Gaussian 09 GINC-KIMIK2077 CBGUSER 000201332 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.26369999999986 0 1 AuxInfo=1/0/N:11,21,9,20,7,5,4,6,8,18,15,10,19,16,14,13,17,12,3,2,1/CRV:10.3,11.3,14.3,16.3,17.3,18.3/rA:52SONCCCCCCCCC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8;s9;s2;s12;s1s13;s12;s13;s3s16;s15s17;s1;s19;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s16;s18;s19;s19;s20;s20;s21;s21;s21;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5074.inp" -scrdir="/scratch/" chk=000201332.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000201332 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 14 19 10 12 17 51 52 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 34 35 36 37 38 13 15 14 16 39 40 18 41 17 42 18 43 20 44 45 21 46 47 48 49 50 1.8239 1.8252 1.4661 1.393 1.4191 1.0105 1.01 1.535 1.5315 1.1071 1.1085 1.5342 1.107 1.1086 1.5333 1.1073 1.1167 1.535 1.1152 1.1067 1.5267 1.1112 1.106 1.5261 1.1083 1.1073 1.1026 1.1024 1.0953 1.0957 1.1046 1.4117 1.4001 1.4897 1.3978 1.1212 1.1054 1.3922 1.0889 1.4109 1.0887 1.412 1.0865 1.5246 1.1038 1.1148 1.5274 1.1111 1.11 1.1053 1.0957 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 10 17 17 51 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 2 2 2 8 8 34 9 9 9 36 36 37 2 2 13 12 12 14 1 1 1 13 13 39 12 12 18 13 13 17 3 3 16 15 15 17 1 1 1 20 20 44 19 19 19 21 21 46 20 20 20 48 48 49 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 12 51 52 52 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 36 37 38 37 38 38 13 15 15 14 16 16 13 39 40 39 40 40 18 41 41 17 42 42 16 18 18 17 43 43 20 44 45 44 45 45 21 46 47 46 47 47 48 49 50 49 50 50 102.6746 113.9223 115.811 115.8535 111.6523 112.7009 109.8953 108.7827 109.8016 109.7577 105.6558 113.0587 109.8909 108.5793 109.7767 109.7145 105.5398 112.0984 110.0316 110.2195 109.9359 108.551 105.8015 111.4508 109.8813 110.0485 109.8338 109.8333 105.6302 111.4393 109.8241 110.6733 108.6978 109.7754 106.2794 111.8442 109.8021 109.9011 109.4968 109.8645 105.7499 103.9712 109.8345 106.6653 113.2341 112.6389 110.1005 111.304 111.7016 111.4147 107.4727 107.4362 107.2819 119.3216 118.7175 121.7555 120.5788 118.4153 121.0014 105.2135 110.3357 110.9345 111.3402 111.847 107.2222 119.584 119.4525 120.9599 120.2273 119.6697 120.1025 119.6141 119.8006 120.456 119.5615 120.0073 120.4233 106.0401 110.4462 110.4009 111.4553 111.5288 107.0195 111.2916 110.4591 110.3536 109.2383 109.6097 105.7323 111.644 111.0994 111.7843 107.351 107.2923 107.432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 14 14 14 12 12 12 10 10 51 51 52 52 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 2 2 15 15 2 2 13 13 12 12 12 16 16 16 12 12 14 14 12 12 41 41 13 13 42 42 3 3 16 16 1 1 1 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 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 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 14 14 14 19 19 19 10 10 10 12 12 17 17 17 17 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 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 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 13 39 40 20 44 45 8 34 35 13 15 16 18 16 18 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 2 34 35 2 34 35 2 34 35 36 37 38 36 37 38 36 37 38 14 16 14 16 18 41 18 41 1 39 40 1 39 40 17 42 17 42 17 43 17 43 3 18 3 18 15 43 15 43 21 46 47 21 46 47 21 46 47 48 49 50 48 49 50 48 49 50 177.1358 -62.667 56.0091 -165.3303 -44.442 73.7181 158.7223 37.2631 -82.0339 -95.8062 89.3088 25.0221 -159.0932 158.6373 -25.478 -63.4082 59.6223 174.5951 59.4058 -177.5637 -62.5909 174.6329 -62.3365 52.6362 -170.2567 67.0777 -49.228 66.8769 -55.7887 -172.0944 -48.8502 -171.5157 72.1786 -165.9489 72.0633 -43.8463 70.9573 -51.0304 -166.9401 -44.591 -166.5787 77.5117 175.9283 55.4197 -61.6141 -61.352 178.1395 61.1057 53.9417 -66.5669 176.3993 177.1117 55.3419 -60.5815 -60.8731 177.3571 61.4337 54.8849 -66.8849 177.1917 -78.6019 40.5623 166.3135 42.5658 161.7301 -72.5188 158.4255 -82.4103 43.3409 -179.2386 -59.1025 60.8664 -57.2934 62.8427 -177.1884 58.4337 178.5698 -61.4613 4.5749 -174.6596 179.2989 0.0644 174.8847 -4.4336 0.1298 -179.1884 110.0569 -9.4744 -129.4153 -70.7286 169.7401 49.7992 -0.1689 179.5794 -179.4 0.3483 -0.2161 -179.1993 179.0916 0.1084 175.9406 0.0833 -3.8066 -179.6639 -175.7369 3.242 0.1126 179.0916 175.0962 53.5736 -62.9823 54.8622 -66.6605 176.7837 -64.6834 173.794 57.2381 58.7092 178.512 -61.4878 -179.0595 -59.2567 60.7435 -63.6429 56.1598 176.1601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 312 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= 18528 NPrTT= 90633 LenC2= 15945 LenP2D= 48039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.55D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00182 0.00191 0.00230 0.00286 0.00306 0.00311 0.00372 0.00382 0.00403 0.00421 0.00591 0.00765 0.00945 0.01427 0.01564 0.01826 0.01878 0.01970 0.02037 0.02059 0.02125 0.02145 0.02611 0.02928 0.03264 0.03449 0.03467 0.03497 0.03634 0.03657 0.04384 0.04663 0.04746 0.04765 0.04789 0.04810 0.04891 0.04969 0.05229 0.05491 0.05513 0.05552 0.05575 0.05606 0.05620 0.06624 0.06908 0.07104 0.08120 0.08301 0.08335 0.08394 0.08501 0.08656 0.08672 0.10627 0.11165 0.11555 0.11687 0.12096 0.12176 0.12288 0.12413 0.12492 0.12598 0.13355 0.13618 0.14170 0.15762 0.15788 0.15920 0.15969 0.15986 0.16001 0.16001 0.16028 0.16035 0.16087 0.16167 0.18847 0.20171 0.20574 0.21242 0.21799 0.22069 0.22092 0.22293 0.22584 0.22749 0.23056 0.23776 0.24010 0.24734 0.24872 0.25132 0.25312 0.26547 0.28837 0.29098 0.29202 0.29320 0.29520 0.29756 0.29922 0.30320 0.31002 0.31736 0.31938 0.32010 0.32304 0.32450 0.32487 0.32609 0.32639 0.32691 0.32743 0.32841 0.32856 0.32881 0.32923 0.32938 0.33032 0.33079 0.33141 0.33201 0.33302 0.33308 0.33679 0.33709 0.34169 0.34192 0.34301 0.34532 0.34817 0.34949 0.35142 0.35439 0.36874 0.40330 0.41880 0.43624 0.44090 0.44678 0.45866 0.45923 0.47844 0.48845 0.55459 0.79430 RFO step: Lambda=-3.01207818D-08. 