Gaussian 09 GINC-KIMIK2020 CBGUSER 000038274 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:19,18,17,14,16,15,11,9,13,12,10,7,6,4,8,5,3,1,2/CRV:15.3,17.2/rA:52OON2CCCCC3CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s4;;s4;s3s5s6;s4;s6;s6;s7;s10;s9;s12;s13;s11;s15;s16;s4;s5;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s1;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32719.inp" -scrdir="/scratch/" chk=000038274.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 000038274 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 4 4 4 5 5 6 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 42 3 52 8 5 7 9 20 8 21 8 10 11 22 12 23 24 14 25 26 13 27 28 17 29 30 15 31 32 16 33 34 35 36 37 18 38 39 19 40 41 43 44 45 46 47 48 49 50 51 1.4157 0.972 1.394 0.972 1.3008 1.5525 1.5471 1.5491 1.0953 1.5412 1.092 1.5383 1.5456 1.5377 1.093 1.5325 1.0944 1.097 1.5223 1.0912 1.097 1.5335 1.0972 1.0982 1.5234 1.0953 1.0969 1.5297 1.0947 1.0968 1.5308 1.0952 1.0965 1.0945 1.095 1.0932 1.5205 1.0963 1.0963 1.5204 1.0962 1.0961 1.0902 1.0949 1.0951 1.0946 1.0945 1.0946 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 5 3 2 5 5 5 7 7 9 1 1 1 4 4 8 8 8 8 10 10 11 4 4 4 12 12 23 3 3 5 4 4 4 14 14 25 6 6 6 13 13 27 6 6 6 17 17 29 7 7 7 15 15 31 10 10 10 16 16 33 9 9 9 35 35 36 12 12 12 18 18 38 13 13 13 19 19 40 11 11 11 43 43 44 15 15 15 46 46 47 16 16 16 49 49 50 1 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 42 52 8 7 9 20 9 20 20 4 8 21 8 21 21 10 11 22 11 22 22 12 23 24 23 24 24 5 6 6 14 25 26 25 26 26 13 27 28 27 28 28 17 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 18 38 39 38 39 39 19 40 41 40 41 41 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 107.6462 101.6267 112.1546 112.4334 110.6934 108.2013 112.9501 106.0756 106.0624 111.4603 111.2517 106.2741 111.2062 108.9152 107.5039 110.7993 111.7234 112.8457 112.9478 104.1243 104.0181 113.4199 110.2193 109.3913 107.194 109.9414 106.4251 123.5316 117.5857 118.8534 115.4288 110.9221 109.5171 106.2105 107.9629 106.3609 116.2446 109.1975 108.2505 108.628 108.2829 105.7314 112.759 110.6539 109.3909 108.8323 108.5882 106.397 111.1838 110.6553 109.3981 108.7731 109.6669 107.0708 111.0081 110.2397 109.357 109.2534 109.7993 107.1014 110.9958 109.9827 111.89 107.9778 108.6666 107.1746 111.4786 109.844 109.8959 109.2187 109.0511 107.2519 111.476 109.8655 109.8606 109.0378 109.2367 107.2641 112.9484 109.9171 110.4996 107.7665 107.8043 107.7241 111.0004 110.2649 110.9959 108.0738 108.3117 108.0881 110.9873 110.2638 111.0039 108.0945 108.3051 108.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 42 52 2 2 7 7 7 9 9 9 20 20 20 5 5 5 9 9 9 20 20 20 5 5 5 7 7 7 20 20 20 1 1 4 4 21 21 10 10 11 11 22 22 8 8 8 11 11 11 22 22 22 8 8 8 10 10 10 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 1 1 1 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 5 5 5 3 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 4 8 21 8 5 6 1 8 21 1 8 21 1 8 21 12 23 24 12 23 24 12 23 24 14 25 26 14 25 26 14 25 26 3 6 3 6 3 6 3 5 3 5 3 5 13 27 28 13 27 28 13 27 28 17 29 30 17 29 30 17 29 30 15 31 32 15 31 32 15 31 32 35 36 37 35 36 37 35 36 37 16 33 34 16 33 34 16 33 34 43 44 45 43 44 45 43 44 45 18 38 39 18 38 39 18 38 39 19 40 41 19 40 41 19 40 41 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 169.9727 -65.2829 51.4429 179.982 178.0062 0.0028 -77.0665 158.1636 39.8701 50.2988 -74.471 167.2355 166.1189 41.3491 -76.9445 -73.2571 166.5551 49.8697 160.5873 40.3994 -76.2859 44.8198 -75.3681 167.9466 172.9228 52.079 -65.0158 -59.9962 179.16 62.0652 55.7792 -65.0646 177.8406 -62.7258 115.2537 62.1613 -119.8592 -178.6978 -0.7183 113.5475 -64.5523 -119.5613 62.3389 -2.7665 179.1336 -58.6669 64.6159 179.2687 175.1205 -61.5968 53.056 62.9238 -173.7934 -59.1407 60.0019 -62.1548 -179.059 -174.2809 63.5624 -53.3418 -62.0191 175.8242 58.92 178.8089 57.8148 -59.9174 -59.3007 179.7052 61.973 55.9852 -65.0089 177.2589 -52.4939 -171.9219 69.0842 70.8732 -48.5548 -167.5487 -175.3838 65.1882 -53.8057 178.7226 57.5199 -59.9788 55.1443 -66.0585 176.4429 -59.23 179.5673 62.0686 -59.3302 -179.7187 61.5202 63.8462 -56.5423 -175.3034 179.274 58.8855 -59.8757 178.4321 -60.3647 57.4051 -59.475 61.7282 179.498 57.3159 178.519 -63.7112 -178.724 -57.736 60.0405 -56.9433 64.0446 -178.1789 60.2375 -178.7746 -60.998 -60.2809 179.9852 60.2363 178.1523 58.4184 -61.3305 61.2379 -58.496 -178.2449 -60.1601 -179.9108 60.3453 178.3698 58.6191 -61.1248 61.4382 -58.3126 -178.0564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 312 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 52 52 52 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= 16290 NPrTT= 79899 LenC2= 14540 LenP2D= 44834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.40D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 92 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00128 0.00176 0.00234 0.00261 0.00279 0.00311 0.00352 0.00395 0.00437 0.00485 0.00504 0.00581 0.00651 0.01310 0.01404 0.01613 0.02354 0.03299 0.03401 0.03484 0.03497 