Gaussian 09 GINC-KIMIK2035 CBGUSER 000209278 EM64L-G09RevD.01 12-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 302.2221999999998 0 1 AuxInfo=1/0/N:22,18,19,17,7,8,14,23,21,16,20,24,15,6,10,9,13,11,12,5,4,3,2,1/E:(2,3)(5,6)/CRV:8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:51OO1NNN2CCCC3C3C3C3C3CCC3CCCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4;s9;s2s4s6;s5s10;s1s12;;s1s14;s9;s14;s7;s8;s13s16;s10;s17;s21;s5s23;s6;s6;s7;s7;s8;s8;s14;s14;s4;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2568.inp" -scrdir="/scratch/" chk=000209278.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 000209278 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 16 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 1 1 1 1 15.9949146 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 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 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 (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 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 13 14 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 21 21 22 22 22 23 23 24 13 15 11 6 7 8 9 11 33 12 24 11 25 26 18 27 28 19 29 30 10 16 12 21 13 20 15 17 31 32 34 35 20 36 22 37 38 39 40 41 42 43 44 45 23 46 47 48 49 24 50 51 1.3666 1.4656 1.2198 1.4933 1.5034 1.5023 1.4318 1.3987 1.0309 1.3865 1.329 1.5344 1.115 1.114 1.5287 1.1136 1.1117 1.5264 1.1123 1.1146 1.4448 1.3823 1.4241 1.4309 1.4518 1.3792 1.5268 1.5324 1.1096 1.1096 1.1024 1.1024 1.4162 1.0983 1.5266 1.1082 1.1082 1.0958 1.0965 1.0977 1.0959 1.0978 1.0981 1.0866 1.3716 1.0925 1.0965 1.0959 1.0965 1.4323 1.0869 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 7 9 9 11 12 3 3 3 11 11 25 3 3 3 18 18 27 3 3 3 19 19 29 4 4 10 9 9 12 2 2 4 5 5 10 1 1 12 15 15 15 17 17 31 1 1 1 14 14 34 9 9 20 14 14 14 22 22 37 7 7 7 39 39 40 8 8 8 42 42 43 13 13 16 10 10 23 17 17 17 47 47 48 21 21 24 5 5 23 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 15 7 8 8 11 33 33 24 11 25 26 25 26 26 18 27 28 27 28 28 19 29 30 29 30 30 10 16 16 12 21 21 4 6 6 10 13 13 12 20 20 17 31 32 31 32 32 14 34 35 34 35 35 20 36 36 22 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 16 45 45 23 46 46 47 48 49 48 49 49 24 50 50 23 51 51 117.6902 110.8481 111.76 111.3284 125.6959 116.2517 117.2784 118.6043 110.7632 113.7827 111.4413 107.4863 107.2691 105.7422 109.9175 108.368 112.6756 108.9905 110.1423 106.6211 111.2336 112.4337 107.1546 109.9608 109.1668 106.7045 117.8893 122.0386 120.061 119.1475 123.7545 117.0978 123.596 120.5707 115.7303 122.2304 118.9339 118.8355 113.5462 126.0003 120.4534 111.1438 109.5341 109.5311 110.8476 110.8455 104.7425 102.1229 108.7217 108.7193 112.9864 112.9891 110.8067 121.123 120.6221 118.254 111.3675 110.0107 110.0122 109.6393 109.6399 106.03 110.8702 112.1191 111.2475 107.6649 107.7553 106.9685 110.8519 112.4985 111.6358 107.176 107.4323 106.9743 120.3746 121.835 117.7904 120.3145 119.2423 120.4428 111.6429 111.2083 111.6416 107.4322 107.2506 107.4304 118.7358 121.8454 119.4188 123.0148 116.9555 120.0296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 11 11 33 33 9 9 33 33 24 24 12 12 3 3 25 25 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 16 16 4 4 