 0.03391 -0.06136 -0.15217 -0.07088 0.10724 -0.02749 0.17210 -0.14374 0.12626 -0.09073 -0.39277 -0.55484 1.19934 0.07464 -0.32038 0.16842 -0.33790 -0.10207 0.21289 -0.47725 -0.19137 -0.43531 -0.05671 0.76576 0.52498 -0.02170 -0.18018 0.37112 -0.32944 0.68254 -0.30511 0.60825 -0.32115 0.00389 -0.26945 -0.10009 0.18738 -0.08282 0.03843 -0.04537 -0.14863 0.15718 0.00790 0.39136 -0.09800 -0.26570 0.06243 -0.03145 0.10185 -0.25920 0.03530 0.00261 0.00692 -0.05174 -0.23807 -0.19430 0.03378 -0.29864 -0.05503 0.17324 0.08669 0.20662 0.02453 0.05267 -0.13577 -0.15620 0.01877 0.08006 0.03006 0.04091 -0.13367 0.10027 0.08321 -0.28533 0.10849 -0.16544 -0.05001 -0.26626 -0.03576 -0.76981 0.15889 -0.02937 -0.48468 0.27654 -0.07016 -0.23214 -0.23716 -0.07300 -0.01998 0.22670 0.06586 0.09598 -0.20709 0.32089 -0.15001 0.28166 -0.12221 -0.17365 0.04937 0.18456 -0.40034 -0.16988 0.34631 -0.11998 -0.08749 -0.08334 0.17437 -0.71725 -0.85648 -0.09314 -0.27520 0.46926 0.47476 0.03806 0.23108 0.24828 0.05341 0.37039 0.21143 0.03626 0.36744 -0.02616 0.13346 0.13588 0.03114 0.02825 -0.01541 -0.06614 0.05762 -0.03195 1.57869 0.06570 0.01535 -0.98600 -1.39538 -0.18557 -0.38740 -0.02710 -0.38041 0.12787 0.12056 0.19697 -0.17827 -0.01293 -0.05136 0.00444 0.01102 -0.02579 0.04943 -0.04808 -0.01470 -0.04791 -0.06921 0.63762 -0.13512 -0.20139 -0.09012 0.04549 -0.13166 0.03357 0.08560 0.01626 -0.00718 -0.00311 -0.00150 -0.00005 -0.00001 -0.03476 0.00151 0.00243 -0.00957 0.01823 -0.07921 -0.07359 0.01411 0.03663 0.03895 0.05835 0.04641 0.03458 0.01927 -0.00278 -0.00392 -0.00704 0.00576 -0.00359 -0.05180 0.00014 -0.00014 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 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 -0.0312 -0.3014 0.4771 0.5652 -134.8553 -134.7656 -138.4970 0.9528 -3.2338 3.6707 1.1840 1.2737 -2.4577 0.9528 -3.2338 3.6707 -5.1904 8.3753 -2.7717 -14.2878 -102.6324 69.4149 7.9361 -1.7312 0.6643 -30.1030 -37209.5673 -1067.8871 -526.8521 -269.0050 -84.2655 72.1161 11.8421 17.7446 8.4015 -6683.1511 -6824.7295 -273.3504 137.3718 16.0219 52.1309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:22,21,20,19,18,17,16,13,9,5,3,4,8,10,11,12,6,14,15,7,1,2/CRV:3.2,4.2/rA:58OOCCCCCCCCCCCCCCCCC2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s2s6;s4;s5;s6;s8;s10;s9;s1s11;s2s12;s13;s16;s17;s18;s19;s20;s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1480694 0.0326898 0.0324116 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= 249 250 253 253 253 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 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= 20910 NPrTT= 102948 LenC2= 12812 LenP2D= 38994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.13D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 251 251 252 252 252 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -932.258319299601 -932.448836367322 -0.190517067721 -932.806821160144 -0.357984792822 -932.808314577286 -0.001493417143 -932.813010908003 -0.004696330716 -932.813285491067 -0.000274583064 -932.813357350691 -0.000071859624 -932.813361504842 -0.000004154151 -932.813624857199 -0.000263352357 -932.813625001115 -0.000000143916 -932.813625070129 -0.000000069014 -932.813625120100 -0.000000049971 -932.813625121462 -0.000000001362 -932.813625121727 -0.000000000266 -932.813625121745 -0.000000000017 -932.813625122 15 9.291559983911e+02 -5.340227737660e+03 1.893000262894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854725. IVT= 277962 IEndB= 277962 NGot= 939524096 MDV= 24246104 LenX= 24246104 LenY= 24160399 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22918691e-02 -1.18581174e-01 1.87721465e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 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 1 1 1 1 -0.009591802 -0.019980877 0.015965098 0.003561495 0.028267475 -0.017935291 0.003094892 0.005665210 -0.002257087 0.006784284 0.000809222 -0.000799166 -0.003533842 -0.004522196 0.003822097 -0.000485812 -0.006277365 0.005802287 -0.019693499 0.008190748 0.020247801 0.002191791 -0.005259864 0.002459111 -0.007376825 -0.001968784 0.000114590 0.000978186 -0.005702355 0.004714052 -0.003661188 0.000986528 -0.000599147 -0.004363313 -0.003353651 -0.000051993 -0.003500851 0.006932724 -0.004745374 0.023207141 0.000880372 -0.005383364 -0.004531515 -0.022047709 -0.007493484 0.001037237 -0.007729615 0.005552349 -0.006074526 0.003067473 -0.001498561 0.009887218 -0.007304304 0.003414407 -0.051160615 0.035041284 -0.016257294 0.055082938 -0.027176635 0.015545682 -0.005647970 0.005958256 -0.000587238 0.001389884 -0.012085641 -0.002116446 -0.000714856 0.001524786 -0.008611874 -0.000444191 0.008782722 0.001747513 -0.001010451 -0.008131561 -0.001790071 -0.000197654 -0.001417383 0.008165722 0.001058303 -0.008483310 -0.002118443 0.000195810 -0.001969509 0.008719462 0.003347883 0.004301053 0.004526411 -0.002913921 0.006307112 -0.002429890 0.001573988 0.009023672 -0.008515535 -0.000129645 0.001522885 -0.008104854 0.000224438 0.007976944 0.001939140 0.000308540 0.008075921 0.002324645 0.000732798 0.001876310 -0.008331816 0.005656324 -0.003253618 0.002305648 -0.004975247 -0.002117672 0.004455579 -0.000081340 -0.005957729 -0.003458529 -0.000386875 0.000881260 0.006877034 -0.005966629 0.002843870 -0.004078718 -0.000659764 -0.007366303 -0.002704870 0.000116522 -0.007691149 -0.002042035 0.000864266 -0.001380061 0.007814090 0.000367732 0.002570200 -0.009449219 0.000015144 0.011364384 0.001981092 -0.000054288 0.004053372 -0.006455209 0.006883898 -0.006035247 0.003724699 -0.000934684 0.001275761 -0.007869465 0.000034194 0.007834637 0.002100321 0.000667152 -0.005695368 -0.002127353 0.001562233 -0.000533167 0.005982668 -0.000050930 0.007488885 0.002090127 -0.001436230 0.001354524 -0.007527471 0.005958909 0.004368348 -0.002695372 0.002127109 0.002075404 0.007196831 -0.004161869 -0.002456645 0.002561304 0.005918290 -0.004715541 0.001225292 -0.001088267 -0.000688083 -0.005339884 0.055082938 0.009410165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -932.831119986853 -932.831171170131 -0.000051183278 -932.831242235253 -0.000071065122 -932.831242281241 -0.000000045988 -932.831242380579 -0.000000099338 -932.831242409802 -0.000000029223 -932.831242431098 -0.000000021296 -932.831242431331 -0.000000000233 -932.831242431369 -0.000000000038 -932.831242431381 -0.000000000012 -932.831242431 10 9.277016672373e+02 -5.299108934851e+03 1.873421880519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854725. IVT= 277962 IEndB= 277962 NGot= 939524096 MDV= 24246104 LenX= 24246104 LenY= 24160399 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.756170 -18.753889 -9.982514 -9.931951 -9.931637 -9.914220 -9.910684 -9.891147 -9.890873 -9.890400 -9.889876 -9.889791 -9.888971 -9.888207 -9.887510 -9.886466 -9.885727 -9.885597 -9.885512 -9.884701 -9.884690 -9.884323 -0.952374 -0.896239 -0.733708 -0.726476 -0.718446 -0.712778 -0.704561 -0.688318 -0.673995 -0.650322 -0.626928 -0.601399 -0.576120 -0.568198 -0.560682 -0.551215 -0.527745 -0.515599 -0.509182 -0.508150 -0.486702 -0.446121 -0.436708 -0.430168 -0.429992 -0.423490 -0.410627 -0.400098 -0.399702 -0.398391 -0.395131 -0.385059 -0.375711 -0.372651 -0.368598 -0.361382 -0.354778 -0.347678 -0.345025 -0.337062 -0.333475 -0.324725 -0.320688 -0.318061 -0.316356 -0.310365 -0.308045 -0.299969 -0.296442 -0.289688 -0.287788 -0.284681 -0.282351 -0.278478 -0.276177 -0.275955 -0.272275 -0.270699 -0.256728 -0.238079 -0.209745 -0.207977 -0.206811 -0.204066 0.029051 0.033994 0.064303 0.070009 0.084047 0.086521 0.087164 0.089371 0.098857 0.100145 0.106952 0.111567 0.116184 0.117607 0.119251 0.120846 0.124488 0.136292 0.138225 0.140511 0.144834 0.146402 0.152781 0.154280 0.156273 0.160620 0.163916 0.166126 0.172305 0.172800 0.174400 0.174685 0.177119 0.181700 0.187254 0.187799 0.191564 0.194682 0.196775 0.198669 0.199190 0.200855 0.202849 0.206770 0.209216 0.211479 0.212719 0.216424 0.218577 0.222783 0.226994 0.234275 0.235196 0.237580 0.242250 0.248170 0.250310 0.250651 0.261510 0.271229 0.274938 0.283482 0.284661 0.286246 0.291108 0.293865 0.298815 0.304472 0.306233 0.306818 0.309189 0.309622 