Gaussian 09 GINC-KIMIK2133 CBGUSER 000066434 EM64L-G09RevD.01 30-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 248.19139999999987 0 1 AuxInfo=1/0/N:12,15,19,10,17,6,9,13,11,18,16,20,14,8,5,3,7,4,2,1/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:42OOCCCCCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6s7;s5;s4;s4;s8s11;s8;s10;s14s15;s14;s16;s17;s2s18s19;s3;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3085.inp" -scrdir="/scratch/" chk=000066434.chk nprocshared=8 mem=31GB #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 000066434 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 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 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 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 17 17 18 18 19 19 7 38 20 42 4 5 6 21 7 11 12 8 10 22 9 23 24 9 25 13 14 26 27 28 15 29 30 13 31 32 33 34 35 16 17 16 36 37 18 19 39 20 40 20 41 1.4247 0.9721 1.3603 0.9726 1.5497 1.5247 1.5217 1.1036 1.5419 1.5069 1.5505 1.562 1.5265 1.0983 1.5448 1.0949 1.0955 1.5469 1.0955 1.5238 1.5255 1.1018 1.0957 1.0953 1.5304 1.0957 1.0974 1.346 1.0863 1.094 1.0973 1.0958 1.0861 1.4159 1.4052 1.5142 1.098 1.0967 1.4057 1.3969 1.0854 1.3919 1.0882 1.3893 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 20 4 4 4 5 5 6 3 3 3 7 7 11 3 3 3 8 8 10 3 3 3 9 9 23 1 1 1 4 4 9 5 5 5 13 13 14 6 6 6 7 7 27 5 5 5 15 15 29 4 4 13 4 4 4 32 32 33 8 8 11 8 8 16 10 10 10 16 16 36 14 14 15 14 14 19 16 16 20 17 17 20 2 2 18 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 38 42 5 6 21 6 21 21 7 11 12 11 12 12 8 10 22 10 22 22 9 23 24 23 24 24 4 9 25 9 25 25 13 14 26 14 26 26 7 27 28 27 28 28 15 29 30 29 30 30 13 31 31 32 33 34 33 34 34 11 35 35 16 17 17 16 36 37 36 37 37 15 18 18 19 39 39 20 40 40 20 41 41 18 19 19 107.555 108.9489 110.5703 103.5943 109.2635 120.6609 106.6678 105.6702 99.5143 108.9027 114.8335 118.8681 108.7337 106.3022 107.9333 114.6737 108.9802 108.1667 109.9343 107.1091 103.7757 111.8914 111.8428 111.2283 110.6732 107.4767 112.317 110.2005 107.1916 103.705 112.9494 110.4985 112.4754 109.3125 107.9465 117.817 104.0456 104.3605 106.5908 109.1447 110.6974 110.803 111.4944 108.1025 109.529 111.4356 110.1383 109.1124 109.8281 106.7517 122.1473 118.4036 119.417 113.0433 110.3297 112.343 106.9111 107.2083 106.6473 124.2357 118.5468 117.0418 119.2626 122.247 118.3132 115.1429 108.3154 108.7413 107.3824 109.6478 107.3277 122.5935 119.8097 117.5529 121.149 121.4574 117.3921 120.7983 119.4084 119.7933 120.1959 119.501 120.3021 120.1335 120.162 119.7041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 42 42 5 5 5 6 6 6 21 21 21 4 4 4 6 6 6 21 21 21 4 4 4 5 5 5 21 21 21 3 3 3 11 11 11 12 12 12 3 3 7 7 12 12 3 3 3 7 7 7 11 11 11 3 3 3 10 10 10 22 22 22 3 3 3 8 8 8 22 22 22 3 3 3 23 23 23 24 24 24 1 1 1 4 4 4 25 25 25 5 5 14 14 26 26 5 5 13 13 26 26 5 5 5 29 29 29 30 30 30 4 4 31 31 8 8 17 17 8 8 16 16 10 10 36 36 37 37 14 14 15 15 14 14 39 39 16 16 40 40 17 17 41 41 1 1 1 2 2 3 3 3 3 3 3 3 3 3 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 20 20 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 9 25 18 19 7 11 12 7 11 12 7 11 12 8 10 22 8 10 22 8 10 22 9 23 24 9 23 24 9 23 24 1 9 25 1 9 25 1 9 25 13 31 13 31 13 31 32 33 34 32 33 34 32 33 34 13 14 26 13 14 26 13 14 26 15 29 30 15 29 30 15 29 30 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 11 35 11 35 11 35 16 17 16 17 16 17 16 36 37 16 36 37 16 36 37 8 35 8 35 15 18 15 18 19 39 19 39 14 18 14 18 14 18 20 40 20 40 20 41 20 41 2 19 2 19 2 18 2 18 67.9531 -176.9644 -56.6715 0.1398 179.9298 178.2643 -56.6484 62.3905 47.6371 172.7244 -68.2367 -64.6271 60.4602 179.4991 65.6065 -173.776 -53.7517 -173.4406 -52.8231 67.2012 -53.0917 67.5258 -172.4499 -35.0774 -155.097 84.2554 -159.3819 80.5985 -40.0491 79.7801 -40.2396 -160.8871 77.7989 -41.168 -160.8171 -40.0725 -159.0395 81.3114 -161.7699 79.2631 -40.386 24.8896 -157.1836 137.7377 -44.3355 -99.3509 78.5759 52.4689 172.1194 -69.0262 -57.9737 61.6768 -179.4687 172.9509 -67.3987 51.4558 -41.1421 -173.9936 73.0672 -165.7518 61.3967 -51.5425 77.6093 -55.2422 -168.1814 174.0441 53.215 -65.0648 -65.4672 173.7037 55.4238 52.9866 -67.8426 173.8776 8.8024 128.519 -112.6151 129.2714 -111.012 7.8539 -111.3272 8.3894 127.2553 -99.6818 141.6812 21.2273 20.7295 -97.9075 141.6386 142.038 23.401 -97.0529 11.3307 -173.6389 139.8626 -45.107 -105.2356 69.7948 -31.3066 153.6151 -161.3154 23.6063 83.9551 -91.1232 38.4283 -81.7697 161.8962 160.6564 40.4584 -75.8757 -82.6505 157.1515 40.8174 -3.1213 -178.2202 178.9723 3.8734 5.1811 -177.2909 -179.5466 -2.0186 177.0101 -2.5279 1.8871 -177.6509 -8.3628 174.0565 112.3462 -65.2345 -131.3489 51.0704 1.0551 -178.8598 178.706 -1.2089 -0.756 179.6084 178.8001 -0.8354 179.9012 0.1102 -0.1843 -179.9753 179.9402 -0.2688 -0.4271 179.3638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12194 LenP2D= 39779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.73D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00164 0.00253 0.00656 0.00882 0.00958 0.01040 0.01179 0.01213 0.01307 0.01519 0.01651 0.01986 0.02060 0.02084 0.02102 0.02147 0.02175 0.02182 0.02216 0.02220 0.02524 0.02797 0.03224 0.03581 0.03826 0.04017 0.04374 0.04723 0.04934 0.04985 0.05136 0.05258 0.05287 0.05413 0.05527 0.05570 0.05618 0.05717 0.05891 0.05954 0.06158 0.06429 0.06820 0.07155 0.07371 0.07635 0.07887 0.08358 0.09650 0.09894 0.11571 0.11750 0.13143 0.14307 0.15616 0.15769 0.15897 0.15964 0.15988 0.15999 0.16009 0.16021 0.16100 0.16159 0.16435 0.17323 0.18795 0.19012 0.19738 0.21586 0.22434 0.23083 0.23585 0.24438 0.24789 0.24871 0.26067 0.26975 0.27629 0.28143 0.28374 0.28478 0.28631 0.29474 0.29554 0.30333 0.30822 0.31186 0.33284 0.33465 0.33885 0.33921 0.33964 0.34003 0.34033 0.34136 0.34157 0.34160 0.34193 0.34212 0.34288 0.34350 0.34701 0.35077 0.35203 0.35284 0.35360 0.35773 0.39212 0.41187 0.41711 0.44315 0.45665 0.46601 0.48314 0.51568 0.52891 0.53141 0.53506 RFO step: Lambda=-2.72005269D-07. 