1 2 0.00079968 0.00000025 0.00000011 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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 3.62961 3.58602 2.81876 2.68611 2.64355 1.91834 1.91825 2.92586 2.92169 2.09925 2.09751 2.92302 2.09827 2.09768 2.91990 2.09629 2.09299 2.92159 2.09710 2.09906 2.89237 2.09391 2.09773 2.91742 2.09657 2.09642 2.09720 2.09781 2.08946 2.09146 2.09170 2.69011 2.66922 2.84869 2.67299 2.08154 2.08440 2.66051 2.07031 2.68727 2.07438 2.69333 2.07294 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-0.00047 -0.00044 -0.00045 -0.00053 -0.00050 -0.00051 -0.00021 -0.00025 -0.00024 -0.00024 -0.00028 -0.00027 -0.00022 -0.00026 -0.00024 3.62957 3.58607 2.81877 2.68613 2.64351 1.91834 1.91824 2.92585 2.92172 2.09924 2.09751 2.92303 2.09827 2.09768 2.91982 2.09630 2.09300 2.92159 2.09709 2.09906 2.89235 2.09394 2.09770 2.91746 2.09656 2.09642 2.09726 2.09780 2.08947 2.09146 2.09170 2.69014 2.66922 2.84873 2.67300 2.08155 2.08440 2.66053 2.07032 2.68726 2.07438 2.69332 2.07295 2.90833 2.08931 2.09024 2.92147 2.09241 2.09246 2.09027 2.08849 2.09051 1.71448 1.99687 2.10929 2.10829 2.06508 1.99454 1.90692 1.89882 1.90808 1.89530 1.85502 1.99956 1.90499 1.90143 1.90444 1.89350 1.85440 1.96628 1.92084 1.91218 1.89939 1.89757 1.86465 1.97015 1.91856 1.90747 1.90141 1.90708 1.85564 1.98093 1.91395 1.91430 1.90107 1.88323 1.86671 1.97599 1.90292 1.90407 1.91147 1.91204 1.85331 1.87473 1.90040 1.89673 1.94532 1.94300 1.90251 1.94694 1.93737 1.93709 1.88110 1.87956 1.87895 2.10033 2.08779 2.09346 2.10413 2.07504 2.10386 1.92913 1.86752 1.85848 1.93021 1.94931 1.92622 2.10907 2.07136 2.10262 2.12267 2.07431 2.08619 2.10747 2.10676 2.06892 2.09711 2.09468 2.09138 1.91706 1.88461 1.88845 1.93523 1.93755 1.89953 1.95248 1.90746 1.90850 1.91571 1.91475 1.86274 1.94063 1.93452 1.94031 1.88151 1.88276 1.88164 -3.06856 -0.96579 1.09425 -3.11265 -1.00032 1.05299 3.08278 0.97388 -1.09636 -1.63220 1.57030 0.03159 -3.11956 3.13768 -0.01346 -1.10554 1.03558 3.05346 1.03825 -3.10382 -1.08593 3.05650 -1.08557 0.93232 -3.02861 1.13143 -0.91391 1.11142 -1.01173 -3.05707 -0.90553 -3.02868 1.20917 -3.04868 1.10774 -0.92261 1.09310 -1.03367 -3.06402 -0.92017 -3.04693 1.20590 -3.08704 1.06572 -0.97933 -0.95177 -3.08219 1.15594 1.07314 -1.05728 -3.10233 -3.12748 1.02334 -0.99356 -0.99108 -3.12345 1.14284 1.02942 -1.10295 -3.11984 -1.10445 0.97588 3.10422 1.03311 3.11344 -1.04141 3.05362 -1.14924 0.97910 -3.13250 -1.03429 1.05462 -1.00491 1.09329 -3.10098 1.02121 3.11942 -1.07485 0.03497 -3.08772 3.11546 -0.00722 3.09168 -0.03231 0.01075 -3.11325 1.70880 -0.35609 -2.50864 -1.45202 2.76627 0.61373 -0.00459 -3.14109 -3.12728 0.01941 -0.00239 -3.13740 3.12129 -0.01372 -3.13820 0.01275 -0.00173 -3.13397 -3.14143 -0.00641 -0.00919 3.12584 3.13431 1.00906 -1.02412 1.05272 -1.07253 -3.10571 -1.06106 3.09687 1.06369 1.05072 -3.13987 -1.04733 -3.11196 -1.01937 1.07317 -1.07043 1.02216 3.11470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.003989 0.000800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.724571e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 14 19 10 12 17 51 52 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 34 35 36 37 38 13 15 14 16 39 40 18 41 17 42 18 43 20 44 45 21 46 47 48 49 50 1.9207 1.8976 1.4916 1.4214 1.3989 1.0151 1.0151 1.5483 1.5461 1.1109 1.11 1.5468 1.1104 1.11 1.5451 1.1093 1.1076 1.546 1.1097 1.1108 1.5306 1.1081 1.1101 1.5438 1.1095 1.1094 1.1098 1.1101 1.1057 1.1068 1.1069 1.4235 1.4125 1.5075 1.4145 1.1015 1.103 1.4079 1.0956 1.422 1.0977 1.4253 1.097 1.539 1.1056 1.1061 1.546 1.1073 1.1073 1.1061 1.1052 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 10 17 17 51 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 2 2 2 8 8 34 9 9 9 36 36 37 2 2 13 12 12 14 1 1 1 13 13 39 12 12 18 13 13 17 3 3 16 15 15 17 1 1 1 20 20 44 19 19 19 21 21 46 20 20 20 48 48 49 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 12 51 52 52 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 36 37 38 37 38 38 13 15 15 14 16 16 13 39 40 39 40 40 18 41 41 17 42 42 16 18 18 17 43 43 20 44 45 44 45 45 21 46 47 46 47 47 48 49 50 49 50 50 98.239 114.4151 120.8533 120.7969 118.3204 114.2795 109.259 108.7946 109.323 108.5956 106.2828 114.5656 109.1504 108.9434 109.1151 108.4917 106.248 112.6602 110.0547 109.5622 108.8272 108.7211 106.8364 112.8809 109.9238 109.2926 108.9424 109.268 106.3192 113.5016 109.6593 109.679 108.928 107.8983 106.9542 113.2151 109.0286 109.0953 109.5206 109.5523 106.1858 107.4255 108.8829 108.6716 111.4566 111.3183 109.009 111.5504 111.0024 110.9886 107.7792 107.6924 107.6549 120.341 119.6195 119.9479 120.5617 118.8888 120.5406 110.5299 107.001 106.4816 110.5958 111.6868 110.3638 120.842 118.6783 120.472 121.6219 118.8497 119.5278 120.7482 120.7098 118.5399 120.1542 120.0159 119.8288 109.8373 107.9841 108.202 110.8801 111.0125 108.833 111.8676 109.2907 109.3498 109.7637 109.7065 106.7255 111.1911 110.8396 111.1717 107.8041 107.8726 107.8093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 14 14 14 12 12 12 10 10 51 51 52 