0.316867 0.320605 0.323602 0.328769 0.339808 0.342084 0.350357 0.356381 0.360425 0.365027 0.378486 0.382955 0.383200 0.387964 0.393492 0.401567 0.407764 0.415059 0.423803 0.429291 0.429988 0.447425 0.448159 0.460000 0.463935 0.476175 0.477632 0.481506 0.485522 0.489975 0.495906 0.506560 0.511469 0.514294 0.527590 0.538582 0.540136 0.553823 0.561796 0.584525 0.594102 0.604993 0.612696 0.625389 0.656993 0.672887 0.733470 0.781834 0.812323 0.836175 0.854147 0.856688 0.872608 0.874780 0.883513 0.897428 0.905844 0.911914 0.918097 0.925295 0.945760 0.955900 0.964896 0.967127 0.968534 0.973851 0.986317 0.991058 1.003510 1.006770 1.014382 1.020752 1.025473 1.028768 1.035666 1.067526 1.078523 1.082303 1.090879 1.092899 1.106066 1.109476 1.113132 1.118443 1.127674 1.135003 1.139786 1.152074 1.164227 1.169387 1.174581 1.178451 1.179370 1.184319 1.189093 1.192939 1.210491 1.223450 1.227887 1.242339 1.292450 1.302378 1.310973 1.338277 1.347142 1.368810 1.407386 1.443521 1.489203 1.565555 1.705435 1.835004 22.399536 22.447541 22.497729 22.532768 22.550974 22.566938 22.577013 22.592270 22.598014 22.620983 22.636972 22.649454 22.659740 22.669374 22.675029 22.677471 22.688117 22.694789 22.695756 22.864644 41.534045 41.576497 29.117228 29.117482 15.961039 15.959220 15.958869 15.958771 15.957959 15.957829 15.956632 15.958194 15.958308 15.946387 15.958347 15.959834 15.958090 15.957159 15.958149 15.957930 15.958121 15.958340 15.958019 15.957813 2.347902 2.636186 1.336016 1.380726 1.450065 1.436286 1.393816 1.473107 1.493987 1.535718 1.590122 1.541154 1.530060 1.507678 1.536538 1.525821 1.455124 1.176087 1.213666 1.269888 1.426335 1.157957 1.417015 1.128343 0.990681 0.888608 0.971152 1.061608 1.119097 1.008102 1.121900 1.014035 1.204506 1.242947 1.128050 1.074100 1.248690 1.211017 1.210851 1.219814 1.087872 1.365125 1.378427 1.196342 1.260318 1.090063 1.099536 1.572836 1.335911 1.142289 1.506216 1.179184 1.256419 1.238034 1.213125 1.238357 1.038557 1.001015 1.591271 2.054867 2.208401 1.220734 1.217381 2.294080 1.403100 1.382127 1.793207 1.986459 0.907563 0.936245 1.093845 1.196454 1.053289 1.030776 1.148262 1.098662 1.134611 1.119841 1.228141 1.132613 1.090297 1.314761 1.248875 1.108457 1.424381 1.225856 1.249560 1.501494 0.950874 1.395910 1.068158 1.679256 1.169014 1.189711 1.242035 1.095928 1.226643 1.192404 1.265422 1.282200 1.233358 1.175175 1.119603 1.170937 1.257550 1.189221 1.300632 1.322735 1.427639 1.335556 1.314160 1.277150 1.373990 1.452658 1.404398 1.389990 1.577334 1.566936 1.595515 1.612988 1.569966 1.495633 1.596917 1.442616 1.562199 1.331598 1.217579 1.554205 1.453751 1.508792 1.519657 1.658023 1.346185 1.065205 1.016720 1.230308 1.487345 1.515855 1.450962 1.716028 1.565975 1.570877 1.624119 1.574840 1.516633 1.539698 1.764840 1.656264 1.565248 1.940832 1.556534 1.806697 2.053347 2.350369 2.317888 1.873629 2.118023 2.137239 2.073014 2.132644 1.839336 1.922898 2.286569 1.793036 2.006893 2.018182 2.297233 2.681664 2.557577 1.684989 2.493841 1.578202 1.504971 1.203224 2.057831 1.865467 1.801474 1.953719 1.638852 1.548518 1.865793 1.917293 2.244549 2.318669 2.137247 3.065229 2.908182 2.836985 2.879073 2.970013 2.787437 3.300525 2.962599 2.859049 2.907228 2.994693 3.129322 3.145276 3.032322 3.012294 2.925692 2.775861 3.123874 3.057828 3.001327 3.041157 2.708303 2.949988 2.981051 2.893331 2.878202 2.458999 2.588549 2.649624 2.601458 2.645326 2.635048 2.648584 2.664370 2.620043 2.674186 2.601294 2.611375 2.606979 2.740797 2.605099 2.581161 2.590877 2.582237 2.776221 2.815782 2.710882 2.841557 3.035650 2.954561 3.170271 2.751981 2.961199 2.610671 2.814725 2.783216 2.790887 2.828602 2.905681 2.825854 2.854648 5.202104 5.162255 57.386229 57.407238 57.414016 57.410098 57.413461 57.411060 57.408553 57.401912 57.409472 57.403323 57.392315 57.391582 57.391378 57.371992 57.371980 57.382108 57.376381 57.370941 57.375724 57.444273 105.844412 105.847756 9.277016672373D+02 PT7560.200S Mon May 8 21:53:05 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13228 0.85942 0.93726 0.90897 0.96548 1.21510 1.27501 