Gaussian 09 GINC-KIMIK2032 CBGUSER 000210666 EM64L-G09RevD.01 20-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 318.2877999999998 0 1 AuxInfo=1/0/N:24,22,23,10,11,20,21,8,9,15,16,18,19,13,17,6,12,7,14,4,5,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1/rA:47S1ONN2NC3C3CCCCC3CC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s7;s8;s9s10;s4s6;s12;s1s5s13;s5;s5;s3;s2s15;s2s16;s17;s17;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s18;s18;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32718.inp" -scrdir="/scratch/" chk=000210666.chk nprocshared=4 mem=7GB #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 000210666 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 14 18 19 4 7 17 12 14 15 16 7 8 12 9 10 25 26 11 27 28 11 29 30 31 32 13 14 33 34 18 35 36 19 37 38 20 21 39 40 41 42 22 43 23 44 24 45 24 46 47 1.6743 1.4428 1.4416 1.3702 1.4071 1.4406 1.3701 1.35 1.4917 1.4906 1.4016 1.482 1.4321 1.4837 1.5407 1.1102 1.1139 1.5434 1.1111 1.1091 1.5376 1.1058 1.1075 1.1053 1.1078 1.4881 1.5071 1.1148 1.1214 1.5373 1.1136 1.1181 1.5383 1.1129 1.1146 1.4051 1.4064 1.1047 1.105 1.1047 1.105 1.397 1.0886 1.3957 1.0917 1.3984 1.0901 1.3993 1.0903 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 4 4 7 3 14 14 15 7 7 8 3 3 6 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 11 11 29 9 9 9 10 10 31 4 4 6 12 12 12 14 14 33 1 1 5 5 5 5 18 18 35 5 5 5 19 19 37 3 3 20 2 2 2 15 15 39 2 2 2 16 16 41 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 7 17 17 12 15 16 16 8 12 12 6 9 9 10 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 6 13 13 14 33 34 33 34 34 5 13 13 18 35 36 35 36 36 19 37 38 37 38 38 20 21 21 15 39 40 39 40 40 16 41 42 41 42 42 22 43 43 23 44 44 24 45 45 24 46 46 23 47 47 112.9862 110.9075 120.2016 128.8672 106.582 122.7463 124.8108 111.6415 123.3916 106.0159 130.5808 106.5143 128.1952 125.2849 110.684 109.6438 110.4733 110.4078 110.0778 105.4311 109.0923 109.9695 111.4589 109.7466 110.1223 106.4186 112.3247 109.5216 109.268 109.8183 109.6043 106.1109 111.9934 109.5107 109.3569 110.0014 109.4315 106.3866 109.9765 122.0746 127.9435 111.5089 110.9089 108.7816 111.5228 109.3782 104.4632 120.9162 118.1649 120.8459 109.0289 108.2345 111.8193 110.774 110.4291 106.5223 109.1011 112.0733 108.215 110.296 110.2078 106.9046 119.526 119.5499 120.9237 110.7032 109.2174 102.3812 111.9407 112.0243 110.1481 110.1456 102.5926 109.6011 112.1311 111.8885 110.083 119.0254 120.8545 120.1128 119.0892 120.1509 120.7588 120.5065 119.5431 119.9493 120.4511 119.5989 119.9499 119.9957 120.0181 119.9857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 18 18 18 7 17 4 4 17 17 4 4 7 7 3 3 15 15 16 16 14 14 14 16 16 16 14 14 14 15 15 15 8 8 12 12 7 7 7 12 12 12 7 7 8 8 3 3 3 6 6 6 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 4 4 4 6 6 6 12 12 33 33 34 34 5 5 5 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 3 3 21 21 3 3 20 20 17 17 43 43 17 17 44 44 20 20 45 45 21 21 46 46 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 18 18 18 19 19 19 4 4 7 7 7 7 17 17 17 17 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 15 39 40 16 41 42 12 12 6 9 6 9 20 21 20 21 6 13 1 13 1 13 18 35 36 18 35 36 19 37 38 19 37 38 3 9 3 9 10 25 26 10 25 26 4 13 4 13 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 14 33 34 14 33 34 1 5 1 5 1 5 2 39 40 2 39 40 2 39 40 2 41 42 2 41 42 2 41 42 22 43 22 43 23 44 23 44 24 45 24 45 24 46 24 46 23 47 23 47 22 47 22 47 58.2925 -65.4011 177.8565 -58.5842 -178.1299 64.9312 -0.6375 -179.0202 0.5206 -178.649 178.7253 -0.4443 -142.3728 37.42 39.5678 -140.6394 0.5063 179.7307 -8.7332 174.431 -177.6128 5.5514 -113.6683 125.7579 8.7297 56.5226 -64.0511 178.9207 112.7984 -9.6503 -127.2812 -57.1507 -179.5995 62.7696 -179.0674 0.1331 -0.1914 179.0092 -13.1295 108.9112 -135.314 168.293 -69.6664 46.1085 -0.1933 -179.36 178.5711 -0.5955 162.6438 -76.9471 40.8257 -16.3809 104.0283 -138.199 42.7905 165.0971 -79.0648 -78.8013 43.5053 159.3434 165.2061 -72.4873 43.3508 45.6673 167.9754 -75.8112 -74.8786 47.4295 163.6428 168.2906 -69.4013 46.8121 -61.8951 176.077 59.5405 175.9665 53.9386 -62.5979 59.7685 -62.2594 -178.7959 100.9921 -23.9458 -138.2966 -79.9322 155.1299 40.7792 103.4387 -79.6404 -131.9667 44.9542 -16.9229 159.998 -55.633 66.48 -169.22 63.3692 -174.5178 -50.2178 -178.864 -56.751 67.549 56.6137 170.185 -65.5594 -179.8759 -66.3047 57.9509 -62.0691 51.5021 175.7577 -179.1424 1.8479 1.0677 -177.942 179.4715 -0.9077 -0.7387 178.8821 -0.5925 179.7868 178.4248 -1.196 -0.0707 -179.954 -179.6892 0.4275 -0.2001 -179.9554 179.4191 -0.3362 0.5374 -179.7072 -179.5798 0.1756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 18915 NPrTT= 94967 LenC2= 16551 LenP2D= 51211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.56D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00345 0.00532 0.00563 0.00582 0.00885 0.00953 0.01013 0.01087 0.01280 0.01307 0.01376 0.01433 0.01551 0.01563 0.01732 0.01799 0.02031 0.02074 0.02082 0.02104 0.02106 0.02115 0.02122 0.02125 0.02749 0.02943 0.03155 0.03235 0.04173 0.04201 0.04421 0.04613 0.04821 0.04982 0.05033 0.05253 0.05425 0.05692 0.05884 0.06020 0.06191 0.06249 0.06325 0.06603 0.07337 0.08097 0.08105 0.08679 0.08812 0.08925 0.08960 0.09015 0.09106 0.09206 0.10174 0.10876 0.11222 0.11607 0.11730 0.12163 0.13222 0.13704 0.15846 0.15958 0.15999 0.16000 0.16003 0.16523 0.16710 0.18395 0.19480 0.21809 0.21997 0.22205 0.22717 0.23508 0.23984 0.24516 0.24748 0.24983 0.25104 0.25525 0.26969 0.27477 0.27496 0.27642 0.27844 0.28531 0.29345 0.31389 0.31546 0.31823 0.31966 0.32120 0.32175 0.32216 0.32319 0.32338 0.32487 0.32582 0.32675 0.32807 0.32857 0.33031 0.33056 0.33106 0.33135 0.33141 0.33176 0.33187 0.33485 0.34089 0.34391 0.34619 0.34788 0.34810 0.34956 0.35304 0.36520 0.38174 0.38594 0.38874 0.39517 0.40665 0.41306 0.41673 0.43844 0.45119 0.45405 0.45886 0.46649 0.46886 0.49437 0.56287 0.61060 RFO step: Lambda=-1.27626731D-06. 