Gaussian 09 GINC-KIMIK2029 CBGUSER 000151430 EM64L-G09RevD.01 2-Sep-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 264.19079999999985 0 1 AuxInfo=1/0/N:14,16,20,11,18,10,13,19,8,17,21,15,6,4,9,12,7,5,3,1,2/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,21.1/rA:43OO1OCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s4;s6;s2s5;s10s12;s5;s7;s11;s15s16;s15;s17;s18;s3s19s20;s4;s6;s7;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s16;s1;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1033.inp" -scrdir="/scratch/" chk=000151430.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 000151430 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 16 16 16 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 15.9949146 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 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 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 (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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 9 39 12 21 43 5 6 10 22 8 12 14 7 11 23 9 15 24 9 25 26 27 13 28 29 16 30 31 13 32 33 34 35 36 17 18 17 37 38 19 20 40 21 41 21 42 1.4308 0.9699 1.2237 1.3608 0.9726 1.5392 1.5282 1.5252 1.1041 1.5214 1.5181 1.5387 1.5586 1.5399 1.0988 1.558 1.5297 1.1013 1.5413 1.099 1.0978 1.0956 1.5353 1.0945 1.0954 1.5317 1.0982 1.0979 1.5191 1.0938 1.092 1.0954 1.0968 1.0932 1.4115 1.4026 1.5052 1.097 1.098 1.4026 1.3973 1.0849 1.392 1.0878 1.3904 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 21 5 5 5 6 6 10 4 4 4 8 8 12 4 4 4 7 7 11 6 6 6 9 9 15 5 5 5 9 9 25 1 1 1 7 7 8 4 4 4 13 13 28 6 6 6 16 16 30 2 2 5 10 10 10 12 12 32 5 5 5 34 34 35 7 7 17 11 11 11 17 17 37 15 15 16 15 15 20 17 17 21 18 18 21 3 3 19 1 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 39 43 6 10 22 10 22 22 8 12 14 12 14 14 7 11 23 11 23 23 9 15 24 15 24 24 9 25 26 25 26 26 7 8 27 8 27 27 13 28 29 28 29 29 16 30 31 30 31 31 5 13 13 12 32 33 32 33 33 34 35 36 35 36 36 17 18 18 17 37 38 37 38 38 16 19 19 20 40 40 21 41 41 21 42 42 19 20 20 110.026 108.9362 112.0292 104.2266 108.4519 119.51 106.4712 105.6234 107.1863 98.403 116.0423 116.5378 111.5868 106.7366 109.7436 111.1295 109.1287 111.3402 108.7158 106.6872 113.2603 106.8167 108.4506 115.5409 106.6038 105.7397 111.1903 110.7056 111.0258 109.6502 109.5555 104.5036 108.5682 107.3368 107.199 114.4848 110.4095 108.5581 102.7349 112.6942 111.623 111.0887 111.0398 107.6821 115.2535 108.3166 110.6879 108.9859 107.8372 105.2907 124.7159 123.8879 111.3808 102.9665 111.108 111.6329 108.8332 111.0886 110.926 112.3796 110.1752 112.8655 106.3447 107.4246 107.3093 117.5988 123.9678 118.4314 114.8775 108.4974 108.9906 110.413 107.3623 106.3544 120.1357 120.2227 119.5423 120.8964 121.9686 117.1263 120.4233 119.6787 119.8978 120.2618 119.4714 120.2668 120.1318 120.1094 119.7585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 43 43 6 6 6 10 10 10 22 22 22 5 5 5 10 10 10 22 22 22 5 5 5 6 6 6 22 22 22 4 4 4 12 12 12 14 14 14 4 4 8 8 14 14 4 4 4 8 8 8 12 12 12 4 4 4 11 11 11 23 23 23 4 4 4 7 7 7 23 23 23 6 6 6 15 15 15 24 24 24 6 6 9 9 24 24 5 5 5 25 25 25 26 26 26 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 2 2 2 5 5 5 7 7 18 18 7 7 17 17 11 11 37 37 38 38 15 15 16 16 15 15 40 40 17 17 41 41 18 18 42 42 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 27 19 20 8 12 14 8 12 14 8 12 14 7 11 23 7 11 23 7 11 23 13 28 29 13 28 29 13 28 29 9 25 26 9 25 26 9 25 26 2 13 2 13 2 13 34 35 36 34 35 36 34 35 36 9 15 24 9 15 24 9 15 24 16 30 31 16 30 31 16 30 31 1 8 27 1 8 27 1 8 27 17 18 17 18 17 18 1 7 27 1 7 27 1 7 27 12 32 33 12 32 33 12 32 33 17 37 38 17 37 38 17 37 38 10 32 33 10 32 33 16 19 16 19 20 40 20 40 15 19 15 19 15 19 21 41 21 41 21 42 21 42 3 20 3 20 3 19 3 19 28.7478 153.0032 -90.5321 -0.0757 -179.8717 -66.0078 172.765 59.4258 163.3928 42.1656 -71.1737 51.2147 -70.0125 176.6482 58.9637 -177.4491 -60.0699 -178.7838 -55.1966 62.1825 -59.4399 64.1473 -178.4736 -44.2528 -163.88 74.7935 -170.2772 70.0956 -51.2309 69.9488 -49.6784 -171.0048 59.6709 -62.4767 -178.0789 168.6632 46.5155 -69.0867 -68.3968 169.4555 53.8533 155.6091 -25.7707 41.5528 -139.827 -83.8701 94.7501 60.3596 178.7532 -61.3154 -176.4779 -58.0843 61.8472 -48.109 70.2846 -169.7839 -46.3169 -174.6462 71.8019 -169.7805 61.8901 -51.6618 72.9705 -55.3588 -168.9107 -155.7675 81.8842 -33.0734 -33.0971 -155.4453 89.597 85.3767 -36.9715 -151.9292 163.2952 43.4015 -79.4587 -73.0343 167.0719 44.2118 44.109 -75.7848 161.355 -44.682 135.8427 -171.6707 8.8541 70.7023 -108.773 -171.129 -50.5507 73.3046 -48.3714 72.207 -163.9378 65.7732 -173.6484 -49.7932 26.4764 -89.8811 145.7197 147.213 30.8554 -93.5438 -92.9766 150.6658 26.2667 -14.0934 -138.1861 106.4009 107.8957 -16.197 -131.61 -138.2958 97.6115 -17.8015 178.6002 -63.4311 58.9796 -0.0335 117.9351 -119.6542 -2.7243 -179.0842 176.7808 0.4209 179.7142 -1.3826 0.243 179.1462 34.1942 -149.4211 