52 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 2 2 15 15 2 2 13 13 12 12 12 16 16 16 12 12 14 14 12 12 41 41 13 13 42 42 3 3 16 16 1 1 1 44 44 44 45 45 45 19 19 19 46 46 46 47 47 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 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 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 14 14 14 19 19 19 10 10 10 12 12 17 17 17 17 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 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61.509 -60.5617 -177.7316 -179.1922 58.6315 -56.9269 -56.7879 -178.9642 65.4774 58.9768 -63.1995 -178.7579 -63.2645 55.9331 177.8751 59.2116 178.4092 -59.6488 174.9781 -65.8243 56.1177 -179.48 -59.2629 60.4222 -57.5787 62.6384 -177.6764 58.5098 178.7269 -61.5879 2.0006 -176.92 178.5065 -0.414 177.1457 -1.849 0.6144 -178.3802 97.9155 -20.3958 -143.7285 -83.1819 158.5069 35.1741 -0.2625 -179.9705 -179.1833 1.1088 -0.1342 -179.7613 178.8424 -0.7847 -179.8015 0.731 -0.0955 -179.563 -179.9963 -0.3685 -0.5286 179.0992 179.6129 57.8431 -58.649 60.3435 -61.4262 -177.9183 -60.7636 177.4667 60.9746 60.2142 -179.8867 -59.994 -178.2884 -58.3893 61.5035 -61.3186 58.5805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.26369999999986 AuxInfo=1/0/N:11,21,9,20,7,5,4,6,8,18,15,10,19,16,14,13,17,12,3,2,1/CRV:10.3,11.3,14.3,16.3,17.3,18.3/rA:52SONCCCCCCCCC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8;s9;s2;s12;s1s13;s12;s13;s3s16;s15s17;s1;s19;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s16;s18;s19;s19;s20;s20;s21;s21;s21;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3952253 0.1454214 0.1116812 -9.93116 -9.91051 -9.91020 -9.90478 -9.89554 -9.89235 -9.89186 -9.88973 -9.88514 -9.88395 -9.88163 -9.88104 -9.88028 -9.87919 -9.87914 -9.87361 -7.66424 -5.68780 -5.68232 -5.67278 -0.94706 -0.83586 -0.76935 -0.74381 -0.73175 -0.71183 -0.70762 -0.67779 -0.66808 -0.64815 -0.62212 -0.61397 -0.57839 -0.56239 -0.54092 -0.52810 -0.52597 -0.51710 -0.51413 -0.50186 -0.46878 -0.46201 -0.44451 -0.42761 -0.41713 -0.41102 -0.40324 -0.39901 -0.39590 -0.38654 -0.38184 -0.37892 -0.37199 -0.36908 -0.36296 -0.36024 -0.35401 -0.34455 -0.33762 -0.32949 -0.32677 -0.31655 -0.31261 -0.30931 -0.30716 -0.29911 -0.29143 -0.28882 -0.28715 -0.28170 -0.27258 -0.26917 -0.26248 -0.25838 -0.25731 -0.24423 -0.21561 -0.20406 -0.17601 -0.16279 -0.03249 -0.00930 0.02676 0.06214 0.06312 0.06930 0.07900 0.08212 0.08868 0.09669 0.10201 0.10856 0.11121 0.11427 0.11667 0.12110 0.12379 0.13205 0.13372 0.14258 0.14296 0.14811 0.15448 0.15605 0.15986 0.16530 0.16877 0.17075 0.17358 0.17653 0.18104 0.18381 0.18755 0.19159 0.19573 0.19712 0.20286 0.20651 0.21421 0.21722 0.22159 0.22708 0.23524 0.24034 0.24317 0.24637 0.24790 0.25643 0.25956 0.26556 0.26680 0.26980 0.27456 0.28140 0.29181 0.29597 0.29888 0.30195 0.31160 0.31368 0.32070 0.32700 0.33141 0.33246 0.33816 0.34276 0.34699 0.35634 0.35710 0.37121 0.37494 0.37856 0.38449 0.39147 0.39737 0.40659 0.41163 0.41732 0.42177 0.42445 0.42785 0.43690 0.44128 0.44323 0.45253 0.46060 0.47231 0.47639 0.47961 0.48716 0.49309 0.50107 0.50262 0.51475 0.51849 0.52757 0.53910 0.55473 0.55756 0.56661 0.57257 0.59023 0.59823 0.62207 0.63745 0.65475 0.65659 0.66138 0.67170 0.69019 0.70786 0.72408 0.74817 0.76509 0.78450 0.81173 0.81670 0.84411 0.87788 0.89081 0.90781 0.92662 0.92986 0.93500 0.94636 0.96111 0.96253 0.97636 0.97845 0.98469 0.99318 1.00151 1.02040 1.02899 1.03067 1.04572 1.04729 1.04891 1.07981 1.08305 1.09188 1.10439 1.10725 1.11973 1.12463 1.13427 1.14364 1.15445 1.17124 1.18266 1.19121 1.20307 1.21997 1.23951 1.25871 1.28465 1.29549 1.30386 1.31621 1.33288 1.36581 1.37217 1.41720 1.43757 1.44308 1.47744 1.49644 1.51618 1.60749 1.81432 5.18407 5.21870 5.35270 7.42655 22.32834 22.49424 22.53042 22.54630 22.56152 22.59193 22.60344 22.63498 22.64186 22.66304 22.67176 22.67654 22.69162 22.69671 22.70030 22.71395 22.72992 22.81324 31.50632 41.60043 191.67137 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 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0.00853 0.08902 0.00283 -0.00184 -0.00061 0.00169 0.00216 0.00023 0.00087 -0.00027 -0.00040 0.00033 -0.00116 0.00055 0.00071 0.00340 0.00066 0.00157 -0.00017 0.00494 0.00101 0.00066 -0.00701 0.00131 -0.01615 0.00288 0.00039 0.00002 0.00011 0.00078 -0.00063 0.00007 0.00011 0.00044 0.00007 0.00069 0.00009 0.00062 -0.00039 0.00044 0.00001 0.00005 0.00000 0.00001 0.00007 0.00000 0.00002 0.00001 0.00031 -0.00019 -0.00001 0.00012 -0.00201 0.00938 -0.01144 0.00383 -0.00282 -0.00087 0.00423 0.00688 0.00655 -0.01698 0.01107 -0.00456 0.00640 -0.01885 0.00590 -0.02317 0.01578 0.03246 0.03574 0.00517 -0.05553 -0.07998 -0.05727 -0.01143 -0.08926 0.04986 -0.01251 -0.03927 -0.04431 -0.01105 0.02832 -0.02946 -0.00346 0.02709 0.00489 -0.00303 0.00733 -0.00955 -0.06265 -0.00307 0.01964 -0.03801 -0.02273 0.00494 -0.02222 0.01009 0.01020 -0.01627 -0.01452 0.00728 0.00639 -0.00271 -0.01471 -0.00642 0.00288 0.02249 0.01612 0.00639 -0.00713 -0.02452 -0.09417 0.09896 0.00217 -0.27804 -0.80651 -0.21012 0.37787 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0.05268 0.25795 -0.28599 -0.39478 -0.06852 0.03827 0.43022 -0.80505 -0.66334 -0.18987 -0.24939 0.40576 0.03903 -0.43740 -0.46633 -0.22380 0.09177 -0.02527 -0.10932 0.00308 0.05020 0.08658 -0.09571 0.08963 0.08240 -0.13481 -0.19058 -0.01663 -0.05170 -0.00758 0.03597 -0.02846 0.12687 0.13105 0.08979 0.01184 -0.02414 -0.09626 0.07830 0.34807 0.08428 0.43384 -0.25530 0.04291 -0.01369 -0.10781 -0.00943 -0.01431 0.01966 -0.02345 -0.02201 -0.00681 -0.01873 0.03081 -0.02299 0.00790 -0.00901 0.00368 -0.00433 -0.01685 -0.00165 -0.01041 0.00110 -0.02541 -0.00435 -0.00053 0.01246 -0.00724 -0.03041 -0.00920 -0.00465 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 0.3677 1.3784 -1.2404 1.8904 -122.8201 -131.0478 -141.1139 -5.9312 9.1267 4.5415 8.8405 0.6128 -9.4533 -5.9312 9.1267 4.5415 -193.9942 -17.2798 8.2933 -49.5853 19.9950 -54.8619 -7.9320 -13.4390 -8.1145 0.7145 -8526.4868 -3279.8648 -512.3722 -425.4197 307.0774 -264.7641 84.5108 -56.7634 71.1718 -1953.2007 -1732.4197 -636.6594 -19.2297 8.7294 -52.3979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.26369999999986 AuxInfo=1/0/N:11,21,9,20,7,5,4,6,8,18,15,10,19,16,14,13,17,12,3,2,1/CRV:10.3,11.3,14.3,16.3,17.3,18.3/rA:52SONCCCCCCCCC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8;s9;s2;s12;s1s13;s12;s13;s3s16;s15s17;s1;s19;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s16;s18;s19;s19;s20;s20;s21;s21;s21;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3586302 0.1288218 0.1023759 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= 268 268 268 268 268 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 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= 18528 NPrTT= 90633 LenC2= 15606 LenP2D= 46447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.37D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 267 267 267 267 267 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1230.80005744976 -1230.95929900740 -0.159241557641 -1231.28668737075 -0.327388363349 -1231.28605922716 0.000628143581 -1231.29479447800 -0.008735250834 -1231.29604937130 -0.001254893296 -1231.29608772178 -0.000038350483 -1231.29609577406 -0.000008052283 -1231.29631586491 -0.000220090846 -1231.29632213241 -0.000006267506 -1231.29632193623 0.000000196184 -1231.29632220778 -0.000000271554 -1231.29632221503 -0.000000007249 -1231.29632221558 -0.000000000549 -1231.29632221560 -0.000000000022 -1231.29632221557 0.000000000029 -1231.29632222 16 1.226703114715e+03 -6.641203758026e+03 2.304261264089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44683792e-01 5.42299946e-01 -4.87996983e-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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008805603 0.007858833 -0.022607624 0.006025714 -0.003092876 0.009090949 0.007336594 -0.004506440 -0.006107662 -0.000415453 -0.002490860 0.005871598 0.002141589 -0.005304825 0.000549126 -0.000304833 -0.000485699 0.002021542 -0.000729036 0.000442778 0.003003534 0.000644613 -0.002401593 -0.007226802 0.000389908 0.000878005 -0.000248593 0.001793162 -0.012460524 0.003116633 0.002398276 0.005737178 -0.000573770 -0.003968534 0.000465438 0.005164414 -0.006271384 -0.009181922 0.004863894 0.007257301 -0.017139658 0.020746514 -0.000112570 -0.002232535 -0.002091405 -0.005419359 0.000771944 -0.000667418 -0.012313171 0.012096640 0.004824882 -0.003884919 0.002020794 -0.001089402 0.013693776 -0.002627163 0.004331195 0.003621549 0.007601340 -0.004796107 0.006498471 0.000922350 -0.002204814 0.001425288 0.000040653 -0.001794062 -0.002279439 -0.000369067 0.000342165 -0.001793679 0.000834914 0.001026486 0.002264832 0.000957562 -0.000827874 -0.000643149 -0.000012341 -0.001286341 0.007130854 -0.008400501 -0.003127671 0.007645250 -0.005069566 0.001085374 0.001851230 -0.001804291 -0.001052018 -0.001522769 0.002183810 -0.002161369 0.002402801 0.000120855 -0.002075614 -0.000403222 -0.001450223 -0.000455727 -0.001221460 0.000355112 0.001101323 0.002382293 0.001937004 -0.002901155 0.000356362 -0.002428705 -0.006845087 0.005568889 0.004383184 0.002361140 0.001930743 -0.004000178 -0.005601595 0.005154245 -0.005015358 0.000542450 -0.012201247 0.012514158 -0.001040752 -0.000357095 0.003538620 -0.001493869 -0.000284768 -0.004109670 -0.000092234 0.000929989 0.005037014 0.001461105 -0.006838297 -0.000573417 -0.001105141 -0.001870295 0.002446832 0.001253278 -0.006416113 0.008330169 -0.000581352 0.000067865 -0.003002290 0.001586335 -0.000522163 -0.001268107 0.001553834 -0.005952526 0.004989762 -0.000506249 0.002262238 0.004921920 -0.004017659 -0.001234003 0.002305381 0.006605650 0.003771253 0.010485474 0.004147036 -0.011179998 -0.004749916 -0.002071086 0.022607624 0.005344777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1231.32929352873 -1231.32930596127 -0.000012432542 -1231.32930596426 -0.000000002995 -1231.32930598836 -0.000000024094 -1231.32930599488 -0.000000006526 -1231.32930599584 -0.000000000952 -1231.32930599585 -0.000000000011 -1231.32930599584 0.000000000004 -1231.32930600 8 1.225699935020e+03 -6.506903328240e+03 2.237894100102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.061642 -18.754815 -14.001823 -9.944154 -9.935343 -9.928981 -9.916284 -9.915651 -9.908849 -9.897310 -9.895593 -9.895210 -9.892984 -9.885181 -9.884981 -9.884478 -9.881667 -9.881287 -9.880735 -9.877913 -9.877130 -7.662237 -5.685684 -5.681279 -5.670955 -0.928231 -0.833940 -0.758849 -0.727995 -0.723426 -0.702628 -0.699780 -0.671020 -0.660360 -0.644488 -0.618785 -0.608586 -0.573572 -0.561238 -0.540256 -0.526884 -0.520378 -0.514972 -0.510584 -0.495248 -0.472499 -0.458364 -0.445303 -0.417507 -0.416075 -0.407992 -0.399004 -0.388322 -0.387276 -0.379219 -0.373934 -0.368504 -0.366667 -0.361519 -0.360025 -0.357359 -0.347968 -0.344402 -0.333722 -0.329171 -0.327787 -0.317454 -0.310161 -0.306447 -0.302258 -0.292743 -0.290429 -0.287640 -0.285193 -0.281810 -0.274555 -0.266858 -0.261905 -0.259330 -0.258338 -0.242867 -0.211595 -0.202935 -0.175785 -0.160862 -0.037564 -0.010279 0.010072 