10 10 9 9 21 21 9 9 12 12 5 5 10 10 1 1 12 12 17 17 17 31 31 31 32 32 32 15 15 15 31 31 31 32 32 32 9 9 36 36 14 14 14 37 37 37 38 38 38 10 10 46 46 21 21 50 50 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 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 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 23 23 23 23 13 13 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 24 24 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 10 10 16 16 16 16 12 12 12 12 21 21 21 21 13 13 13 13 20 20 20 20 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 12 20 14 34 35 11 25 26 11 25 26 18 27 28 18 27 28 19 29 30 19 29 30 10 16 10 16 2 6 2 6 10 13 23 51 2 4 2 4 2 4 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 12 21 12 21 20 36 20 36 5 13 5 13 23 46 23 46 1 20 1 20 16 45 16 45 1 34 35 1 34 35 1 34 35 22 37 38 22 37 38 22 37 38 13 45 13 45 47 48 49 47 48 49 47 48 49 24 50 24 50 5 51 5 51 -179.8895 0.0053 179.9746 60.3358 -60.3845 -143.7358 95.0494 -24.3966 91.4397 -29.7751 -149.2212 161.1814 42.1686 -75.5658 -73.7502 167.237 49.5026 -64.555 59.269 176.1983 170.8881 -65.288 51.6413 166.5563 -14.6596 -3.0445 175.7396 4.614 -179.0667 174.1193 -9.5614 -0.2964 179.515 -0.1482 179.9397 -147.8779 35.6828 -23.015 160.5456 90.3021 -86.1373 -171.5061 68.1279 -51.6108 -52.8758 -173.2418 67.0195 63.7678 -56.5982 -176.3369 -169.9511 70.0621 -50.2182 64.8305 -55.1563 -175.4365 -51.913 -171.8998 67.82 177.9756 -2.2147 -0.8336 178.9761 -178.2797 2.0783 0.4786 -179.1634 -179.6076 0.5809 0.5701 -179.2414 179.7748 -0.4686 -0.4119 179.3448 0.1035 -179.7978 179.9213 0.0201 179.7238 -0.2437 -0.388 179.6445 -179.9995 -63.4017 63.4042 57.1746 173.7724 -59.4216 -57.1783 59.4195 -173.7746 179.9963 58.2219 -58.2274 -57.9376 -179.712 63.8386 57.9355 -63.8389 179.7117 0.1377 -179.8935 179.7879 -0.2433 60.026 -179.9948 -60.0187 -177.9843 -58.0051 61.971 -61.966 58.0132 177.9893 0.0074 179.9289 -179.7463 0.1751 0.2933 -179.7973 -179.6301 0.2793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 306 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 15524 LenP2D= 47320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.24D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00279 0.00333 0.00338 0.00387 0.00414 0.00498 0.00549 0.00799 0.00949 0.01077 0.01449 0.01544 0.01607 0.01662 0.01759 0.01867 0.01903 0.01911 0.01943 0.02036 0.02045 0.02093 0.02115 0.02128 0.02152 0.02224 0.02289 0.03438 0.03561 0.03594 0.04067 0.04309 0.04584 0.04832 0.04846 0.05067 0.05291 0.05389 0.05409 0.05468 0.05478 0.05505 0.05574 0.05651 0.05671 0.05777 0.06540 0.08227 0.08297 0.09418 0.09535 0.10027 0.10947 0.12090 0.12170 0.12874 0.12975 0.13476 0.14225 0.14811 0.15271 0.15754 0.15967 0.15998 0.15999 0.16000 0.16003 0.16009 0.16012 0.16043 0.16057 0.16119 0.16142 0.16227 0.19428 0.19948 0.21845 0.21897 0.22092 0.22480 0.22669 0.22970 0.23027 0.23443 0.24157 0.24422 0.24725 0.24918 0.24946 0.25591 0.25931 0.27488 0.27902 0.29431 0.29689 0.29750 0.29975 0.30295 0.32059 0.32202 0.32233 0.32262 0.32402 0.32492 0.32645 0.32671 0.32793 0.32798 0.33100 0.33381 0.33420 0.33504 0.33827 0.33975 0.34006 0.34012 0.34058 0.34075 0.34092 0.34144 0.34152 0.34230 0.34485 0.34655 0.35177 0.35288 0.35436 0.36249 0.36689 0.37322 0.37666 0.39140 0.39515 0.40535 0.41060 0.42661 0.44110 0.46024 0.46870 0.47938 0.49673 0.51315 0.51594 0.57592 0.60282 0.88346 RFO step: Lambda=-9.73524559D-09. 