1 2 3 0.00220449 0.00000247 0.00000000 0.00000120 0.00000074 0.00000074 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 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 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1.98826 1.90429 1.90731 1.93454 1.84823 1.87736 2.15439 2.07323 2.05554 1.91785 1.88818 1.88812 1.91288 1.94369 1.91214 1.91013 1.94489 1.89009 1.89056 1.91157 1.91651 2.11532 2.07489 2.09280 1.94077 1.91961 1.84236 1.91632 1.93187 1.91167 1.94915 1.84512 1.92532 1.92701 1.90693 1.90947 2.08980 2.10423 2.08870 2.09049 2.07349 2.11920 2.10520 2.08204 2.09584 2.10542 2.08322 2.09453 2.08248 2.10004 2.10065 1.01448 -1.11208 3.11041 -1.01404 -3.11040 1.11021 -0.01288 -3.10727 0.01187 -3.06841 3.09888 0.01860 -2.66789 0.45412 0.53149 -2.62969 0.00898 -3.13356 0.01101 -3.12319 -3.07859 0.07040 -2.11367 2.08171 0.01168 0.98265 -1.10515 3.10800 2.12112 0.03055 -2.07918 -0.97311 -3.06369 1.10977 -3.11380 -0.03105 -0.00585 3.07689 -0.22621 1.88002 -2.37270 2.95821 -1.21874 0.81172 -0.00207 3.14058 3.10237 -0.03817 2.80915 -1.38518 0.68027 -0.26077 1.82810 -2.38965 0.77436 2.90634 -1.33402 -1.33383 0.79815 2.84098 2.91609 -1.23511 0.80771 0.80760 2.93929 -1.30402 -1.30158 0.83011 2.86998 2.94550 -1.20600 0.83387 -1.11806 3.04593 0.99534 3.03615 0.91696 -1.13364 0.99484 -1.12435 3.10824 1.75799 -0.41390 -2.46218 -1.38474 2.72655 0.67827 1.75939 -1.38925 -2.36822 0.76633 -0.33719 2.79736 -0.99817 1.13031 -3.04021 1.07451 -3.08020 -0.96753 -3.09002 -0.96154 1.15112 0.98922 3.03682 -1.14560 3.11286 -1.12273 0.97803 -1.08036 0.96724 3.06801 -3.14047 0.03355 0.02090 -3.08825 -3.13502 0.00402 -0.01275 3.12628 -0.01331 -3.13907 3.09614 -0.02963 -0.00314 -3.13841 3.14108 0.00581 -0.00248 -3.13788 3.12317 -0.01224 0.01076 -3.13703 -3.13720 -0.00180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000340 0.000049 0.009763 0.002204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.714030e-06 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 1 2 2 3 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 14 18 19 4 7 17 12 14 15 16 7 8 12 9 10 25 26 11 27 28 11 29 30 31 32 13 14 33 34 18 35 36 19 37 38 20 21 39 40 41 42 22 43 23 44 24 45 24 46 47 1.7281 1.4738 1.4708 1.4056 1.4005 1.4311 1.3667 1.3716 1.4856 1.4887 1.4035 1.5103 1.4335 1.5072 1.5515 1.1101 1.1061 1.5537 1.11 1.1069 1.5494 1.1059 1.1086 1.1062 1.1079 1.5147 1.5385 1.1061 1.101 1.5401 1.1073 1.1036 1.545 1.0991 1.1081 1.4176 1.4184 1.1108 1.1021 1.1019 1.1103 1.4119 1.0928 1.4093 1.0926 1.4129 1.0955 1.4152 1.0956 1.095 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 18 4 4 7 3 14 14 15 7 7 8 3 3 6 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 11 11 29 9 9 9 10 10 31 4 4 6 12 12 12 14 14 33 1 1 5 5 5 5 18 18 35 5 5 5 19 19 37 3 3 20 2 2 2 15 15 39 2 2 2 16 16 41 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 7 17 17 12 15 16 16 8 12 12 6 9 9 10 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 6 13 13 14 33 34 33 34 34 5 13 13 18 35 36 35 36 36 19 37 38 37 38 38 20 21 21 15 39 40 39 40 40 16 41 42 41 42 42 22 43 43 23 44 44 24 45 45 24 46 46 23 47 47 109.9053 111.2296 118.3267 130.3765 104.7973 122.2022 126.004 111.7285 123.3539 105.7389 130.8709 106.7587 128.1358 125.0073 110.2593 109.6887 110.4694 109.5094 110.9361 105.8809 109.0311 110.7074 111.2387 108.8178 110.4004 106.6032 111.6308 109.6892 109.4569 109.9957 109.0205 106.9287 111.6495 109.063 109.3761 110.2998 109.2042 107.1383 111.4712 119.8606 128.6682 113.8944 109.1241 109.297 110.8257 105.9148 107.5537 123.4151 118.7934 117.79 109.8885 108.1663 108.194 109.5927 111.3495 109.5833 109.4383 111.4255 108.3277 108.315 109.5177 109.8002 121.158 118.9182 119.9158 111.1673 109.9988 105.5461 109.7992 110.7074 109.5405 111.6593 105.7054 110.3174 110.4239 109.2594 109.4161 119.7344 120.5506 119.6898 119.768 118.8062 121.4256 120.6159 119.2997 120.0785 120.6344 119.3624 120.0022 119.3212 120.321 120.3569 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-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 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 19 19 19 18 18 18 7 17 4 4 17 17 4 4 7 7 3 3 15 15 16 16 14 14 14 16 16 16 14 14 14 15 15 15 8 8 12 12 7 7 7 12 12 12 7 7 8 8 3 3 3 6 6 6 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 4 4 4 6 6 6 12 12 33 33 34 34 5 5 5 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 3 3 21 21 3 3 20 20 17 17 43 43 17 17 44 44 20 20 45 45 21 21 46 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 18 18 18 19 19 19 4 4 7 7 7 7 17 17 17 17 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 15 39 40 16 41 42 12 12 6 9 6 9 20 21 20 21 6 13 1 13 1 13 18 35 36 18 35 36 19 37 38 19 37 38 3 9 3 9 10 25 26 10 25 26 4 13 4 13 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 14 33 34 14 33 34 1 5 1 5 1 5 2 39 40 2 39 40 2 39 40 2 41 42 2 41 42 2 41 42 22 43 22 43 23 44 23 44 24 45 24 45 24 46 24 46 23 47 23 47 22 47 22 58.1369 -63.6975 178.2228 -58.1149 -178.2276 63.5861 -0.6712 -177.9989 0.6331 -175.8688 177.545 1.043 -152.8079 26.1629 30.4625 -150.5668 0.4536 -179.6101 0.6117 -178.9394 -176.1992 4.2497 -120.8959 119.4993 0.8681 56.3272 -63.2776 178.0912 121.3226 1.5567 -119.3285 -55.7727 -175.5386 63.5762 -178.3491 -1.708 -0.3274 176.3137 -12.9981 107.6767 -135.9776 169.5202 -69.805 46.5408 -0.0844 179.9864 177.7303 -2.1989 160.9139 -79.4054 38.9313 -14.9959 104.6848 -136.9785 44.3695 166.5507 -76.4224 -76.4127 45.7685 162.7954 167.0758 -70.743 46.2839 46.2758 168.422 -74.7044 -74.5685 47.5777 164.4513 168.7639 -69.0899 47.7837 -64.0416 174.526 57.0386 173.9536 52.5212 -64.9662 57.0046 -64.4278 178.0848 100.7054 -23.7098 -141.073 -79.3706 156.2142 38.851 100.7303 -79.6973 -135.773 43.7994 -19.4134 160.159 -57.1971 64.7534 -174.1738 61.5337 -176.5158 -55.4429 -177.0589 -55.1084 65.9644 56.6795 173.9809 -65.6306 178.338 -64.3606 56.0279 -61.9329 55.3685 175.757 -179.8648 1.9673 1.1746 -176.9933 -179.6801 0.1659 -0.6963 179.1498 -0.7616 -179.8735 177.4223 -1.6897 -0.2035 -179.8336 179.9546 0.3245 -0.1316 -179.7958 178.9734 -0.6907 0.6174 -179.7186 -179.7549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.2877999999998 