157.2678 -26.3475 -87.192 89.1927 -0.8886 178.9613 -177.2701 2.5798 -0.4508 179.463 -179.4055 0.5084 -179.1155 0.6812 1.035 -179.1683 179.7821 -0.0147 -0.1311 -179.9278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 13089 LenP2D= 42518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.96D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00256 0.00313 0.00498 0.00634 0.00646 0.00913 0.01134 0.01226 0.01471 0.01588 0.01844 0.02101 0.02123 0.02167 0.02170 0.02198 0.02209 0.02211 0.02301 0.02609 0.02918 0.03271 0.03589 0.03770 0.03997 0.04174 0.04271 0.04422 0.04623 0.04680 0.04952 0.05027 0.05201 0.05279 0.05300 0.05468 0.05623 0.05655 0.05724 0.05849 0.06096 0.06264 0.06724 0.07212 0.07609 0.07765 0.07945 0.08484 0.08519 0.08633 0.09046 0.09381 0.10645 0.11724 0.12976 0.13601 0.14871 0.15506 0.15896 0.15997 0.16005 0.16052 0.16057 0.16086 0.16362 0.16723 0.17294 0.18475 0.19458 0.20159 0.21534 0.22105 0.22364 0.22520 0.23446 0.24784 0.25008 0.25068 0.26474 0.26853 0.27380 0.27529 0.28111 0.28430 0.28660 0.29074 0.29276 0.29845 0.30170 0.30602 0.31309 0.33256 0.33617 0.33813 0.33842 0.33896 0.33919 0.33940 0.34013 0.34047 0.34096 0.34181 0.34211 0.34254 0.34368 0.34422 0.34541 0.34625 0.35107 0.35220 0.35495 0.39234 0.39889 0.41847 0.44612 0.45805 0.46628 0.47402 0.51355 0.52864 0.53559 0.93570 RFO step: Lambda=-1.54540535D-07. 1 2 3 0.00101927 0.00000257 0.00000000 0.00000525 0.00000471 0.00000471 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 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 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 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-0.86062 1.23815 -0.87288 -2.97384 1.01583 -1.06612 -3.13983 3.00308 0.92113 -1.15258 -1.18921 3.01202 0.93832 2.69808 -0.45335 0.63105 -2.52038 -1.51989 1.61186 1.03069 3.11501 -1.08125 -3.08931 -1.00499 1.08193 -0.87994 1.20438 -2.99188 -0.83343 -3.07092 1.18847 -3.00126 1.04443 -0.97937 1.22693 -1.01056 -3.03436 -2.41546 1.73273 -0.29825 -0.28928 -2.42428 1.82793 1.75671 -0.37829 -2.40927 2.87041 0.81553 -1.32076 -1.23504 2.99327 0.85698 0.83677 -1.21811 2.92879 -0.90825 2.18034 3.13036 -0.06423 1.09127 -2.10333 -3.00135 -0.89235 1.23880 -0.89808 1.21092 -2.94111 1.13043 -3.04375 -0.91261 0.41604 -1.62213 2.54692 2.53221 0.49405 -1.62009 -1.65462 2.59040 0.47627 -0.62027 -2.79071 1.47066 1.51229 -0.65814 -2.67996 -2.75058 1.36217 -0.65964 -3.12491 -1.04154 0.98080 0.02638 2.10975 -2.15109 -0.03169 3.10813 -3.12404 0.01578 -3.10772 0.00435 -0.02046 3.09162 0.82561 -2.31416 2.98525 -0.15452 -1.26078 1.88263 0.00072 -3.13784 3.14043 0.00187 0.00839 -3.13888 -3.10451 0.03140 3.13582 -0.01314 -0.00882 3.12541 -3.13990 0.00863 0.00722 -3.12743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000014 0.007284 0.001019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.419292e-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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 9 39 12 21 43 5 6 10 22 8 12 14 7 11 23 9 15 24 9 25 26 27 13 28 29 16 30 31 13 32 33 34 35 36 17 18 17 37 38 19 20 40 21 41 21 42 1.4786 0.9919 1.2533 1.4078 0.9892 1.5594 1.5379 1.552 1.1159 1.5402 1.5424 1.5644 1.5751 1.5641 1.1083 1.5525 1.5288 1.1144 1.5435 1.107 1.1043 1.1118 1.5563 1.1037 1.106 1.5626 1.1054 1.1078 1.5478 1.1075 1.1048 1.1048 1.1045 1.1033 1.4247 1.4172 1.5166 1.1053 1.1099 1.4111 1.4111 1.0964 1.416 1.0991 1.4113 1.0938 -DE/DX = 0.0001|-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 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 9 21 5 5 5 6 6 10 4 4 4 8 8 12 4 4 4 7 7 11 6 6 6 9 9 15 5 5 5 9 9 25 1 1 1 7 7 8 4 4 4 13 13 28 6 6 6 16 16 30 2 2 5 10 10 10 12 12 32 5 5 5 34 34 35 7 7 17 11 11 11 17 17 37 15 15 16 15 15 20 17 17 21 18 18 21 3 3 19 1 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 39 43 6 10 22 10 22 22 8 12 14 12 14 14 7 11 23 11 23 23 9 15 24 15 24 24 9 25 26 25 26 26 7 8 27 8 27 27 13 28 29 28 29 29 16 30 31 30 31 31 5 13 13 12 32 33 32 33 33 34 35 36 35 36 36 17 18 18 17 37 38 37 38 38 16 19 19 20 40 40 21 41 41 21 42 42 19 20 20 108.93 110.8235 112.3776 104.1394 105.8859 120.6579 106.3727 106.4286 109.3738 101.1578 113.6538 116.4666 111.2001 104.7061 108.7127 112.7836 109.2238 110.3775 107.3795 108.2162 114.8548 107.4921 106.3438 114.1237 105.1481 108.4286 110.3971 110.1231 111.6962 108.0878 109.3507 107.0648 110.4077 104.949 109.2019 113.838 108.8874 109.4377 102.5536 112.7167 111.0103 112.2797 111.0484 107.2827 113.9005 109.0295 109.53 109.2854 108.1904 106.654 126.4455 125.3151 108.237 105.7743 111.5525 114.7376 107.6763 110.5075 106.4405 112.3279 109.1152 111.8172 107.7649 107.5223 108.1284 115.9042 125.3884 118.6399 112.2387 110.0582 108.1779 111.1495 108.6132 106.3744 116.8584 120.3828 122.7588 121.3108 120.7872 117.8811 119.9832 119.7118 120.3048 119.3451 121.5869 119.0672 122.7696 116.9032 120.326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 43 43 