0.045447 0.056310 0.062848 0.076114 0.079328 0.088851 0.097384 0.099451 0.105681 0.109362 0.113179 0.118483 0.125540 0.131578 0.133458 0.136899 0.142777 0.150424 0.151617 0.152707 0.157972 0.162138 0.165436 0.166433 0.172555 0.175345 0.177461 0.178365 0.181496 0.186356 0.189924 0.191363 0.196980 0.200564 0.203313 0.204248 0.210536 0.212612 0.221019 0.222564 0.233056 0.233462 0.238368 0.242167 0.248571 0.251926 0.262217 0.267316 0.268655 0.270829 0.274068 0.280196 0.290792 0.291299 0.295265 0.303936 0.307177 0.313614 0.317427 0.324058 0.326331 0.329588 0.332379 0.337770 0.344497 0.349385 0.353954 0.359441 0.363910 0.368300 0.376554 0.385568 0.390435 0.394390 0.398446 0.409113 0.412538 0.414877 0.418745 0.419491 0.423716 0.428664 0.434399 0.441678 0.453824 0.454665 0.463843 0.468323 0.473174 0.488151 0.495364 0.497160 0.513517 0.517557 0.522898 0.532712 0.544396 0.565228 0.568345 0.588581 0.613214 0.637900 0.641869 0.655750 0.668352 0.679000 0.682234 0.706074 0.716973 0.740863 0.769332 0.779413 0.794566 0.826288 0.846393 0.860064 0.877905 0.897188 0.910483 0.914790 0.924304 0.938578 0.951958 0.955285 0.966079 0.970614 0.980219 0.985293 0.997922 1.008199 1.016583 1.024572 1.035277 1.042298 1.053807 1.062202 1.076586 1.080341 1.095353 1.096558 1.104418 1.110704 1.119238 1.134391 1.136039 1.153152 1.158611 1.164632 1.177182 1.183568 1.189484 1.201490 1.206829 1.236990 1.274807 1.282514 1.302195 1.307306 1.321073 1.360101 1.377870 1.401267 1.426813 1.451176 1.461167 1.491287 1.806550 5.177994 5.200767 5.309816 7.417809 22.323804 22.486758 22.516853 22.536883 22.551999 22.593151 22.597305 22.615412 22.627481 22.645173 22.656826 22.660419 22.679539 22.682259 22.692530 22.700811 22.713864 22.797519 31.500144 41.595168 191.654117 121.096319 29.117192 22.047222 15.957650 15.955739 15.958755 15.956350 15.957795 15.954801 15.958801 15.954390 15.955313 15.954172 15.957576 15.958860 15.957208 15.958456 15.958251 15.958155 15.957595 15.958018 18.393263 17.453337 17.460258 17.473800 2.488182 1.844634 1.598342 1.513173 1.340511 1.392511 1.492494 1.456429 1.688348 1.694535 1.491081 1.520597 1.479913 1.705084 1.541016 1.489431 1.387513 1.448743 1.425991 1.195327 1.330258 1.264900 1.593048 0.978189 0.871668 1.155310 0.978546 1.206132 1.045205 1.269683 1.194319 1.162066 1.145543 1.144223 1.176779 1.183646 1.219149 1.189655 1.238349 1.207804 1.130823 1.207705 1.371292 1.259175 1.252782 1.336108 1.216179 1.340059 1.254914 1.250500 1.168576 1.082332 1.640183 1.297847 1.462314 1.629632 1.261009 2.212953 1.840146 1.617833 1.552521 1.680222 1.691769 1.902801 1.440239 1.205963 1.507324 1.402283 0.914780 1.154001 1.036174 1.341697 1.188845 1.058855 1.508479 1.163444 1.306215 1.159785 0.985205 0.934820 1.126054 1.265673 1.094742 1.197378 1.338086 1.173293 1.105853 1.117085 1.297629 1.086165 1.298554 1.421521 1.236217 1.048031 1.091170 1.280850 1.310212 1.408546 1.228678 1.203466 1.308396 1.620539 1.616549 1.506819 1.215787 1.420603 1.431517 1.287166 1.153894 1.279007 1.392991 1.308335 1.354352 1.375717 1.343664 1.335276 1.314817 1.287772 1.519065 1.482253 1.372868 1.414515 1.536991 1.295361 1.539330 1.460053 1.618309 1.624004 1.702266 1.482061 1.771389 1.515030 1.671393 1.787517 1.742724 1.763783 1.987630 2.055403 1.783377 2.141733 1.850656 1.834489 1.919457 1.812923 2.128790 2.224578 2.094087 2.055047 2.498868 2.467578 2.128325 1.816209 1.875251 2.325948 1.769783 2.225455 2.443395 2.155016 2.011415 2.114239 2.036571 2.295183 2.401693 2.182423 2.739687 2.622140 2.411783 1.781807 2.653283 2.145096 2.110550 2.477765 2.047991 2.385881 2.324685 2.648864 2.438174 2.651617 2.979031 2.940612 3.007441 3.009085 3.046924 2.902164 3.082617 3.004550 3.007096 3.048248 2.932606 2.986996 2.872607 2.868093 2.934009 2.832886 2.954059 2.863092 2.821929 2.842464 2.851679 2.693318 2.702632 2.667520 2.680867 2.771077 2.784760 2.706618 2.611078 2.841820 2.684603 2.613107 2.716485 2.724967 2.647198 2.588563 2.599457 2.745237 2.681849 2.764594 2.709637 2.706486 2.805971 2.745598 2.811913 2.759758 2.997645 3.016125 2.834896 3.208951 2.819472 5.393082 13.885067 13.838811 13.867239 29.712766 57.408356 57.416029 57.411919 57.411018 57.413511 57.410220 57.407453 57.397404 57.400899 57.397932 57.376956 57.391073 57.393312 57.382469 57.378767 57.372847 57.393019 57.382693 80.071081 105.841259 495.169146 1.225699935020D+03 PT33169.199S Sat Nov 4 04:33:08 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|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 0.74103 1.22737 0.97738 1.00870 1.06922 0.86401 1.79341 1.80479 1.79841 0.21179 0.21007 0.21128 0.63487 0.77939 0.69606 0.43325 0.74479 0.58769 1.13228 0.85943 0.93683 0.91502 1.16348 1.20019 1.08867 0.31939 0.34957 0.32150 1.15919 0.83117 0.82689 0.78789 0.97740 0.95809 1.18336 0.20901 0.18333 0.53166 1.17428 0.81419 0.72225 0.62877 0.87841 0.88417 0.90033 0.09747 0.14569 0.16680 1.17429 0.81419 0.72343 0.62041 0.90235 0.87614 0.88251 0.14809 0.10373 0.15297 1.17427 0.81419 0.72558 0.60674 0.87375 0.88195 0.91073 0.05541 0.11132 0.17479 1.17429 0.81416 0.72553 0.60884 0.88584 0.88971 0.88512 0.11257 0.09839 0.14410 1.17427 0.81415 0.72523 0.62298 0.86864 0.88623 0.91558 0.05981 0.14542 0.19365 1.17428 0.81426 0.72410 0.60377 0.88528 0.88908 0.88750 0.13039 0.11739 0.14055 1.17444 0.81404 0.74675 0.63606 0.87515 0.95126 0.75704 0.11100 0.17579 0.07886 1.17422 0.81425 0.72446 0.68729 0.91613 0.90177 0.90138 0.21122 0.17925 0.19502 1.17434 0.81388 0.76290 0.34198 0.86191 0.84952 0.85773 0.02189 -0.00114 0.17859 1.17433 0.81387 0.75179 