1 2 0.00134984 0.00000064 0.00000036 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 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 2.63139 2.78967 2.39845 2.81468 2.83207 2.82389 2.67679 2.61137 1.96307 2.61617 2.54354 2.92465 2.08871 2.09929 2.90816 2.09019 2.10977 2.90891 2.10961 2.08651 2.73333 2.64937 2.74731 2.71098 2.73833 2.65141 2.89084 2.92229 2.09124 2.09115 2.09905 2.09914 2.68622 2.06403 2.91745 2.09641 2.09638 2.08858 2.08761 2.08778 2.08895 2.08801 2.08717 2.06579 2.63867 2.07082 2.09013 2.08867 2.09018 2.69968 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2.08717 2.06578 2.63867 2.07083 2.09013 2.08867 2.09018 2.69969 2.06840 2.07275 2.05126 1.93516 1.97691 1.97702 2.25721 2.11705 1.90853 2.06508 1.96311 1.91604 1.97421 1.86601 1.87556 1.86307 1.98392 1.86695 1.92904 1.89665 1.92055 1.86167 1.97026 1.93236 1.87772 1.92082 1.89800 1.86057 2.07014 2.13171 2.08132 2.08998 2.15881 2.03439 2.21537 2.12186 1.94550 2.14014 2.06320 2.07985 2.02329 2.17804 2.08185 1.95583 1.90019 1.90011 1.92097 1.92067 1.86357 1.86560 1.91235 1.91252 1.93899 1.93893 1.89527 2.11426 2.07116 2.09776 1.96040 1.91200 1.91211 1.90948 1.91000 1.85698 1.91617 1.96462 1.93281 1.87379 1.88528 1.88855 1.92288 1.95803 1.93031 1.87544 1.89204 1.88295 2.11904 2.10518 2.05897 2.09946 2.10897 2.07472 1.93663 1.94446 1.93616 1.88272 1.87845 1.88283 2.07248 2.11506 2.09564 2.15479 2.02713 2.10126 -3.14115 -0.00059 -3.13886 1.04164 -1.03615 -1.51603 2.69180 0.61300 2.52205 0.44670 -1.63211 2.78010 0.68665 -1.33353 -1.25804 2.93169 0.91152 -1.28701 0.87529 2.90205 2.77279 -1.34809 0.67867 3.13967 -0.00650 -0.03572 3.10130 -0.00803 -3.11737 -3.11902 0.05483 -0.00353 3.13613 -0.00337 3.14092 2.87127 -0.30059 -1.30752 1.80382 0.68723 -2.48462 -3.09007 1.10690 -1.00974 -1.01353 -3.09974 1.06680 1.01897 -1.06723 3.09931 -3.13383 1.06080 -1.04239 0.98072 -1.10784 3.07216 -1.05139 -3.13995 1.04005 3.12464 -0.01971 -0.01251 3.12632 -3.12920 0.01039 0.00779 -3.13580 -3.13602 0.00752 0.00815 -3.13150 3.13821 -0.01258 -0.00607 3.12633 0.00315 -3.13747 -3.14031 0.00226 3.13545 -0.00374 -0.00721 3.13678 -3.13675 -1.05117 1.06070 1.01735 3.10293 -1.06839 -1.00810 1.07747 -3.09385 -3.14125 1.01615 -1.01474 -1.02409 3.13332 1.10243 1.02509 -1.10069 -3.13159 0.00218 3.14143 -3.13738 0.00187 1.04407 -3.14102 -1.04311 -3.11191 -1.01381 1.08410 -1.08365 1.01445 3.11235 -0.00011 3.13852 -3.13269 0.00594 0.00524 -3.13916 -3.13342 0.00536 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.006059 0.001350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.741808e-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 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 13 14 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 21 21 22 22 22 23 23 24 13 15 11 6 7 8 9 11 33 12 24 11 25 26 18 27 28 19 29 30 10 16 12 21 13 20 15 17 31 32 34 35 20 36 22 37 38 39 40 41 42 43 44 45 23 46 47 48 49 24 50 51 1.3925 1.4762 1.2692 1.4895 1.4987 1.4943 1.4165 1.3819 1.0388 1.3844 1.346 1.5477 1.1053 