6 6 6 10 10 10 22 22 22 5 5 5 10 10 10 22 22 22 5 5 5 6 6 6 22 22 22 4 4 4 12 12 12 14 14 14 4 4 8 8 14 14 4 4 4 8 8 8 12 12 12 4 4 4 11 11 11 23 23 23 4 4 4 7 7 7 23 23 23 6 6 6 15 15 15 24 24 24 6 6 9 9 24 24 5 5 5 25 25 25 26 26 26 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 2 2 2 5 5 5 7 7 18 18 7 7 17 17 11 11 37 37 38 38 15 15 16 16 15 15 40 40 17 17 41 41 18 18 42 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 8 27 19 20 8 12 14 8 12 14 8 12 14 7 11 23 7 11 23 7 11 23 13 28 29 13 28 29 13 28 29 9 25 26 9 25 26 9 25 26 2 13 2 13 2 13 34 35 36 34 35 36 34 35 36 9 15 24 9 15 24 9 15 24 16 30 31 16 30 31 16 30 31 1 8 27 1 8 27 1 8 27 17 18 17 18 17 18 1 7 27 1 7 27 1 7 27 12 32 33 12 32 33 12 32 33 17 37 38 17 37 38 17 37 38 10 32 33 10 32 33 16 19 16 19 20 40 20 40 15 19 15 19 15 19 21 41 21 41 21 42 21 42 3 20 3 20 3 19 3 48.992 172.0618 -70.6983 -0.3192 -179.9102 -63.2022 173.3699 61.7235 164.5467 41.1188 -70.5276 52.5268 -70.9012 177.4525 56.0815 178.8348 -60.7976 179.5272 -57.7194 62.6481 -59.3535 63.3999 -176.2325 -40.6884 -161.6392 77.9762 -167.969 71.0802 -49.3044 70.939 -50.0119 -170.3964 58.1987 -61.0776 -179.9031 172.0402 52.7639 -66.0615 -68.14 172.5837 53.7583 154.5477 -25.9972 36.1294 -144.4154 -87.1219 92.3332 58.9864 178.421 -62.0112 -177.0727 -57.6381 61.9297 -50.4873 68.9473 -171.4849 -47.7368 -175.9253 68.1095 -171.9296 59.8818 -56.0834 70.3159 -57.8727 -173.8379 -138.4908 99.1667 -17.193 -16.6729 -139.0153 104.625 100.5655 -21.7769 -138.1366 164.413 46.6837 -75.7071 -70.8092 171.4616 49.0708 47.8812 -69.848 167.7612 -52.0159 124.9417 179.3754 -3.6671 62.5665 -120.4759 -171.9252 -51.0917 70.996 -51.4222 69.4113 -168.5011 64.8027 -174.3638 -52.2761 23.8167 -92.9792 145.8882 145.0676 28.2716 -92.861 -94.8211 148.3829 27.2503 -35.4292 -159.78 84.3857 86.7725 -37.5783 -153.4126 -157.4689 78.1803 -37.654 -178.9976 -59.613 56.2577 1.5396 120.9242 -123.2051 -1.8316 178.0887 -179.0057 0.9147 -178.0712 0.2292 -1.1895 177.1108 47.2511 -132.6672 170.9947 -8.9236 -72.3099 107.7718 0.0461 -179.7806 179.9616 0.1349 0.4892 -179.834 -177.859 1.8178 179.656 -0.7666 -0.5184 179.059 -179.8965 0.5019 0.4185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 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4.717558 5.556903 5.630642 0.000000 6.189123 4.209251 8.804232 2.205203 2.851069 2.915953 4.354684 4.311543 4.773671 1.106040 3.480283 3.029873 2.209527 2.878397 5.330139 5.022569 5.602064 6.308948 6.755901 7.360344 7.553954 3.085014 2.785446 4.838252 4.774831 5.029014 4.893553 1.779582 0.000000 5.909059 6.670577 6.203852 3.150450 4.498967 2.189941 3.423109 5.223628 4.749815 3.379844 1.105437 5.431795 4.919091 4.810270 3.582052 2.191926 3.025290 4.780652 3.946957 5.421791 5.070875 3.611001 2.305313 3.771319 5.516162 6.229345 4.986813 3.163268 3.316236 0.000000 5.475609 5.986029 7.107820 2.583171 4.118963 2.198175 3.195854 4.692019 4.503757 2.974618 1.107776 4.819697 4.288554 4.982631 3.856608 2.179328 3.459660 5.250245 4.659058 6.116358 5.866405 2.471250 3.006322 3.028741 4.632653 5.783665 5.109786 2.528993 3.488950 1.775123 0.000000 6.474589 2.805809 10.806968 2.968280 3.232677 4.456135 5.367742 4.317023 5.460299 2.217044 5.004081 2.159483 1.107546 4.235235 6.780672 6.355187 7.190171 7.879342 8.553710 9.146135 9.440758 2.815125 4.973818 5.293206 4.142086 4.911583 6.031412 2.433800 3.083719 5.380025 4.419481 0.000000 7.000807 2.830770 10.985703 3.371858 3.274388 4.738127 5.833728 4.679172 5.781470 2.254282 5.478491 2.194164 1.104788 3.590149 7.131397 6.974259 7.620283 8.069158 8.901094 9.294038 9.664206 3.777609 4.861608 6.085437 4.904124 5.087394 6.040984 2.844603 2.463187 5.578845 5.162499 1.771954 0.000000 5.504304 3.468751 8.905769 2.896814 2.231912 3.522850 4.408680 3.534897 4.107983 2.774759 4.764754 2.640863 2.945505 1.104833 5.379142 6.079607 6.139522 5.926963 7.243824 7.070063 7.658048 3.900649 3.047759 5.159713 4.382257 3.801640 3.846524 3.827248 2.269053 4.774223 5.088510 4.039791 3.005709 0.000000 4.624027 3.076393 9.045623 3.552624 2.190698 4.134598 4.397910 2.777204 3.486584 4.011337 5.634123 2.751003 3.830913 1.104521 5.409100 6.700892 6.495317 5.672599 7.600476 6.913648 7.783469 4.331678 3.796477 5.133290 3.758625 2.539811 3.101824 5.110481 3.853760 5.901396 6.014510 4.774903 4.046774 1.784737 0.000000 4.187682 4.255192 7.402393 2.911477 2.224327 2.849163 3.242367 2.852246 2.803852 3.590689 4.294619 3.448972 4.119752 1.103275 3.966133 5.266593 4.940648 4.270387 5.955394 5.417353 6.160566 3.885244 2.213944 4.201294 3.890021 3.143171 2.242565 4.569850 3.265337 4.454446 4.918044 5.095734 4.525026 1.780971 1.787597 0.000000 6.094776 8.272554 5.069700 4.730026 6.055767 3.541373 3.870003 6.257263 5.420090 5.381202 2.201793 7.118966 6.798777 6.627024 3.437237 1.105279 2.175124 4.611579 2.688948 4.885701 4.097505 4.741592 3.975682 3.791802 6.302628 7.301420 5.834727 5.039700 5.584754 