AuxInfo=1/0/N:24,22,23,10,11,20,21,8,9,15,16,18,19,13,17,6,12,7,14,4,5,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1/rA:47S1ONN2NC3C3CCCCC3CC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s7;s8;s9s10;s4s6;s12;s1s5s13;s5;s5;s3;s2s15;s2s16;s17;s17;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s18;s18;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.067315 0.000000 5.628346 5.424564 0.000000 4.798291 4.780194 1.370192 0.000000 2.635958 2.842759 4.747636 3.673208 0.000000 3.982232 5.723264 2.250662 2.295364 4.203035 0.000000 5.264933 5.983570 1.407070 2.287640 5.047958 1.401590 0.000000 3.763880 6.593585 3.679477 3.745197 4.860149 1.481986 2.539109 0.000000 6.340188 7.071386 2.600609 3.728016 6.376893 2.562896 1.483734 3.074395 0.000000 5.007042 7.373184 4.207830 4.706534 6.074673 2.486578 2.826319 1.540712 2.554114 0.000000 6.237538 7.964412 3.821049 4.679390 6.891581 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2.180297 8.571350 8.903584 6.850986 6.064014 9.750329 8.897670 8.607440 7.937261 6.716128 7.910400 9.297320 9.813418 5.768811 7.018964 8.690537 9.721856 5.782656 6.192099 5.012677 2.516289 4.345530 0.000000 10.855362 8.661320 5.360577 6.138332 9.143304 7.574403 6.370026 8.927914 6.515471 8.987043 7.998846 7.403342 8.617987 9.410367 10.146673 8.066968 3.929733 9.641300 7.472734 3.446084 3.445814 2.181208 2.183667 1.095048 9.419976 9.648224 6.499310 5.883412 10.010117 8.985645 8.382306 8.193118 8.452220 9.390374 10.646099 10.942221 7.355763 8.648276 9.341964 10.521544 6.881250 6.979999 4.342541 4.359261 2.514841 2.516466 0.000000 0.2776600 0.1600353 0.1158946 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= 286 286 286 286 286 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 94967 LenC2= 16421 LenP2D= 50715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.65D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 284 284 284 284 284 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1373.60594993404 -1373.65240990971 -0.046459975668 -1373.87043475542 -0.218024845706 -1373.85763616244 0.012798592982 -1373.95190205030 -0.094265887867 -1373.95592303440 -0.004020984100 -1373.95618389527 -0.000260860862 -1373.95632096412 -0.000137068859 -1373.95633613405 -0.000015169928 -1373.95612975017 0.000206383887 -1373.95613405507 -0.000004304908 -1373.95612977405 0.000004281019 -1373.95613806423 -0.000008290181 -1373.95613822989 -0.000000165650 -1373.95613823419 -0.000000004305 -1373.95613823456 -0.000000000371 -1373.95613823459 -0.000000000034 -1373.95613823461 -0.000000000011 -1373.95613823 18 1.368695495045e+03 -7.670662170737e+03 2.701116586634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. -1.55521754e+00 3.23504714e-01 -3.92058999e-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 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016471489 -0.025430341 0.027514024 -0.000846027 0.021158446 0.001597034 -0.012764820 -0.007106785 0.011758354 0.020228341 0.007828537 -0.016287170 -0.006180418 0.021981528 -0.004331982 -0.004205530 0.010377602 -0.007536546 0.007506067 0.007081762 -0.006002683 0.012080813 -0.008302418 0.008288921 -0.011850383 0.000539584 0.002550774 0.001881005 -0.003584540 0.006087041 -0.004080753 -0.004789392 0.001059294 -0.023640397 0.000050555 -0.001246287 0.004713732 -0.010433844 -0.022219201 0.008176706 -0.004210921 -0.005261063 0.011341059 -0.001971083 0.005508504 -0.001099719 -0.003990611 -0.012675760 0.013816450 -0.009747788 0.005680308 0.006066084 0.005775735 0.003614787 -0.003756481 0.006058859 -0.007244855 0.001085825 -0.002648512 0.004740101 0.008879783 -0.003361353 -0.003423136 -0.007980464 0.002992763 0.006778949 -0.000115872 0.002483587 -0.009728506 -0.009412355 0.006157260 -0.003800035 -0.000273560 -0.001036139 0.000923360 -0.003017503 -0.001815209 -0.002742926 -0.000867645 -0.002136881 0.000909334 0.000284827 0.000714084 0.001062697 -0.000092973 -0.000551578 0.000120451 -0.000962257 0.001387760 -0.000058942 -0.000917201 0.000440629 0.000561504 0.000774465 0.000226468 -0.000723796 -0.003332060 0.001596644 0.004202200 -0.000364958 0.012677758 0.005114617 -0.005451970 0.000301809 0.000271296 -0.008123279 0.000100061 -0.009516442 0.002345825 0.002300869 0.009030898 -0.002314863 -0.000208072 0.004728381 0.000815955 -0.005683062 0.003005375 0.002977046 -0.006603204 0.003244806 -0.002324570 -0.006241692 -0.003974130 -0.002044188 -0.004931450 -0.002916340 0.001101978 -0.000455686 0.002761557 0.001613764 -0.001345396 0.001112350 -0.002431239 0.001400099 0.002372408 -0.000218036 0.000599734 -0.003458909 -0.003491694 0.002353822 -0.001450619 0.027514024 0.007561536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1373.96986520671 -1373.97009976475 -0.000234558039 -1373.97010106070 -0.000001295948 -1373.97010134339 -0.000000282694 -1373.96988294510 0.000218398289 -1373.96988749299 -0.000004547887 -1373.96988191004 0.000005582949 -1373.96989070850 -0.000008798462 -1373.96989091975 -0.000000211244 -1373.96989092322 -0.000000003480 -1373.96989092396 -0.000000000733 -1373.96989092406 -0.000000000097 -1373.96989092402 0.000000000038 -1373.96989092 13 1.368013841942e+03 -7.610215187740e+03 2.671204491886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.022272 -18.766493 -14.079455 -14.051626 -14.018627 -9.979397 -9.961556 -9.948367 -9.947519 -9.942189 -9.939337 -9.933521 -9.931853 -9.918722 -9.917911 -9.916597 -9.916379 -9.915653 -9.913913 -9.913070 -9.902464 -9.902068 -9.895620 -9.894217 -7.624234 -5.647731 -5.641058 -5.634820 -0.961988 -0.942186 -0.885128 -0.806397 -0.767833 -0.761594 -0.724895 -0.713829 -0.698071 -0.686001 -0.682403 -0.669014 -0.642776 -0.626773 -0.596276 -0.585207 -0.567344 -0.561777 -0.554469 -0.534651 -0.512286 -0.495994 -0.493351 -0.478411 -0.452146 -0.443835 -0.431738 -0.429044 -0.426507 -0.424087 -0.411375 -0.408650 -0.400256 -0.396833 -0.392257 -0.385728 -0.383146 -0.375189 -0.370164 -0.366207 -0.359217 -0.356713 -0.344452 -0.340674 -0.333458 -0.329387 -0.327335 -0.324429 -0.312909 -0.299638 -0.293116 -0.291534 -0.289312 -0.280253 -0.263707 -0.254793 -0.243532 -0.235929 -0.216047 -0.209672 -0.198670 -0.183498 -0.164478 -0.062701 -0.052825 -0.047816 -0.011023 0.022608 0.046836 0.069831 0.077158 0.078288 0.081922 0.087662 0.091098 0.097294 0.101504 0.105612 0.109503 0.114094 0.118811 0.120163 0.125221 0.131697 0.137129 0.144922 0.145121 0.148615 0.150923 0.153459 0.159022 0.161497 0.162978 0.168423 0.169554 0.175578 0.177310 0.182404 0.185518 0.188894 0.192670 0.196690 0.201956 0.205756 0.212163 0.217609 0.221297 0.223472 0.234210 0.243364 0.245138 0.252371 0.259541 0.262263 0.267231 0.275148 0.281585 0.284310 0.287845 0.289497 0.297822 0.302710 0.308146 0.316296 0.317699 0.321826 0.326454 0.334615 0.338600 0.341448 0.347357 0.351264 0.355254 0.362852 0.365984 0.376168 0.378851 0.380599 0.383243 0.387539 0.388904 0.391823 0.403479 0.408889 0.413226 0.418418 0.422649 0.423727 0.431260 0.438557 0.443373 0.451553 0.460283 0.471167 0.474240 0.481593 0.484916 0.492945 0.501664 0.504068 0.516633 0.525868 0.538320 0.554500 0.557963 0.583849 0.589905 0.592838 0.601288 0.608590 0.616578 0.624566 0.626738 0.641158 0.655591 0.660388 0.670088 0.678789 0.693875 0.700844 0.709276 0.728400 0.750268 0.780020 0.790763 0.817227 0.853367 0.861459 0.875871 0.879666 0.891751 0.899398 0.902973 0.922465 0.933259 0.940019 0.951581 0.961936 0.969448 0.975095 0.982885 0.999095 1.001590 1.012654 1.032186 1.042529 1.046648 1.055426 1.079867 1.099907 1.104333 1.113765 1.128035 1.133990 1.137572 1.145665 1.150980 1.159592 1.167568 1.191069 1.198589 1.206765 1.215732 1.217058 1.239928 1.276688 1.287987 1.308841 1.339691 1.369078 1.417284 1.439248 1.450279 1.493848 1.504635 1.538847 1.558886 1.698448 5.172601 5.213253 5.230867 7.450054 22.284964 22.377376 22.455190 22.499417 22.535891 22.543364 22.547806 22.564897 22.593492 22.605512 22.619602 22.631479 22.645095 22.657293 22.670504 22.682594 22.687779 22.764324 22.799264 31.482407 31.519160 31.569452 41.516230 191.689475 121.096132 29.118208 22.044770 22.046667 22.046933 15.958783 15.956317 15.958668 15.958513 15.954400 15.956570 15.956547 15.953314 15.954520 15.955763 15.957080 15.955906 15.955283 15.956129 15.954483 15.952498 15.958316 15.958465 15.956961 18.391299 17.450493 17.462600 17.469531 1.896717 2.342555 1.983755 1.654099 1.636848 1.510014 1.682815 1.499843 1.602757 1.642597 1.599651 1.600689 1.685087 1.940695 1.677913 1.500302 1.496027 1.644036 1.597316 1.522585 1.480437 1.352129 1.303910 1.272193 1.256821 1.268841 1.399674 1.150605 1.295212 1.381422 1.301316 1.278781 1.316735 1.381567 1.167438 1.084238 1.199955 1.466018 1.267769 1.284359 1.267028 1.386134 1.319508 1.116816 1.432442 1.259795 1.300341 1.239512 1.350436 1.767503 1.411142 1.372893 1.227979 1.478251 1.974708 1.295748 1.805951 1.261430 1.986171 1.641970 1.448518 1.872355 1.869419 1.660099 1.787777 1.383729 1.868969 1.593781 2.060620 2.004839 1.252507 1.395332 1.381868 1.369202 1.551221 1.442033 1.512137 1.480954 1.321552 1.347798 1.313705 1.376031 1.253877 1.175731 1.446864 1.179043 1.398840 1.489024 1.374648 1.324620 1.371749 1.396173 1.350835 1.419324 1.453863 1.441812 1.366590 1.533083 1.465601 1.627551 1.506382 1.360474 1.243618 1.482930 1.492772 1.423529 1.357493 1.315113 1.425730 1.488634 1.421407 1.504311 1.388841 1.499294 1.474168 1.479449 1.640607 1.633309 1.495123 1.385569 1.647677 1.717861 1.678655 1.693382 1.766693 1.799440 1.486858 1.526552 1.587791 1.863623 1.840831 1.735759 1.833981 1.759221 1.682386 1.829010 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6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74103 1.22738 0.97735 1.00944 1.05638 0.89539 1.79766 1.80275 1.79574 0.21228 0.21121 0.21252 0.67105 0.74224 0.64904 0.70995 0.78183 0.58725 1.13243 0.85934 0.95034 0.90050 1.17632 1.11116 1.11337 0.34475 0.36387 0.28994 1.15925 0.83087 0.82806 0.77656 0.94385 1.05840 1.05014 0.11033 0.28532 0.27805 1.15999 0.83000 0.89431 0.86284 0.79623 1.03109 1.01268 -0.01686 0.27333 0.27680 1.15924 0.83105 0.82847 0.67321 1.06049 0.96470 1.03527 0.26036 0.01889 0.20112 1.17429 0.81382 0.74343 0.46550 0.88791 0.86919 0.86323 -0.04223 0.09830 0.07191 1.17433 0.81398 0.75248 0.35071 0.94315 0.81193 0.82219 -0.04111 0.05893 0.06430 1.17423 0.81419 0.72050 0.65732 0.91451 0.88910 0.88050 0.16541 0.15677 0.13679 1.17424 0.81421 0.72262 0.63626 0.89280 0.88290 0.90672 0.16668 0.10890 0.17625 1.17430 0.81426 0.72228 0.63479 0.84824 0.92261 0.88219 0.04656 0.22512 0.14786 1.17430 0.81424 0.72137 0.64485 0.88380 0.86201 0.90564 0.11041 0.12426 0.18109 1.17435 0.81389 0.75976 0.39222 0.88993 0.83695 0.85039 -0.10721 0.13016 0.14737 1.17421 0.81411 0.72073 0.71585 0.86265 0.93789 0.89859 0.04921 0.28023 0.11324 1.17463 0.81401 0.76822 0.56673 0.79644 0.83632 0.85035 0.19886 0.07955 0.13228 1.17429 0.81418 0.73567 0.61629 0.86827 0.89489 0.88659 0.11785 0.10671 0.14681 1.17429 0.81415 0.73390 0.64550 0.90695 0.88190 0.86086 0.14382 0.11054 0.12240 1.17437 0.81411 0.76640 0.31566 0.84405 0.81638 0.91902 -0.06322 0.15808 -0.14355 1.17441 0.81419 0.74635 0.60207 0.88709 0.86280 0.83737 0.13993 0.13102 0.10517 1.17441 0.81417 0.74722 0.60011 0.85234 0.87290 0.86143 0.10592 0.14199 0.12802 1.17434 0.81409 0.75175 0.53504 0.88494 0.82114 0.92245 0.08021 0.18087 0.17446 1.17436 0.81407 0.75331 0.54591 0.91934 0.81185 0.88928 0.16623 0.18335 0.12843 1.17441 0.81413 0.75503 0.53387 0.89878 0.79886 0.90752 0.14615 0.16912 0.03150 1.17442 0.81414 0.75595 0.52853 0.88133 0.79987 0.92193 -0.00248 0.18669 0.14673 1.17441 0.81418 0.75499 0.53283 0.89828 0.81070 0.89673 0.12139 0.21762 0.02721 0.51152 0.27378 0.50701 0.23153 0.51190 0.27440 0.51091 0.24012 0.51458 0.27263 0.51315 0.27966 0.51466 0.27481 0.51296 0.27391 0.50859 0.25445 0.50715 0.22701 0.51101 0.25948 0.50009 0.24315 0.50783 0.21202 0.51180 0.25664 0.51180 0.28080 0.51473 0.26043 0.51460 0.26099 0.51139 0.27749 0.51690 0.23932 0.51085 0.21211 0.51574 0.25597 0.51554 0.25443 0.51544 0.25265 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 S O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.080471 -0.242020 -0.320836 -0.120391 -0.032809 0.054646 0.249096 -0.509323 -0.481591 -0.418208 -0.421969 0.112174 -0.566711 -0.217380 -0.361545 -0.394298 0.398721 -0.300406 -0.298509 -0.339290 -0.386136 -0.229386 -0.207101 -0.248350 0.214700 0.261460 0.213700 0.248971 0.212792 0.207189 0.210528 0.213127 0.236969 0.265838 0.229512 0.256760 0.280150 0.231561 0.207405 0.224844 0.224416 0.211116 0.243784 0.277037 0.228293 0.230027 0.231912 0.00000 -1.52440756e+00 1.77540464e-01 -3.70491030e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8747 0.4513 -0.9417 4.0129 -148.6586 -154.5696 -142.1167 8.2742 -7.1348 -3.6986 -0.2103 -6.1213 6.3316 8.2742 -7.1348 -3.6986 -212.4616 70.4787 95.3806 -76.2250 122.8856 19.0534 -46.0430 69.0427 33.5278 33.4312 -7219.1936 -3935.6367 -1915.4335 -49.0879 -823.4396 -255.3265 454.6442 -728.5719 441.7272 -1878.4387 -1483.2422 -919.0844 161.1834 -264.6217 -81.1962 0 -1373.9698909 6.346E-9 8.06E-5 -0.1563272,-4.5510414,4.7073686,6.1516814,-5.3045658,-2.7498132 C01 [X(C19H23N3O1S1)] -1.5244076 0.1775405 -0.370491 @ 0.000125622 -0.000202014 0.000166603 -0.000093464 0.000066771 0.000045431 0.000386838 0.000195556 -0.000007972 -0.000231704 -0.000121257 -0.000087367 -0.000117609 0.000433638 0.000060342 -0.000073952 -0.000027655 -0.000060125 0.000025129 -0.000029309 0.000004170 0.000079053 -0.000032554 0.000021472 -0.000017772 -0.000030571 0.000021720 -0.000065864 0.000047935 0.000034830 0.000091885 -0.000015247 -0.000015205 -0.000152500 0.000050566 -0.000057606 -0.000055607 0.000064442 0.000064243 0.000114778 -0.000227028 -0.000171501 -0.000039606 -0.000021867 -0.000007741 -0.000094672 -0.000113765 -0.000127366 -0.000109515 -0.000095344 0.000064871 0.000012161 0.000041148 -0.000170091 0.000138234 0.000018645 0.000010339 0.000026791 0.000019123 -0.000035836 0.000055617 0.000022062 0.000042876 -0.000027785 -0.000002521 0.000015334 0.000022976 0.000014579 -0.000044799 -0.000019588 0.000004677 0.000012633 0.000019231 0.000000187 0.000012820 0.000002754 -0.000032326 -0.000015467 0.000003344 -0.000012346 -0.000011134 -0.000007885 -0.000018002 0.000012646 -0.000007262 -0.000037521 -0.000021269 -0.000013794 0.000012338 -0.000003902 -0.000015387 0.000010804 0.000037905 0.000011689 0.000006082 -0.000013603 -0.000030184 0.000038488 0.000003127 -0.000029068 0.000012685 0.000075966 0.000048453 0.000009446 -0.000000527 0.000019961 -0.000029109 -0.000001958 0.000049255 0.000060662 0.000054535 0.000048112 -0.000022049 0.000053610 -0.000022656 -0.000013992 0.000022850 0.000008772 -0.000062014 0.000007556 -0.000022094 -0.000042573 -0.000011812 -0.000025135 0.000003868 0.000016115 -0.000013390 0.000026776 0.000001836 0.000014343 -0.000005607 -0.000006268 -0.000007579 0.000011754 0.000030603 0.000002824 0.000000997 -0.000021744 -0.000013751 0.000021441 -0.000001139 318.2877999999998 AuxInfo=1/0/N:24,22,23,10,11,20,21,8,9,15,16,18,19,13,17,6,12,7,14,4,5,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1/rA:47S1ONN2NC3C3CCCCC3CC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s7;s8;s9s10;s4s6;s12;s1s5s13;s5;s5;s3;s2s15;s2s16;s17;s17;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s18;s18;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000210666 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H23N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2877999999998 0 1 AuxInfo=1/0/N:24,22,23,10,11,20,21,8,9,15,16,18,19,13,17,6,12,7,14,4,5,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1/rA:47S1ONN2NC3C3CCCCC3CC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s7;s8;s9s10;s4s6;s12;s1s5s13;s5;s5;s3;s2s15;s2s16;s17;s17;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s18;s18;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31211.inp" -scrdir="/scratch/" chk=000210666-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 000210666 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000590 0.000115 0.093719 0.025010 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.378864e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2197.0269770019 294 680 294 91 91 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2877999999998 AuxInfo=1/0/N:24,22,23,10,11,20,21,8,9,15,16,18,19,13,17,6,12,7,14,4,5,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1/rA:47S1ONN2NC3C3CCCCC3CC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s7;s8;s9s10;s4s6;s12;s1s5s13;s5;s5;s3;s2s15;s2s16;s17;s17;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s18;s18;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.244113 0.000000 5.731667 5.752699 0.000000 4.884228 5.020032 1.405604 0.000000 2.734641 2.899082 4.799377 3.684593 0.000000 4.089938 6.063021 2.250535 2.314501 4.282849 0.000000 5.372725 6.354945 1.400543 2.315801 5.120781 1.403502 0.000000 3.877173 6.971493 3.705344 3.789820 4.979758 1.510290 2.565472 0.000000 6.476991 7.532176 2.615375 3.779872 6.497990 2.582342 1.507187 3.098857 0.000000 5.134904 7.816200 4.226578 4.755700 6.215098 2.512134 2.848751 1.551481 2.567333 0.000000 6.366453 8.425952 3.836154 4.722684 7.017793 2.857211 2.492578 2.565180 1.553740 1.549438 0.000000 3.728113 5.220216 2.196534 1.366672 3.252948 1.433498 2.261905 2.677547 3.726511 3.912776 4.245126 0.000000 2.813255 5.085323 3.645838 2.494683 2.493181 2.657539 3.746947 3.368700 5.164948 4.840652 5.458787 1.514692 0.000000 1.728102 4.170184 4.526538 3.456252 1.371607 3.442787 4.552336 3.892068 5.895483 5.258720 6.162721 2.559114 1.538490 0.000000 3.120528 2.486619 6.037167 5.047764 1.485649 5.466235 6.281927 5.976905 7.549840 7.080674 8.029467 4.619733 3.892573 2.502059 0.000000 4.150646 2.495571 4.405200 3.237233 1.488747 4.612439 5.119536 5.662024 6.550454 6.834331 7.351558 3.387866 2.969704 2.549193 2.461939 0.000000 7.068198 6.223544 1.431050 2.435678 5.802444 3.658873 2.570245 5.066678 3.259776 5.377941 4.703759 3.547188 4.901856 5.754059 6.975845 5.107463 0.000000 4.208733 1.473835 6.028790 5.290459 2.477041 5.789632 6.326213 6.407132 7.456996 7.257628 8.109283 5.107510 4.802774 3.561030 1.540082 2.888991 6.773638 0.000000 5.007491 1.470837 4.436104 3.648848 2.476761 5.013589 5.203958 6.125654 6.469811 7.027539 7.458087 4.056433 4.109771 3.595318 2.877975 1.545008 4.876922 2.410738 