1 2 3 0.00149312 0.00000112 0.00000000 0.00000180 0.00000164 0.00000164 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 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 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 2.79060 1.87518 2.66165 1.86938 2.94920 2.90128 2.91945 2.10333 2.95172 2.86662 2.94617 2.95225 2.91239 2.09922 2.97087 2.08615 2.09178 2.94924 2.09880 2.88818 2.90976 2.11264 2.08641 2.08532 2.91959 2.09086 2.09615 2.57399 2.08174 2.08811 2.09095 2.08496 2.07458 2.69616 2.68254 2.89348 2.09840 2.09294 2.67741 2.66055 2.06797 2.66701 2.07866 2.66656 2.06694 1.89406 1.93231 1.94426 1.80178 1.83543 2.14429 1.86703 1.84767 1.74633 1.90911 1.99638 2.05277 1.87370 1.88731 1.86970 2.02050 1.90958 1.89109 1.89453 1.87542 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2.08319 1.95709 1.91672 1.94530 1.87788 1.89178 1.87185 2.16656 2.05036 2.06496 2.08604 2.13276 2.06237 1.99281 1.89500 1.92530 1.88584 1.90960 1.84934 2.13781 2.08734 2.05781 2.13468 2.09430 2.05420 2.11281 2.07728 2.09309 2.07592 2.12396 2.08330 2.14676 2.04319 2.09323 0.88044 2.85885 -1.29500 0.00447 -3.14092 -3.10736 -0.94062 1.17907 0.84218 3.00892 -1.15457 -1.09087 1.07587 -3.08762 1.15244 -3.01943 -0.89788 -2.98241 -0.87108 1.25047 -0.84421 1.26711 -2.89452 -0.66261 -2.76224 1.41696 -2.87450 1.30906 -0.79492 1.26140 -0.83824 -2.94222 1.32353 -0.68228 -2.80645 -0.74020 -2.74601 1.41300 -2.87161 1.40576 -0.71841 0.39786 -2.84645 2.37242 -0.87190 -1.78623 1.25264 1.07067 -3.12565 -1.05381 -0.84969 1.23718 -2.97417 -3.08084 -0.99397 1.07786 -0.79264 -3.09295 1.19916 -2.98412 0.99875 -0.99232 1.26746 -1.03285 -3.02393 3.03996 0.92781 -1.12550 -1.14371 3.02732 0.97401 0.90025 -1.21190 3.01798 0.22788 2.36060 -1.81692 2.33752 -1.81294 0.29272 -1.85635 0.27637 2.38203 -1.78766 2.35671 0.30231 0.28849 -1.85033 2.37845 2.40201 0.26320 -1.79121 0.30028 -2.89734 2.55794 -0.63969 -1.68993 1.39563 -0.47698 2.73405 -2.74340 0.46762 1.50824 -1.56392 0.74439 -1.36067 2.90315 2.86954 0.76448 -1.25489 -1.36169 2.81643 0.79706 -0.09670 3.10136 -3.13465 0.06341 0.08622 -3.07892 -3.12201 -0.00397 3.07891 -0.06036 0.00585 -3.13342 -0.21931 2.94545 1.89084 -1.22758 -2.38650 0.77827 0.00074 3.14056 3.11986 -0.02351 -0.00431 3.14097 3.13501 -0.00290 3.13856 0.00087 -0.00124 -3.13893 -3.13707 0.00086 0.00093 3.13885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000021 0.007759 0.001493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.152238e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 17 17 18 18 19 19 7 38 20 42 4 5 6 21 7 11 12 8 10 22 9 23 24 9 25 13 14 26 27 28 15 29 30 13 31 32 33 34 35 16 17 16 36 37 18 19 39 20 40 20 41 1.4767 0.9923 1.4085 0.9892 1.5607 1.5353 1.5449 1.113 1.562 1.5169 1.559 1.5623 1.5412 1.1109 1.5721 1.1039 1.1069 1.5607 1.1106 1.5284 1.5398 1.118 1.1041 1.1035 1.545 1.1064 1.1092 1.3621 1.1016 1.105 1.1065 1.1033 1.0978 1.4267 1.4195 1.5312 1.1104 1.1075 1.4168 1.4079 1.0943 1.4113 1.1 1.4111 1.0938 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 20 4 4 4 5 5 6 3 3 3 7 7 11 3 3 3 8 8 10 3 3 3 9 9 23 1 1 1 4 4 9 5 5 5 13 13 14 6 6 6 7 7 27 5 5 5 15 15 29 4 4 13 4 4 4 32 32 33 8 8 11 8 8 16 10 10 10 16 16 36 14 14 15 14 14 19 16 16 20 17 17 20 2 2 18 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 38 42 5 6 21 6 21 21 7 11 12 11 12 12 8 10 22 10 22 22 9 23 24 23 24 24 4 9 25 9 25 25 13 14 26 14 26 26 7 27 28 27 28 28 15 29 30 29 30 30 13 31 31 32 33 34 33 34 34 11 35 35 16 17 17 16 36 37 36 37 37 15 18 18 19 39 39 20 40 40 20 41 41 18 19 19 108.5215 110.7131 111.398 103.2346 105.1623 122.859 106.9732 105.8638 100.0571 109.3837 114.3842 117.615 107.355 108.1348 107.1261 115.7663 109.411 108.3513 108.5485 107.4537 102.8342 112.5487 111.4706 111.6754 111.1278 107.2475 112.3945 106.6116 109.3896 104.0314 111.6727 112.5806 112.2512 111.1865 105.2492 116.0029 105.3929 105.7694 106.8741 111.9591 111.4142 111.4139 107.4566 107.666 109.8165 110.726 109.3416 109.4758 110.4553 106.9894 121.9604 118.4288 119.3544 112.1385 109.8149 111.4756 107.5836 108.3832 107.2481 124.1384 117.4882 118.2966 119.5131 122.2075 118.1639 114.1905 108.5773 110.3019 108.0423 109.4117 105.9638 122.4908 119.595 117.9007 122.3072 120.0012 117.6915 121.0623 119.0128 119.9248 118.9492 121.6762 119.3742 122.9964 117.0816 119.9216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 38 38 38 42 42 5 5 5 6 6 6 21 21 21 4 4 4 6 6 6 21 21 21 4 4 4 5 5 5 21 21 21 3 3 3 11 11 11 12 12 12 3 3 7 7 12 12 3 3 3 7 7 7 11 11 11 3 3 3 10 10 10 22 22 22 3 3 3 8 8 8 22 22 22 3 3 3 23 23 23 24 24 24 1 1 1 4 4 4 25 25 25 5 5 14 14 26 26 5 5 13 13 26 26 5 5 5 29 29 29 30 30 30 4 4 31 31 8 8 17 17 8 8 16 16 10 10 36 36 37 37 14 14 15 15 14 14 39 39 16 16 40 40 17 17 41 1 1 1 2 2 3 3 3 3 3 3 3 3 3 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 20 20 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 9 25 18 19 7 11 12 7 11 12 7 11 12 8 10 22 8 10 22 8 10 22 9 23 24 9 23 24 9 23 24 1 9 25 1 9 25 1 9 25 13 31 13 31 13 31 32 33 34 32 33 34 32 33 34 13 14 26 13 14 26 13 14 26 15 29 30 15 29 30 15 29 30 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 11 35 11 35 11 35 16 17 16 17 16 17 16 36 37 16 36 37 16 36 37 8 35 8 35 15 18 15 18 19 39 19 39 14 18 14 18 14 18 20 40 20 40 20 41 20 41 2 19 2 19 2 18 2 50.3814 163.746 -74.2621 0.2438 -179.9715 -178.0326 -53.8765 67.5735 48.2738 172.4298 -66.1202 -62.4994 61.6566 -176.8934 65.9894 -173.0426 -51.495 -170.9293 -49.9614 71.5863 -48.4238 72.5442 -165.9081 -38.0242 -158.3397 81.1102 -164.7578 74.9267 -45.6234 72.2286 -48.087 -168.6371 75.8868 -39.0544 -160.737 -42.3544 -157.2956 81.0218 -164.4618 80.597 -41.0856 22.7976 -163.0602 135.9374 -49.9205 -102.3561 71.7861 61.4357 -179.0093 -60.2952 -48.5958 70.9592 -170.3268 -176.4299 -56.8749 61.8392 -45.3576 -177.1636 68.7716 -170.9107 57.2833 -56.7815 72.6902 -59.1158 -173.1806 174.1814 53.1659 -64.4743 -65.5124 173.4722 55.8319 51.5924 -69.423 172.9367 13.1401 135.3942 -103.9689 134.0553 -103.6907 16.9462 -106.2329 16.0212 136.6581 -102.5153 134.8893 17.1769 16.4551 -106.1403 136.1473 137.5324 14.937 -102.7754 17.158 -166.0915 146.5065 -36.743 -96.8831 79.8673 -27.4033 156.5761 -157.2644 26.7149 86.3358 -89.6849 42.5713 -78.0378 166.2592 164.3366 43.7275 -71.9755 -78.1023 161.2886 45.5856 -5.5273 177.7466 -179.6168 3.6571 4.9517 -176.4119 -178.8672 -0.2309 176.4093 -3.4668 0.3373 -179.5388 -12.497 168.8447 108.4096 -70.2487 -136.6629 44.6788 0.048 179.9457 178.7465 -1.3558 -0.2496 179.9598 179.6292 -0.1614 179.8222 0.0434 -0.0745 -179.8533 -179.7378 0.0538 0.0577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:12,15,19,10,17,6,9,13,11,18,16,20,14,8,5,3,7,4,2,1/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:42OOCCCCCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6s7;s5;s4;s4;s8s11;s8;s10;s14s15;s14;s16;s17;s2s18s19;s3;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.273930 0.000000 2.948301 7.881715 0.000000 2.464829 8.367008 1.549674 0.000000 4.342494 6.400527 1.524746 2.527201 0.000000 3.285675 8.987643 1.521679 2.413612 2.647023 0.000000 1.424703 9.858086 2.359807 1.541852 3.763848 2.478715 0.000000 4.580900 5.706868 2.496230 3.005971 1.561952 3.940096 4.331040 0.000000 2.438192 10.210970 2.412759 2.429083 3.842954 1.544798 1.546919 4.860812 0.000000 5.374398 6.212265 2.568695 3.918586 1.526475 3.174070 4.922827 2.501314 4.631706 0.000000 2.952118 7.774114 2.487047 1.506933 2.907911 3.760578 2.625200 2.538040 3.827822 4.368762 0.000000 3.772285 8.381907 2.612238 1.550500 3.105625 3.028253 2.513357 3.777872 3.063149 4.479420 2.446758 0.000000 3.931671 6.588040 2.800620 2.498208 2.565466 4.291497 3.769053 1.523847 4.749167 3.861596 1.345986 3.336368 0.000000 6.094951 4.182879 3.842110 4.332898 2.518479 5.153348 5.759767 1.525461 6.220717 2.939489 3.783097 4.746403 2.611255 0.000000 6.731682 4.881159 3.889552 5.010418 2.496804 4.567218 6.216810 2.980127 6.024463 1.530382 5.218216 5.298150 