1.1109 1.5389 1.1061 1.1164 1.5393 1.1164 1.1041 1.4464 1.402 1.4538 1.4346 1.4491 1.4031 1.5298 1.5464 1.1066 1.1066 1.1108 1.1108 1.4215 1.0922 1.5438 1.1094 1.1094 1.1052 1.1047 1.1048 1.1054 1.1049 1.1045 1.0932 1.3963 1.0958 1.106 1.1053 1.1061 1.4286 1.0946 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 7 9 9 11 12 3 3 3 11 11 25 3 3 3 18 18 27 3 3 3 19 19 29 4 4 10 9 9 12 2 2 4 5 5 10 1 1 12 15 15 15 17 17 31 1 1 1 14 14 34 9 9 20 14 14 14 22 22 37 7 7 7 39 39 40 8 8 8 42 42 43 13 13 16 10 10 23 17 17 17 47 47 48 21 21 24 5 5 23 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 15 7 8 8 11 33 33 24 11 25 26 25 26 26 18 27 28 27 28 28 19 29 30 29 30 30 10 16 16 12 21 21 4 6 6 10 13 13 12 20 20 17 31 32 31 32 32 14 34 35 34 35 35 20 36 36 22 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 16 45 45 23 46 46 47 48 49 48 49 49 24 50 50 23 51 51 117.5289 110.8825 113.27 113.274 129.3277 121.3035 109.3463 118.3206 112.4811 109.7837 113.1146 106.9124 107.461 106.7422 113.6638 106.9713 110.5251 108.6713 110.0401 106.6685 112.8827 110.7166 107.5862 110.0565 108.751 106.6015 118.6117 122.1371 119.2507 119.7476 123.6909 116.5614 126.9346 121.5712 111.4681 122.621 118.2131 119.1659 115.9269 124.7911 119.282 112.0628 108.8757 108.8634 110.0628 110.0471 106.7747 106.8912 109.5702 109.5804 111.0946 111.0931 108.5894 121.1383 118.6687 120.1929 112.3223 109.5485 109.5569 109.4057 109.434 106.3974 109.79 112.5607 110.7411 107.3616 108.0194 108.2063 110.1747 112.1819 110.5996 107.457 108.4067 107.884 121.4116 120.6169 117.9713 120.2904 120.8352 118.8723 110.9605 111.4095 110.9337 107.8722 107.6272 107.8785 118.7444 121.1839 120.0715 123.4604 116.1459 120.3936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 11 11 33 33 9 9 33 33 24 24 12 12 3 3 25 25 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 16 16 4 4 10 10 9 9 21 21 9 9 12 12 5 5 10 10 1 1 12 12 17 17 17 31 31 31 32 32 32 15 15 15 31 31 31 32 32 32 9 9 36 36 14 14 14 37 37 37 38 38 38 10 10 46 46 21 21 50 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 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 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 23 23 23 13 13 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 24 24 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 10 10 16 16 16 16 12 12 12 12 21 21 21 21 13 13 13 13 20 20 20 20 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 12 20 14 34 35 11 25 26 11 25 26 18 27 28 18 27 28 19 29 30 19 29 30 10 16 10 16 2 6 2 6 10 13 23 51 2 4 2 4 2 4 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 12 21 12 21 20 36 20 36 5 13 5 13 23 46 23 46 1 20 1 20 16 45 16 45 1 34 35 1 34 35 1 34 35 22 37 38 22 37 38 22 37 38 13 45 13 45 47 48 49 47 48 49 47 48 49 24 50 24 50 5 51 5 -179.9443 0.0032 -179.8877 59.6384 -59.4098 -86.9031 154.1868 35.0832 144.4569 25.5468 -93.5568 159.2733 39.3275 -76.4245 -72.0889 167.9654 52.2133 -73.736 50.1538 166.2776 158.8649 -77.2454 38.8784 179.8848 -0.3799 -2.0377 177.6976 -0.46 -178.6106 -178.7191 3.1303 -0.2058 179.6883 -0.1931 179.9603 164.5503 -17.1848 -74.8728 103.3921 39.412 -142.323 -177.0809 63.3876 -57.8847 -58.1027 -177.6342 61.0934 58.3555 -61.1761 177.5516 -179.5889 