2.402203 2.640142 7.035280 7.633348 6.859681 7.638942 6.144702 0.000000 4.789388 7.294799 5.599929 4.023088 5.225667 3.053851 2.885013 5.115625 4.355683 5.019351 2.180715 6.267645 6.193503 6.118008 2.869123 1.109894 2.146231 4.182093 3.196323 4.814394 4.412239 3.714944 3.869220 2.374731 4.942042 6.164070 5.040032 4.805070 5.512963 3.056003 2.354921 6.302757 7.177995 6.561767 7.026708 5.775354 1.773464 0.000000 0.991913 6.329443 5.946744 4.759563 4.520617 4.132145 2.586438 3.272491 2.030202 6.301261 5.078943 5.842600 6.826772 5.083528 2.723899 4.775251 3.969881 2.590739 4.813641 3.757499 4.722427 4.715871 4.498424 2.692731 3.427918 3.601243 2.454225 6.875992 6.685266 5.930751 5.633954 7.225480 7.747980 6.103151 5.331391 4.633692 5.804022 4.576326 0.000000 2.747035 7.079793 4.555416 5.078428 4.892572 4.037740 2.879833 4.137421 2.649295 6.445989 4.973096 6.409664 7.243751 4.825562 2.191144 4.695069 3.447492 1.096429 3.913412 2.154170 3.417067 5.469422 3.865775 3.631309 4.761607 4.441677 2.166300 7.079631 6.470117 5.478501 5.860941 7.898749 8.004942 5.712929 5.149952 3.971412 5.581008 4.987223 2.194569 0.000000 6.442302 9.765753 2.742595 6.342920 7.340339 4.866200 4.680082 7.266592 6.015445 7.214469 4.072052 8.668571 8.628895 7.594147 3.454165 2.794938 2.176359 3.916839 1.099055 3.448928 2.187094 6.530720 4.929144 4.872279 7.499466 8.148893 6.127257 7.117746 7.219248 4.120832 4.866778 9.039467 9.429988 7.964583 8.483350 6.812735 2.458471 3.419266 5.824507 5.012271 0.000000 5.044902 9.490652 2.597021 7.079783 7.177439 5.743103 4.805173 6.578831 5.058239 8.322056 6.173918 8.718905 9.358524 6.973318 3.462842 5.442983 3.927390 2.191906 3.436201 1.093770 2.165192 7.488760 5.437790 5.438907 7.144366 6.936761 4.591537 8.792335 8.208126 6.441981 7.181496 10.024991 10.090098 7.693322 7.381001 5.974093 5.958721 5.888334 4.236485 2.497217 4.342199 0.000000 7.428163 11.386540 0.989223 8.188100 8.910385 6.657028 6.207377 8.658952 7.216352 9.153432 6.202450 10.364973 10.522091 8.906827 4.717054 5.025078 3.940203 4.419514 2.539798 3.242952 1.987576 8.486188 6.484923 6.563930 9.027984 9.358296 7.063028 9.216649 9.028636 6.189357 7.111379 11.049760 11.276139 9.356094 9.645279 7.956169 4.832515 5.589373 6.624723 5.362888 2.380323 3.568668 0.000000 0.7006358 0.1770120 0.1552445 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= 244 244 245 245 245 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 13054 LenP2D= 42285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.60D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 245 245 245 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -923.133840467644 -923.225951277046 -0.092110809402 -923.482945428873 -0.256994151827 -923.501603937748 -0.018658508875 -923.559118054453 -0.057514116705 -923.560874272971 -0.001756218518 -923.560957828166 -0.000083555194 -923.560998247490 -0.000040419324 -923.561001863556 -0.000003616066 -923.561052732092 -0.000050868536 -923.561053249573 -0.000000517481 -923.561053121056 0.000000128517 -923.561053462852 -0.000000341796 -923.561053479032 -0.000000016180 -923.561053479982 -0.000000000950 -923.561053480181 -0.000000000199 -923.561053480187 -0.000000000006 -923.561053480 17 9.202078407221e+02 -5.644166211722e+03 2.054623233564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09096381e+00 2.20168489e+00 -1.47050372e-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 8 8 8 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 0.010884610 -0.025611642 0.016259042 0.036543132 -0.033574199 0.005955228 -0.028367846 -0.013508027 -0.010090381 -0.015455255 0.005250904 -0.008402820 -0.005447065 0.006069322 0.010467616 0.002783967 0.005045644 0.006107032 0.000681651 0.005142871 -0.013270566 0.002651906 -0.009900350 0.002425928 0.000621072 0.016670798 -0.003457253 -0.001325672 0.013896972 0.002358319 0.005940649 0.004240261 -0.001171997 -0.006488570 0.005649755 -0.005509866 -0.012113891 0.003719352 -0.006967615 0.000724328 0.001599630 -0.005594486 0.010343464 -0.004405071 0.001740843 -0.004838078 0.000674770 0.000211135 -0.002435532 0.005383174 0.001509504 -0.001443657 -0.001908141 -0.001207460 0.011519884 0.005924363 0.002870388 -0.002901808 -0.017449015 -0.004699831 0.013956280 0.001156953 0.004143731 0.001352022 -0.004562570 0.006250922 -0.001846269 -0.003530372 -0.006117250 0.006725534 0.001603937 0.008335286 -0.001593392 0.003086137 0.005746866 -0.000437383 -0.005601714 -0.003085776 -0.003008122 0.002532952 -0.011940835 -0.002911354 0.006160204 0.001309778 -0.001708225 0.001564428 -0.006334601 0.001968490 0.002943870 -0.004255261 0.006171495 -0.000691484 0.005030920 0.006540653 0.002360963 0.004386928 0.010291692 0.000849476 -0.000341982 0.001735545 0.005800074 -0.003704146 0.002871614 -0.005052453 0.001098694 -0.006571798 0.000002644 -0.000726167 -0.005709515 0.003714454 0.000246960 -0.000706912 0.000735190 0.007329242 -0.016528402 0.001458774 