0.03518 0.03556 0.03584 0.03751 0.03919 0.04121 0.04431 0.04597 0.04727 0.04745 0.04752 0.04785 0.04814 0.04833 0.04865 0.04981 0.05139 0.05155 0.05467 0.05480 0.05537 0.05549 0.05565 0.05582 0.05596 0.05618 0.05644 0.05950 0.07012 0.08303 0.08318 0.08416 0.08469 0.08512 0.08634 0.08657 0.08720 0.09052 0.11589 0.12077 0.12127 0.12193 0.12299 0.12327 0.12469 0.12655 0.14362 0.14776 0.15394 0.15579 0.15897 0.15910 0.15928 0.15986 0.15997 0.16011 0.16041 0.16118 0.16136 0.16231 0.17126 0.17767 0.18164 0.18756 0.19316 0.20259 0.20618 0.21461 0.21711 0.21949 0.22090 0.22574 0.22774 0.23179 0.26721 0.27256 0.27716 0.27911 0.28808 0.29036 0.29351 0.29510 0.29566 0.29828 0.30229 0.30436 0.30650 0.30942 0.31142 0.32176 0.33420 0.33748 0.33903 0.33979 0.33985 0.34033 0.34054 0.34081 0.34103 0.34106 0.34107 0.34124 0.34153 0.34194 0.34234 0.34257 0.34273 0.34284 0.34286 0.34300 0.34306 0.34323 0.34391 0.34404 0.34488 0.34539 0.34672 0.34828 0.34928 0.35154 0.35924 0.37146 0.38476 0.43731 0.48846 0.52960 0.62134 0.73978 RFO step: Lambda=-3.08401736D-07. 1 2 0.00114069 0.00000086 0.00000054 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 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 2.77330 1.88990 2.76868 1.87385 2.48767 2.95176 2.93639 2.93362 2.09957 2.90868 2.09614 2.88466 2.93970 2.95786 2.09595 2.92127 2.09527 2.09306 2.91874 2.09311 2.09058 2.92164 2.09597 2.09588 2.91590 2.09187 2.09540 2.92197 2.09820 2.09970 2.92095 2.09653 2.09705 2.09231 2.08946 2.08992 2.91742 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-0.00009 -0.00011 -0.00003 -0.00008 0.00001 -0.00015 -0.00015 -0.00006 -0.00022 -0.00022 -0.00006 -0.00022 -0.00021 0.00161 0.00165 0.00174 0.00174 0.00177 0.00187 0.00162 0.00165 0.00175 0.00133 0.00127 0.00133 0.00129 0.00123 0.00129 0.00124 0.00118 0.00124 -0.00007 -0.00005 -0.00007 0.00012 0.00014 0.00011 0.00011 0.00012 0.00010 0.00054 0.00052 0.00055 0.00058 0.00056 0.00059 0.00054 0.00053 0.00055 -0.00026 -0.00026 -0.00024 -0.00033 -0.00033 -0.00030 -0.00027 -0.00027 -0.00024 2.77365 1.89007 2.76865 1.87385 2.48774 2.95216 2.93659 2.93359 2.09950 2.90873 2.09595 2.88478 2.93987 2.95779 2.09603 2.92139 2.09528 2.09307 2.91867 2.09315 2.09055 2.92161 2.09590 2.09590 2.91590 2.09186 2.09540 2.92192 2.09819 2.09971 2.92095 2.09651 2.09706 2.09228 2.08945 2.08992 2.91744 2.09528 2.09641 2.91734 2.09713 2.09651 2.08695 2.08957 2.08661 2.09125 2.08934 2.09121 2.09074 2.08903 2.09061 1.85160 1.78105 1.98244 1.91125 1.94280 1.87838 1.94803 1.88274 1.89828 1.89969 1.93878 1.86225 2.00501 1.88807 1.86385 1.96077 1.97385 1.84708 1.93652 1.88342 1.85440 2.00358 1.89775 1.88678 1.89075 1.91699 1.86296 1.95164 2.18131 2.14792 1.97952 1.91521 1.89060 1.90071 1.92281 1.85062 1.98976 1.92761 1.87913 1.91662 1.89664 1.84802 2.00514 1.91847 1.86027 1.91587 1.90343 1.85386 1.96927 1.92341 1.91241 1.89394 1.90441 1.85689 1.97073 1.92287 1.90412 1.90312 1.90926 1.84980 1.93990 1.93828 1.95081 1.87790 1.87841 1.87524 1.97280 1.90266 1.90395 1.91383 1.91230 1.85450 1.97077 1.90481 1.90659 1.91154 1.91281 1.85363 1.94782 1.92857 1.93781 1.88401 1.87186 1.89147 1.93753 1.94656 1.93677 1.88128 1.87840 1.88050 1.93717 1.94618 1.93701 1.88165 1.87777 1.88129 -2.10752 0.11680 2.14197 -3.09360 3.09606 0.02586 -1.13752 2.95951 0.87958 1.02487 -1.16128 3.04197 3.10343 0.91728 -1.16265 -1.28283 2.87975 0.86352 2.84103 0.72042 -1.29581 0.75666 -1.36395 2.90300 2.79803 0.66812 -1.34482 -1.34377 2.80951 0.79657 0.73138 -1.39852 2.87172 -0.09172 2.98008 2.07390 -1.13749 -2.11590 0.95590 2.40682 -0.65567 -1.66757 1.55312 0.35559 -2.70691 -1.13617 1.03145 3.04151 2.91827 -1.19729 0.81276 0.89335 3.06097 -1.21216 1.05972 -1.11118 -3.11312 -3.00186 1.11043 -0.89151 -0.95908 -3.12998 1.15127 -3.12108 1.04206 -0.99549 -0.99666 -3.11671 1.12893 1.03206 -1.08799 -3.12554 -1.10031 3.09282 0.99883 1.03765 -1.05240 3.13678 3.06046 0.97040 -1.12360 3.11202 0.97952 -1.04431 0.93851 -1.19399 3.06537 -1.07547 3.07522 1.05139 -1.08133 3.10535 1.00605 1.09094 -1.00556 -3.10487 3.11532 1.01882 -1.08048 -3.14072 -1.00767 1.01045 -1.00407 1.12898 -3.13609 1.01237 -3.13777 -1.11965 3.11841 -1.03449 0.98522 -1.02123 1.10906 3.12877 0.99445 3.12474 -1.13874 -1.04103 -3.13932 1.04709 3.11537 1.01708 -1.07970 1.08630 -1.01199 -3.10877 -1.04583 3.13910 1.04140 3.11086 1.01260 -1.08510 1.08387 -1.01439 -3.11208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000026 0.005994 0.001141 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.269421e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 4 4 4 5 5 6 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 42 3 52 8 5 7 9 20 8 21 8 10 11 22 12 23 24 14 25 26 13 27 28 17 29 30 15 31 32 16 33 34 35 36 37 18 38 39 19 40 41 43 44 45 46 47 48 49 50 51 1.4676 1.0001 1.4651 0.9916 1.3164 1.562 1.5539 1.5524 1.111 1.5392 1.1092 1.5265 1.5556 1.5652 1.1091 1.5459 1.1088 1.1076 1.5445 1.1076 1.1063 1.5461 1.1091 1.1091 1.543 1.107 1.1088 1.5462 1.1103 1.1111 1.5457 1.1094 1.1097 1.1072 1.1057 1.1059 1.5438 1.1088 1.1094 1.5438 1.1098 1.1094 