0.000000 7.965018 6.841197 2.481249 3.699954 6.795298 4.441362 3.132813 5.675278 3.214414 5.611347 4.760716 4.652932 6.082961 6.786113 7.820807 6.155765 1.417565 7.390090 5.642075 0.000000 7.704648 6.481619 2.454117 2.839849 6.125113 4.625168 3.759360 6.093084 4.572601 6.601167 5.935325 4.147005 5.254761 6.209487 7.351411 5.165135 1.418368 7.238843 5.060108 2.454947 0.000000 9.288648 7.637649 3.765037 4.849481 7.909995 5.827539 4.522840 7.075187 4.495684 6.968827 6.011820 5.936668 7.312204 8.025686 8.896482 7.095608 2.447146 8.368198 6.467010 1.411947 2.825355 0.000000 9.062841 7.309949 3.745242 4.230209 7.338879 5.966247 4.973926 7.411375 5.543809 7.783009 6.974960 5.548332 6.639544 7.541980 8.481543 6.253259 2.445979 8.227196 5.960255 2.825097 1.409312 2.440819 0.000000 9.788287 7.859999 4.265549 5.072121 8.158927 6.481679 5.292348 7.845314 5.521236 7.951140 7.015862 6.319579 7.560559 8.366087 9.203375 7.147922 2.834687 8.758450 6.617170 2.453959 2.453898 1.412917 1.415219 0.000000 4.198582 7.761062 4.252775 4.223303 5.506314 2.154790 3.203930 1.110135 3.699573 2.188583 2.945898 3.074214 3.526890 4.286028 6.587848 6.192158 5.594033 7.203824 6.856962 6.313185 6.479415 7.675237 7.811548 8.344565 0.000000 2.959727 6.558469 4.354719 4.201629 4.476100 2.161684 3.364173 1.106115 4.006211 2.203862 3.518826 2.956608 3.243038 3.345368 5.289631 5.407176 5.752002 5.796330 5.906265 6.384563 6.747336 7.795297 8.091003 8.559414 1.768590 0.000000 6.759420 7.340355 3.084411 4.285125 6.680904 3.212591 2.164880 3.671737 1.109963 2.922311 2.181444 4.304595 5.729351 6.225817 7.570849 6.731585 3.535544 7.265006 6.408376 3.130691 4.940697 4.353513 5.785552 5.554404 4.462586 4.388700 0.000000 7.423765 8.222049 2.863481 4.153735 7.271401 3.388575 2.169239 4.017574 1.106917 3.519599 2.199632 4.352946 5.824745 6.713763 8.397989 7.152986 3.087373 8.294331 7.063327 2.885273 4.279823 3.971082 5.072471 4.952680 4.434228 4.999105 1.777477 0.000000 5.508808 8.713046 5.287971 5.752392 6.973889 3.456777 3.910757 2.187746 3.521997 1.105891 2.189891 4.802683 5.544845 5.914053 7.772156 7.723647 6.441552 8.034805 7.994227 6.658625 7.639914 7.992427 8.822012 8.985859 2.434186 2.611732 3.864687 4.362728 0.000000 5.128297 7.356179 4.391438 4.963593 6.085160 2.894234 3.094100 2.186782 2.775896 1.108627 2.179327 4.207445 5.147421 5.292287 6.773340 6.726860 5.471377 6.752221 6.710888 5.543431 6.778890 6.888818 7.909886 7.967500 3.086808 2.455857 2.698860 3.829217 1.779336 0.000000 7.267647 9.228583 4.730974 5.732421 7.987401 3.923196 3.439967 3.522952 2.181876 2.194038 1.106226 5.317610 6.538841 7.164337 8.918654 8.330025 5.420081 8.893808 8.320959 5.217214 6.696393 6.352796 7.609476 7.468314 3.890575 4.368229 2.425244 2.586380 2.487330 2.549720 0.000000 6.631410 9.004977 4.074592 4.851507 7.352297 3.083940 2.856276 2.777029 2.187203 2.181199 1.107934 4.352849 5.479176 6.396048 8.481061 7.657236 4.936596 8.719697 7.943454 5.168880 6.001756 6.363676 7.055547 7.219470 2.731629 3.835659 3.083421 2.456532 2.551062 3.092195 1.781456 0.000000 3.639568 5.155843 3.940671 2.601862 2.709527 3.489065 4.363711 4.366183 5.836352 5.818153 6.270747 2.148385 1.106110 2.190995 4.151934 2.750741 4.995397 5.114802 4.087459 6.300070 5.041339 7.402284 6.368073 7.441688 4.422565 4.333668 6.441514 6.352675 6.547133 6.158824 7.366656 6.201573 0.000000 2.744721 6.080018 4.292695 3.308984 3.340702 2.866564 4.125572 3.137454 5.402932 4.686115 5.397332 2.146802 1.101015 2.123240 4.604551 4.011235 5.612860 5.642498 5.183977 6.770636 6.006336 8.037873 7.406750 8.323574 2.982224 2.990427 6.076393 6.067885 5.205439 5.162471 6.472094 5.270345 1.780539 0.000000 3.855333 2.753480 6.796033 5.691649 2.111681 6.356887 7.170905 6.920089 8.501038 8.099129 9.015282 5.363737 4.472345 3.196821 1.107349 2.717559 7.656077 2.177574 3.276832 8.573094 7.858124 9.572333 8.933488 9.744949 7.445080 6.250670 8.564702 9.298527 8.783751 7.843313 9.937026 9.406721 4.492526 5.163879 0.000000 2.501753 3.447932 6.508771 5.582071 2.109275 5.563008 6.527596 5.790254 7.710356 6.869155 7.986604 4.906019 4.094930 2.563691 1.103631 3.403120 7.580252 2.197138 3.868078 8.390255 8.080563 9.552478 9.276083 9.962746 6.368910 4.948132 7.734156 8.638887 7.430277 6.550654 8.840589 8.445077 4.545656 4.585041 1.806507 0.000000 4.420834 3.424865 3.617161 2.341023 2.149388 4.047639 4.462615 5.251011 5.938253 6.446032 6.786637 2.710623 2.498746 2.698070 3.423716 1.099113 4.304026 3.869272 2.159247 5.487811 4.258888 6.428818 5.417498 6.409195 5.688694 5.196649 6.251931 6.431407 7.367354 6.478202 7.800664 6.984552 2.100172 3.569139 3.735873 4.240528 0.000000 4.743092 2.767360 5.370733 4.138667 2.117045 5.626219 6.159356 6.645311 7.611303 7.881281 8.406322 4.327840 3.681555 3.235624 2.723577 1.108144 5.970086 3.294709 2.181523 7.058564 5.822119 7.894873 6.810940 7.795027 7.090608 6.352755 7.819986 8.170646 8.740427 7.803534 9.403040 8.657332 3.214334 4.631986 2.507943 3.719483 1.805876 0.000000 4.023136 2.127395 5.550386 5.023144 2.768269 5.194543 5.671282 5.723439 6.667308 6.408217 7.279054 4.763574 4.708683 3.535876 2.182798 3.309633 6.345202 1.110784 2.695636 6.827581 7.011130 7.874868 8.025585 8.428965 6.616891 5.123704 6.386886 7.556952 7.183152 5.807144 7.994357 7.974097 5.221404 5.505105 3.096867 2.508681 4.096971 3.990491 0.000000 4.895725 2.063373 7.101361 6.390735 3.436594 6.825828 7.367026 7.346856 8.437895 8.138232 9.054258 6.190663 5.823554 4.493153 2.187883 3.868087 7.806582 1.102106 3.335898 8.351173 8.266004 9.281060 9.196077 9.680149 8.152698 6.659522 8.175685 9.297285 8.861776 7.561571 9.790933 9.706186 6.124532 6.608026 2.495224 2.586953 4.898977 4.076993 1.807596 0.000000 6.042413 2.062778 4.686062 3.971775 3.435303 5.679030 5.670792 6.922185 6.906323 7.783230 8.039436 4.675430 4.832026 4.537690 3.856974 2.188494 4.817453 3.337864 1.101927 5.553656 4.751430 6.163218 5.446336 6.123832 7.622146 6.819808 6.842488 7.357626 8.796143 7.496085 8.887240 8.490169 4.620976 5.929799 4.057728 4.897608 2.529414 2.494057 3.683291 4.115065 0.000000 4.879145 2.128426 3.670640 