4.450317 2.570544 0.000000 6.960904 3.673248 4.341475 5.136407 2.839527 5.379432 6.520551 2.538423 6.675726 2.569848 4.916118 5.407407 3.882491 1.415949 1.514225 0.000000 6.888073 3.658420 4.997856 5.187988 3.810239 6.390755 6.631996 2.566898 7.312189 4.342756 4.295524 5.518692 3.035053 1.405166 3.835757 2.422136 0.000000 8.336968 2.385117 5.733136 6.453806 4.219811 6.730174 7.879529 3.831922 8.044126 3.850935 6.138955 6.581133 5.039542 2.441308 2.497640 1.405735 2.781615 0.000000 8.272036 2.383269 6.238989 6.492145 4.920523 7.554659 7.967610 3.850688 8.572359 5.195991 5.655559 6.671094 4.423348 2.440589 4.312517 2.800059 1.396899 2.404981 0.000000 8.914652 1.360334 6.548880 7.037379 5.086686 7.701851 8.517288 4.346620 8.894923 5.001020 6.450585 7.136654 5.260218 2.822565 3.792972 2.432477 2.415331 1.391853 1.389335 0.000000 2.605580 8.167805 1.103646 2.178995 2.123252 2.107309 2.596739 2.613790 2.756847 2.839672 2.724485 3.546329 2.892576 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0.88073 1.07037 1.11245 1.30465 0.29843 0.29753 0.51302 1.17427 0.81392 0.71696 0.62510 0.87805 0.85403 0.91224 0.00904 0.04082 0.12367 1.17431 0.81385 0.72430 0.52978 0.87145 0.87651 0.85799 -0.05882 -0.03964 -0.06151 1.17427 0.81396 0.71894 0.59348 0.87829 0.85919 0.90226 0.03755 0.02268 0.10059 1.17423 0.81415 0.72172 0.62727 0.85910 0.90446 0.92167 0.09816 0.17290 0.30762 1.17441 0.81397 0.73909 0.60793 0.90472 0.90463 0.75152 0.13345 0.19663 0.03326 1.17425 0.81393 0.71994 0.63740 0.87118 0.87284 0.90849 0.06852 0.06468 0.13773 1.17426 0.81415 0.72475 0.61670 0.89294 0.84515 0.93762 0.14106 0.07244 0.23688 1.17423 0.81412 0.71986 0.65373 0.87225 0.90114 0.91239 0.09582 0.17643 0.22337 1.17440 0.81396 0.74927 0.51326 0.90841 0.91355 0.78695 0.11424 0.11294 0.23908 1.17422 0.81421 0.72356 0.72070 0.93279 0.92627 0.86245 0.27276 0.24773 0.14737 1.17441 0.81400 0.75277 0.51104 0.91329 0.90607 0.78018 0.06288 0.07606 0.21489 1.17432 0.81378 0.74821 0.43294 0.89589 0.91615 0.79583 -0.07229 -0.16238 0.18155 1.17421 0.81412 0.72254 0.64177 0.88607 0.88853 0.92406 0.13758 0.16637 0.22453 1.17436 0.81382 0.75288 0.40429 0.91475 0.91026 0.76925 -0.15402 -0.09896 0.18519 1.17434 0.81397 0.75057 0.54700 0.92019 0.94433 0.76976 0.03991 0.17453 0.25741 1.17424 0.81400 0.73808 0.57323 0.92721 0.91190 0.83312 0.18149 0.17582 0.29677 1.17428 0.81408 0.74562 0.53513 0.92805 0.92271 0.80616 0.10722 0.12548 0.24981 1.17437 0.81396 0.77732 0.26278 0.77805 0.98124 0.81449 0.00479 -0.11245 0.17547 0.51734 0.21736 0.52242 0.22205 0.52092 0.25613 0.52208 0.23879 0.52759 0.25104 0.51426 0.25149 0.51858 0.25791 0.51378 0.24881 0.52082 0.24533 0.51988 0.25592 0.52343 0.24655 0.51745 0.24560 0.51443 0.26725 0.51437 0.24318 0.52266 0.28742 0.51680 0.25738 0.51791 0.25274 0.49888 0.15916 0.52271 0.24636 0.52008 0.25478 0.51599 0.23438 0.49428 0.15324 -0.2278 1.2999 1.1560 1.7544 -126.2587 -107.0467 -122.7865 13.8253 -5.9630 2.4955 -7.5614 11.6506 -4.0892 13.8253 -5.9630 2.4955 49.0939 -29.8754 -6.5511 11.3235 49.5485 38.2339 9.1347 1.7618 -9.8623 8.8737 -7032.7604 -1280.6217 -520.3310 440.2237 -71.1704 42.3143 21.1872 10.6234 1.1997 -1160.0584 -1280.1468 -306.8731 42.7600 30.2968 6.2234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:12,15,19,10,17,6,9,13,11,18,16,20,14,8,5,3,7,4,2,1/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:42OOCCCCCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6s7;s5;s4;s4;s8s11;s8;s10;s14s15;s14;s16;s17;s2s18s19;s3;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.319932 0.000000 2.991412 8.024365 0.000000 2.525482 8.551793 1.560650 0.000000 4.372156 6.549739 1.535289 2.557560 0.000000 3.337370 9.218922 1.544904 2.434405 2.705120 0.000000 1.476722 10.027188 2.393077 1.561985 3.812119 2.516271 0.000000 4.540527 5.795375 2.492065 3.025357 1.562263 3.970987 4.333710 0.000000 2.436009 10.438080 2.436654 2.461213 3.906995 1.572114 1.560672 4.870489 0.000000 5.424584 6.319972 2.605657 3.967396 1.541170 3.248961 4.995456 2.516340 4.710269 0.000000 2.992416 7.880322 2.511617 1.516948 2.926768 3.797567 2.633920 2.554945 3.852579 4.414425 0.000000 3.834023 8.761666 2.622080 1.559047 3.186399 3.015353 2.514602 3.889567 3.091396 4.554739 2.490779 0.000000 3.943729 6.627095 2.821546 2.518708 2.566093 4.335007 3.784572 1.528358 4.775737 3.888982 1.362098 3.417491 0.000000 6.073216 4.257351 3.876986 4.404821 2.559359 5.241304 5.812666 1.539777 6.297093 2.951521 3.820527 4.956171 2.601974 0.000000 6.783183 5.003575 3.935549 5.067259 2.525190 4.667850 6.300391 3.010299 6.135111 1.544981 5.254272 5.408051 4.460148 2.593652 0.000000 6.975341 3.768345 4.391466 5.215415 2.886641 5.491041 6.601077 2.563391 6.787019 2.582665 4.957387 5.602362 3.880497 1.426746 1.531164 0.000000 6.847461 3.695122 5.044659 5.280757 3.867892 6.493011 6.689320 2.591521 7.397549 4.367376 4.344626 5.786401 3.030134 1.419538 3.871443 2.441839 0.000000 8.354738 2.478049 5.802565 6.561185 4.287892 6.872978 7.984879 3.864157 8.190128 3.874261 6.194061 6.835118 5.040327 2.457568 2.526289 1.416822 2.796556 0.000000 8.248624 2.405125 6.315418 6.615836 5.009239 7.699493 8.058509 3.894110 8.703281 5.245011 5.719338 6.989064 4.426839 2.476606 4.375888 2.846239 1.407902 2.443305 0.000000 8.917055 1.408484 6.630004 7.165633 5.172665 7.858556 8.628209 4.388023 9.049067 5.039218 6.517853 7.446743 5.265789 2.849818 3.840829 2.462246 2.428286 1.411318 1.411082 0.000000 2.542544 8.241370 1.113032 2.140826 2.143280 2.136736 2.550936 2.576127 2.706822 2.928296 2.699855 3.527607 2.878999 4.051228 4.320615 4.675244 5.138057 6.079838 6.446386 6.841722 0.000000 4.970464 6.432260 2.173646 2.726446 1.110861 3.073314 4.128160 2.186046 4.240889 2.153186 3.145847 2.766674 2.906111 2.780196 2.659473 2.976364 3.982975 4.243571 5.009329 5.110189 3.060189 0.000000 3.858822 9.439699 2.216622 3.410950 3.140980 1.103943 3.366379 4.396875 2.229856 3.182613 4.644125 4.106783 5.003231 5.592834 4.668479 5.671527 6.913411 7.025004 8.063600 8.106429 2.427257 3.691229 0.000000 4.253735 9.208079 2.205419 2.865191 2.934556 1.106922 3.167812 4.383019 2.225159 3.404758 4.271755 2.856056 4.798064 5.461474 4.616550 5.545191 6.734554 6.853917 7.849925 7.896391 3.074385 2.916650 1.780056 0.000000 2.122080 10.740376 3.385221 2.225905 4.703335 3.400237 1.110639 5.174465 2.236149 5.969958 3.097772 2.627604 4.406388 6.594904 7.200256 7.438091 7.362737 8.786977 8.722874 9.359833 3.641088 4.837016 4.306239 3.831121 0.000000 4.403639 6.151990 2.738396 3.509349 2.146915 4.144902 4.529921 1.117960 4.992600 2.656538 3.070762 4.655813 2.119619 2.134570 3.335163 3.002131 3.057284 4.250549 4.299883 4.778166 2.361720 3.067733 4.346782 4.768361 5.477068 0.000000 3.287055 11.147827 3.306669 3.115461 4.659354 2.233534 2.216508 5.733738 1.104079 5.450722 4.565162 3.240141 5.587228 7.094361 6.801881 7.520413 8.194504 8.894372 9.471002 9.779290 3.757790 4.779388 2.885018 2.401146 2.405096 5.975798 0.000000 2.370282 11.059278 