0.12709 0.39426 0.43675 1.13228 0.85946 0.93986 0.88409 1.32415 1.05651 1.07591 0.46517 0.22809 0.25496 1.17426 0.81418 0.72458 0.60412 0.86618 0.89717 0.90970 0.04635 0.16688 0.19068 1.17426 0.81420 0.72524 0.60354 0.86488 0.89699 0.91165 0.04366 0.16386 0.19146 1.17426 0.81419 0.72472 0.60366 0.86598 0.89539 0.91173 0.04638 0.16539 0.19264 1.17422 0.81419 0.72583 0.61021 0.89843 0.88425 0.91088 0.13591 0.10073 0.18879 1.17447 0.81400 0.76111 0.49692 0.79966 0.94721 0.76889 0.01789 0.15294 0.06887 1.17425 0.81423 0.72451 0.60317 0.86659 0.89737 0.91368 0.05829 0.15740 0.18053 1.17427 0.81419 0.72506 0.60307 0.86663 0.89436 0.91251 0.04706 0.16341 0.19378 1.17423 0.81427 0.72410 0.60226 0.92972 0.87602 0.87886 0.22220 0.10206 0.09644 1.17424 0.81418 0.72598 0.60182 0.86263 0.90241 0.91968 0.05976 0.16414 0.19247 1.17423 0.81426 0.72667 0.59016 0.89416 0.92163 0.87404 0.13715 0.19348 0.07088 1.17426 0.81419 0.72514 0.60412 0.86711 0.89584 0.91151 0.04739 0.16146 0.19616 1.17433 0.81411 0.74598 0.59253 0.79865 0.88312 0.93929 0.00801 0.13802 0.17202 1.17432 0.81419 0.74530 0.58951 0.94098 0.73108 0.95114 0.13792 0.06411 0.17584 1.17426 0.81420 0.72470 0.60533 0.86968 0.89536 0.91033 0.04736 0.15954 0.18887 1.17427 0.81420 0.72729 0.59956 0.85551 0.89957 0.91639 0.03177 0.16261 0.20371 1.17421 0.81422 0.72864 0.62312 0.86161 0.91234 0.93279 0.07534 0.16979 0.20133 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13239 0.85935 0.94229 0.92482 0.94859 1.20253 1.26081 0.15601 0.40745 0.44683 1.13242 0.85933 0.94832 0.90040 1.32266 1.05837 1.02433 0.48338 0.28825 0.23187 1.17431 0.81421 0.72334 0.61966 0.85934 0.89088 0.90102 0.05024 0.16697 0.18510 1.17431 0.81421 0.72371 0.61888 0.85776 0.89074 0.90282 0.04658 0.16567 0.18674 1.17431 0.81421 0.72348 0.61923 0.85913 0.89157 0.90056 0.04960 0.16852 0.18481 1.17426 0.81421 0.72522 0.62671 0.89741 0.87005 0.90600 0.15390 0.08193 0.17550 1.17460 0.81398 0.76346 0.51996 0.77082 0.94924 0.74795 0.03084 0.15722 0.07059 1.17430 0.81424 0.72277 0.62012 0.85733 0.89141 0.90403 0.06140 0.15944 0.17358 1.17431 0.81421 0.72346 0.61918 0.85911 0.89205 0.89988 0.04989 0.16884 0.18359 1.17429 0.81429 0.72342 0.62200 0.92802 0.86796 0.86250 0.20637 0.12158 0.08517 1.17428 0.81420 0.72500 0.61427 0.85431 0.89658 0.91493 0.05749 0.16269 0.19072 1.17429 0.81428 0.72546 0.60958 0.89054 0.90770 0.86532 0.14793 0.16927 0.08082 1.17431 0.81421 0.72337 0.62050 0.85820 0.89326 0.90021 0.04802 0.17062 0.18356 1.17442 0.81413 0.74394 0.61604 0.78197 0.87435 0.92279 0.01111 0.13663 0.17311 1.17442 0.81418 0.74525 0.61182 0.93398 0.72928 0.91594 0.14894 0.07187 0.16265 1.17430 0.81422 0.72325 0.62037 0.86000 0.89347 0.89958 0.04626 0.16403 0.17409 1.17432 0.81422 0.72618 0.61571 0.84314 0.89885 0.90545 0.03668 0.17396 0.18857 1.17425 0.81424 0.72675 0.63568 0.85062 0.91282 0.91998 0.07166 0.17835 0.18765 1.17451 0.81384 0.74549 0.33043 0.90735 0.82084 0.81401 0.06849 0.18189 0.18229 1.17451 0.81382 0.74596 0.34315 0.90023 0.82707 0.81272 0.04215 0.16858 0.19094 1.17425 0.81431 0.72727 0.63384 0.87632 0.87696 0.92824 0.15236 0.08454 0.18740 1.17427 0.81440 0.72787 0.67629 0.92389 0.84958 0.92264 0.22008 0.12670 0.22617 0.51386 0.29196 0.51384 0.29271 0.51384 0.29073 0.51376 0.29109 0.51389 0.29150 0.51384 0.29212 0.51112 0.27260 0.51176 0.28684 0.51950 0.27462 0.51352 0.29446 0.51358 0.29579 0.51387 0.29287 0.51389 0.29212 0.51158 0.26591 0.51566 0.27093 0.51227 0.28158 0.51236 0.28008 0.51231 0.28139 0.51211 0.28914 0.51380 0.29040 0.51373 0.29093 0.51381 0.27524 0.51543 0.29909 0.51759 0.26905 0.51309 0.28625 0.51366 0.29400 0.51367 0.29419 0.51360 0.27491 0.51353 0.27485 0.50847 0.26376 0.50869 0.26351 0.50901 0.26048 0.50915 0.26046 0.51056 0.26489 0.51122 0.27632 0.51051 0.26515 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 O O 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 H H H H -0.281083 -0.249320 -0.385072 -0.381415 -0.385420 -0.425198 0.001354 -0.378644 -0.384518 -0.405610 -0.404471 -0.385190 -0.386267 -0.248500 -0.308327 -0.369577 -0.377084 -0.471994 -0.039144 -0.019146 -0.455495 -0.661891 0.194181 0.193455 0.195437 0.195142 0.194613 0.194040 0.216278 0.201394 0.205884 0.192014 0.190632 0.193259 0.193992 0.222510 0.213411 0.206151 0.207557 0.206302 0.198744 0.195802 0.195337 0.210943 0.185477 0.213361 0.200656 0.192345 0.192145 0.211495 0.211612 0.227774 0.227807 0.230518 0.230390 0.224552 0.212457 0.224344 0.00000 5.96687203e-03 -2.52163450e-01 7.54370105e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0152 -0.6409 0.1917 0.6692 -135.6629 -135.9607 -137.7238 3.1356 -0.7724 3.7206 0.7862 0.4884 -1.2746 3.1356 -0.7724 3.7206 26.8930 4.3928 -11.9749 -9.6465 -124.9649 69.0382 -0.2848 -2.9875 0.8430 -34.1212 -38080.5528 -981.2549 -582.2589 36.5835 214.0036 193.0939 41.7498 86.1046 34.8396 -6940.8957 -6934.9626 -274.2246 147.0930 8.4763 84.5181 0 -932.8312424 3.034E-9 4.305E-6 0.5845519,0.3631093,-0.9476611,2.3312492,-0.5742541,2.7661962 C01 [X(C20H36O2)] 0.0059669 -0.2521635 0.075437 @ -0.000013655 -0.000011952 0.000000512 -0.000003315 0.000017321 -0.000003280 -0.000002782 -0.000000356 -0.000001421 -0.000000707 0.000000633 0.000000358 0.000001549 -0.000001886 -0.000000417 -0.000000686 -0.000000721 -0.000004925 0.000007337 0.000009800 0.000011678 -0.000001583 -0.000001196 -0.000001481 0.000001249 -0.000001543 -0.000000160 0.000001802 0.000009708 0.000004056 -0.000001803 -0.000000433 0.000001567 -0.000001253 0.000000581 -0.000008316 0.000000761 0.000001191 -0.000003747 0.000011622 0.000016422 -0.000006311 -0.000001099 -0.000028492 -0.000010513 -0.000001219 -0.000002007 0.000001449 -0.000001931 -0.000003949 -0.000002563 0.000004199 -0.000001997 0.000001979 0.000007775 -0.000005531 0.000003298 -0.000007834 0.000002341 -0.000004506 -0.000002626 -0.000001302 0.000003719 0.000000392 -0.000004150 -0.000000002 0.000000927 -0.000000963 0.000002512 -0.000000121 -0.000001829 -0.000000422 0.000000027 0.000001643 0.000001379 0.000000824 0.000001481 -0.000001130 0.000000348 0.000002456 0.000000524 -0.000000568 0.000001330 -0.000001578 0.000001552 0.000002423 0.000000482 0.000004609 0.000001626 0.000000824 -0.000000411 0.000000090 0.000002113 0.000000886 -0.000000747 0.000001904 -0.000001037 0.000001259 -0.000001907 -0.000001060 -0.000002387 0.000000131 0.000001059 0.000000206 0.000002119 -0.000002095 0.000000820 -0.000002101 -0.000000205 0.000000897 -0.000002184 -0.000003972 0.000003284 0.000000714 0.000005640 0.000000352 -0.000001421 0.000004036 0.000002328 0.000000847 -0.000000079 0.000002430 0.000002968 0.000000350 -0.000000205 0.000002420 -0.000000364 0.000000972 -0.000000263 0.000001501 -0.000000320 0.000000665 -0.000003644 -0.000005363 0.000001076 0.000000485 0.000001362 0.000001721 -0.000003200 0.000005777 0.000001511 0.000000463 0.000000031 0.000001388 0.000000624 -0.000002670 -0.000000670 0.000000637 0.000001096 0.000001504 -0.000000376 -0.000000640 -0.000000149 0.000000024 -0.000003758 0.000001470 -0.000000258 0.000001060 0.000000411 -0.000000861 -0.000003075 -0.000000194 0.000000593 -0.000000861 -0.000000850 0.000000540 -0.000000457 0.000000187 -0.000002594 -0.000000451 0.000000614 -0.000000477 -0.000001679 0.000002411 272.21279999999985 AuxInfo=1/0/N:22,21,20,19,18,17,16,13,9,5,3,4,8,10,11,12,6,14,15,7,1,2/CRV:3.2,4.2/rA:58OOCCCCCCCCCCCCCCCCC2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s2s6;s4;s5;s6;s8;s10;s9;s1s11;s2s12;s13;s16;s17;s18;s19;s20;s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000041961 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H36O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:22,21,20,19,18,17,16,13,9,5,3,4,8,10,11,12,6,14,15,7,1,2/CRV:3.2,4.2/rA:58OOCCCCCCCCCCCCCCCCC2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s2s6;s4;s5;s6;s8;s10;s9;s1s11;s2s12;s13;s16;s17;s18;s19;s20;s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20510.inp" -scrdir="/scratch/" chk=000041961-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 000041961 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 16 16 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 