60.7446 -59.7553 56.1587 -63.5079 175.9922 -60.274 -179.9405 59.5596 179.0304 -1.1288 -0.7127 179.1282 -179.2893 0.593 0.4444 -179.6733 -179.6772 0.4296 0.4708 -179.4224 179.805 -0.7219 -0.3495 179.1237 0.1791 -179.7715 -179.923 0.1265 179.6458 -0.2129 -0.4084 179.7329 -179.6875 -60.1925 60.8061 58.3229 177.8178 -61.1835 -57.7261 61.7688 -177.2325 -179.9699 58.2319 -58.13 -58.6611 179.5408 63.1789 58.7478 -63.0503 -179.4122 0.1224 179.9847 -179.7582 0.1042 59.822 -179.9662 -59.7645 -178.2986 -58.0868 62.1149 -62.0879 58.1239 178.3256 -0.0076 179.8229 -179.491 0.3395 0.3024 -179.8572 -179.53 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2221999999998 AuxInfo=1/0/N:22,18,19,17,7,8,14,23,21,16,20,24,15,6,10,9,13,11,12,5,4,3,2,1/E:(2,3)(5,6)/CRV:8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:51OO1NNN2CCCC3C3C3C3C3CCC3CCCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4;s9;s2s4s6;s5s10;s1s12;;s1s14;s9;s14;s7;s8;s13s16;s10;s17;s21;s5s23;s6;s6;s7;s7;s8;s8;s14;s14;s4;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4974999 0.0912628 0.0810824 -9.99705 -9.95406 -9.94418 -9.94337 -9.93741 -9.93258 -9.93209 -9.93066 -9.92769 -9.92348 -9.92320 -9.91357 -9.89755 -9.89423 -9.89049 -9.88988 -9.88665 -9.88203 -9.87524 -0.97326 -0.97234 -0.86809 -0.85632 -0.84287 -0.76748 -0.73892 -0.72184 -0.69968 -0.69028 -0.68712 -0.67307 -0.64774 -0.62365 -0.59107 -0.58238 -0.57349 -0.56854 -0.54901 -0.52626 -0.52198 -0.50873 -0.49598 -0.47469 -0.46075 -0.44959 -0.44795 -0.43732 -0.43606 -0.42051 -0.41123 -0.40781 -0.39941 -0.39322 -0.38666 -0.38434 -0.37747 -0.36957 -0.36830 -0.36662 -0.35882 -0.35195 -0.34977 -0.34467 -0.33843 -0.33435 -0.32584 -0.32189 -0.31921 -0.31775 -0.30951 -0.30627 -0.29919 -0.29895 -0.29005 -0.28809 -0.27714 -0.27026 -0.25291 -0.23768 -0.23027 -0.20746 -0.19204 -0.18364 -0.16731 -0.07495 -0.04521 -0.02854 0.01943 0.04568 0.05113 0.06195 0.07542 0.07937 0.08938 0.09158 0.09241 0.10274 0.10438 0.10861 0.11647 0.12189 0.12294 0.13196 0.13760 0.13902 0.14695 0.14825 0.15098 0.15296 0.15383 0.15597 0.16367 0.16880 0.17313 0.17877 0.18167 0.18409 0.18442 0.18656 0.18773 0.18992 0.19683 0.20087 0.20415 0.20658 0.21509 0.22152 0.22574 0.22967 0.23226 0.24482 0.24555 0.24911 0.25599 0.26029 0.26579 0.26789 0.27360 0.27442 0.27920 0.28532 0.28861 0.29253 0.29681 0.30107 0.30464 0.30997 0.31111 0.31619 0.32648 0.33017 0.33471 0.33737 0.34073 0.34587 0.34914 0.35579 0.35831 0.36197 0.36635 0.37158 0.37732 0.38258 0.38293 0.39350 0.39686 0.39923 0.40303 0.40415 0.41212 0.42348 0.42848 0.43782 0.44551 0.45063 0.45165 0.46275 0.47124 0.47430 0.48816 0.49223 0.50224 0.50430 0.50869 0.53209 0.53635 0.54861 0.57118 0.57575 0.58100 0.60207 0.60735 0.62075 0.62684 0.63209 0.65346 0.66056 0.67233 0.67687 0.69412 0.70858 0.73851 0.74419 0.76490 0.78096 0.79724 0.82058 0.82868 0.84869 0.85929 0.86284 0.86615 0.87382 0.88585 0.89493 0.92030 0.93133 0.94265 0.95055 0.95641 0.96839 0.97113 0.97685 0.98744 0.99721 0.99862 1.00864 1.02792 1.03025 1.03894 1.04812 1.06052 1.08017 1.09043 1.09914 1.11034 1.11150 1.11456 1.12944 1.13316 1.13589 1.14432 1.15248 1.15441 1.17483 1.18627 1.19896 1.19999 1.21677 1.22659 1.26225 1.27498 1.28983 1.32393 1.33755 1.37541 1.40595 