3.073343 3.295449 4.565221 2.226223 2.164876 5.420980 1.103506 5.184891 4.514047 4.146500 5.370711 6.889733 6.691302 7.379145 7.990562 8.792669 9.311801 9.664383 2.963616 5.081530 2.401881 3.049629 2.830394 5.323873 1.782184 0.000000 5.652199 7.168117 2.833323 4.247323 2.192337 2.908239 5.083515 3.492465 4.470359 1.106433 5.013246 4.660804 4.726852 4.001235 2.179686 3.507536 5.420014 4.691465 6.258852 5.948354 3.293251 2.560746 2.665215 2.863222 6.030136 3.646906 5.070476 4.933543 0.000000 5.316234 6.581256 2.897488 4.349483 2.176692 3.570092 5.185983 2.704241 4.908603 1.109233 4.683141 5.231237 4.086234 3.234798 2.194354 2.997715 4.563090 4.227211 5.459113 5.314521 2.786746 3.073309 3.272392 4.002830 6.242802 2.363147 5.780680 5.163540 1.780958 0.000000 3.207208 8.546032 3.519202 2.259593 4.019119 4.656791 2.962264 3.545127 4.406558 5.514666 1.101608 2.936038 2.130721 4.679409 6.308260 5.902121 4.955200 7.060047 6.292480 7.231489 3.640256 4.141312 5.549578 5.111672 3.070094 4.013886 5.003984 5.028764 6.100027 5.766133 0.000000 4.140045 9.472290 2.922332 2.224862 3.640425 2.717216 2.685561 4.651787 2.731432 4.781259 3.473018 1.104981 4.393889 5.721681 5.721296 6.174165 6.682805 7.418499 7.848412 8.170222 3.884814 3.205953 3.783103 2.286860 2.733880 5.343547 2.557475 3.832753 4.626104 5.493645 3.932934 0.000000 4.084137 9.327105 3.565301 2.196464 4.156102 3.983126 2.837946 4.599201 3.720126 5.591771 2.704046 1.106481 3.795792 5.624467 6.380979 6.411668 6.250389 7.582858 7.448348 8.044136 4.328429 3.727813 5.084490 3.871281 2.532065 5.373122 3.739811 4.719154 5.756308 6.231279 2.712204 1.784376 0.000000 4.705273 7.877025 2.902799 2.215267 2.895632 3.490335 3.492032 3.573124 3.961474 4.213416 2.768596 1.103313 3.298253 4.346221 4.781279 4.885597 5.151209 6.015722 6.237417 6.611554 3.894356 2.152364 4.499718 3.158257 3.710874 4.515861 4.150208 5.013345 4.396665 5.037744 3.327532 1.790878 1.779201 0.000000 4.660976 6.403289 3.908063 3.505527 3.559803 5.423877 4.667735 2.256097 5.785350 4.761904 2.116177 4.304938 1.097820 2.836986 5.119814 4.248362 2.719226 5.197121 4.053453 5.126573 3.852763 3.840117 6.070202 5.891318 5.177785 2.679229 6.592092 6.333067 5.683669 4.881776 2.423311 5.343547 4.491427 4.129358 0.000000 7.237246 5.230753 4.274137 5.267752 2.905130 4.815432 6.541861 3.649685 6.302518 2.170974 5.591578 5.286639 4.941505 3.216048 1.110425 2.151906 4.410962 2.868949 4.814508 4.178709 4.888339 2.614076 4.917128 4.504545 7.345575 4.196989 6.811851 6.978532 2.398196 3.080233 6.611581 5.491301 6.253981 4.537246 5.639311 0.000000 7.547881 5.067048 4.774278 6.032978 3.481109 5.370335 7.166705 3.895585 6.877360 2.191122 6.239966 6.448124 5.401262 3.387289 1.107539 2.167563 4.544185 2.713673 4.842711 4.085841 5.020029 3.730663 5.165509 5.352837 8.118377 3.982085 7.562471 7.321572 2.603470 2.452783 7.305139 6.695658 7.445989 5.860443 6.008774 1.770924 0.000000 0.992301 9.991966 3.322649 2.633602 4.492275 4.020451 2.023942 4.331984 3.291334 5.663992 2.560338 3.970710 3.475369 5.811126 6.898053 6.869798 6.401798 8.195711 7.808263 8.608219 2.840512 5.074487 4.605390 4.890803 2.473170 4.208292 4.113526 3.350420 6.060755 5.546529 2.562400 4.507146 4.070009 4.754178 4.010797 7.397318 7.701901 0.000000 6.521039 4.551237 5.174028 5.147643 4.253172 6.692625 6.474946 2.810739 7.386415 5.012673 3.965031 5.732754 2.690714 2.183145 4.769724 3.440142 1.094324 3.890621 2.147486 3.407880 5.176495 4.415148 7.198443 7.024879 7.060610 3.214650 8.196713 7.954619 6.064112 5.141332 4.373830 6.724289 6.034787 5.222466 2.018396 5.315998 5.498119 5.940921 0.000000 9.113451 2.736611 6.415355 7.298812 4.898575 7.313049 8.688162 4.736097 8.727996 4.203483 7.092193 7.496239 6.004702 3.449630 2.695492 2.174644 3.896528 1.099978 3.439897 2.179601 6.735495 4.808495 7.362083 7.201719 9.513608 5.075091 9.383756 9.318626 4.833817 4.578084 8.003808 7.961059 8.307966 6.652979 6.245109 2.844151 2.530484 9.039671 4.990586 0.000000 8.943396 2.606247 7.226145 7.388228 5.992604 8.654499 8.811011 4.779834 9.571950 6.313615 6.347167 7.746243 5.075317 3.471648 5.469236 3.939949 2.189938 3.430363 1.093776 2.168322 7.317698 5.975457 9.058571 8.825960 9.411504 5.148959 10.340009 10.177618 7.337669 6.491982 6.774936 8.664218 8.091406 7.007467 4.497565 5.882875 5.911045 8.411945 2.491102 4.337159 0.000000 10.779356 0.989233 8.318992 8.967169 6.805576 9.401165 10.433860 6.240942 10.710245 6.380818 8.436991 9.130684 7.217644 4.724192 4.949975 3.948587 4.411604 2.540130 3.243973 1.986961 8.575936 6.662824 9.548577 9.325618 11.180917 6.583015 11.390408 11.327400 7.127039 6.667279 9.174720 9.752541 9.769530 8.221010 7.111493 5.087905 4.849440 10.529180 5.355235 2.374390 3.577059 0.000000 0.8839471 0.1787976 0.1612952 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= 236 237 238 238 238 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12146 LenP2D= 39448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.13D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 237 237 238 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -847.993349674200 -848.112352699740 -0.119003025540 -848.381164353931 -0.268811654192 -848.388892920982 -0.007728567051 -848.394813536301 -0.005920615318 -848.395568895676 -0.000755359375 -848.395619707381 -0.000050811705 -848.395627966677 -0.000008259296 -848.395860569480 -0.000232602803 -848.395861146205 -0.000000576726 -848.395861183717 -0.000000037512 -848.395861514235 -0.000000330518 -848.395861532256 -0.000000018021 -848.395861533213 -0.000000000958 -848.395861533444 -0.000000000231 -848.395861533459 -0.000000000015 -848.395861533461 -0.000000000001 -848.395861533 17 8.451208687757e+02 -5.149484017984e+03 1.869088111663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274593. IVT= 200658 IEndB= 200658 NGot= 4160749568 MDV= 3713827916 LenX= 3713827916 LenY= 3713767939 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.96130197e-02 5.11421117e-01 4.54788329e-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 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 -0.008032241 0.009831978 -0.028122209 0.031076356 -0.014491275 0.004722952 0.010134473 0.002168137 0.003869907 0.007449151 -0.001130810 0.002164447 -0.003945819 -0.001404950 -0.010051132 0.001590928 0.008798780 -0.000954399 -0.005686606 0.002822994 0.019200175 -0.003140962 0.000031542 0.007392940 -0.002013858 0.002136914 -0.000176275 0.002111462 -0.000649238 0.000162213 -0.012715541 0.002473110 -0.002641300 0.000293396 0.003369599 0.002043288 0.010543371 0.003850126 -0.000103549 -0.004685848 -0.003637527 -0.002466634 -0.001275849 0.002334129 -0.001252661 -0.001086150 0.002241488 0.001437162 0.001339877 -0.000059450 0.000777578 -0.011743298 0.004790089 -0.002360675 0.002666152 -0.019055311 -0.001643337 -0.016112426 0.004103184 -0.002550085 -0.002570733 -0.007605763 -0.003446877 0.002394410 -0.002594884 0.006929096 0.000716734 0.005339303 -0.002835453 0.002924002 0.003636739 0.005895660 -0.002998227 -0.004740638 0.012409027 -0.003922045 0.005411680 -0.009044842 -0.006135970 -0.001428913 0.003489179 -0.005004988 -0.003233067 -0.003655547 -0.004208128 0.004879839 0.002350725 -0.001983313 -0.001236551 -0.007318167 -0.003852193 -0.009671627 0.001159645 -0.004094237 0.006835043 0.002193128 -0.003048952 -0.005475402 0.001068657 0.004985810 -0.000427243 -0.000294200 0.007664257 -0.005838492 -0.001853510 0.001297957 0.004639693 0.006117501 0.005416447 0.005375328 -0.001530889 0.003064198 -0.015521552 -0.005379044 -0.004663688 -0.004490417 -0.000054899 0.002782544 0.007846829 0.000863395 0.005225271 -0.002953185 0.000693438 0.009244273 0.012729770 0.002795569 0.031076356 0.006965259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -848.409807439978 -848.409922199853 -0.000114759875 -848.409920368192 0.000001831660 -848.410067395158 -0.000147026965 -848.410067924166 -0.000000529009 -848.410067827341 0.000000096826 -848.410068016338 -0.000000188997 -848.410068030317 -0.000000013979 -848.410068030845 -0.000000000528 -848.410068030904 -0.000000000059 -848.410068030905 0.000000000000 -848.410068031 11 8.440282119391e+02 -5.112428156180e+03 1.851172619297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274593. IVT= 200658 IEndB= 200658 NGot= 4160749568 MDV= 3713827916 LenX= 3713827916 LenY= 3713767939 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= 29890 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 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 -18.789007 -18.749305 -9.962559 -9.942667 -9.913408 -9.910572 -9.909803 -9.906365 -9.903714 -9.901936 -9.901159 -9.900450 -9.900275 -9.898039 -9.897747 -9.892379 -9.890095 -9.887764 -9.887430 -9.885638 -0.965766 -0.916931 -0.791392 -0.773137 -0.734869 -0.716291 -0.689777 -0.673406 -0.659000 -0.641879 -0.621004 -0.596075 -0.574036 -0.556409 -0.545633 -0.512178 -0.508363 -0.496163 -0.477190 -0.468887 -0.446746 -0.445348 -0.424095 -0.413892 -0.406617 -0.400679 -0.389197 -0.374262 -0.373099 -0.367158 -0.358489 -0.355791 -0.349381 -0.343665 -0.341331 -0.334804 -0.331765 -0.318152 -0.314606 -0.309170 -0.303311 -0.296100 -0.292714 -0.286179 -0.274302 -0.269405 -0.262124 -0.256183 -0.245084 -0.219306 -0.215388 -0.208397 -0.187397 -0.040259 -0.024451 -0.019312 0.033702 0.059618 0.075487 0.083706 0.088810 0.091700 0.098146 0.100726 0.105323 0.113495 0.120438 0.126330 0.130190 0.133505 0.139612 0.143127 0.147852 0.148636 0.152455 0.159907 0.162843 0.168743 0.174257 0.179868 0.187235 0.190284 0.195129 0.201495 0.206214 0.211582 0.217978 0.225797 0.232729 0.236261 0.244793 0.251077 0.254776 0.264733 0.267313 0.275799 0.278502 0.285896 0.290069 0.294383 0.299432 0.308948 0.317412 0.322057 0.331173 0.341328 0.344795 0.349688 0.359873 0.366930 0.370614 0.374389 0.379158 0.381566 0.388830 0.395577 0.399106 0.404447 0.415366 0.421743 0.427251 0.429270 0.432802 0.436645 0.442544 0.445444 0.454147 0.466301 0.471886 0.484925 0.487575 0.495220 0.500601 0.514973 0.517600 0.533572 0.543612 0.551054 0.563448 0.571169 0.578881 0.585952 0.617552 0.618722 0.624767 0.631072 0.644080 0.665054 0.687765 0.699580 0.706625 0.709319 0.734204 0.747343 0.772923 0.778974 0.793562 0.818362 0.843708 0.857852 0.871320 0.903638 0.907662 0.921732 0.934414 0.940407 0.953910 0.959496 0.969568 0.976045 0.987871 0.997998 1.007559 1.014767 1.036514 1.050621 1.055011 1.075662 1.091816 1.100891 1.104679 1.116605 1.130615 1.139095 1.153332 1.160532 1.207161 1.229357 1.231147 1.242626 1.257046 1.266381 1.286923 1.338769 1.340194 1.375518 1.418231 1.445162 1.459499 1.528758 1.595920 1.635274 1.732423 1.796758 22.323311 22.459535 22.537307 22.543980 22.581522 22.609025 22.610326 22.624185 22.645999 22.683658 22.696660 22.701849 22.717591 22.725500 22.743377 22.747989 22.773982 22.805195 41.522913 41.554095 29.117017 29.117976 15.956805 15.960019 15.954788 15.956850 15.957395 15.954219 15.955304 15.953250 15.954331 15.956717 15.955118 15.957013 15.954281 15.956924 15.956146 15.957484 15.957329 15.956036 2.582322 2.499354 1.393880 1.465361 1.454532 1.437593 1.501976 1.627341 1.533488 1.527359 1.575582 1.475798 1.493925 1.454110 1.449879 1.480464 1.554939 1.306277 1.366280 1.360718 1.115544 1.293572 1.289716 1.194958 1.134157 1.166949 1.102284 1.257507 1.248228 1.242799 1.170434 1.289092 1.221922 1.162104 1.543855 1.286832 1.363621 1.414531 1.384740 1.669715 1.485436 1.478366 1.367302 1.390926 1.465787 1.344230 1.525479 1.645103 1.582975 1.210120 1.252419 2.127637 1.599587 1.326586 1.454151 1.622847 1.450410 1.519523 1.237191 1.198816 1.325665 1.314469 1.268323 1.362180 1.296244 1.220722 1.187601 1.271356 1.090663 1.434195 1.223186 1.421651 1.423737 1.310696 1.322642 1.543478 1.257264 1.299930 1.370678 1.501299 1.235136 1.468266 1.510091 1.371328 1.142242 1.307618 1.578158 1.519803 1.533002 1.487172 1.565697 1.351397 1.333397 1.615157 1.484413 1.441852 1.485325 1.506437 1.503817 1.464090 1.517394 1.552997 1.507081 1.590452 1.540287 1.664772 1.680297 1.835458 1.677018 1.783357 1.874103 1.623542 1.966059 2.015495 1.953027 2.294222 1.675365 1.599138 2.291069 2.027572 1.812003 1.971448 1.832448 2.351975 2.270465 2.119643 2.055617 2.223297 1.982540 2.052522 1.845986 2.227612 2.287248 1.925536 2.143558 1.776250 2.047079 2.140804 2.137497 1.887368 2.067407 2.236652 2.431233 2.038600 2.505572 2.133130 2.844822 2.583958 2.418150 2.225161 2.177941 2.498956 2.371330 2.282934 2.102390 2.123561 2.298810 2.328643 2.419814 2.740111 2.950733 2.542497 2.985216 2.829890 2.705759 3.014820 2.774280 3.016660 3.030509 2.889629 2.998633 2.907245 2.909760 2.914661 3.024748 2.918491 2.833442 2.909978 2.734679 2.750394 2.904611 2.855685 2.784091 2.654850 2.719509 2.704019 2.972116 2.839973 2.724947 2.708477 2.781724 2.787585 2.743359 3.051909 2.926315 2.854819 2.915563 2.959736 2.981904 3.130825 3.234885 3.205696 4.965663 4.887087 57.409593 57.407587 57.407049 57.412873 57.408417 57.410243 57.401779 57.406352 57.408791 57.399162 57.397994 57.384627 57.395873 57.395952 57.387861 57.389740 57.400430 57.384895 105.845564 105.846320 8.440282119391D+02 PT3381.500S 2017-05-30T21:30:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.422721 -0.415343 -0.148090 0.311771 -0.101207 -0.601281 -0.259603 -0.268962 -0.455957 -0.543330 -0.326062 -0.822054 -0.205608 0.275988 -0.579777 0.328173 -0.392033 -0.625862 -0.408545 0.329979 0.265293 0.255536 0.222957 0.239134 0.221374 0.234257 0.223510 0.237410 0.233855 0.224197 0.230026 0.236950 0.218324 0.242451 0.189924 0.225822 0.229352 0.341968 0.230922 0.225142 0.249638 0.352484 0.00000 -9.91057 -9.90980 -9.90637 -9.90371 -9.90194 -9.90116 -9.90045 -9.90028 -9.89804 -9.89775 -9.89238 -9.89010 -9.88776 -9.88743 -9.88564 -0.96577 -0.91693 -0.79139 -0.77314 -0.73487 -0.71629 -0.68978 -0.67341 -0.65900 -0.64188 -0.62100 -0.59607 -0.57404 -0.55641 -0.54563 -0.51218 -0.50836 -0.49616 -0.47719 -0.46889 -0.44675 -0.44535 -0.42409 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0.62477 0.63107 0.64408 