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000225 0.000050 0.092930 0.022681 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.694457e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1565.1541467896 292 672 292 86 86 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 C20H36O2 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 0 272.21279999999985 AuxInfo=1/0/N:22,21,20,19,18,17,16,13,9,5,3,4,8,10,11,12,6,14,15,7,1,2/CRV:3.2,4.2/rA:58OOCCCCCCCCCCCCCCCCC2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s2s6;s4;s5;s6;s8;s10;s9;s1s11;s2s12;s13;s16;s17;s18;s19;s20;s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1480695 0.0326898 0.0324116 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= 20910 NPrTT= 102948 LenC2= 12812 LenP2D= 38994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.13D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 251 251 252 252 252 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -932.319113555508 -932.489410462069 -0.170296906561 -932.822483678736 -0.333073216667 -932.824213184363 -0.001729505627 -932.830578042829 -0.006364858466 -932.830848810940 -0.000270768111 -932.830941585910 -0.000092774970 -932.830947242568 -0.000005656658 -932.831242953911 -0.000295711342 -932.831242934115 0.000000019796 -932.831243171064 -0.000000236950 -932.831243200694 -0.000000029630 -932.831243208176 -0.000000007481 -932.831243209194 -0.000000001019 -932.831243209174 0.000000000020 -932.831243209217 -0.000000000043 -932.831243209 16 9.277017585642e+02 -5.299108932277e+03 1.873421783714e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855221. IVT= 278458 IEndB= 278458 NGot= 939524096 MDV= 24245608 LenX= 24245608 LenY= 24159903 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= 42778 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= 939523220 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927593786. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 2.42D+02 5.64D+00. AX will form 174 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 174 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.22D+02 3.86D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 174 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 3.29D-01 5.38D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 173 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 4.68D-05 6.93D-04. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 70 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 3.19D-09 5.16D-06. 3 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 1.10D-13 2.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 768 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.712 10.594 190.742 -6.469 -2.076 181.242 378.491 30.871 319.622 -19.172 -7.435 308.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6113.400S Mon May 8 22:18:50 2017 -18.75618 -18.75390 -9.98252 -9.93195 -9.93164 -9.91422 -9.91068 -9.89114 -9.89088 -9.89040 -9.88987 -9.88978 -9.88897 -9.88820 -9.88751 -9.88647 -9.88573 -9.88560 -9.88551 -9.88470 -9.88469 -9.88432 -0.95238 -0.89625 -0.73371 -0.72648 -0.71845 -0.71278 -0.70456 -0.68832 -0.67400 -0.65032 -0.62693 -0.60140 -0.57612 -0.56820 -0.56068 -0.55121 -0.52774 -0.51560 -0.50918 -0.50815 -0.48670 -0.44612 -0.43671 -0.43017 -0.42999 -0.42349 -0.41063 -0.40010 -0.39970 -0.39839 -0.39513 -0.38506 -0.37571 -0.37265 -0.36860 -0.36138 -0.35478 -0.34768 -0.34503 -0.33706 -0.33347 -0.32473 -0.32069 -0.31806 -0.31636 -0.31037 -0.30804 -0.29997 -0.29644 -0.28969 -0.28779 -0.28468 -0.28235 -0.27848 -0.27618 -0.27596 -0.27227 -0.27070 -0.25673 -0.23808 -0.20975 -0.20797 -0.20680 -0.20408 0.02906 0.03400 0.06430 0.06999 0.08405 0.08652 0.08714 0.08937 0.09886 0.10014 0.10694 0.11156 0.11618 0.11761 0.11925 0.12084 0.12449 0.13630 0.13823 0.14051 0.14483 0.14639 0.15278 0.15427 0.15626 0.16062 0.16392 0.16612 0.17230 0.17280 0.17440 0.17468 0.17712 0.18170 0.18725 0.18779 0.19156 0.19468 0.19677 0.19867 0.19919 0.20085 0.20285 0.20677 0.20921 0.21147 0.21273 0.21642 0.21857 0.22278 0.22699 0.23427 0.23520 0.23758 