1.1044 1.1058 1.1042 1.1066 1.1056 1.1066 1.1064 1.1055 1.1063 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 5 3 2 5 5 5 7 7 9 1 1 1 4 4 8 8 8 8 10 10 11 4 4 4 12 12 23 3 3 5 4 4 4 14 14 25 6 6 6 13 13 27 6 6 6 17 17 29 7 7 7 15 15 31 10 10 10 16 16 33 9 9 9 35 35 36 12 12 12 18 18 38 13 13 13 19 19 40 11 11 11 43 43 44 15 15 15 46 46 47 16 16 16 49 49 50 1 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 42 52 8 7 9 20 9 20 20 4 8 21 8 21 21 10 11 22 11 22 22 12 23 24 23 24 24 5 6 6 14 25 26 25 26 26 13 27 28 27 28 28 17 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 18 38 39 38 39 39 19 40 41 40 41 41 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 106.0986 102.047 113.5768 109.514 111.328 107.6269 111.6105 107.8632 108.7513 108.8372 111.0841 106.7162 114.8874 108.1831 106.767 112.3477 113.0771 105.823 110.9638 107.9255 106.2457 114.7894 108.7263 108.1073 108.339 109.8355 106.7452 111.8202 124.9746 123.0706 113.4141 109.7351 108.327 108.9113 110.1591 106.0329 113.9991 110.4494 107.6683 109.8058 108.6766 105.8848 114.864 109.922 106.5959 109.7797 109.0611 106.2191 112.8233 110.2081 109.5719 108.5157 109.1161 106.3933 112.9136 110.1663 109.1041 109.0373 109.3967 105.9862 111.1518 111.053 111.7697 107.5983 107.6236 107.4443 113.0353 109.0141 109.0874 109.6566 109.5665 106.2527 112.9119 109.1352 109.2416 109.5264 109.597 106.2061 111.5992 110.5062 111.021 107.9445 107.2489 108.3774 111.0153 111.5294 110.9703 107.7874 107.6216 107.7451 110.9897 111.5097 110.9819 107.811 107.5878 107.7909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 42 42 42 52 2 2 7 7 7 9 9 9 20 20 20 5 5 5 9 9 9 20 20 20 5 5 5 7 7 7 20 20 20 1 1 4 4 21 21 10 10 11 11 22 22 8 8 8 11 11 11 22 22 22 8 8 8 10 10 10 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 1 1 1 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 5 5 5 3 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 8 21 8 5 6 1 8 21 1 8 21 1 8 21 12 23 24 12 23 24 12 23 24 14 25 26 14 25 26 14 25 26 3 6 3 6 3 6 3 5 3 5 3 5 13 27 28 13 27 28 13 27 28 17 29 30 17 29 30 17 29 30 15 31 32 15 31 32 15 31 32 35 36 37 35 36 37 35 36 37 16 33 34 16 33 34 16 33 34 43 44 45 43 44 45 43 44 45 18 38 39 18 38 39 18 38 39 19 40 41 19 40 41 19 40 41 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 -120.8976 6.5537 122.569 -177.2825 177.3495 1.4704 -65.199 169.542 50.3916 58.7075 -66.5515 174.298 177.7956 52.5366 -66.6138 -73.4803 165.0192 49.4934 162.7791 41.2786 -74.2473 43.3762 -78.1243 166.3499 160.2943 38.2501 -77.0863 -76.9963 160.9596 45.6231 41.8795 -80.1646 164.4989 -5.1727 170.798 118.9063 -65.123 -121.1567 54.814 137.8431 -37.5907 -95.599 88.9671 20.3019 -155.132 -65.106 59.0779 174.2505 167.2069 -68.6093 46.5633 51.1789 175.3627 -69.4647 60.7052 -63.6746 -178.3842 -172.0057 63.6145 -51.0951 -54.9442 -179.3239 65.9665 -178.8735 59.6569 -57.0901 -57.1621 -178.6317 64.6214 59.0851 -62.3845 -179.1314 -63.0424 177.2021 57.2278 59.4592 -60.2963 179.7294 175.3574 55.6019 -64.3724 178.305 56.131 -59.826 53.7761 -68.3979 175.6451 -61.6164 176.2095 60.2525 -62.0479 177.8293 57.5426 62.4068 -57.716 -178.0027 178.4022 58.2793 -62.0074 -180.0262 -57.8079 57.818 -57.6028 64.6155 -179.7586 57.9334 -179.8483 -64.2225 178.6756 -59.2687 56.4533 -58.5189 63.5367 179.2587 56.9716 179.0272 -65.2508 -59.6776 -179.8999 59.9621 178.4643 58.2421 -61.8959 62.2095 -58.0127 -178.1507 -59.9065 179.8721 59.6815 178.258 58.0366 -62.1541 62.1164 -58.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,18,17,14,16,15,11,9,13,12,10,7,6,4,8,5,3,1,2/CRV:15.3,17.2/rA:52OON2CCCCC3CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s4;;s4;s3s5s6;s4;s6;s6;s7;s10;s9;s12;s13;s11;s15;s16;s4;s5;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s1;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3991485 0.1952491 0.1765661 -9.89276 -9.88943 -9.88904 -9.88754 -9.88622 -9.88427 -9.87939 -9.87796 -9.87537 -9.87291 -9.87290 -9.87142 -9.86239 -9.86017 -1.01208 -0.94812 -0.79753 -0.73654 -0.73376 -0.71093 -0.70344 -0.66555 -0.65607 -0.63977 -0.61181 -0.58214 -0.54883 -0.54438 -0.53236 -0.51771 -0.51405 -0.51152 -0.49470 -0.47545 -0.43101 -0.42436 -0.41430 -0.41022 -0.40225 -0.40167 -0.38830 -0.38457 -0.37845 -0.37339 -0.37081 -0.35696 -0.35251 -0.34991 -0.34379 -0.33801 -0.33313 -0.32515 -0.31421 -0.30858 -0.30694 -0.30262 -0.29740 -0.29379 -0.29083 -0.28789 -0.28409 -0.28145 -0.27595 -0.26840 -0.26748 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0.05753 -0.10011 0.00091 0.17147 0.07367 -0.01864 0.01733 0.23384 0.20194 0.07755 -0.18211 0.18649 -0.13689 -0.27884 -0.25048 0.14486 0.05868 0.07205 -0.11716 0.14251 0.02625 0.17558 -0.59307 -0.18510 0.00317 -0.00397 0.00301 -0.00169 0.00426 -0.00208 -0.00166 -0.00040 -0.00073 -0.00157 -0.00010 0.00040 -0.00077 0.00086 0.00233 -0.00172 0.00673 -0.02649 -0.00844 0.00090 -0.00004 -0.00055 0.00057 0.00018 0.00063 -0.00002 -0.00001 0.00011 -0.00017 -0.00014 0.00000 0.00001 -0.00003 -0.00020 -0.00002 0.00000 0.00009 0.00005 0.00768 -0.00227 -0.02677 0.01205 0.00898 0.00923 -0.00550 -0.00594 -0.00665 0.01712 0.00876 -0.01832 -0.00547 0.00766 -0.03318 0.00325 -0.04224 -0.05086 -0.00909 -0.04491 0.01631 0.02858 0.03169 -0.03874 0.03042 0.05094 -0.00071 0.00678 0.02962 0.00899 0.01091 -0.04622 0.02880 0.00290 0.02352 0.00752 0.00063 0.01045 0.01432 0.00764 0.00024 -0.03565 0.00455 0.01745 0.00602 -0.00881 -0.00634 -0.01329 -0.00296 -0.03088 -0.06216 -0.00158 -0.01262 0.00070 -0.02801 -0.02621 0.02845 0.00075 -0.33071 1.02644 -0.28670 -0.25595 -0.74367 0.05998 -0.59210 0.03388 -0.33801 -0.32508 -0.09797 -0.11094 0.11626 0.07421 -0.01992 0.15025 0.15308 -0.03584 -0.07243 0.24072 -0.12891 0.03489 -0.10795 -0.16634 -0.00323 0.03412 0.07368 -0.15828 -0.01421 0.10478 0.07428 0.01251 -0.09070 0.08209 -0.06283 0.11274 0.00554 0.07611 0.05603 -0.14381 -0.14036 -0.13143 -0.04409 0.08344 -0.02633 -0.10577 0.09320 -0.19459 0.00773 -0.01471 -0.00927 -0.10080 -0.04427 0.06281 -0.03436 0.04991 0.09043 0.01690 0.02529 -0.01452 0.01923 0.09851 0.03584 -0.03419 0.12399 0.04705 0.06881 0.19348 0.08350 -0.25546 0.01967 -0.19305 -0.21160 -0.08316 0.17321 -0.07769 -0.02658 -0.14121 0.03156 0.00103 0.10267 0.01063 0.00281 0.02797 0.06085 0.05443 -0.12843 0.08013 0.04287 0.03622 0.34412 -0.08031 -0.03551 -0.30032 0.03941 -0.05685 -0.12300 0.01079 0.01728 -0.18924 0.04134 -0.00889 0.35215 0.13478 0.51237 1.62539 0.32004 -0.11755 -0.90185 0.27646 -0.40820 -0.25286 -0.44660 0.09345 0.31894 0.07226 -0.24078 -0.16066 0.02919 -0.02412 0.03617 0.10589 -0.15040 -0.09603 0.04200 0.08056 -0.14682 -0.08933 -0.10036 -0.00176 0.12683 0.31993 0.04557 -0.00524 0.07436 -0.12930 0.13179 0.01123 0.05725 0.03116 0.04733 -0.02759 0.01839 0.08143 0.06491 -0.02456 -0.06869 0.09219 -0.04831 -0.15992 -0.14846 0.04701 0.06227 0.01271 -0.09315 0.20194 0.04534 0.40826 0.09041 0.12865 -0.02130 -0.00280 0.02146 0.00380 0.00994 0.00346 -0.00113 -0.02235 -0.00937 -0.00826 -0.00693 -0.00183 0.00909 0.00619 -0.01248 -0.00364 0.02719 -0.03285 -0.00186 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 N 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 H 1S 2S 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1.1688 1.1539 1.4406 2.1847 -117.1622 -117.3183 -124.5929 -1.2973 0.0596 -3.8889 2.5289 2.3729 -4.9018 -1.2973 0.0596 -3.8889 25.3944 -53.7125 7.4798 32.4444 -13.7190 1.8001 10.0913 0.3771 2.9663 -2.0829 -6045.7886 -2160.8437 -1535.7558 -46.6057 92.7051 -107.5573 -51.7762 41.4237 -9.6290 -1359.9818 -1265.4455 -632.2322 -21.3729 48.2586 4.3263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,18,17,14,16,15,11,9,13,12,10,7,6,4,8,5,3,1,2/CRV:15.3,17.2/rA:52OON2CCCCC3CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s4;;s4;s3s5s6;s4;s6;s6;s7;s10;s9;s12;s13;s11;s15;s16;s4;s5;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s1;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3139929 0.2636999 0.1781418 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= 244 245 245 245 246 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 16290 NPrTT= 79899 LenC2= 14695 LenP2D= 45348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.23D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 250 250 250 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -832.933297878903 -833.086909320357 -0.153611441454 -833.452145727351 -0.365236406994 -833.450893878433 0.001251848919 -833.487144701539 -0.036250823107 -833.490311126082 -0.003166424543 -833.490582771086 -0.000271645004 -833.490606097188 -0.000023326101 -833.490495162261 0.000110934927 -833.490495706056 -0.000000543796 -833.490495744172 -0.000000038116 -833.490495943110 -0.000000198938 -833.490496004503 -0.000000061393 -833.490496005789 -0.000000001286 -833.490496005963 -0.000000000174 -833.490496005991 -0.000000000028 -833.490496006 16 8.302537099710e+02 -5.145503611621e+03 1.879283688733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795358. IVT= 218334 IEndB= 218334 NGot= 939524096 MDV= 398215907 LenX= 398215907 LenY= 398149930 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.59841327e-01 4.53988054e-01 5.66787360e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007359608 -0.011753940 -0.035494350 0.027511557 -0.008182710 0.025817724 -0.034803872 -0.004707687 -0.039303910 -0.003958057 -0.007097756 -0.012655169 -0.002477167 -0.015946417 0.032628112 -0.000074241 0.013506580 -0.001883437 0.008900620 -0.000303230 0.001610832 0.013765360 0.022481259 0.023742980 0.000462430 0.000577795 -0.006954095 -0.006106042 0.001930452 -0.000310896 -0.004379573 0.002974810 -0.005341734 -0.003206518 -0.002410959 -0.009358429 -0.004465447 0.005699915 0.006186878 -0.005143591 0.000944776 0.000694194 0.002371892 0.000596231 0.004936127 0.000789872 -0.005633847 -0.000052407 -0.000060870 0.000556767 0.008402314 -0.004663185 0.004804501 -0.000592261 0.004334421 0.003481910 -0.003246050 0.002337737 0.000338286 0.010544664 -0.002792944 0.009314525 0.012622215 0.001388635 -0.012159352 -0.002374637 -0.004854108 -0.006568757 -0.000992013 0.002058292 0.002640294 -0.006907136 0.010574090 0.001862521 0.003096886 0.003578896 0.002993637 -0.005767451 -0.005507149 0.007518724 -0.004942401 0.002063039 0.004056223 0.005850226 -0.005679534 0.006918811 -0.004191186 0.004970337 0.004938060 0.003026282 0.007499563 0.005453638 0.002220420 -0.001647601 -0.002517336 0.007694173 -0.002113183 -0.006641119 -0.005950117 0.004529715 -0.005391741 0.002160094 -0.003406214 -0.001668288 0.007943735 0.000358080 -0.006585106 -0.002009547 -0.008077236 0.001977872 -0.001805435 0.001843283 0.001102529 -0.007619207 -0.005306687 -0.005469421 -0.002735983 -0.006034710 0.005685761 -0.002268242 0.001432928 0.005033092 0.006085656 0.013622450 0.007344146 -0.005608093 -0.003650083 -0.005128868 -0.005966600 -0.005239119 0.001399285 0.005322644 0.003817519 -0.005077534 0.003380193 -0.001801154 -0.001788925 0.006949182 -0.005605698 0.006073731 -0.000270898 0.005395988 0.004851061 0.002077658 0.005129278 -0.004515073 0.002285543 0.005268380 0.004178459 -0.004496065 -0.001756668 -0.004456500 -0.005636682 0.006165897 -0.017231086 -0.000544305 0.039303910 0.008932368 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -833.522279869335 -833.522295704210 -0.000015834876 -833.522295643896 0.000000060315 -833.522295738493 -0.000000094597 -833.522295754430 -0.000000015938 -833.522295756244 -0.000000001814 -833.522295756313 -0.000000000068 -833.522295756329 -0.000000000016 -833.522295756 8 8.290623523602e+02 -5.144580479815e+03 1.879459275804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795358. IVT= 218334 IEndB= 218334 NGot= 939524096 MDV= 398215907 LenX= 398215907 LenY= 398149930 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805348 -18.737206 -14.052959 -9.949976 -9.947803 -9.912813 -9.898525 -9.896566 -9.896193 -9.890409 -9.889474 -9.883966 -9.882799 -9.880786 -9.879781 -9.877911 -9.877462 -9.877294 -9.876279 -0.984507 -0.914680 -0.804623 -0.737712 -0.729833 -0.704661 -0.698446 -0.664004 -0.654710 -0.634099 -0.610692 -0.584277 -0.549788 -0.546655 -0.539026 -0.516379 -0.514365 -0.508692 -0.491516 -0.455309 -0.424678 -0.417645 -0.414691 -0.406132 -0.399938 -0.392760 -0.389192 -0.385542 -0.375770 -0.368543 -0.364218 -0.359193 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0.14192 0.13915 -0.08884 0.05653 0.12589 0.01259 0.06110 0.31705 -0.09439 0.15497 0.05135 -0.02338 -0.01563 0.00063 0.01032 0.00150 0.01387 0.00972 -0.00810 -0.01524 0.01442 0.01589 0.00317 -0.00228 0.00191 0.00629 0.00508 -0.00062 0.01456 -0.04197 -0.00381 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 N 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 H 1S 2S 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 N 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 H 1S|2S|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13232 0.85948 0.94109 0.92278 1.25055 1.11187 1.08165 0.47727 0.31728 0.37535 1.13252 0.85923 0.96379 0.93799 1.08676 1.11717 1.17316 0.38053 0.35079 0.42535 1.16012 0.82990 0.90966 0.83021 0.81331 0.95555 1.01855 0.16211 0.19990 0.28467 1.17436 0.81399 0.72489 0.57806 0.84011 0.87718 0.88857 -0.00482 0.00435 0.06135 1.17443 0.81385 0.73400 0.66078 0.88928 0.89968 0.76018 0.07945 0.16557 0.05183 1.17429 0.81403 0.71974 0.62271 0.91786 0.87259 0.84134 0.12233 0.00581 0.02274 1.17428 0.81413 0.72155 0.65279 0.88615 0.85812 0.91613 0.15242 0.06988 0.18904 1.17447 0.81387 0.76832 0.41300 0.83499 0.82294 0.86673 0.06030 0.02802 0.07087 1.17428 0.81420 0.72167 0.64653 0.88994 0.87105 0.89815 0.13288 0.13832 0.14793 1.17430 0.81412 0.71971 0.66827 0.90219 0.85279 0.89956 0.16467 0.08935 0.15036 1.17432 0.81415 0.72338 0.64352 0.90978 0.87603 0.85944 0.16340 0.08441 0.14213 1.17431 0.81422 0.72456 0.61449 0.88701 0.86600 0.89798 0.16330 0.06064 0.16550 1.17430 0.81422 0.72318 0.62295 0.89337 0.86881 0.89264 0.15215 0.07092 0.14877 1.17426 0.81434 0.72398 0.69197 0.89570 0.91709 0.88699 0.18877 0.23945 0.18013 1.17431 0.81427 0.72402 0.61059 0.88863 0.85612 0.90493 0.15885 0.04240 0.17988 1.17431 0.81427 0.72411 0.60973 0.89490 0.86166 0.89337 0.14566 0.09581 0.13384 1.17424 0.81433 0.72336 0.69548 0.92573 0.86198 0.91901 0.23247 0.13641 0.21651 1.17426 0.81435 0.72478 0.68523 0.91326 0.87030 0.91515 0.22794 0.14438 0.23057 1.17426 0.81436 0.72461 0.68636 0.89421 0.91279 0.89315 0.19225 0.21976 0.18769 0.51735 0.31428 0.51684 0.25622 0.50994 0.25873 0.51465 0.29293 0.51027 0.25224 0.51654 0.27204 0.51256 0.25625 0.51466 0.28594 0.51332 0.29191 0.51663 0.28067 0.51391 0.28453 0.51550 0.29091 0.51342 0.30728 0.51462 0.28087 0.51294 0.29342 0.51144 0.28162 0.51106 0.27094 0.51212 0.27282 0.51377 0.28376 0.51415 0.29364 0.51371 0.29105 0.51401 0.29254 0.46792 0.17249 0.51263 0.25897 0.51111 0.28202 0.51008 0.26571 0.51104 0.28074 0.51138 0.27237 0.51090 0.27936 0.51089 0.27848 0.51133 0.27225 0.51067 0.27580 0.48472 0.14800 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.469631 -0.427289 -0.163984 0.041952 -0.229069 -0.113448 -0.434492 0.146482 -0.434947 -0.435319 -0.390559 -0.368015 -0.361297 -0.712673 -0.354001 -0.347671 -0.699523 -0.700228 -0.699435 0.168374 0.226933 0.231332 0.192415 0.237489 0.211422 0.231186 