3.156546 2.765378 4.271610 4.324371 5.390846 5.491134 6.133939 6.513581 3.557666 3.964939 3.568275 3.301585 2.179786 4.158447 2.698450 1.110301 4.790393 4.615389 5.719806 5.566604 6.069878 6.218788 5.249765 5.349526 6.119407 7.133804 5.755904 7.324077 7.078937 4.171800 5.010522 3.976599 4.100555 2.461191 3.094863 2.505768 3.685646 1.805668 0.000000 7.775375 6.936459 2.728465 4.045756 6.878406 4.240585 2.903295 5.279589 2.622798 4.970929 4.140056 4.739204 6.212190 6.788396 7.810054 6.442428 2.185953 7.312035 5.864548 1.092762 3.448502 2.171670 3.917194 3.439432 6.017522 5.967016 2.238290 2.464914 5.993181 4.775247 4.460903 4.733717 6.609012 6.838194 8.661085 8.268526 5.879852 7.429090 6.609189 8.235962 5.937833 4.885560 0.000000 7.274546 6.308478 2.653314 2.501023 5.647673 4.539914 3.975600 6.011851 5.028329 6.756108 6.239246 3.785409 4.658699 5.709951 6.954265 4.653763 2.167725 7.043998 4.844550 3.436696 1.092612 3.917793 2.187617 3.451579 6.281596 6.604189 5.532824 4.842474 7.758731 7.025251 7.114316 6.193722 4.264328 5.395235 7.364548 7.696594 3.651096 5.201019 6.942598 8.089896 4.560795 4.583774 4.341505 0.000000 10.043238 8.293533 4.647313 5.810042 8.742886 6.562922 5.211891 7.700785 4.920282 7.398120 6.384771 6.817276 8.228634 8.866250 9.643496 7.981247 3.436364 8.997978 7.229877 2.169740 3.920829 1.095537 3.436507 2.179017 8.349888 8.418846 4.591983 4.367831 8.381438 7.228227 6.549197 6.820911 8.391238 8.938399 10.359673 10.267285 7.384269 8.804637 8.432552 9.854786 6.937712 6.427397 2.489492 5.013205 0.000000 9.673761 7.760395 4.620156 4.876086 7.813200 6.782301 5.898651 8.245115 6.551796 8.724221 7.937396 6.210176 7.144989 8.080235 8.961549 6.617418 3.435839 8.772831 6.417473 3.920654 2.168082 3.435711 1.095570 2.180297 8.571350 8.903585 6.850986 6.064014 9.750329 8.897670 8.607440 7.937261 6.716128 7.910400 9.297320 9.813418 5.768811 7.018964 8.690537 9.721856 5.782656 6.192099 5.012678 2.516290 4.345531 0.000000 10.855361 8.661319 5.360577 6.138332 9.143304 7.574403 6.370026 8.927914 6.515471 8.987043 7.998847 7.403342 8.617987 9.410367 10.146674 8.066968 3.929733 9.641299 7.472734 3.446084 3.445814 2.181207 2.183666 1.095048 9.419976 9.648224 6.499309 5.883412 10.010117 8.985645 8.382306 8.193118 8.452220 9.390373 10.646098 10.942221 7.355763 8.648276 9.341963 10.521543 6.881249 6.979998 4.342541 4.359261 2.514841 2.516465 0.000000 C19H23N3OS 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 0 318.2877999999998 AuxInfo=1/0/N:24,22,23,10,11,20,21,8,9,15,16,18,19,13,17,6,12,7,14,4,5,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1/rA:47S1ONN2NC3C3CCCCC3CC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s7;s8;s9s10;s4s6;s12;s1s5s13;s5;s5;s3;s2s15;s2s16;s17;s17;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s18;s18;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2776600 0.1600353 0.1158946 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= 18915 NPrTT= 94967 LenC2= 16421 LenP2D= 50715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.65D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 284 284 284 284 284 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1373.63208399370 -1373.67307668282 -0.040992689123 -1373.88603582898 -0.212959146164 -1373.86449530455 0.021540524436 -1373.96401648834 -0.099521183795 -1373.96844203884 -0.004425550499 -1373.96903159401 -0.000589555171 -1373.96920391636 -0.000172322346 -1373.96923388840 -0.000029972038 -1373.96993520983 -0.000701321431 -1373.96994202963 -0.000006819797 -1373.96993673645 0.000005293177 -1373.96994597980 -0.000009243351 -1373.96994620503 -0.000000225230 -1373.96994621544 -0.000000010413 -1373.96994621669 -0.000000001251 -1373.96994621684 -0.000000000142 -1373.96994621683 0.000000000010 -1373.96994621685 -0.000000000029 -1373.96994622 19 1.368013767157e+03 -7.610214823760e+03 2.671204133384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 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. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 4.70D+02 1.24D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 2.03D+02 2.59D+00. 141 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 5.48D-01 5.61D-02. 141 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 2.18D-04 9.98D-04. 91 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 3.35D-08 2.09D-05. 9 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 3.55D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.48D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 667 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.982 -49.091 268.970 15.275 14.771 179.164 477.385 -130.340 516.634 43.962 52.436 345.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8240.700S 2017-11-20T22:41:59.000+01:00 -88.02226 -18.76649 -14.07945 -14.05162 -14.01864 -9.97939 -9.96156 -9.94836 -9.94752 -9.94219 -9.93933 -9.93352 -9.93187 -9.91872 -9.91792 -9.91660 -9.91639 -9.91566 -9.91392 -9.91307 -9.90248 -9.90207 -9.89562 -9.89423 -7.62422 -5.64772 -5.64105 -5.63481 -0.96199 -0.94218 -0.88513 -0.80641 -0.76784 -0.76160 -0.72490 -0.71383 -0.69807 -0.68600 -0.68241 -0.66902 -0.64278 -0.62678 -0.59628 -0.58521 -0.56735 -0.56178 -0.55447 -0.53465 -0.51229 -0.49600 -0.49335 -0.47842 -0.45215 -0.44384 -0.43174 -0.42905 -0.42651 -0.42409 -0.41138 -0.40865 -0.40026 -0.39683 -0.39226 -0.38573 -0.38314 -0.37519 -0.37017 -0.36621 -0.35922 -0.35672 -0.34446 -0.34068 -0.33346 -0.32939 -0.32734 -0.32443 -0.31291 -0.29964 -0.29312 -0.29153 -0.28931 -0.28026 -0.26371 -0.25480 -0.24354 -0.23593 -0.21605 -0.20968 -0.19867 -0.18349 -0.16448 -0.06270 -0.05283 -0.04782 -0.01103 0.02261 0.04684 0.06983 0.07714 0.07827 0.08190 0.08766 0.09110 0.09729 0.10149 0.10561 0.10950 0.11409 0.11880 0.12016 0.12523 0.13169 0.13713 0.14491 0.14511 0.14861 0.15092 0.15346 0.15902 0.16149 0.16297 0.16843 0.16955 0.17559 0.17731 0.18241 0.18551 0.18889 0.19268 0.19669 0.20196 0.20575 0.21217 0.21761 0.22129 0.22346 0.23420 0.24339 0.24512 0.25238 0.25954 0.26227 0.26721 0.27516 0.28162 0.28435 0.28783 0.28948 0.29783 0.30270 0.30814 0.31631 0.31771 