0.24225 0.24817 0.25031 0.25065 0.26151 0.27123 0.27494 0.28348 0.28465 0.28624 0.29110 0.29387 0.29880 0.30447 0.30623 0.30682 0.30919 0.30962 0.31686 0.32060 0.32360 0.32877 0.33979 0.34208 0.35035 0.35637 0.36042 0.36502 0.37848 0.38296 0.38321 0.38796 0.39349 0.40159 0.40776 0.41506 0.42379 0.42931 0.42999 0.44741 0.44815 0.45999 0.46393 0.47618 0.47763 0.48151 0.48552 0.48996 0.49592 0.50656 0.51147 0.51429 0.52758 0.53859 0.54014 0.55383 0.56180 0.58454 0.59409 0.60499 0.61271 0.62538 0.65700 0.67289 0.73346 0.78184 0.81232 0.83617 0.85415 0.85669 0.87260 0.87478 0.88351 0.89744 0.90584 0.91190 0.91810 0.92531 0.94576 0.95590 0.96490 0.96713 0.96854 0.97385 0.98632 0.99105 1.00351 1.00677 1.01438 1.02075 1.02548 1.02876 1.03566 1.06753 1.07852 1.08231 1.09088 1.09289 1.10607 1.10948 1.11314 1.11844 1.12768 1.13500 1.13979 1.15207 1.16423 1.16939 1.17458 1.17845 1.17937 1.18432 1.18909 1.19294 1.21049 1.22346 1.22789 1.24235 1.29246 1.30237 1.31098 1.33828 1.34715 1.36882 1.40739 1.44351 1.48920 1.56555 1.70543 1.83498 22.39954 22.44754 22.49773 22.53277 22.55098 22.56694 22.57701 22.59227 22.59802 22.62099 22.63697 22.64946 22.65974 22.66938 22.67504 22.67747 22.68812 22.69480 22.69576 22.86465 41.53403 41.57648 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 O O 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 H H H H -0.281020 -0.249369 -0.385114 -0.381430 -0.385451 -0.425120 0.001322 -0.378704 -0.384532 -0.405681 -0.404423 -0.384970 -0.386304 -0.248767 -0.308278 -0.369556 -0.377067 -0.471983 -0.039226 -0.019075 -0.455502 -0.661923 0.194202 0.193469 0.195447 0.195157 0.194627 0.194057 0.216268 0.201371 0.205969 0.192037 0.190647 0.193266 0.194005 0.222493 0.213399 0.206155 0.207587 0.206192 0.198700 0.195815 0.195351 0.211007 0.185514 0.213362 0.200629 0.192346 0.192143 0.211495 0.211611 0.227778 0.227813 0.230512 0.230383 0.224553 0.212457 0.224357 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C C C C C C C C C C C -0.281020 -0.249369 0.002556 0.009175 0.003232 -0.007481 0.207291 0.003981 0.002739 0.030210 0.009318 0.019922 0.004863 0.147753 0.105713 0.014933 0.046039 -0.016392 -0.039226 -0.019075 0.005393 -0.000555 0.00000 8.36394195e-03 2.61091791e-01 -3.32737134e-02 3.04711511e+02 1.05941307e+01 1.90741897e+02 -6.46891165e+00 -2.07631769e+00 1.81241517e+02 -17.9664 -12.5964 -2.7422 -0.0021 0.0009 0.0017 2.6636 8.8321 14.1294 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 -12.6112 -5.9414 13.7374 21.5019 23.4627 37.4712 41.5505 50.3380 65.4964 70.9084 85.8252 100.5344 101.7550 119.0187 125.4273 131.2797 141.0411 146.9192 155.8364 157.6118 188.4931 203.7642 220.2129 251.7165 271.1376 290.0207 308.4237 326.7307 359.1665 378.7287 412.2447 423.7133 449.4924 475.2502 491.2255 505.5378 525.9937 544.4646 667.5366 718.1306 721.0300 728.2849 729.5565 743.5357 766.8906 769.2258 778.6094 796.2759 807.9547 846.9304 855.7151 866.5827 878.2768 912.8453 936.2067 953.0594 966.2980 971.3851 983.4037 992.0470 1004.8107 1014.7731 1021.0857 1025.8462 1037.7498 1052.2989 1052.6005 1062.7685 1069.5522 1078.1113 1080.1697 1081.4093 1082.1336 1104.2001 1106.8746 1110.3258 1123.5841 1151.0413 1165.7714 1171.3988 1182.0748 1190.8586 1198.6960 1216.8242 1228.0245 1243.2390 1252.6759 1253.3034 1255.0323 1264.5167 1270.2962 1275.1147 1277.2349 1279.9861 1286.0527 1286.6765 1294.6556 1296.3603 1300.2178 1310.5735 1318.0397 1325.7967 1330.5570 1341.8698 1343.4767 1347.0811 1351.0056 1352.6220 1354.6483 1357.5266 1363.3454 1385.9566 1386.7735 1443.9127 1453.1875 1455.2573 1457.4431 1458.1937 1458.7462 1461.6342 1463.0798 1464.1613 1467.1340 1471.6930 1472.4239 1473.8111 1477.7175 1482.9929 1484.6513 1486.5112 1494.2004 2276.3065 2932.6903 2947.3852 2948.1584 2949.4965 2951.4456 2953.4256 2957.5640 2959.2214 2964.0532 2972.5511 2975.5543 2980.7785 2982.0271 2983.9462 2984.2263 2985.5359 2986.0169 2987.5011 2990.6280 2995.6449 2998.0253 3000.8055 3002.3710 3005.6891 3012.6860 3016.6187 3026.7600 3038.7453 3040.4405 3052.7543 3054.8632 3056.2340 3070.5408 3080.4150 3085.7669 