0.005554973 0.005073313 -0.005578819 -0.000912405 -0.002810026 0.007875955 0.000314906 -0.004892956 -0.002579801 -0.001836397 -0.009839568 0.012839829 -0.000027144 0.036543132 0.008416295 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.579694301487 -923.579710047601 -0.000015746115 -923.579709908025 0.000000139577 -923.579710129262 -0.000000221237 -923.579710145816 -0.000000016554 -923.579710150141 -0.000000004325 -923.579710150691 -0.000000000549 -923.579710150756 -0.000000000065 -923.579710150709 0.000000000047 -923.579710151 9 9.189480072235e+02 -5.607514729839e+03 2.037100402797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 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 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 -18.796590 -18.756677 -18.753598 -9.985118 -9.971997 -9.950801 -9.920089 -9.919986 -9.913518 -9.913411 -9.913050 -9.913025 -9.912949 -9.910351 -9.909960 -9.908508 -9.907290 -9.906010 -9.905402 -9.897054 -9.892062 -0.973736 -0.952046 -0.921960 -0.801171 -0.785938 -0.743168 -0.719495 -0.700820 -0.683303 -0.666208 -0.648744 -0.625816 -0.598453 -0.589894 -0.565048 -0.555918 -0.526586 -0.519383 -0.503399 -0.483394 -0.473489 -0.449553 -0.441154 -0.437136 -0.424752 -0.422613 -0.402806 -0.398877 -0.394557 -0.388864 -0.381579 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-0.10931 -0.02461 0.01378 0.24093 0.00371 -0.14497 0.10907 -0.26953 0.03558 0.03951 0.04086 0.15663 -0.05981 -0.08699 -0.00576 -0.02871 -0.04759 -0.13767 0.31794 0.00618 0.00757 -0.02288 0.04392 -0.02390 -0.03757 0.01090 -0.01254 0.00701 -0.00213 -0.00965 0.00777 0.00714 -0.02294 0.03692 0.02283 0.01213 -0.01420 0.01017 -0.00614 -0.00015 -0.00002 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13236 0.85942 0.94503 0.92688 1.03823 1.20258 1.19268 0.25895 0.44832 0.43349 1.13254 0.85913 0.97932 0.85406 1.19392 1.21580 0.95848 0.30641 0.33665 0.33914 1.13231 0.85944 0.94870 0.89932 1.03427 1.12668 1.29235 0.29605 0.33304 0.51318 1.17434 0.81396 0.71835 0.62172 0.87053 0.85067 0.89462 0.04734 0.04074 0.13816 1.17433 0.81386 0.71923 0.54410 0.86479 0.87562 0.85104 -0.05190 -0.02548 -0.08094 1.17434 0.81393 0.72068 0.59254 0.86185 0.84527 0.90155 0.04762 0.04361 0.14415 1.17430 0.81391 0.71750 0.61348 0.86069 0.86822 0.90352 0.03633 0.05405 0.17147 1.17426 0.81407 0.72131 0.67410 0.85624 0.90517 0.91263 0.11203 0.17118 0.22595 1.17444 0.81393 0.73400 0.60696 0.88477 0.80756 0.84422 0.12830 0.09910 0.09694 1.17427 0.81418 0.71941 0.65220 0.84344 0.90204 0.91690 0.08231 0.19161 0.22247 1.17431 0.81418 0.72202 0.65242 0.86596 0.87977 0.90565 0.09125 0.16649 0.18281 1.17474 0.81367 0.79420 0.39311 0.89602 0.88967 0.63514 0.09346 0.07408 0.19174 1.17427 0.81415 0.72327 0.64604 0.89291 0.85772 0.92458 0.12835 0.10394 0.24194 1.17423 0.81424 0.72073 0.73375 0.92892 0.92680 0.85327 0.24832 0.24938 0.14338 1.17433 0.81376 0.74515 0.45248 0.89310 0.90006 0.80675 -0.04051 -0.11649 0.12614 1.17424 0.81413 0.71899 0.69407 0.87844 0.89702 0.90302 0.15780 0.18442 0.20411 1.17438 0.81384 0.75436 0.39938 0.90714 0.89603 0.78334 -0.15250 -0.13236 0.13939 1.17436 0.81400 0.74732 0.57263 0.91161 0.91850 0.79220 0.04415 0.19760 0.22606 1.17429 0.81403 0.73939 0.58020 0.91481 0.90213 0.82918 0.20973 0.20645 0.27499 1.17432 0.81409 0.74543 0.56546 0.91352 0.90290 0.81674 0.11744 0.13179 0.23634 1.17447 0.81401 0.77481 0.32026 0.75729 0.95039 0.81892 -0.00144 -0.06996 0.15542 0.51509 0.26040 0.51843 0.21506 0.50920 0.26168 0.51035 0.25414 0.51122 0.24418 0.51988 0.27415 0.51550 0.25791 0.51492 0.26693 0.51588 0.27003 0.51615 0.26589 0.50571 0.24629 0.50742 0.24479 0.51257 0.25966 0.50894 0.24704 0.51244 0.25759 0.51476 0.25665 0.51081 0.26834 0.48767 0.16924 0.51847 0.22156 0.51398 0.25620 0.51137 0.23567 0.48521 0.16113 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 O O O 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 -0.437945 -0.175446 -0.435333 -0.170418 0.315368 -0.145538 -0.213478 -0.566935 -0.190210 -0.518827 -0.454873 0.044166 -0.507162 -0.793031 0.245237 -0.626243 0.416992 -0.398435 -0.645205 -0.418039 0.305845 0.224514 0.266513 0.229124 0.235512 0.244596 0.205974 0.226583 0.218149 0.214094 0.217960 0.248006 0.247788 0.227769 0.244023 0.229968 0.228583 0.220853 0.343089 0.259975 0.229819 0.252961 0.353658 0.00000 -1.13772419e+00 2.12301491e+00 -3.67301920e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8918 5.3962 -0.9336 6.1930 -140.2179 -123.4279 -126.1023 3.0963 -6.8834 6.2141 -10.3018 6.4881 3.8137 3.0963 -6.8834 6.2141 -158.2814 9.7778 0.5207 -41.6524 118.3929 0.4268 13.2703 3.5480 -14.9799 7.9341 -7432.7591 -1673.9798 -594.2970 -139.3111 -141.0348 19.9613 42.2850 -15.8766 -4.4805 -1312.2155 -1268.3645 -381.2424 -7.3720 -3.4734 14.1507 0 -923.5797102 4.16E-9 3.585E-5 -7.6591707,4.8237655,2.8354052,2.301996,-5.117626,4.6200658 C01 [X(C18H22O3)] -1.1377242 2.1230149 -0.3673019 @ -0.000075458 -0.000075596 -0.000008556 -0.000056666 0.000048849 -0.000027962 -0.000033399 0.000047980 -0.000005554 -0.000006332 -0.000105979 0.000046156 0.000030092 0.000014721 0.000088255 0.000003047 0.000070467 -0.000011323 0.000010409 -0.000144484 0.000054133 -0.000075928 0.000047873 -0.000029201 0.000045252 0.000110804 -0.000076564 0.000037284 0.000007071 -0.000024880 0.000036070 0.000005822 0.000009197 0.000022236 -0.000040565 0.000007333 0.000044800 -0.000011786 0.000000371 -0.000031043 -0.000016274 -0.000061730 -0.000028248 0.000122575 0.000006238 -0.000045139 -0.000022543 0.000003401 0.000046734 0.000010998 0.000016060 -0.000008827 -0.000046412 -0.000031866 -0.000067099 -0.000009594 -0.000031830 0.000013211 0.000029371 0.000013323 0.000051237 -0.000012703 0.000006241 -0.000005835 0.000011495 -0.000022125 -0.000021051 0.000012139 0.000015128 -0.000004072 -0.000015826 -0.000025457 0.000018577 -0.000027784 -0.000004600 0.000010909 -0.000010257 0.000008733 0.000020734 -0.000020705 0.000025956 -0.000007022 -0.000000596 0.000005845 -0.000001809 0.000005811 0.000020875 0.000017526 -0.000002261 -0.000003202 -0.000020937 0.000017362 -0.000005540 -0.000025211 -0.000025116 0.000003236 -0.000025088 -0.000008098 0.000000875 0.000011964 -0.000009352 0.000006712 0.000001523 0.000009067 0.000004574 0.000022173 0.000008991 0.000002097 0.000030179 0.000000278 0.000009784 0.000011339 -0.000017489 -0.000019302 0.000043997 0.000028741 0.000032097 -0.000018270 0.000012929 -0.000000417 0.000018961 -0.000001957 0.000018034 -0.000005209 0.000011723 -0.000007572 0.000014386 -0.000009691 -0.000006973 264.19079999999985 AuxInfo=1/0/N:14,16,20,11,18,10,13,19,8,17,21,15,6,4,9,12,7,5,3,1,2/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,21.1/rA:43OO1OCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s4;s6;s2s5;s10s12;s5;s7;s11;s15s16;s15;s17;s18;s3s19s20;s4;s6;s7;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s16;s1;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000151430 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:14,16,20,11,18,10,13,19,8,17,21,15,6,4,9,12,7,5,3,1,2/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,21.1/rA:43OO1OCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s4;s6;s2s5;s10s12;s5;s7;s11;s15s16;s15;s17;s18;s3s19s20;s4;s6;s7;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s16;s1;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1871.inp" -scrdir="/scratch/" chk=000151430-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 000151430 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 16 16 16 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 15.9949146 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 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 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 (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| 0.000160 0.000038 0.008009 0.001931 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.665319e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1727.8866440773 254 592 254 77 77 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:14,16,20,11,18,10,13,19,8,17,21,15,6,4,9,12,7,5,3,1,2/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,21.1/rA:43OO1OCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s4;s6;s2s5;s10s12;s5;s7;s11;s15s16;s15;s17;s18;s3s19s20;s4;s6;s7;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s16;s1;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.398787 0.000000 6.772761 10.910569 0.000000 4.221938 3.583880 7.880864 0.000000 3.777397 2.499359 8.449068 1.559374 0.000000 3.902887 4.958112 6.363216 1.537888 2.573468 0.000000 2.489460 5.300950 5.772039 2.529923 2.976129 1.575148 0.000000 2.397070 3.084370 8.105765 2.529331 1.540245 3.053480 2.594123 0.000000 1.478592 4.583637 6.618268 2.958118 2.532147 2.635735 1.552509 1.543469 0.000000 5.745179 3.690177 8.934826 1.551996 2.454126 2.684752 4.003316 3.819877 4.441445 0.000000 5.032565 6.163000 6.141580 2.583493 3.976062 1.564082 2.577431 4.474074 3.988726 3.227924 0.000000 5.001978 1.253347 9.945503 2.396159 1.542421 3.815410 4.386058 2.620880 3.950265 2.475397 4.972031 0.000000 6.091335 2.491865 10.233115 2.425055 2.503792 3.891243 4.901683 3.836765 4.920674 1.556341 4.647733 1.547798 0.000000 4.453889 3.218327 8.384574 2.614703 1.564444 3.135598 3.660841 2.561759 3.104728 3.076660 4.586957 2.460020 3.241524 0.000000 3.138115 6.756110 4.245901 3.856890 4.352654 2.503163 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3.379844 1.105437 5.431795 4.919092 4.810270 3.582052 2.191925 3.025290 4.780653 3.946956 5.421792 5.070876 3.611001 2.305313 3.771320 5.516162 6.229345 4.986813 3.163269 3.316237 0.000000 5.475609 5.986028 7.107819 2.583170 4.118962 2.198174 3.195854 4.692019 4.503757 2.974617 1.107776 4.819696 4.288553 4.982631 3.856607 2.179328 3.459659 5.250244 4.659057 6.116358 5.866406 2.471250 3.006321 3.028741 4.632652 5.783665 5.109785 