0.199391 0.194776 0.202704 0.201558 0.193591 0.179299 0.204513 0.193639 0.206942 0.218004 0.215058 0.202472 0.192215 0.195236 0.193449 0.359599 0.228404 0.206867 0.224211 0.208218 0.216257 0.209738 0.210627 0.216413 0.213537 0.367281 0.00000 4.59803823e-01 -8.04591764e-03 7.12362797e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1687 -0.0205 1.8106 2.1552 -118.6850 -115.9549 -125.7521 -4.1258 -2.2383 1.2020 1.4456 4.1758 -5.6214 -4.1258 -2.2383 1.2020 24.4304 -39.9907 35.3237 32.2770 -9.9130 2.3339 14.3465 5.5507 -9.9766 14.0220 -3869.8456 -3661.3587 -1565.4336 -0.8092 -257.6656 -58.4591 624.0770 -263.1494 533.2250 -1206.9507 -911.8154 -886.2079 214.6056 -132.8791 -0.1427 0 -833.5222958 5.187E-9 3.152E-5 1.0748001,3.1045721,-4.1793722,-3.0674453,-1.6641412,0.8936556 C01 [X(C16H33N1O2)] 0.4598038 -0.0080459 0.7123628 @ -0.000094204 0.000105452 -0.000122601 -0.000021446 -0.000055764 -0.000009540 0.000001907 -0.000002758 -0.000023758 -0.000011322 0.000033804 0.000144099 0.000030362 0.000029320 0.000008666 -0.000061872 -0.000040186 0.000080723 -0.000009735 -0.000035244 -0.000019691 0.000032585 0.000029581 -0.000003312 -0.000074928 -0.000026156 -0.000039536 -0.000008917 0.000054733 -0.000015475 0.000002490 -0.000005894 -0.000024709 -0.000038333 0.000081167 -0.000042520 -0.000032293 -0.000014318 0.000012825 0.000042947 0.000000587 -0.000012510 0.000010237 -0.000017484 0.000020927 0.000020238 -0.000010008 -0.000018608 -0.000009171 0.000028282 -0.000000263 0.000016473 0.000040929 0.000006484 -0.000009749 -0.000007987 0.000006950 -0.000018405 -0.000003546 -0.000026217 -0.000004487 -0.000058497 0.000024497 0.000027523 0.000033713 -0.000012123 -0.000000418 0.000025887 -0.000006132 -0.000009823 -0.000001781 -0.000008837 0.000009736 -0.000004167 0.000014542 0.000024515 0.000010531 0.000007958 0.000022621 -0.000019003 0.000005464 0.000011442 0.000000248 0.000004025 0.000015723 -0.000017675 0.000023216 0.000020254 -0.000003531 -0.000019922 -0.000017463 -0.000004465 0.000005440 -0.000000906 0.000010145 0.000014600 0.000012133 -0.000005278 -0.000005594 0.000005306 0.000001473 0.000004809 -0.000003913 -0.000005266 -0.000006723 -0.000003075 0.000002955 -0.000000847 -0.000010160 0.000000492 0.000001674 0.000005328 0.000011107 0.000010432 0.000001021 0.000011598 0.000008585 0.000003894 0.000002833 -0.000001737 0.000010806 -0.000004020 0.000007325 0.000101849 -0.000140644 0.000000812 0.000019982 0.000001550 -0.000009330 -0.000003697 -0.000007382 -0.000009736 -0.000011848 -0.000018383 0.000018702 0.000002694 -0.000008662 0.000007993 0.000004226 0.000003231 0.000002546 -0.000001338 -0.000008888 -0.000001778 0.000006505 0.000000449 -0.000001669 -0.000000095 0.000005146 0.000007882 0.000003406 0.000001642 0.000006448 -0.000008605 0.000000131 -0.000014455 238.17669999999987 AuxInfo=1/0/N:19,18,17,14,16,15,11,9,13,12,10,7,6,4,8,5,3,1,2/CRV:15.3,17.2/rA:52OON2CCCCC3CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s4;;s4;s3s5s6;s4;s6;s6;s7;s10;s9;s12;s13;s11;s15;s16;s4;s5;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s1;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000038274 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C16H33NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,18,17,14,16,15,11,9,13,12,10,7,6,4,8,5,3,1,2/CRV:15.3,17.2/rA:52OON2CCCCC3CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s4;;s4;s3s5s6;s4;s6;s6;s7;s10;s9;s12;s13;s11;s15;s16;s4;s5;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s1;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4052.inp" -scrdir="/scratch/" chk=000038274-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 000038274 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000234 0.000077 0.092313 0.024043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.488813e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1602.5365737267 256 588 256 76 76 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 52 52 52 1.00e+00 60 F C16H33NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,18,17,14,16,15,11,9,13,12,10,7,6,4,8,5,3,1,2/CRV:15.3,17.2/rA:52OON2CCCCC3CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s4;;s4;s3s5s6;s4;s6;s6;s7;s10;s9;s12;s13;s11;s15;s16;s4;s5;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s1;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3139929 0.2636999 0.1781418 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= 16290 NPrTT= 79899 LenC2= 14695 LenP2D= 45348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.23D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 250 250 250 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -833.002107081515 -833.118148223169 -0.116041141654 -833.465432937745 -0.347284714576 -833.486447154964 -0.021014217219 -833.517704091913 -0.031256936949 -833.521899375424 -0.004195283512 -833.522326679989 -0.000427304565 -833.522367374106 -0.000040694116 -833.522371317929 -0.000003943824 -833.522168543639 0.000202774290 -833.522168938886 -0.000000395247 -833.522168901211 0.000000037675 -833.522168976240 -0.000000075029 -833.522168989143 -0.000000012903 -833.522168989367 -0.000000000224 -833.522168989401 -0.000000000033 -833.522168989372 0.000000000028 -833.522168989 17 8.290629785263e+02 -5.144581495695e+03 1.879459774453e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795794. IVT= 218770 IEndB= 218770 NGot= 939524096 MDV= 398215471 LenX= 398215471 LenY= 398149494 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= 32896 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549591956. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 2.23D+02 6.05D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 6.69D+01 2.86D+00. 156 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.01D-01 4.28D-02. 155 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.50D-05 4.68D-04. 58 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.01D-09 2.84D-06. 3 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 4.84D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 684 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.138 3.191 188.803 -5.482 -0.324 168.101 334.380 -11.571 270.932 -23.111 -9.321 302.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5594.400S Sat May 6 11:00:46 2017 -18.80534 -18.73718 -14.05295 -9.94996 -9.94780 -9.91281 -9.89852 -9.89655 -9.89618 -9.89040 -9.88946 -9.88396 -9.88280 -9.88078 -9.87978 -9.87791 -9.87746 -9.87729 -9.87628 -0.98450 -0.91467 -0.80462 -0.73771 -0.72983 -0.70466 -0.69844 -0.66400 -0.65471 -0.63409 -0.61069 -0.58427 -0.54979 -0.54665 -0.53902 -0.51638 -0.51436 -0.50869 -0.49151 -0.45531 -0.42467 -0.41764 -0.41469 -0.40613 -0.39993 -0.39276 -0.38919 -0.38553 -0.37576 -0.36854 -0.36422 -0.35919 -0.35142 -0.34679 -0.34207 -0.33632 -0.33006 -0.32484 -0.31689 -0.30954 -0.30677 -0.30276 -0.30134 -0.29562 -0.29259 -0.28440 -0.28321 -0.28179 -0.27900 -0.27669 -0.27166 -0.26844 -0.26003 -0.25074 -0.23543 -0.21962 -0.20115 -0.04668 0.00797 0.05583 0.06320 0.06998 0.07990 0.08754 0.09460 0.09822 0.10127 0.10614 0.11424 0.12110 0.12232 0.13012 0.13730 0.13794 0.14025 0.14483 0.14771 0.15338 0.15926 0.16142 0.16444 0.16874 0.17092 0.17565 0.17730 0.17981 0.18330 0.18502 0.18650 0.19119 0.19289 0.19472 0.19603 0.20234 0.20369 0.20887 0.21198 0.21831 0.22508 0.23060 0.23458 0.23759 0.24254 0.24600 0.25791 0.26027 0.26966 0.27397 0.27719 0.27786 0.28175 0.29196 0.30112 0.30494 0.31011 0.31405 0.31808 0.32111 0.33116 0.33745 0.34454 0.34897 0.35074 0.35735 0.36282 0.37532 0.38380 0.38398 0.39166 0.39400 0.41413 0.42245 0.42779 0.43171 0.44864 0.46131 0.46237 0.47445 0.48432 0.49092 0.49342 0.49996 0.50495 0.50957 0.52159 0.53486 0.54915 0.55864 0.56715 0.57268 0.58172 0.58860 0.59585 0.61439 0.62139 0.65459 0.67904 0.70003 0.71894 0.73505 0.74032 0.75939 0.78194 0.84575 0.85398 0.86407 0.87391 0.88717 0.90153 0.90475 0.91795 0.93459 0.94570 0.95955 0.97738 0.98675 0.99794 1.00146 1.01681 1.03361 1.03603 1.04371 1.04949 1.06384 1.07645 1.07931 1.08349 1.08918 1.09264 1.10195 1.11176 1.11925 1.12999 1.13812 1.14521 1.15287 1.16113 1.17887 1.19415 1.19860 1.20950 1.21721 1.23515 1.24362 1.27469 1.28183 1.29801 1.31597 1.33183 1.38354 1.40616 1.42776 1.44901 1.47041 1.52094 1.55666 1.64779 1.76691 22.44390 22.51143 22.54408 22.57097 22.58968 22.61659 22.62148 22.64400 22.65606 22.66582 22.67826 22.68099 22.69534 22.70672 22.71769 22.71959 31.49571 41.45605 41.56345 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.469702 -0.427262 -0.164002 0.042748 -0.229251 -0.113166 -0.434636 0.146309 -0.435305 -0.435481 -0.390378 -0.367937 -0.361036 -0.712544 -0.354038 -0.347574 -0.699593 -0.700158 -0.699501 0.168241 0.226886 0.231271 0.192390 0.237477 0.211440 0.231194 0.199398 0.194803 0.202665 0.201528 0.193573 0.179276 0.204445 0.193568 0.206916 0.217994 0.215034 0.202468 0.192212 0.195193 0.193400 0.359598 0.228432 0.206866 0.224224 0.208197 0.216245 0.209712 0.210625 0.216423 0.213541 0.367273 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 O O N C C C C C C C C C C C C C C C C -0.110105 -0.059989 -0.164002 0.210989 -0.002365 0.118105 -0.004769 0.146309 0.007329 -0.041280 0.013815 0.004912 0.036976 -0.072600 0.040642 0.041018 -0.040071 -0.066003 -0.058913 0.00000 -5.16643965e-01 3.23243458e-01 -5.89690107e-01 2.15138421e+02 3.19088844e+00 1.88803243e+02 -5.48229365e+00 -3.24093553e-01 1.68101132e+02 -18.6934 -13.0862 -5.9906 -0.0008 0.0002 0.0004 10.0204 20.9671 30.7217 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.8114 19.8743 30.5094 48.0406 50.1894 53.7304 61.9086 76.0690 88.5645 114.0075 118.3563 125.7132 138.9757 141.4131 169.4083 175.3382 198.4601 216.0783 218.4997 226.1304 235.4817 240.0777 259.0646 263.2849 285.8055 290.6997 297.2490 341.6576 358.3989 379.3518 404.6083 429.8722 443.1100 468.1984 475.4973 530.8909 610.4789 621.1267 658.7757 725.2974 727.8312 750.7453 768.7797 780.9130 782.0604 817.6389 834.2320 879.7716 891.9522 910.4973 912.8116 917.5979 930.4795 952.1992 960.8719 995.8078 1002.9561 1033.7489 1034.9891 1047.3052 1051.1988 1059.2630 1071.4270 1076.1442 1078.6855 1086.0615 1101.0746 1109.1667 1132.9558 1139.4456 1153.4122 