3096.1465 3.0170 3.1638 3.8206 2.7014 3.5183 2.3128 3.0209 2.6514 3.5987 1.9810 2.4529 2.3568 3.0201 2.5977 2.5088 2.6717 3.1002 2.1640 2.1048 2.7025 2.3845 2.3541 2.7951 2.9039 2.2929 3.4216 2.4401 2.7963 2.4770 3.6824 3.4999 3.8446 3.7627 3.4991 3.1883 2.3276 4.1045 3.5788 3.2119 1.0598 1.0694 1.0940 3.2388 1.1193 2.2305 1.5312 1.1725 1.8401 1.2129 2.8244 1.2698 2.2883 2.3625 1.2536 1.6631 2.7207 3.8408 1.3589 4.5207 4.7135 2.6785 3.4012 1.1390 2.8180 3.9120 2.9180 2.2351 2.0115 2.7998 2.2853 2.1943 1.8279 1.8118 3.3094 1.3231 2.0982 2.3236 1.4125 2.5253 1.2879 1.4771 1.6412 1.2487 1.4435 1.2986 1.3295 1.2413 1.1477 1.2982 1.2227 1.2181 1.1090 1.0385 1.3000 1.1000 1.0980 1.1007 1.1190 1.2928 1.3627 1.5159 1.2793 1.3520 1.3919 1.4731 1.5015 1.4474 1.6360 1.6408 1.6388 1.2810 1.4767 1.1956 1.0918 1.0888 1.0807 1.0855 1.0755 1.0722 1.0626 1.0783 1.0736 1.0820 1.0936 1.0418 1.0905 1.0981 1.0991 1.0564 1.0999 1.0879 11.6963 1.0613 1.0588 1.0588 1.0589 1.0593 1.0595 1.0582 1.0591 1.0584 1.0586 1.0660 1.0597 1.0964 1.0592 1.0803 1.0976 1.0595 1.0353 1.0995 1.0609 1.1004 1.1003 1.0993 1.0689 1.1048 1.1006 1.1055 1.1051 1.1004 1.1048 1.1045 1.1012 1.1025 1.1005 1.1001 1.1013 0.0003 0.0001 0.0004 0.0007 0.0011 0.0019 0.0031 0.0040 0.0091 0.0059 0.0106 0.0140 0.0184 0.0217 0.0233 0.0271 0.0363 0.0275 0.0301 0.0396 0.0499 0.0576 0.0799 0.1084 0.0993 0.1696 0.1368 0.1759 0.1883 0.3112 0.3504 0.4067 0.4479 0.4656 0.4533 0.3505 0.6691 0.6251 0.8433 0.3220 0.3276 0.3419 1.0157 0.3646 0.7729 0.5338 0.4188 0.6874 0.4665 1.1936 0.5478 1.0125 1.0737 0.6155 0.8588 1.4560 2.1130 0.7555 2.5759 2.7331 1.5934 2.0636 0.6997 1.7472 2.4822 1.9038 1.4591 1.3386 1.8871 1.5650 1.5084 1.2595 1.2501 2.3774 0.9551 1.5240 1.7283 1.1026 2.0220 1.0412 1.2161 1.3713 1.0571 1.2593 1.1538 1.2107 1.1476 1.0622 1.2048 1.1519 1.1581 1.0623 0.9982 1.2549 1.0719 1.0710 1.0869 1.1080 1.2876 1.3790 1.5516 1.3249 1.4103 1.4767 1.5666 1.6053 1.5565 1.7636 1.7740 1.7794 1.4028 1.6712 1.3547 1.3411 1.3547 1.3484 1.3585 1.3474 1.3442 1.3375 1.3599 1.3560 1.3722 1.3955 1.3307 1.3956 1.4128 1.4242 1.3719 1.4319 1.4310 35.7075 5.3778 5.4190 5.4220 5.4277 5.4366 5.4453 5.4539 5.4644 5.4789 5.5114 5.5611 5.5475 5.7442 5.5565 5.6682 5.7641 5.5661 5.4440 5.7937 5.6094 5.8274 5.8375 5.8387 5.6898 5.9078 5.9009 5.9669 6.0123 5.9933 6.0664 6.0732 6.0601 6.1242 6.1528 6.1716 6.2200 0.0304 0.0027 0.0066 0.0133 0.0318 0.3503 0.2116 0.0161 0.5124 0.0363 0.0782 1.6028 2.3590 0.0283 0.3143 0.1932 1.2993 0.2491 0.4327 3.7459 5.9418 6.2985 1.6430 2.1176 6.4306 5.3278 3.5027 2.7660 0.3369 5.3447 5.9315 2.5380 1.6823 2.2590 1.6293 1.4913 2.1438 3.7253 1.0991 16.8643 1.4868 5.3335 0.3670 0.2526 18.9656 7.1937 6.7192 19.4632 0.0325 15.2361 0.5930 12.7293 57.6529 0.3002 30.3644 1.0978 115.0480 16.9200 39.1452 16.1145 38.5337 0.8278 0.5817 49.6343 15.1592 17.8430 17.4637 5.4853 11.2380 1.6298 1.3473 0.6007 1.9084 5.5483 0.3292 27.1296 21.9286 1.9739 0.2679 6.6038 22.3584 2.2365 25.0086 0.2915 0.2734 0.5385 6.5155 0.6878 0.8507 0.4147 8.9427 1.6946 0.2381 1.1427 0.0832 0.0134 0.2475 0.0677 17.6903 16.4408 13.8060 2.1138 14.5430 0.2005 1.1026 9.3924 0.8355 0.4047 0.3634 0.3021 1.2171 1.4140 9.1736 7.4352 11.7073 1.2358 6.3961 0.0392 0.3916 0.0628 0.0984 5.6035 0.5177 0.0652 11.9587 11.2236 1.4440 0.6434 8.8050 26.7841 11.7087 0.8346 43.6642 1.7302 0.1100 0.5568 1.0766 4.3211 24.4871 3.7134 207.4208 39.7564 43.3615 40.5264 0.3083 53.2020 29.4411 0.1308 48.3802 44.1744 2.8434 44.5054 1.3697 15.5537 17.8809 54.1101 0.9481 13.0428 0.0817 94.2456 33.1219 95.1258 137.2141 92.6337 42.2768 51.2365 51.1379 39.6838 8 8 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 1 1 1 1 -0.01 -0.06 -0.01 0.03 0.09 0.10 0.00 -0.03 -0.04 -0.01 -0.02 0.01 -0.01 0.00 0.01 -0.02 -0.08 0.04 -0.01 -0.03 0.08 0.00 -0.03 -0.01 0.00 -0.04 -0.06 0.02 -0.02 -0.07 -0.01 -0.04 0.00 0.07 0.11 -0.04 -0.01 0.00 0.00 0.00 -0.04 0.01 0.08 0.14 0.00 0.00 -0.05 -0.09 -0.01 0.00 -0.01 0.00 -0.06 -0.12 0.00 -0.01 -0.05 -0.01 0.03 0.01 -0.01 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