0.37779 0.90021 0.91635 0.79494 -0.17271 -0.14697 0.20040 1.17420 0.81404 0.70409 0.90729 0.89900 0.92249 0.87281 0.12825 0.27645 0.17408 1.17435 0.81401 0.75262 0.52234 0.91465 0.93867 0.78270 0.04108 0.16510 0.24406 1.17427 0.81402 0.74303 0.54889 0.90402 0.93003 0.82042 0.07482 0.24039 0.25481 1.17442 0.81406 0.76791 0.31939 0.87951 0.88658 0.80050 -0.10939 -0.11991 0.16362 1.17429 0.81412 0.74511 0.53341 0.93200 0.89888 0.81797 0.17994 0.04259 0.25614 1.17428 0.81412 0.71361 0.79600 0.83822 0.91287 0.91695 0.12177 0.18847 0.18857 1.17427 0.81429 0.72264 0.60164 0.88662 0.88067 0.89742 0.10280 0.11427 0.14293 1.17421 0.81426 0.72464 0.68657 0.88387 0.91752 0.91801 0.14062 0.20495 0.22017 0.51494 0.29188 0.51509 0.28526 0.51494 0.28606 0.51505 0.29244 0.51622 0.26607 0.51670 0.29938 0.51943 0.28985 0.51477 0.29481 0.50851 0.27467 0.51366 0.29381 0.51432 0.28942 0.51473 0.28724 0.51549 0.26504 0.52027 0.27531 0.51581 0.26431 0.51515 0.27124 0.52002 0.27118 0.50456 0.21062 0.50956 0.21713 0.51597 0.23890 0.51757 0.23442 0.51936 0.25288 0.51070 0.24744 0.51365 0.23071 0.51017 0.27231 0.51158 0.27377 0.51853 0.27114 0.51487 0.26109 0.51459 0.27292 0.50580 0.20924 0.50636 0.21063 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 S O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.206502 -0.286362 -0.647988 -0.412359 -0.398102 -0.328732 -0.338548 -0.405975 -0.366599 -0.320387 -0.704992 0.138408 0.390007 -0.872709 -0.349585 -0.504704 0.423301 -0.394454 -0.664861 -0.337541 -0.684819 0.193177 0.199650 0.199003 0.192509 0.217714 0.183920 0.190715 0.190420 0.216823 0.192529 0.196260 0.198029 0.219473 0.204423 0.219882 0.213603 0.208801 0.284820 0.273309 0.245133 0.248013 0.227759 0.241864 0.255645 0.217527 0.214653 0.210336 0.224042 0.212488 0.284961 0.283016 0.00000 -9.92898 -9.91628 -9.91565 -9.90885 -9.89731 -9.89559 -9.89521 -9.89298 -9.88518 -9.88498 -9.88448 -9.88167 -9.88129 -9.88074 -9.87791 -9.87713 -7.66224 -5.68568 -5.68128 -5.67095 -0.92823 -0.83394 -0.75885 -0.72799 -0.72343 -0.70263 -0.69978 -0.67102 -0.66036 -0.64449 -0.61879 -0.60859 -0.57357 -0.56124 -0.54026 -0.52688 -0.52038 -0.51497 -0.51058 -0.49525 -0.47250 -0.45836 -0.44530 -0.41751 -0.41608 -0.40799 -0.39900 -0.38832 -0.38728 -0.37922 -0.37393 -0.36850 -0.36667 -0.36152 -0.36002 -0.35736 -0.34797 -0.34440 -0.33372 -0.32917 -0.32779 -0.31745 -0.31016 -0.30645 -0.30226 -0.29274 -0.29043 -0.28764 -0.28519 -0.28181 -0.27456 -0.26686 -0.26190 -0.25933 -0.25834 -0.24287 -0.21160 -0.20293 -0.17579 -0.16086 -0.03756 -0.01028 0.01007 0.04545 0.05631 0.06285 0.07611 0.07933 0.08885 0.09738 0.09945 0.10568 0.10936 0.11318 0.11848 0.12554 0.13158 0.13346 0.13690 0.14278 0.15042 0.15162 0.15271 0.15797 0.16214 0.16544 0.16643 0.17255 0.17534 0.17746 0.17837 0.18150 0.18636 0.18992 0.19136 0.19698 0.20056 0.20331 0.20425 0.21054 0.21261 0.22102 0.22256 0.23306 0.23346 0.23837 0.24217 0.24857 0.25193 0.26222 0.26732 0.26865 0.27083 0.27407 0.28020 0.29079 0.29130 0.29527 0.30394 0.30718 0.31361 0.31743 0.32406 0.32633 0.32959 0.33238 0.33777 0.34450 0.34938 0.35395 0.35944 0.36391 0.36830 0.37655 0.38557 0.39044 0.39439 0.39845 0.40911 0.41254 0.41488 0.41875 0.41949 0.42372 0.42866 0.43440 0.44168 0.45382 0.45466 0.46384 0.46832 0.47317 0.48815 0.49536 0.49716 0.51352 0.51756 0.52290 0.53271 0.54440 0.56523 0.56835 0.58858 0.61321 0.63790 0.64187 0.65575 0.66835 0.67900 0.68223 0.70607 0.71697 0.74086 0.76933 0.77941 0.79457 0.82629 0.84639 0.86006 0.87790 0.89719 0.91048 0.91479 0.92430 0.93858 0.95196 0.95529 0.96608 0.97061 0.98022 0.98529 0.99792 1.00820 1.01658 1.02457 1.03528 1.04230 1.05381 1.06220 1.07659 1.08034 1.09535 1.09656 1.10442 1.11070 1.11924 1.13439 1.13604 1.15315 1.15861 1.16463 1.17718 1.18357 1.18948 1.20149 1.20683 1.23699 1.27481 1.28251 1.30219 1.30731 1.32107 1.36010 1.37787 1.40127 1.42681 1.45118 1.46117 1.49129 1.80655 5.17799 5.20077 5.30982 7.41781 22.32380 22.48676 22.51685 22.53688 22.55200 22.59315 22.59731 22.61541 22.62748 22.64517 22.65683 22.66042 22.67954 22.68226 22.69253 22.70081 22.71386 22.79752 31.50014 41.59517 191.65412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.06164 -18.75481 -14.00182 -9.94415 -9.93534 -9.92898 -9.91628 -9.91565 -9.90885 -9.89731 -9.89559 -9.89521 -9.89298 -9.88518 -9.88498 -9.88448 -9.88167 -9.88129 -9.88074 -9.87791 -9.87713 -7.66224 -5.68568 -5.68128 -5.67095 -0.92823 -0.83394 -0.75885 -0.72799 -0.72343 -0.70263 -0.69978 -0.67102 -0.66036 -0.64449 -0.61879 -0.60859 -0.57357 -0.56124 -0.54026 -0.52688 -0.52038 -0.51497 -0.51058 -0.49525 -0.47250 -0.45836 -0.44530 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27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 S 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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 0.74107 1.22732 0.97809 1.00848 1.07028 0.89064 1.79304 1.80653 1.79486 0.21220 0.21010 0.21218 0.62462 0.79728 0.64464 0.47353 0.81882 0.55592 1.13233 0.85941 0.93810 0.92539 1.11147 1.25535 1.06045 0.30927 0.40502 0.30555 1.15901 0.83143 0.80860 0.75693 0.95520 0.97429 1.22820 0.20246 0.22480 0.57001 1.17431 0.81421 0.72219 0.63322 0.86613 0.88999 0.89340 0.07448 0.16155 0.15742 1.17431 0.81422 0.72307 0.62989 0.89224 0.86872 0.88802 0.12958 0.09732 0.16508 1.17429 0.81426 0.72474 0.61141 0.86164 0.88535 0.91131 0.05368 0.14256 0.17929 1.17432 0.81424 0.72582 0.60715 0.88396 0.87704 0.88879 0.12811 0.09788 0.15593 1.17429 0.81419 0.72493 0.62166 0.86508 0.89311 0.90579 0.05639 0.16231 0.17239 1.17431 0.81428 