1.43006 1.43602 1.47450 1.50524 1.51600 1.53506 1.75898 1.85065 22.28811 22.44784 22.48113 22.50030 22.51291 22.55401 22.55583 22.57916 22.61685 22.61943 22.62565 22.64417 22.65204 22.66303 22.67981 22.69946 22.71573 22.76081 22.81494 31.51531 31.53296 31.55600 41.58109 41.59167 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 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-0.43975 -0.18799 0.55482 0.19126 0.53882 -0.66282 0.11139 0.03939 -0.14122 -0.66972 1.07933 -0.92762 0.76046 -0.96999 -0.10931 0.54021 -0.68704 1.79799 -1.30208 1.36896 -0.62875 0.18512 1.05713 0.06424 0.35428 -0.29837 -1.19510 -0.68261 0.97880 -0.03711 -0.02468 -1.56940 -1.45257 1.23389 -0.70313 0.08390 -0.08762 0.04892 -0.08162 0.00335 -0.04904 -0.00545 -0.00161 -0.05128 -0.06173 0.00854 -0.00322 -0.02907 0.00483 0.00444 -0.00062 0.00689 0.00548 -0.06748 0.01224 -0.02434 0.00390 -0.00021 -0.03262 -0.08239 -0.00277 -0.00259 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 3.2626 1.3495 0.6804 3.5957 -117.5540 -141.1898 -145.2565 13.5532 13.3914 1.4158 17.1128 -6.5230 -10.5898 13.5532 13.3914 1.4158 43.1797 83.4495 -85.1379 -19.2343 21.4990 -65.5864 -22.1316 55.7868 -30.2291 -19.8349 -13505.6389 -1680.6874 -1851.1083 -1034.2401 138.7256 -1168.2785 -397.5276 58.3772 -335.8060 -2572.6638 -2737.2462 -570.3643 -160.6081 26.8049 -376.8829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:22,18,19,17,7,8,14,23,21,16,20,24,15,6,10,9,13,11,12,5,4,3,2,1/E:(2,3)(5,6)/CRV:8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:51OO1NNN2CCCC3C3C3C3C3CCC3CCCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4;s9;s2s4s6;s5s10;s1s12;;s1s14;s9;s14;s7;s8;s13s16;s10;s17;s21;s5s23;s6;s6;s7;s7;s8;s8;s14;s14;s4;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4746411 0.0911697 0.0814224 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= 275 275 275 275 275 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 15485 LenP2D= 47176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.39D-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= 276 276 276 276 276 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1053.04347267672 -1053.20573411286 -0.162261436141 -1053.35169335310 -0.145959240234 -1050.36491949924 2.986773853854 -1053.09976818154 -2.734848682294 -1053.47400017141 -0.374231989877 -1053.50494721099 -0.030947039577 -1053.51355197850 -0.008604767505 -1053.51516244955 -0.001610471053 -1053.51522008086 -0.000057631313 -1053.51522413859 -0.000004057725 -1053.51517736732 0.000046771266 -1053.51518597533 -0.000008608010 -1053.51518436670 0.000001608628 -1053.51518635726 -0.000001990558 -1053.51518638876 -0.000000031501 -1053.51518639141 -0.000000002650 -1053.51518639159 -0.000000000181 -1053.51518639167 -0.000000000079 -1053.51518639169 -0.000000000016 -1053.51518639 20 1.048970075310e+03 -6.462661941806e+03 2.355478708241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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. 