2.528993 3.488949 1.775123 0.000000 6.474589 2.805809 10.806967 2.968279 3.232676 4.456135 5.367741 4.317022 5.460299 2.217044 5.004081 2.159483 1.107545 4.235234 6.780671 6.355186 7.190170 7.879342 8.553709 9.146134 9.440758 2.815125 4.973817 5.293206 4.142086 4.911583 6.031411 2.433800 3.083718 5.380025 4.419481 0.000000 7.000806 2.830769 10.985703 3.371858 3.274387 4.738126 5.833728 4.679172 5.781470 2.254283 5.478491 2.194164 1.104789 3.590148 7.131396 6.974258 7.620283 8.069157 8.901093 9.294038 9.664207 3.777609 4.861607 6.085437 4.904124 5.087394 6.040984 2.844603 2.463186 5.578845 5.162499 1.771954 0.000000 5.504304 3.468751 8.905769 2.896814 2.231913 3.522850 4.408680 3.534897 4.107984 2.774760 4.764754 2.640863 2.945506 1.104833 5.379142 6.079607 6.139522 5.926963 7.243823 7.070063 7.658048 3.900649 3.047759 5.159713 4.382257 3.801641 3.846524 3.827249 2.269052 4.774223 5.088510 4.039791 3.005709 0.000000 4.624026 3.076392 9.045623 3.552623 2.190698 4.134598 4.397910 2.777203 3.486584 4.011338 5.634123 2.751002 3.830913 1.104521 5.409099 6.700891 6.495316 5.672598 7.600476 6.913647 7.783469 4.331677 3.796476 5.133289 3.758625 2.539811 3.101824 5.110481 3.853760 5.901396 6.014509 4.774903 4.046774 1.784737 0.000000 4.187682 4.255192 7.402393 2.911477 2.224327 2.849163 3.242367 2.852246 2.803852 3.590689 4.294618 3.448972 4.119752 1.103275 3.966133 5.266593 4.940648 4.270387 5.955393 5.417353 6.160567 3.885243 2.213944 4.201294 3.890022 3.143172 2.242565 4.569850 3.265336 4.454447 4.918043 5.095734 4.525026 1.780971 1.787597 0.000000 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5.804022 4.576326 0.000000 2.747035 7.079792 4.555416 5.078428 4.892572 4.037741 2.879834 4.137421 2.649295 6.445989 4.973096 6.409664 7.243751 4.825562 2.191144 4.695069 3.447492 1.096429 3.913413 2.154170 3.417067 5.469422 3.865775 3.631308 4.761607 4.441677 2.166301 7.079632 6.470117 5.478501 5.860941 7.898749 8.004942 5.712929 5.149952 3.971412 5.581009 4.987224 2.194569 0.000000 6.442302 9.765753 2.742595 6.342920 7.340339 4.866201 4.680082 7.266591 6.015445 7.214469 4.072052 8.668571 8.628895 7.594148 3.454166 2.794938 2.176359 3.916840 1.099055 3.448928 2.187094 6.530720 4.929144 4.872279 7.499467 8.148893 6.127257 7.117746 7.219248 4.120832 4.866778 9.039467 9.429988 7.964583 8.483350 6.812735 2.458471 3.419267 5.824507 5.012271 0.000000 5.044902 9.490652 2.597021 7.079783 7.177439 5.743103 4.805174 6.578831 5.058239 8.322055 6.173918 8.718904 9.358524 6.973318 3.462842 5.442984 3.927390 2.191907 3.436200 1.093770 2.165191 7.488760 5.437790 5.438907 7.144366 6.936762 4.591537 8.792335 8.208126 6.441980 7.181496 10.024991 10.090097 7.693322 7.381001 5.974093 5.958721 5.888334 4.236485 2.497217 4.342199 0.000000 7.428163 11.386539 0.989222 8.188100 8.910385 6.657029 6.207378 8.658951 7.216352 9.153432 6.202450 10.364973 10.522090 8.906828 4.717054 5.025078 3.940203 4.419515 2.539799 3.242952 1.987576 8.486187 6.484924 6.563930 9.027983 9.358296 7.063029 9.216649 9.028636 6.189357 7.111379 11.049760 11.276140 9.356094 9.645279 7.956169 4.832515 5.589373 6.624722 5.362888 2.380323 3.568668 0.000000 C18H22O3 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 0 264.19079999999985 AuxInfo=1/0/N:14,16,20,11,18,10,13,19,8,17,21,15,6,4,9,12,7,5,3,1,2/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,21.1/rA:43OO1OCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s4;s6;s2s5;s10s12;s5;s7;s11;s15s16;s15;s17;s18;s3s19s20;s4;s6;s7;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s16;s1;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7006358 0.1770120 0.1552445 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= 14535 NPrTT= 73660 LenC2= 13054 LenP2D= 42285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.60D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 245 245 245 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -923.175811117245 -923.235340103391 -0.059528986146 -923.482775726214 -0.247435622822 -923.483469334690 -0.000693608476 -923.571689029755 -0.088219695065 -923.579248590085 -0.007559560330 -923.579600356370 -0.000351766285 -923.579699333551 -0.000098977180 -923.579707951392 -0.000008617841 -923.579701202708 0.000006748684 -923.579701477322 -0.000000274614 -923.579701575117 -0.000000097795 -923.579701847614 -0.000000272497 -923.579701885467 -0.000000037853 -923.579701887264 -0.000000001797 -923.579701887477 -0.000000000213 -923.579701887504 -0.000000000027 -923.579701887480 0.000000000024 -923.579701887 18 9.189480476052e+02 -5.607514844901e+03 2.037100451331e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713454. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.40D+02 1.02D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 9.08D+01 2.36D+00. 129 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 3.11D-01 5.79D-02. 129 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.61D-04 8.98D-04. 