0.72409 0.60872 0.88550 0.86987 0.89397 0.13358 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0.196292 0.213157 0.193397 0.184669 0.206669 0.189156 0.191498 0.195053 0.221290 0.200756 0.216007 0.208137 0.207302 0.297889 0.262779 0.237518 0.231793 0.216330 0.241335 0.242775 0.213764 0.214188 0.218692 0.221402 0.208357 0.305067 0.303106 0.00000 -3.87991685e-01 5.48333253e-01 1.17327442e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9862 1.3937 0.0298 1.7076 -110.4513 -131.3471 -141.9442 -4.6520 -2.3263 7.1475 17.4629 -3.4329 -14.0300 -4.6520 -2.3263 7.1475 -292.4162 -37.3390 10.4399 -45.4122 21.0736 12.2596 1.6090 -16.8663 6.3530 -20.1247 -8594.6468 -3393.0824 -769.5980 -310.7622 -102.9654 -33.4938 180.4969 7.3001 155.6306 -2121.8364 -1946.1937 -698.0609 113.2173 -39.2739 13.7664 0 -1231.329306 3.449E-9 6.063E-6 12.9832319,-2.5522934,-10.4309385,-3.4586737,-1.7295808,5.3140143 C01 [X(C18H31N1O1S1)] -0.3879917 0.5483333 0.0117327 @ -0.000014365 -0.000000100 -0.000005686 0.000020633 -0.000008174 0.000018774 0.000005656 -0.000008820 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-0.000007279 0.000006834 -0.000003863 0.000001093 0.000008595 -0.000000510 0.000006194 0.000002457 -0.000002191 0.000003319 0.000000960 0.000002437 0.000012963 -0.000010448 0.000001141 0.000005822 -0.000003133 0.000001729 0.000006308 0.000001083 0.000001644 0.000001362 -0.000001100 -0.000002508 0.000001690 0.000002110 -0.000004059 0.000000272 -0.000000347 -0.000002137 0.000002144 -0.000002385 -0.000001786 -0.000004029 0.000002639 0.000001102 0.000000924 -0.000004437 -0.000003202 -0.000001561 -0.000000680 -0.000004450 0.000003049 -0.000000743 -0.000001924 -0.000001062 -0.000002231 -0.000000393 -0.000002887 -0.000000870 0.000001885 -0.000001550 0.000000018 0.000000521 -0.000003446 -0.000001175 0.000003459 -0.000001084 -0.000006037 -0.000002116 0.000001591 -0.000003174 -0.000000390 -0.000000578 -0.000003780 0.000001265 -0.000001236 -0.000004692 278.26369999999986 AuxInfo=1/0/N:11,21,9,20,7,5,4,6,8,18,15,10,19,16,14,13,17,12,3,2,1/CRV:10.3,11.3,14.3,16.3,17.3,18.3/rA:52SONCCCCCCCCC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8;s9;s2;s12;s1s13;s12;s13;s3s16;s15s17;s1;s19;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s16;s18;s19;s19;s20;s20;s21;s21;s21;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000201332 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H31NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.26369999999986 0 1 AuxInfo=1/0/N:11,21,9,20,7,5,4,6,8,18,15,10,19,16,14,13,17,12,3,2,1/CRV:10.3,11.3,14.3,16.3,17.3,18.3/rA:52SONCCCCCCCCC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8;s9;s2;s12;s1s13;s12;s13;s3s16;s15s17;s1;s19;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s16;s18;s19;s19;s20;s20;s21;s21;s21;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31821.inp" -scrdir="/scratch/" chk=000201332-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 000201332 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000214 0.000054 0.075797 0.023992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.995092e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1811.9800033541 280 640 280 85 85 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 C18H31NOS 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 0 278.26369999999986 AuxInfo=1/0/N:11,21,9,20,7,5,4,6,8,18,15,10,19,16,14,13,17,12,3,2,1/CRV:10.3,11.3,14.3,16.3,17.3,18.3/rA:52SONCCCCCCCCC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8;s9;s2;s12;s1s13;s12;s13;s3s16;s15s17;s1;s19;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s16;s18;s19;s19;s20;s20;s21;s21;s21;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3586301 0.1288218 0.1023759 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= 18528 NPrTT= 90633 LenC2= 15606 LenP2D= 46447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.37D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 267 267 267 267 267 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1230.83787893487 -1230.98559030125 -0.147711366373 -1231.31746573864 -0.331875437397 -1231.31847758283 -0.001011844188 -1231.32872935206 -0.010251769233 -1231.32935873073 -0.000629378666 -1231.32940802584 -0.000049295113 -1231.32941474175 -0.000006715912 -1231.32921146008 0.000203281671 -1231.32921178122 -0.000000321141 -1231.32921173525 0.000000045976 -1231.32921185056 -0.000000115313 -1231.32921185596 -0.000000005396 -1231.32921185645 -0.000000000498 -1231.32921185649 -0.000000000038 -1231.32921185647 0.000000000023 -1231.32921186 16 1.225700336772e+03 -6.506904263685e+03 2.237894711702e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189036. IVT= 257686 IEndB= 257686 NGot= 939524096 MDV= 165428941 LenX= 165428941 LenY= 165350100 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= 39340 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= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784946463. 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= 39340 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= 1.66D-14 1.00D-09 XBig12= 4.16D+02 1.10D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.02D+02 2.50D+00. 156 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 2.72D-01 4.98D-02. 156 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.02D-04 9.89D-04. 71 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 5.48D-09 7.00D-06. 3 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 4.60D-13 9.81D-08. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 4.08D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 700 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.918 -10.991 231.296 -7.718 -11.438 161.319 461.858 -3.070 396.214 -12.895 -23.846 284.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5388.500S Sat Nov 4 04:55:50 2017 -88.06161 -18.75481 -14.00183 -9.94415 -9.93533 -9.92898 -9.91628 -9.91565 -9.90884 -9.89731 -9.89559 -9.89520 -9.89298 -9.88518 -9.88498 -9.88448 -9.88167 -9.88128 -9.88073 -9.87792 -9.87713 -7.66221 -5.68566 -5.68125 -5.67093 -0.92823 -0.83394 -0.75885 -0.72799 -0.72342 -0.70263 -0.69978 -0.67102 -0.66035 -0.64449 -0.61879 -0.60858 -0.57357 -0.56123 -0.54025 -0.52688 -0.52038 -0.51497 -0.51058 -0.49525 -0.47250 -0.45836 -0.44530 -0.41750 -0.41607 -0.40799 -0.39901 -0.38832 -0.38727 -0.37922 -0.37393 -0.36850 -0.36666 -0.36152 -0.36002 -0.35736 -0.34797 -0.34440 -0.33372 -0.32917 -0.32778 -0.31745 -0.31016 -0.30644 -0.30226 -0.29274 -0.29043 -0.28764 -0.28519 -0.28181 -0.27456 -0.26686 -0.26190 -0.25933 -0.25834 -0.24286 -0.21160 -0.20293 -0.17576 -0.16086 -0.03756 -0.01028 0.01008 0.04545 0.05631 0.06285 0.07612 0.07933 0.08886 0.09739 0.09945 0.10569 0.10936 0.11318 0.11849 0.12555 0.13158 0.13346 0.13689 0.14278 0.15043 0.15162 0.15271 0.15797 0.16213 0.16544 0.16644 0.17256 0.17534 0.17747 0.17837 0.18150 0.18636 0.18993 0.19137 0.19699 0.20057 0.20332 0.20425 0.21054 0.21261 0.22102 0.22257 0.23306 0.23347 0.23837 0.24217 0.24857 0.25191 0.26221 0.26731 0.26866 0.27084 0.27409 0.28022 0.29079 0.29130 0.29527 0.30396 0.30721 0.31363 0.31743 0.32407 0.32634 0.32960 0.33239 0.33777 0.34448 0.34937 0.35395 0.35945 0.36389 0.36830 0.37656 0.38557 0.39043 0.39441 0.39845 0.40910 0.41252 0.41487 0.41879 0.41949 0.42374 0.42867 0.43440 0.44167 0.45384 0.45468 0.46385 0.46838 0.47320 0.48815 0.49537 0.49716 0.51352 0.51756 0.52290 0.53272 0.54442 0.56525 0.56837 0.58859 0.61321 0.63791 0.64184 0.65579 0.66836 0.67903 0.68225 0.70603 0.71701 0.74085 0.76937 0.77942 0.79455 0.82630 0.84638 0.86006 0.87791 0.89720 0.91048 0.91480 0.92431 0.93858 0.95197 0.95528 0.96608 0.97062 0.98022 0.98530 0.99793 1.00820 1.01659 1.02455 1.03528 1.04229 1.05381 1.06220 1.07658 1.08034 1.09536 1.09656 1.10442 1.11071 1.11924 1.13439 1.13603 1.15316 1.15860 1.16464 1.17718 1.18357 1.18948 1.20148 1.20684 1.23699 1.27481 1.28251 1.30220 1.30730 1.32104 1.36010 1.37787 1.40127 1.42683 1.45118 1.46116 1.49129 1.80657 5.17801 5.20077 5.30985 7.41784 22.32381 22.48676 22.51686 22.53688 22.55200 22.59315 22.59731 22.61542 22.62748 22.64517 22.65683 22.66042 22.67954 22.68226 22.69253 22.70082 22.71387 22.79752 31.50014 41.59518 191.65415 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 S O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.140461 -0.302327 -0.710910 -0.386742 -0.382386 -0.358524 -0.353332 -0.390027 -0.347815 -0.304557 -0.697906 0.129829 0.431563 -0.839603 -0.326349 -0.574295 0.535787 -0.425451 -0.619926 -0.339705 -0.676962 0.184839 0.195163 0.190620 0.190421 0.196235 0.213129 0.193387 0.184701 0.206641 0.189115 0.191461 0.195023 0.221236 0.200765 0.216017 0.208172 0.207333 0.297900 0.262777 0.237529 0.231764 0.216310 0.241320 0.242751 0.213746 0.214170 0.218702 0.221412 0.208362 0.305073 0.303107 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O N C C C C C C C C C C C C C C C C C C 0.140461 -0.302327 -0.102730 -0.006740 -0.001345 0.050839 0.024756 0.005729 0.038669 0.117444 -0.066384 0.129829 0.431563 -0.278926 -0.088820 -0.342531 0.535787 -0.209140 -0.135856 0.088211 -0.028486 0.00000 3.91588727e-01 5.41155317e-01 -7.14011117e-02 3.09918153e+02 -1.09910267e+01 2.31296050e+02 -7.71754335e+00 -1.14382146e+01 1.61318659e+02 -30.3875 -10.9837 -6.0340 -0.0007 0.0018 0.0019 3.5134 8.2055 19.2035 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 -29.7667 6.4567 19.1880 27.3086 35.6317 46.9073 53.6823 58.3488 66.5105 82.2368 88.8587 95.9079 99.5733 119.7933 131.8727 174.8344 186.7151 208.8358 214.9191 233.3116 239.1052 244.6237 264.7304 280.8652 289.4542 323.1706 329.8713 344.9369 353.4568 384.2848 392.5364 425.8077 458.0922 470.8926 486.0406 535.9131 572.3218 595.5962 669.8211 700.8414 710.8964 722.6433 737.4267 746.7068 747.9694 763.0398 773.7052 815.0660 821.2704 853.4967 868.3045 872.7623 874.5973 899.7803 901.6972 905.2280 914.3614 938.0046 946.3169 948.8489 1001.1134 1021.9985 1033.7179 1044.0772 1047.9519 1054.3707 1074.4254 1079.1759 1095.4767 1101.9158 1104.6319 1123.6161 1134.5513 1140.4390 1170.1067 1176.4910 1197.8809 1205.1295 1214.6049 1223.8363 1230.7409 1249.1193 1259.8061 1267.1734 1269.8344 1275.5514 1284.4534 1287.7797 1289.5543 1295.3866 1330.1183 1333.1131 1336.1349 1341.8170 1356.5741 1361.3544 1371.7667 1381.2137 1384.9509 1389.9795 1444.0080 1446.9558 1450.7398 1456.6233 1460.5352 1463.4383 1465.5172 1475.2487 1476.8763 1477.1434 1479.7422 1481.1746 1482.2307 1485.6340 1486.5612 1496.4390 1582.4344 1629.5698 1643.3000 2945.3288 2947.3865 2951.7825 2956.4342 2965.5256 2967.2185 2969.3505 2973.6989 2975.2910 2985.0813 2987.9895 2992.4859 3000.0079 3007.3642 3009.3483 3020.2319 3023.6283 3031.5431 3031.7027 3049.7852 3059.3086 3065.1223 3068.1815 3076.2768 3078.8743 3100.9088 3114.2350 3121.5913 3153.5745 3571.4139 3711.9831 1.9876 2.9979 2.9869 2.7795 4.8815 4.2965 2.3784 3.8947 4.1000 3.8256 2.5538 2.3860 2.3373 4.4464 2.5527 4.2593 2.3864 2.2570 4.0399 1.1110 1.8687 1.2835 3.5418 2.7145 2.6936 4.2067 1.2247 3.4111 1.1136 2.6832 4.6409 3.5956 3.2089 3.0587 2.8774 4.3668 3.6249 5.3354 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