0.66505 0.68776 0.69958 0.70662 0.70932 0.73420 0.74734 0.77292 0.77897 0.79356 0.81836 0.84371 0.85785 0.87132 0.90364 0.90766 0.92173 0.93441 0.94041 0.95391 0.95950 0.96957 0.97604 0.98787 0.99800 1.00756 1.01477 1.03651 1.05062 1.05501 1.07566 1.09182 1.10089 1.10468 1.11661 1.13061 1.13910 1.15333 1.16053 1.20716 1.22936 1.23115 1.24263 1.25705 1.26638 1.28692 1.33877 1.34019 1.37552 1.41823 1.44516 1.45950 1.52876 1.59592 1.63527 1.73242 1.79676 22.32331 22.45954 22.53731 22.54398 22.58152 22.60902 22.61033 22.62419 22.64600 22.68366 22.69666 22.70185 22.71759 22.72550 22.74338 22.74799 22.77398 22.80519 41.52291 41.55409 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 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.13237 0.85941 0.94684 0.91738 1.28283 1.09790 1.05184 0.49464 0.31691 0.35047 1.13231 0.85944 0.94846 0.89955 1.02823 1.11449 1.31047 0.29561 0.32187 0.52716 1.17431 0.81394 0.71531 0.63826 0.86858 0.84955 0.90680 0.01081 0.04157 0.08632 1.17436 0.81386 0.72309 0.54493 0.86197 0.86854 0.85418 -0.04944 -0.02207 -0.03604 1.17430 0.81398 0.71785 0.59846 0.87144 0.85517 0.89707 0.03931 0.01985 0.10664 1.17429 0.81417 0.71980 0.65883 0.84337 0.89509 0.91799 0.10382 0.17391 0.27413 1.17451 0.81397 0.73844 0.61858 0.89798 0.88958 0.72972 0.12012 0.16714 0.05697 1.17428 0.81394 0.71910 0.64297 0.86494 0.87033 0.90167 0.06687 0.05959 0.14373 1.17431 0.81417 0.72426 0.63091 0.88200 0.83429 0.93668 0.14399 0.07126 0.23218 1.17427 0.81415 0.71869 0.66922 0.86479 0.89333 0.90631 0.09548 0.17094 0.21428 1.17443 0.81400 0.74627 0.54395 0.90231 0.90792 0.78176 0.09788 0.11736 0.25569 1.17425 0.81423 0.72275 0.72650 0.92752 0.92073 0.85676 0.26911 0.23696 0.14500 1.17445 0.81400 0.75404 0.52477 0.90984 0.90376 0.76506 0.05708 0.06998 0.21514 1.17435 0.81381 0.74660 0.45906 0.89083 0.90872 0.79108 -0.07531 -0.16441 0.18742 1.17425 0.81414 0.72093 0.66480 0.87877 0.88000 0.91671 0.14192 0.16762 0.21691 1.17440 0.81383 0.75197 0.43332 0.90992 0.90241 0.76389 -0.16237 -0.10916 0.19591 1.17436 0.81400 0.74963 0.55658 0.91815 0.93545 0.76572 0.03093 0.16273 0.26216 1.17428 0.81403 0.73785 0.57783 0.91871 0.90676 0.82308 0.15923 0.17585 0.29316 1.17433 0.81409 0.74636 0.55470 0.92361 0.91519 0.79493 0.10256 0.12277 0.25181 1.17446 0.81400 0.77413 0.32256 0.75355 0.96596 0.80857 -0.00826 -0.08924 0.18994 0.51312 0.24842 0.51652 0.24856 0.51606 0.27318 0.51644 0.25749 0.51900 0.26931 0.50745 0.26582 0.51512 0.26663 0.50954 0.24857 0.51576 0.26123 0.51424 0.26736 0.51566 0.25252 0.51287 0.25272 0.51054 0.27232 0.51163 0.25481 0.51795 0.29274 0.51146 0.26551 0.51343 0.26144 0.48752 0.17253 0.51961 0.26014 0.51430 0.26256 0.51183 0.23881 0.48568 0.16278 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 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 -0.450588 -0.437586 -0.105441 0.266613 -0.094067 -0.575407 -0.207013 -0.257423 -0.444038 -0.521471 -0.341572 -0.793821 -0.188112 0.267855 -0.576057 0.325875 -0.369730 -0.580781 -0.400350 0.294323 0.238453 0.234926 0.210758 0.226067 0.211691 0.226730 0.218245 0.241890 0.223015 0.218394 0.231815 0.234404 0.217136 0.233555 0.189313 0.223031 0.225132 0.339945 0.220257 0.223139 0.249359 0.351534 0.00000 1.30019933e-01 6.09064111e-01 5.28728603e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3305 1.5481 1.3439 2.0765 -128.0582 -108.2747 -123.4784 11.9658 -6.1054 1.9031 -8.1211 11.6624 -3.5413 11.9658 -6.1054 1.9031 78.7061 -27.5907 -3.7608 15.9088 68.0329 48.4166 6.8264 1.2323 -8.0513 9.7090 -7199.4763 -1297.2266 -528.9032 419.1601 -25.2769 44.3467 7.7400 77.1788 -7.5170 -1249.2617 -1331.6822 -312.0000 10.6824 36.8317 7.8146 0 -848.410068 9.163E-9 5.189E-5 -6.0378683,8.6707138,-2.6328455,8.8962926,-4.539189,1.4149058 C01 [X(C18H22O2)] 0.1300199 0.6090641 0.5287286 @ -0.000015138 0.000019078 -0.000148672 0.000206979 -0.000059201 0.000017873 0.000071808 -0.000007382 -0.000001944 0.000086963 0.000004428 -0.000005661 -0.000035411 0.000028357 0.000033635 -0.000030514 -0.000016479 0.000079636 -0.000025170 0.000055770 0.000201994 0.000085061 -0.000007798 -0.000012182 0.000012889 -0.000026383 -0.000146116 0.000037945 0.000003569 0.000012400 -0.000026084 -0.000019042 -0.000016175 -0.000018555 0.000039020 0.000038440 -0.000041074 -0.000022980 0.000000043 -0.000057037 0.000004603 -0.000012485 -0.000045729 -0.000012566 -0.000030292 -0.000024674 -0.000026005 0.000004158 0.000055794 0.000019566 0.000027459 0.000103655 -0.000015080 -0.000003597 -0.000042535 -0.000083248 -0.000007536 -0.000300397 0.000137395 -0.000016414 -0.000022021 -0.000013246 0.000001821 -0.000004249 -0.000002802 0.000010726 0.000022795 -0.000021475 -0.000035463 -0.000041611 0.000009307 -0.000033751 0.000014341 -0.000013065 -0.000041591 -0.000016277 -0.000009697 -0.000001029 0.000011365 -0.000012914 0.000017812 -0.000019933 -0.000005397 0.000030089 -0.000007999 -0.000004515 -0.000015812 0.000001765 -0.000008179 -0.000003952 0.000012687 0.000019183 0.000010654 0.000014173 -0.000010393 -0.000023441 0.000012136 0.000010676 -0.000001344 0.000007708 0.000002107 -0.000018457 0.000037609 0.000013916 0.000023677 -0.000006018 0.000005293 -0.000005562 0.000003446 0.000005846 0.000007571 -0.000001631 -0.000039085 0.000034205 -0.000017195 -0.000005820 0.000007790 -0.000008974 -0.000008468 -0.000004867 0.000021244 0.000033353 0.000017357 -0.000012136 0.000039752 0.000008999 248.19139999999987 AuxInfo=1/0/N:12,15,19,10,17,6,9,13,11,18,16,20,14,8,5,3,7,4,2,1/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:42OOCCCCCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6s7;s5;s4;s4;s8s11;s8;s10;s14s15;s14;s16;s17;s2s18s19;s3;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000066434 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:12,15,19,10,17,6,9,13,11,18,16,20,14,8,5,3,7,4,2,1/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:42OOCCCCCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6s7;s5;s4;s4;s8s11;s8;s10;s14s15;s14;s16;s17;s2s18s19;s3;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10084.inp" -scrdir="/scratch/" chk=000066434-Freq.chk nprocshared=8 mem=31GB #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 000066434 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 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 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 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 (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| 0.000339 0.000066 0.013391 0.003339 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.729333e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1568.8172221634 244 568 244 73 73 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 42 42 42 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 0 248.19139999999987 AuxInfo=1/0/N:12,15,19,10,17,6,9,13,11,18,16,20,14,8,5,3,7,4,2,1/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:42OOCCCCCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6s7;s5;s4;s4;s8s11;s8;s10;s14s15;s14;s16;s17;s2s18s19;s3;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.319932 