1195.2404 1208.5525 1212.3711 1224.4524 1234.8685 1245.9293 1253.3409 1255.3986 1265.8005 1268.9298 1278.1855 1286.1666 1288.8334 1291.7779 1299.5060 1307.1404 1311.9999 1327.5506 1335.6720 1338.0631 1346.9861 1353.8357 1356.1342 1361.5741 1379.1053 1388.1483 1389.0011 1392.0464 1394.9733 1459.0593 1463.4689 1464.9815 1466.8886 1469.2221 1471.4814 1474.0210 1475.2176 1476.3974 1477.1334 1480.7513 1481.4382 1483.1504 1485.4459 1486.4064 1489.3878 1592.3852 2944.6792 2958.0782 2958.7442 2963.6188 2966.8213 2969.8388 2970.8811 2971.6218 2973.5561 2974.0379 2975.3550 2978.9299 2985.0462 2985.2102 2987.6280 2987.8865 2995.1536 3013.8680 3020.0380 3032.3148 3033.4667 3039.6735 3042.3533 3065.8435 3066.9332 3068.9977 3069.5942 3070.3211 3072.6358 3076.9162 3089.2891 3393.2945 3564.2786 3.5850 2.6104 1.8316 2.6542 3.3054 3.3956 4.1768 1.6103 2.4970 2.4083 2.4806 2.6910 2.7162 2.5747 1.6142 2.6682 2.8833 1.5073 1.2586 1.2970 1.7491 1.9329 2.8888 2.7768 3.5057 4.0586 3.6118 3.1529 2.7710 1.4353 1.5678 3.3159 1.6721 2.7595 2.2701 2.8777 4.0424 3.6002 3.2106 1.1075 1.0962 1.6176 1.2903 1.3680 1.4686 1.6901 2.0606 2.1009 1.9004 1.5054 1.5862 1.5534 2.7245 2.0700 2.0842 3.6876 2.0929 1.4490 2.7593 2.7963 2.2859 1.7650 2.2819 2.2536 1.9996 1.9602 2.1730 2.0396 2.0505 2.5180 2.3781 1.9593 1.4681 1.4648 1.3102 1.2909 1.2722 1.2426 1.2886 1.2624 1.2573 1.2457 1.0781 1.0868 1.2265 1.2309 1.3926 1.3193 1.3848 1.4166 1.4312 1.5276 1.5822 1.5646 1.2874 1.3496 1.2161 1.2109 1.2154 1.2085 1.0679 1.0670 1.0760 1.0683 1.0678 1.0446 1.0690 1.0636 1.0430 1.0423 1.0532 1.0647 1.0618 1.0662 1.0817 1.0895 6.6051 1.0586 1.0628 1.0757 1.0601 1.0591 1.0391 1.0370 1.0613 1.0395 1.0702 1.0654 1.0626 1.0621 1.0407 1.0830 1.0908 1.0968 1.1010 1.1017 1.1004 1.0993 1.1007 1.1019 1.0998 1.1007 1.0993 1.1005 1.0992 1.0993 1.0994 1.1000 1.0646 1.0674 0.0000 0.0006 0.0010 0.0036 0.0049 0.0058 0.0094 0.0055 0.0115 0.0184 0.0205 0.0251 0.0309 0.0303 0.0273 0.0483 0.0669 0.0415 0.0354 0.0391 0.0571 0.0656 0.1142 0.1134 0.1687 0.2021 0.1880 0.2168 0.2097 0.1217 0.1512 0.3610 0.1934 0.3564 0.3024 0.4779 0.8876 0.8183 0.8209 0.3433 0.3421 0.5372 0.4493 0.4915 0.5292 0.6657 0.8449 0.9581 0.8908 0.7353 0.7787 0.7706 1.3898 1.1058 1.1338 2.1545 1.2404 0.9123 1.7415 1.8071 1.4882 1.1668 1.5433 1.5377 1.3708 1.3622 1.5522 1.4784 1.5507 1.9262 1.8641 1.6491 1.2634 1.2685 1.1574 1.1598 1.1636 1.1501 1.1965 1.1918 1.1927 1.1991 1.0507 1.0636 1.2058 1.2247 1.4020 1.3380 1.4379 1.4890 1.5097 1.6330 1.7086 1.6953 1.4062 1.5123 1.3807 1.3764 1.3877 1.3855 1.3395 1.3465 1.3606 1.3543 1.3580 1.3326 1.3685 1.3637 1.3394 1.3399 1.3606 1.3768 1.3761 1.3861 1.4081 1.4240 9.8679 5.4084 5.4791 5.5483 5.4857 5.4925 5.3999 5.3925 5.5218 5.4153 5.5769 5.5570 5.5557 5.5758 5.4643 5.6954 5.7375 5.7970 5.8925 5.9205 5.9617 5.9600 5.9920 6.0093 6.0905 6.0998 6.1006 6.1094 6.1049 6.1151 6.1326 6.1853 7.2227 7.9899 0.1821 0.0328 0.0583 0.1071 0.5584 0.0358 0.4416 0.0593 0.0416 0.3689 0.1488 0.1983 0.0276 0.2008 0.7275 1.1627 0.6928 1.2394 0.3154 0.0839 0.0331 0.5270 3.4289 2.4171 0.9686 11.9473 0.6880 18.3695 0.0628 65.1711 9.6453 3.2195 74.8187 21.6863 37.1537 3.5155 3.5175 12.5217 4.1319 11.9490 9.7397 16.9685 0.5138 6.3643 12.1374 17.0784 16.1890 3.6663 22.3378 2.0813 43.3893 21.5855 47.1836 15.5960 3.1530 0.8594 44.8724 0.8470 1.0571 0.7610 1.9831 10.2067 10.3005 1.9348 4.9559 13.7726 1.5402 20.5224 8.2233 6.6696 0.1204 7.6084 1.0612 12.8324 11.2009 43.2724 24.8425 16.8611 2.7372 1.5830 6.0888 1.9446 1.2585 0.4855 4.6053 0.5369 5.4951 4.2937 2.5484 0.6509 2.7298 1.7289 0.8803 2.3979 11.5722 63.0046 13.6674 13.8540 11.7810 15.5939 0.9047 0.7118 1.8382 0.8866 2.9150 12.9803 3.7713 1.7421 12.6267 11.9579 4.0043 2.5040 11.1746 7.7727 24.0370 19.8704 4.0992 19.7132 5.0824 10.4069 14.3335 26.9953 35.1873 30.4509 41.8632 43.2342 16.3221 65.0565 94.6548 35.5430 22.6575 6.4234 29.9111 1.1035 1.9153 11.8107 1.9374 10.2601 94.4137 41.9078 78.2933 83.3268 55.6971 109.0359 35.1826 48.2329 43.2832 45.2089 68.1497 46.7718 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.09 0.03 -0.02 -0.04 -0.09 -0.02 -0.01 -0.05 -0.01 -0.02 0.05 0.00 0.03 0.00 0.03 0.01 -0.03 0.00 0.00 0.03 0.00 0.01 -0.03 0.00 -0.02 0.14 0.02 0.04 0.02 0.08 0.03 -0.06 -0.01 -0.04 -0.07 -0.02 0.02 0.05 -0.07 -0.05 0.16 -0.01 -0.02 -0.09 -0.02 0.05 0.10 0.13 -0.04 -0.10 -0.02 -0.07 -0.20 -0.06 0.03 0.14 -0.03 -0.08 0.04 0.01 0.02 -0.03 0.01 -0.01 -0.05 -0.02 -0.03 0.09 0.02 0.07 0.04 0.01 -0.02 0.20 0.06 0.01 0.14 0.03 0.06 0.03 0.04 0.06 0.02 0.12 0.09 -0.08 0.06 0.05 -0.04 0.00 -0.01 -0.13 -0.04 -0.12 -0.07 -0.03 0.00 0.05 -0.03 0.01 0.05 -0.14 -0.08 0.18 -0.03 -0.06 0.23 -0.07 -0.03 0.09 0.02 0.06 -0.08 -0.02 -0.06 -0.02 -0.01 0.07 0.10 -0.01 0.08 0.11 -0.01 0.04 0.00 0.16 -0.08 -0.13 0.16 -0.02 -0.13 0.09 -0.10 -0.07 -0.04 -0.16 -0.21 -0.01 -0.05 -0.20 0.00 -0.03 -0.28 -0.07 0.01 0.14 -0.06 0.05 0.17 -0.07 0.00 0.13 -0.04 -0.05 -0.10 -0.05 -0.03 0.01 -0.03 0.01 -0.02 -0.04 -0.01 -0.01 -0.01 0.00 0.01 -0.03 -0.02 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