0.32182 0.32646 0.33463 0.33857 0.34143 0.34737 0.35129 0.35526 0.36283 0.36596 0.37616 0.37885 0.38056 0.38323 0.38758 0.38887 0.39180 0.40345 0.40883 0.41322 0.41843 0.42262 0.42371 0.43128 0.43855 0.44335 0.45169 0.46031 0.47115 0.47422 0.48160 0.48493 0.49294 0.50169 0.50408 0.51661 0.52594 0.53834 0.55458 0.55795 0.58391 0.58989 0.59282 0.60132 0.60859 0.61656 0.62455 0.62676 0.64116 0.65561 0.66040 0.67005 0.67880 0.69385 0.70084 0.70930 0.72842 0.75031 0.78006 0.79078 0.81726 0.85337 0.86146 0.87588 0.87968 0.89176 0.89938 0.90297 0.92247 0.93324 0.94002 0.95158 0.96192 0.96947 0.97510 0.98287 0.99910 1.00159 1.01264 1.03218 1.04253 1.04664 1.05543 1.07988 1.09989 1.10433 1.11376 1.12803 1.13394 1.13754 1.14567 1.15099 1.15959 1.16759 1.19107 1.19857 1.20677 1.21572 1.21703 1.23994 1.27668 1.28797 1.30883 1.33966 1.36908 1.41726 1.43925 1.45028 1.49382 1.50461 1.53886 1.55886 1.69844 5.17263 5.21327 5.23086 7.45007 22.28496 22.37737 22.45519 22.49942 22.53589 22.54336 22.54780 22.56489 22.59349 22.60550 22.61960 22.63148 22.64509 22.65729 22.67050 22.68259 22.68777 22.76432 22.79925 31.48241 31.51916 31.56944 41.51624 191.68948 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 S O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.080762 -0.242035 -0.320925 -0.120377 -0.032752 0.054815 0.249126 -0.509361 -0.481625 -0.418076 -0.421965 0.112040 -0.566967 -0.216986 -0.362008 -0.393792 0.398698 -0.300075 -0.298792 -0.339404 -0.386158 -0.229327 -0.207179 -0.248308 0.214726 0.261469 0.213702 0.248992 0.212780 0.207152 0.210525 0.213124 0.236976 0.265884 0.229577 0.256865 0.280053 0.231449 0.207318 0.224811 0.224456 0.211152 0.243863 0.277076 0.228280 0.230069 0.231898 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O N N N C C C C C C C C C C C C C C C C C C C -0.080762 -0.242035 -0.320925 -0.120377 -0.032752 0.054815 0.249126 -0.033165 -0.018931 0.001857 0.001683 0.112040 -0.064107 -0.216986 0.124434 0.117710 0.398698 0.132054 0.136816 -0.095541 -0.109082 -0.001046 0.022890 -0.016410 0.00000 1.55331018e+00 -2.42238766e-01 1.47469807e-01 2.86982386e+02 -4.90905230e+01 2.68969955e+02 1.52745450e+01 1.47711766e+01 1.79164442e+02 -5.5291 0.0004 0.0011 0.0022 5.4008 10.0907 17.4908 29.0759 41.9479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6028 28.6714 41.9066 56.5123 58.7792 68.4342 86.2352 110.6587 123.1473 145.4948 153.8918 192.8125 237.8106 267.1930 283.0768 293.6973 305.8025 314.0041 319.4010 360.7071 386.8097 402.8596 405.9398 408.8501 438.7349 449.5998 473.4133 485.8043 500.2239 516.1019 566.3514 601.7262 612.7386 624.8786 649.0380 653.0808 669.6631 694.4348 697.3368 751.2170 765.0544 798.5474 804.1654 829.5648 832.5961 834.3144 840.8231 853.0916 905.1661 909.9489 912.7495 933.9831 959.0767 971.5175 975.1688 988.2121 992.1087 1008.9196 1019.9618 1025.1454 1044.3934 1045.1689 1067.2493 1070.8873 1080.2439 1083.5520 1094.1982 1106.5792 1108.9515 1136.7044 1151.1237 1153.5329 1172.3787 1183.8098 1189.3051 1191.2331 1205.4091 1242.9896 1248.4734 1250.8283 1265.1546 1269.7840 1275.4933 1301.2504 1318.6691 1324.6350 1328.8009 1330.4371 1338.6949 1343.1826 1346.0808 1347.9429 1366.8196 1370.7887 1386.5914 1429.3677 1441.0764 1446.2324 1448.1573 1451.5861 1455.0762 1457.2017 1463.2777 1469.4903 1471.5653 1476.1933 1478.8379 1484.1105 1494.2235 1570.8379 1597.3996 1613.6395 2957.3421 2960.9762 2962.9852 2968.1274 2981.7953 2985.7794 2987.7223 2991.9152 3009.9837 3022.7334 3028.2163 3047.3173 3054.1492 3066.2975 3087.9829 3090.7625 3091.8243 3111.3967 3131.9232 3142.2564 3162.0426 3178.6287 3184.4005 6.2184 5.6179 3.8825 3.9626 5.8195 5.2229 3.2709 4.2682 3.3137 4.5503 3.4123 3.2494 4.1386 3.6886 3.1247 2.7879 3.0653 2.0953 5.5046 3.0239 4.1429 4.0496 2.4149 2.9545 2.5745 3.4785 2.6838 3.5434 3.6326 3.7481 3.6706 2.4845 6.3586 5.1805 3.7707 4.2285 4.5881 3.3569 2.4524 4.7703 1.7052 4.3783 3.1032 1.9283 1.7733 2.1869 1.2599 2.4277 2.5456 1.4640 1.4219 2.5728 2.8663 1.3871 2.5899 5.8927 1.3143 2.5751 2.5160 2.2385 2.3439 3.7211 2.8602 3.3494 1.9015 2.0085 2.5882 2.1036 2.8052 1.1933 1.5846 1.8866 1.0535 1.3336 1.7753 1.0908 2.2435 1.3112 1.5000 1.3130 1.4150 1.6077 1.2408 1.3352 1.7249 1.4826 1.2614 1.3588 1.2234 1.4671 1.5982 1.3415 1.9413 1.8273 9.2783 4.2144 1.2657 1.0932 2.5011 1.1372 1.1215 1.1426 1.1888 1.1553 1.1741 1.1736 1.8784 3.1308 2.9637 6.2398 6.7904 6.1881 1.0641 1.0665 1.0672 1.0672 1.0646 1.0617 1.0631 1.0626 1.0642 1.0944 1.0942 1.0984 1.1041 1.1020 1.0978 1.0970 1.0988 1.0966 1.0852 1.0903 1.0958 1.0945 1.0970 0.0009 0.0027 0.0040 0.0075 0.0118 0.0144 0.0143 0.0308 0.0296 0.0568 0.0476 0.0712 0.1379 0.1552 0.1475 0.1417 0.1689 0.1217 0.3309 0.2318 0.3652 0.3872 0.2345 0.2910 0.2920 0.4143 0.3544 0.4927 0.5356 0.5882 0.6937 0.5300 1.4066 1.1918 0.9359 1.0626 1.2122 0.9538 0.7026 1.5861 0.5880 1.6450 1.1824 0.7818 0.7243 0.8969 0.5248 1.0410 1.2288 0.7142 0.6979 1.3223 1.5534 0.7714 1.4511 3.3905 0.7622 1.5444 1.5422 1.3861 1.5063 2.3949 1.9194 2.2631 1.3073 1.3894 1.8257 1.5177 2.0325 0.9084 1.2372 1.4791 0.8531 1.1011 1.4794 0.9120 1.9207 1.1936 1.3776 1.2104 1.3344 1.5273 1.1893 1.3320 1.7672 1.5328 1.3123 1.4171 1.2918 1.5595 1.7062 1.4361 2.1368 2.0230 10.5103 5.0731 1.5486 1.3472 3.0904 1.4117 1.3991 1.4294 1.4997 1.4698 1.4981 1.5068 2.4204 4.0629 3.8987 9.0716 10.2088 9.4934 5.4832 5.5091 5.5203 5.5396 5.5767 5.5763 5.5912 5.6044 5.6809 5.8914 5.9117 6.0098 6.0679 6.1044 6.1674 6.1741 6.1888 6.2548 6.2719 6.3427 6.4552 6.5152 6.5544 0.9456 0.0323 0.4558 1.8254 3.7187 2.1492 0.2034 1.3397 0.9489 0.1132 1.0850 6.3793 3.9292 1.6876 14.2607 5.9108 3.4122 1.4133 2.0314 1.4820 2.0615 1.0093 3.4328 1.0226 0.8625 3.8177 4.5070 1.9826 2.4174 11.7513 2.5299 17.6770 0.1263 2.5573 4.2143 14.0537 1.9266 17.3824 24.7526 1.4492 70.4026 13.8281 6.1188 3.6620 0.8047 2.8422 1.6055 10.9035 1.1811 1.9679 6.7142 21.2572 25.7470 1.8470 2.8658 0.1819 0.5343 5.3541 27.2772 5.7434 35.5841 63.1043 11.1444 25.5414 0.1121 2.8856 15.4904 18.0681 3.7927 0.3606 15.3272 11.3192 0.1632 4.4730 6.1223 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