0.000000 2.991413 8.024365 0.000000 2.525482 8.551793 1.560650 0.000000 4.372156 6.549738 1.535289 2.557560 0.000000 3.337370 9.218922 1.544904 2.434405 2.705121 0.000000 1.476723 10.027188 2.393077 1.561984 3.812119 2.516271 0.000000 4.540528 5.795375 2.492065 3.025358 1.562263 3.970988 4.333710 0.000000 2.436009 10.438079 2.436654 2.461213 3.906995 1.572114 1.560672 4.870489 0.000000 5.424584 6.319973 2.605656 3.967395 1.541170 3.248961 4.995456 2.516340 4.710268 0.000000 2.992416 7.880321 2.511618 1.516948 2.926768 3.797568 2.633920 2.554945 3.852579 4.414425 0.000000 3.834023 8.761666 2.622080 1.559046 3.186399 3.015353 2.514601 3.889567 3.091395 4.554739 2.490779 0.000000 3.943729 6.627094 2.821546 2.518708 2.566092 4.335007 3.784572 1.528357 4.775737 3.888981 1.362098 3.417492 0.000000 6.073216 4.257351 3.876986 4.404822 2.559359 5.241305 5.812666 1.539777 6.297093 2.951521 3.820527 4.956172 2.601974 0.000000 6.783184 5.003575 3.935549 5.067259 2.525191 4.667850 6.300392 3.010299 6.135112 1.544982 5.254273 5.408051 4.460147 2.593652 0.000000 6.975341 3.768344 4.391466 5.215416 2.886641 5.491041 6.601077 2.563391 6.787019 2.582666 4.957388 5.602363 3.880497 1.426747 1.531164 0.000000 6.847462 3.695121 5.044659 5.280758 3.867892 6.493011 6.689320 2.591520 7.397549 4.367376 4.344626 5.786401 3.030134 1.419538 3.871443 2.441840 0.000000 8.354738 2.478049 5.802565 6.561184 4.287892 6.872978 7.984879 3.864157 8.190127 3.874262 6.194060 6.835118 5.040326 2.457567 2.526288 1.416822 2.796556 0.000000 8.248625 2.405125 6.315418 6.615836 5.009239 7.699494 8.058509 3.894109 8.703281 5.245012 5.719338 6.989065 4.426839 2.476606 4.375889 2.846240 1.407902 2.443305 0.000000 8.917055 1.408484 6.630004 7.165633 5.172664 7.858557 8.628209 4.388023 9.049067 5.039218 6.517852 7.446743 5.265788 2.849818 3.840829 2.462246 2.428286 1.411318 1.411083 0.000000 2.542543 8.241370 1.113033 2.140826 2.143281 2.136737 2.550935 2.576128 2.706822 2.928296 2.699855 3.527607 2.878998 4.051228 4.320616 4.675245 5.138057 6.079838 6.446386 6.841723 0.000000 4.970465 6.432261 2.173646 2.726446 1.110861 3.073314 4.128159 2.186047 4.240889 2.153186 3.145847 2.766674 2.906111 2.780197 2.659474 2.976364 3.982976 4.243571 5.009330 5.110190 3.060190 0.000000 3.858822 9.439699 2.216623 3.410950 3.140980 1.103943 3.366379 4.396875 2.229857 3.182613 4.644125 4.106783 5.003231 5.592834 4.668479 5.671527 6.913412 7.025004 8.063600 8.106429 2.427257 3.691229 0.000000 4.253736 9.208079 2.205419 2.865191 2.934556 1.106923 3.167813 4.383019 2.225160 3.404758 4.271755 2.856056 4.798064 5.461475 4.616550 5.545191 6.734554 6.853916 7.849926 7.896390 3.074385 2.916650 1.780056 0.000000 2.122080 10.740376 3.385221 2.225905 4.703335 3.400237 1.110639 5.174465 2.236149 5.969958 3.097773 2.627603 4.406388 6.594905 7.200256 7.438091 7.362737 8.786977 8.722874 9.359833 3.641088 4.837016 4.306239 3.831122 0.000000 4.403640 6.151989 2.738396 3.509349 2.146915 4.144902 4.529922 1.117960 4.992600 2.656537 3.070762 4.655814 2.119618 2.134570 3.335163 3.002131 3.057283 4.250549 4.299883 4.778166 2.361720 3.067733 4.346783 4.768361 5.477068 0.000000 3.287054 11.147826 3.306668 3.115460 4.659354 2.233533 2.216508 5.733738 1.104079 5.450721 4.565162 3.240140 5.587227 7.094362 6.801881 7.520413 8.194504 8.894372 9.471001 9.779290 3.757790 4.779388 2.885018 2.401147 2.405096 5.975798 0.000000 2.370282 11.059278 3.073343 3.295449 4.565221 2.226223 2.164876 5.420980 1.103506 5.184890 4.514046 4.146500 5.370711 6.889733 6.691303 7.379145 7.990562 8.792669 9.311801 9.664383 2.963616 5.081530 2.401881 3.049630 2.830394 5.323873 1.782183 0.000000 5.652199 7.168118 2.833322 4.247323 2.192337 2.908239 5.083515 3.492466 4.470359 1.106434 5.013246 4.660804 4.726852 4.001236 2.179686 3.507537 5.420014 4.691465 6.258852 5.948354 3.293252 2.560747 2.665215 2.863221 6.030136 3.646907 5.070476 4.933543 0.000000 5.316233 6.581257 2.897487 4.349483 2.176692 3.570092 5.185983 2.704242 4.908603 1.109233 4.683140 5.231237 4.086234 3.234799 2.194355 2.997716 4.563090 4.227211 5.459114 5.314522 2.786747 3.073309 3.272391 4.002829 6.242801 2.363148 5.780679 5.163540 1.780958 0.000000 3.207208 8.546032 3.519203 2.259594 4.019119 4.656792 2.962264 3.545127 4.406558 5.514666 1.101609 2.936038 2.130721 4.679409 6.308261 5.902122 4.955201 7.060047 6.292480 7.231489 3.640256 4.141312 5.549579 5.111673 3.070094 4.013886 5.003984 5.028764 6.100028 5.766133 0.000000 4.140046 9.472290 2.922332 2.224862 3.640426 2.717217 2.685561 4.651787 2.731432 4.781259 3.473018 1.104981 4.393889 5.721682 5.721297 6.174166 6.682806 7.418499 7.848413 8.170223 3.884815 3.205953 3.783104 2.286861 2.733880 5.343548 2.557475 3.832753 4.626104 5.493645 3.932935 0.000000 4.084138 9.327105 3.565301 2.196464 4.156102 3.983126 2.837947 4.599201 3.720125 5.591770 2.704047 1.106481 3.795793 5.624467 6.380979 6.411668 6.250390 7.582858 7.448348 8.044136 4.328429 3.727812 5.084490 3.871281 2.532066 5.373123 3.739811 4.719154 5.756308 6.231279 2.712205 1.784375 0.000000 4.705274 7.877025 2.902799 2.215268 2.895632 3.490336 3.492032 3.573124 3.961474 4.213416 2.768597 1.103314 3.298254 4.346221 4.781279 4.885597 5.151209 6.015722 6.237417 6.611553 3.894357 2.152364 4.499719 3.158258 3.710874 4.515861 4.150209 5.013345 4.396665 5.037744 3.327533 1.790878 1.779201 0.000000 4.660977 6.403289 3.908063 3.505527 3.559803 5.423877 4.667735 2.256097 5.785349 4.761904 2.116176 4.304938 1.097820 2.836987 5.119814 4.248362 2.719227 5.197121 4.053453 5.126573 3.852763 3.840117 6.070202 5.891318 5.177784 2.679228 6.592092 6.333066 5.683670 4.881777 2.423311 5.343547 4.491427 4.129358 0.000000 7.237246 5.230753 4.274136 5.267752 2.905130 4.815432 6.541860 3.649685 6.302518 2.170975 5.591577 5.286639 4.941505 3.216048 1.110425 2.151906 4.410962 2.868949 4.814508 4.178708 4.888340 2.614075 4.917129 4.504544 7.345575 4.196989 6.811851 6.978532 2.398197 3.080233 6.611581 5.491301 6.253981 4.537246 5.639310 0.000000 7.547881 5.067049 4.774278 6.032978 3.481109 5.370336 7.166705 3.895585 6.877360 2.191123 6.239966 6.448124 5.401262 3.387289 1.107539 2.167563 4.544185 2.713674 4.842711 4.085841 5.020030 3.730664 5.165509 5.352837 8.118377 3.982085 7.562471 7.321572 2.603471 2.452783 7.305140 6.695659 7.445989 5.860444 6.008774 1.770925 0.000000 0.992301 9.991966 3.322650 2.633602 4.492276 4.020452 2.023942 4.331984 3.291334 5.663992 2.560338 3.970710 3.475370 5.811126 6.898053 6.869799 6.401798 8.195711 7.808263 8.608219 2.840512 5.074488 4.605391 4.890804 2.473171 4.208292 4.113526 3.350420 6.060756 5.546529 2.562399 4.507147 4.070010 4.754179 4.010796 7.397318 7.701902 0.000000 6.521039 4.551237 5.174027 5.147643 4.253172 6.692625 6.474945 2.810738 7.386414 5.012672 3.965030 5.732753 2.690714 2.183145 4.769724 3.440142 1.094324 3.890621 2.147485 3.407880 5.176495 4.415147 