71 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 2.33D-08 1.17D-05. 4 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 2.87D-12 3.18D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.17D-15 5.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 593 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.868 1.693 190.144 11.498 -9.549 135.307 402.593 15.948 357.015 40.898 -26.244 251.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4879S Sat Sep 2 18:35:41 2017 -18.79659 -18.75668 -18.75360 -9.98512 -9.97200 -9.95080 -9.92009 -9.91998 -9.91352 -9.91341 -9.91305 -9.91302 -9.91295 -9.91035 -9.90996 -9.90851 -9.90729 -9.90601 -9.90540 -9.89705 -9.89206 -0.97374 -0.95205 -0.92196 -0.80117 -0.78594 -0.74317 -0.71949 -0.70082 -0.68330 -0.66621 -0.64874 -0.62582 -0.59845 -0.58989 -0.56505 -0.55592 -0.52659 -0.51938 -0.50340 -0.48339 -0.47349 -0.44955 -0.44115 -0.43714 -0.42475 -0.42261 -0.40281 -0.39888 -0.39456 -0.38886 -0.38158 -0.37884 -0.36548 -0.36135 -0.35765 -0.34888 -0.34632 -0.34379 -0.33741 -0.33640 -0.32663 -0.31689 -0.31618 -0.30913 -0.30222 -0.29670 -0.29310 -0.28564 -0.27843 -0.27622 -0.27297 -0.26065 -0.22912 -0.21508 -0.19705 -0.19406 -0.06475 -0.04595 -0.03033 0.02652 0.04639 0.06881 0.07164 0.07442 0.08133 0.08459 0.08846 0.09533 0.10598 0.11042 0.11669 0.11957 0.12775 0.12872 0.13155 0.13383 0.13774 0.14932 0.15557 0.15620 0.15997 0.16581 0.17030 0.17460 0.17950 0.18221 0.18818 0.19335 0.19678 0.19931 0.21012 0.21797 0.22407 0.22911 0.23683 0.23857 0.24550 0.24613 0.24792 0.26239 0.27608 0.28002 0.28588 0.28902 0.30409 0.30754 0.30883 0.31235 0.32366 0.32598 0.32742 0.33788 0.34100 0.34791 0.35581 0.36239 0.36608 0.37587 0.37898 0.38146 0.38945 0.39745 0.40380 0.40869 0.41763 0.42370 0.42922 0.43364 0.43538 0.44618 0.45629 0.46363 0.47906 0.48129 0.48333 0.49887 0.50530 0.51107 0.51251 0.52214 0.52730 0.54812 0.55069 0.56407 0.56627 0.57811 0.59605 0.60216 0.60851 0.62261 0.63719 0.64315 0.65605 0.67658 0.68461 0.69647 0.70600 0.72704 0.73652 0.76503 0.78524 0.80920 0.83440 0.84646 0.85567 0.85803 0.86843 0.87673 0.89490 0.90632 0.90972 0.92129 0.93887 0.94736 0.95620 0.96490 0.97962 0.99701 1.00664 1.02227 1.02966 1.04101 1.04845 1.06924 1.08220 1.08946 1.10316 1.10591 1.11144 1.12936 1.14315 1.16028 1.17479 1.19574 1.20567 1.22268 1.22914 1.24279 1.27614 1.30086 1.30649 1.33262 1.38537 1.42316 1.44855 1.46785 1.50569 1.55929 1.64639 1.71464 1.72342 1.77012 22.31931 22.44874 22.51612 22.56359 22.58068 22.59324 22.60201 22.60661 22.64059 22.67215 22.67365 22.68220 22.70529 22.71892 22.72758 22.73567 22.74913 22.80196 41.51558 41.54579 41.55627 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 O O O 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 -0.437942 -0.175443 -0.435334 -0.170420 0.315424 -0.145558 -0.213449 -0.566942 -0.190224 -0.518813 -0.454869 0.044146 -0.507161 -0.793039 0.245236 -0.626245 0.416992 -0.398435 -0.645217 -0.418037 0.305852 0.224507 0.266517 0.229118 0.235510 0.244597 0.205974 0.226580 0.218143 0.214092 0.217957 0.248005 0.247787 0.227767 0.244021 0.229965 0.228583 0.220851 0.343089 0.259977 0.229819 0.252962 0.353658 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C C C C C C C C C C C -0.094853 -0.175443 -0.081676 0.054086 0.315424 0.120958 0.015669 -0.086835 0.015751 -0.074090 -0.022820 0.044146 -0.011369 -0.091286 0.245236 -0.176812 0.416992 -0.138458 -0.415398 -0.165075 0.305852 0.00000 1.14981867e+00 2.11714429e+00 3.63704852e-01 2.56868339e+02 1.69322527e+00 1.90144362e+02 1.14977018e+01 -9.54864312e+00 1.35306936e+02 -14.0517 -6.8228 -0.0009 -0.0007 0.0003 3.1380 32.0769 59.0974 85.3628 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8659 59.0902 85.3381 94.9297 123.8320 138.7537 147.7048 187.4727 203.9371 210.3642 220.7321 249.2964 267.5927 273.5985 298.8887 328.3555 337.7626 353.4865 367.5156 386.4750 389.9858 404.5212 438.8260 445.0714 462.6843 481.7547 516.8772 541.7295 552.7001 559.5241 569.1309 605.8535 623.0903 646.6594 707.9977 722.8259 752.2379 791.9380 804.1972 823.4340 826.9410 838.4654 849.5930 890.4191 904.7648 926.7823 938.7034 945.4687 960.1832 973.7691 988.6844 994.8155 1007.1632 1020.8003 1036.7040 1048.6165 1066.6415 1071.7219 1097.9565 1110.9437 1123.1471 1134.3922 1141.7974 1162.6251 1168.3611 1184.9590 1192.9246 1198.6526 1203.3671 1220.5563 1232.9729 1242.5035 1248.9149 1257.2707 1271.6454 1278.4027 1288.0808 1291.5992 1301.0865 1303.0531 1309.8914 1311.9683 1320.5881 1346.9332 1356.8640 1366.4098 1380.8930 1389.6958 1395.7972 1427.9871 1436.7506 1463.0982 1464.6581 1471.5514 1476.4896 1484.0313 1487.7582 1496.6309 1602.4110 1623.3144 1656.1517 2908.9524 2929.1958 2950.1342 2961.0981 2981.0695 2984.6124 2989.5815 2998.8605 3001.5327 3004.7088 3034.6095 3052.4828 3057.3054 3069.2252 3072.2346 3080.7813 3090.8720 3099.9317 3122.9321 3170.0273 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