7.198443 7.024879 7.060609 3.214649 8.196712 7.954619 6.064112 5.141332 4.373830 6.724289 6.034787 5.222465 2.018396 5.315997 5.498119 5.940921 0.000000 9.113451 2.736611 6.415355 7.298812 4.898575 7.313049 8.688162 4.736097 8.727996 4.203484 7.092192 7.496239 6.004702 3.449630 2.695492 2.174643 3.896528 1.099979 3.439897 2.179601 6.735495 4.808495 7.362084 7.201719 9.513608 5.075091 9.383756 9.318626 4.833818 4.578084 8.003808 7.961060 8.307966 6.652979 6.245110 2.844151 2.530485 9.039672 4.990586 0.000000 8.943397 2.606246 7.226145 7.388229 5.992604 8.654500 8.811011 4.779834 9.571950 6.313616 6.347167 7.746244 5.075317 3.471648 5.469236 3.939949 2.189937 3.430362 1.093776 2.168322 7.317699 5.975457 9.058571 8.825960 9.411504 5.148958 10.340009 10.177618 7.337669 6.491982 6.774936 8.664219 8.091406 7.007467 4.497565 5.882874 5.911045 8.411945 2.491102 4.337158 0.000000 10.779356 0.989234 8.318992 8.967169 6.805575 9.401165 10.433860 6.240942 10.710245 6.380818 8.436991 9.130685 7.217644 4.724192 4.949974 3.948587 4.411604 2.540130 3.243974 1.986961 8.575937 6.662824 9.548577 9.325618 11.180917 6.583015 11.390408 11.327400 7.127040 6.667280 9.174721 9.752542 9.769530 8.221010 7.111493 5.087905 4.849440 10.529180 5.355235 2.374390 3.577058 0.000000 C18H22O2 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 0 248.19139999999987 AuxInfo=1/0/N:12,15,19,10,17,6,9,13,11,18,16,20,14,8,5,3,7,4,2,1/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:42OOCCCCCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6s7;s5;s4;s4;s8s11;s8;s10;s14s15;s14;s16;s17;s2s18s19;s3;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8839471 0.1787976 0.1612951 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= 13530 NPrTT= 68382 LenC2= 12146 LenP2D= 39448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.13D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 237 237 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -848.036121210891 -848.142025028579 -0.105903817689 -848.393177272941 -0.251152244361 -848.402149298684 -0.008972025743 -848.408971232512 -0.006821933829 -848.409869312204 -0.000898079692 -848.409941747839 -0.000072435635 -848.409949833800 -0.000008085961 -848.410101227698 -0.000151393898 -848.410101500422 -0.000000272723 -848.410101668135 -0.000000167713 -848.410101892172 -0.000000224037 -848.410101902703 -0.000000010531 -848.410101903468 -0.000000000765 -848.410101903617 -0.000000000149 -848.410101903603 0.000000000014 -848.410101904 16 8.440280819595e+02 -5.112427927048e+03 1.851172521022e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454275001. IVT= 201066 IEndB= 201066 NGot= 4160749568 MDV= 3713827508 LenX= 3713827508 LenY= 3713767531 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 4160748900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086220. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 3.77D+02 9.60D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 9.73D+01 2.00D+00. 126 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 3.06D-01 6.39D-02. 126 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.81D-04 1.14D-03. 66 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.50D-08 1.33D-05. 4 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 2.51D-12 3.18D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.56D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 576 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.014 -3.080 187.575 -0.569 2.612 127.495 417.228 -4.756 350.131 2.346 11.260 230.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3018.400S 2017-05-30T21:39:25.000+02:00 -18.78901 -18.74930 -9.96256 -9.94266 -9.91341 -9.91057 -9.90981 -9.90637 -9.90372 -9.90194 -9.90116 -9.90045 -9.90028 -9.89804 -9.89775 -9.89238 -9.89010 -9.88776 -9.88743 -9.88564 -0.96577 -0.91693 -0.79139 -0.77314 -0.73487 -0.71629 -0.68978 -0.67341 -0.65900 -0.64188 -0.62100 -0.59607 -0.57404 -0.55641 -0.54563 -0.51218 -0.50836 -0.49616 -0.47719 -0.46889 -0.44675 -0.44535 -0.42410 -0.41389 -0.40662 -0.40068 -0.38920 -0.37426 -0.37310 -0.36716 -0.35849 -0.35579 -0.34938 -0.34366 -0.34133 -0.33480 -0.33176 -0.31815 -0.31460 -0.30917 -0.30331 -0.29610 -0.29271 -0.28618 -0.27430 -0.26940 -0.26212 -0.25618 -0.24508 -0.21931 -0.21539 -0.20840 -0.18740 -0.04026 -0.02445 -0.01931 0.03370 0.05962 0.07549 0.08370 0.08881 0.09170 0.09814 0.10073 0.10532 0.11349 0.12044 0.12633 0.13019 0.13351 0.13961 0.14313 0.14786 0.14864 0.15245 0.15991 0.16284 0.16874 0.17426 0.17987 0.18723 0.19029 0.19513 0.20150 0.20621 0.21158 0.21798 0.22580 0.23273 0.23626 0.24480 0.25107 0.25478 0.26474 0.26731 0.27580 0.27850 0.28590 0.29006 0.29438 0.29943 0.30895 0.31742 0.32206 0.33117 0.34133 0.34480 0.34968 0.35987 0.36694 0.37061 0.37439 0.37916 0.38157 0.38883 0.39557 0.39911 0.40445 0.41537 0.42174 0.42725 0.42927 0.43279 0.43664 0.44254 0.44545 0.45415 0.46630 0.47188 0.48492 0.48756 0.49522 0.50060 0.51497 0.51760 0.53357 0.54361 0.55105 0.56344 0.57116 0.57887 0.58595 0.61755 0.61873 0.62476 0.63107 0.64408 0.66505 0.68776 0.69959 0.70661 0.70932 0.73420 0.74734 0.77292 0.77898 0.79356 0.81836 0.84370 0.85785 0.87132 0.90364 0.90765 0.92173 0.93442 0.94041 0.95391 0.95950 0.96957 0.97604 0.98787 0.99799 1.00756 1.01477 1.03652 1.05063 1.05501 1.07566 1.09182 1.10089 1.10468 1.11661 1.13062 1.13910 1.15333 1.16054 1.20716 1.22936 1.23115 1.24262 1.25705 1.26638 1.28693 1.33877 1.34020 1.37552 1.41823 1.44516 1.45949 1.52876 1.59592 1.63527 1.73243 1.79676 22.32331 22.45953 22.53731 22.54398 22.58152 22.60902 22.61033 22.62419 22.64600 22.68366 22.69666 22.70185 22.71759 22.72550 22.74338 22.74799 22.77398 22.80519 41.52291 41.55410 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 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 -0.450596 -0.437583 -0.105520 0.266447 -0.093914 -0.575360 -0.206939 -0.257455 -0.444028 -0.521494 -0.341556 -0.793715 -0.188147 0.267969 -0.575968 0.325711 -0.369804 -0.580767 -0.400334 0.294332 0.238470 0.234905 0.210760 0.226049 0.211677 0.226735 0.218236 0.241893 0.223006 0.218391 0.231817 0.234385 0.217126 0.233548 0.189316 0.223028 0.225130 0.339949 0.220284 0.223130 0.249354 0.351532 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 O O C C C C C C C C C C C C C C C C C C -0.110647 -0.086051 0.132950 0.266447 0.140991 -0.138552 0.004738 -0.030720 0.016101 -0.080096 -0.109739 -0.108657 0.001169 0.267969 -0.127810 0.325711 -0.149520 -0.357637 -0.150980 0.294332 0.00000 1.21742543e-01 6.25873957e-01 5.10769851e-01 2.62013674e+02 -3.07971358e+00 1.87574700e+02 -5.69009251e-01 2.61152022e+00 1.27494741e+02 -4.1477 -0.0007 -0.0005 0.0004 5.7542 10.5813 28.3897 57.8869 96.3731 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2714 57.8700 96.3713 108.5964 125.8931 162.7511 178.1441 184.2996 214.0938 237.2549 242.9953 259.2987 285.9065 299.8666 313.3737 343.9524 362.4156 365.0216 409.1605 420.6462 430.9813 437.8364 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