1.28361920e+00 5.30939840e-01 2.67685701e-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 8 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 1 1 1 1 -0.006144324 -0.000287297 0.002410998 -0.019853061 -0.046671708 -0.049927735 0.014480754 0.008545769 -0.012869002 -0.001950234 -0.000694619 0.005614784 -0.010119398 -0.007865660 -0.009406311 -0.001596452 -0.000306279 0.006319576 -0.008176127 0.002362582 0.003252082 -0.005537556 0.007907500 0.009567692 0.018047573 0.010035803 0.004264230 0.011072986 -0.000048776 -0.005568567 0.013631024 0.041773755 0.038503313 -0.008767248 -0.001662901 0.001032050 0.000501337 0.010914710 0.019424472 -0.001918961 -0.002388339 -0.003369560 -0.003018844 0.007701307 0.015261286 -0.004490751 -0.010030883 -0.016640224 -0.000744752 -0.001060877 -0.001474024 0.002887716 0.003192218 0.002548901 -0.002694219 -0.005172582 0.000494151 0.006160084 -0.003403480 -0.008113456 0.010439681 -0.005314524 -0.015647814 -0.005563947 -0.002256946 -0.001393292 -0.010202565 0.005496278 0.014782749 0.007105639 0.005982761 0.007537154 -0.002389815 0.000136814 0.002058219 0.000284684 -0.001186510 0.005885747 0.000238705 -0.004175805 0.002939893 0.002296268 -0.002230048 -0.001289551 0.001814005 0.001305755 -0.004091739 -0.002552467 -0.001978357 -0.005483027 0.001373402 -0.001041678 -0.003497984 0.001577364 -0.001825179 -0.003053231 0.006548975 -0.006007783 -0.008888049 -0.001319727 -0.004878449 -0.003204471 -0.002410300 -0.000907674 -0.005476718 -0.000257457 0.003329018 0.006115224 0.000570775 -0.000700067 0.000352900 0.000176665 0.000831187 -0.000521635 0.004205412 0.005168803 0.000214450 0.003594896 -0.002415308 0.002970466 -0.005225747 0.000690529 -0.000691315 0.003740314 -0.004397883 0.003038472 -0.000309272 -0.001707067 -0.004147628 -0.001940144 0.002868824 0.002670982 -0.003281345 -0.002146835 -0.002365356 0.002182648 0.001826686 0.003568352 -0.001175348 0.006241630 0.000432459 -0.005038530 -0.003112484 -0.003166737 0.001290365 -0.002889963 0.005540516 0.002867149 0.002580619 0.003546884 -0.000409829 -0.000126587 -0.000060579 0.049927735 0.009356721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1053.53314299791 -1053.53315841156 -0.000015413645 -1053.53315926362 -0.000000852060 -1053.53363048634 -0.000471222721 -1053.53363691994 -0.000006433601 -1053.53363200446 0.000004915481 -1053.53363749485 -0.000005490397 -1053.53363771399 -0.000000219136 -1053.53363771518 -0.000000001194 -1053.53363771532 -0.000000000136 -1053.53363771539 -0.000000000070 -1053.53363772 11 1.048258265323e+03 -6.438630104069e+03 2.343725422044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782813 -18.732595 -14.029330 -14.017157 -13.992963 -9.997717 -9.959193 -9.947847 -9.946797 -9.941805 -9.936837 -9.936726 -9.936227 -9.933075 -9.927707 -9.925305 -9.916227 -9.903247 -9.899306 -9.898878 -9.898289 -9.894743 -9.890111 -9.881273 -0.962631 -0.944300 -0.867604 -0.860723 -0.846838 -0.765003 -0.735631 -0.719498 -0.703753 -0.696664 -0.684413 -0.672035 -0.650221 -0.627332 -0.590446 -0.580829 -0.577116 -0.571870 -0.553923 -0.531651 -0.520918 -0.504447 -0.497601 -0.472830 -0.463966 -0.448468 -0.448106 -0.441752 -0.433156 -0.420174 -0.413144 -0.404120 -0.401802 -0.392229 -0.388879 -0.387833 -0.377028 -0.372398 -0.368030 -0.363241 -0.359471 -0.354813 -0.350382 -0.345386 -0.338119 -0.335753 -0.330805 -0.327713 -0.326130 -0.319548 -0.315233 -0.306288 -0.302285 -0.299067 -0.291198 -0.290307 -0.280128 -0.270705 -0.250364 -0.236627 -0.229176 -0.210423 -0.195104 -0.187339 -0.169211 -0.079344 -0.047804 -0.034178 0.017898 0.045563 0.048775 0.058095 0.070750 0.072398 0.085644 0.087761 0.089376 0.092898 0.102186 0.108862 0.110175 0.119095 0.122498 0.132359 0.134406 0.136821 0.140862 0.143475 0.146958 0.149600 0.152860 0.153238 0.158641 0.163591 0.166974 0.169953 0.172910 0.178605 0.179106 0.181002 0.183553 0.184356 0.186621 0.190836 0.195982 0.203194 0.209201 0.215043 0.220026 0.225052 0.230102 0.237922 0.241058 0.243129 0.249399 0.255916 0.261819 0.265636 0.270843 0.271833 0.276866 0.281438 0.285731 0.286519 0.293777 0.294936 0.299002 0.300518 0.306402 0.308850 0.314563 0.317751 0.328206 0.335323 0.341575 0.344894 0.347221 0.349989 0.354851 0.359443 0.362406 0.365913 0.370180 0.376424 0.383920 0.388777 0.390559 0.393443 0.397713 0.403642 0.409943 0.418082 0.420606 0.425460 0.429730 0.443564 0.452029 0.456798 0.458542 0.461982 0.472697 0.478882 0.488081 0.494227 0.500681 0.516789 0.523751 0.529501 0.548401 0.567519 0.577869 0.584841 0.599402 0.605343 0.620736 0.629615 0.647399 0.664833 0.674176 0.682255 0.685492 0.708970 0.723633 0.745584 0.756132 0.782758 0.788927 0.818480 0.825724 0.839112 0.852259 0.861950 0.866685 0.879320 0.880581 0.885951 0.909151 0.925113 0.937509 0.944687 0.948438 0.965123 0.968011 0.974565 0.978467 0.987586 1.001772 1.003815 1.022596 1.024934 1.035356 1.042521 1.051383 1.077146 1.081017 1.089309 1.095513 1.098118 1.109687 1.121286 1.123390 1.131560 1.137240 1.150600 1.158102 1.160168 1.185050 1.195416 1.206386 1.210073 1.226121 1.250357 1.263738 1.278927 1.325846 1.350610 1.362430 1.405701 1.417348 1.437907 1.467460 1.500196 1.506876 1.559076 1.721395 1.833473 22.285648 22.436054 22.478849 22.495064 22.496742 22.542396 22.554692 22.576018 22.608126 22.612736 22.614605 22.628965 22.641789 22.644997 22.671056 22.691852 22.713319 22.750969 22.797871 31.521709 31.529924 31.554153 41.565152 41.580926 29.115537 29.117473 22.043610 22.049930 22.045699 15.957439 15.955104 15.955276 15.958613 15.953121 15.956024 15.959138 15.959066 15.955278 15.953077 15.954223 15.954701 15.953913 15.953467 15.956892 15.957012 15.959150 15.956989 15.957723 2.518659 2.427697 1.946251 1.832768 1.919180 1.656968 1.623462 1.461166 1.394800 1.525137 1.657126 1.625482 1.584023 1.596999 1.553709 1.579376 1.388938 1.554763 1.670731 1.424963 1.243543 1.661856 1.257784 1.529358 1.469677 1.272075 1.399315 1.173284 0.941743 1.245025 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1.768021 2.133750 2.169284 1.761719 1.700544 2.119366 2.021435 1.655090 1.885730 1.762536 2.238722 1.857671 1.738344 1.821411 2.018016 2.314323 1.885450 2.177899 2.484680 2.074584 2.379056 2.509360 1.928472 1.688452 1.687316 2.565190 2.945634 2.155099 2.394510 1.967456 2.403688 2.281104 2.537777 3.003433 3.077979 2.407727 2.184235 2.074646 2.066007 2.248953 2.271537 2.324153 2.341840 2.382654 2.115280 2.411056 2.486265 2.514002 2.619892 2.757453 2.871355 2.756245 3.061402 2.766044 2.761359 3.036761 2.707036 2.858977 2.875295 2.956406 2.859402 2.961300 2.794362 2.829364 2.886183 2.888109 2.872992 2.672195 2.427289 2.786357 2.635056 2.637506 2.644128 2.586872 2.789088 2.562081 2.654199 2.706527 2.702273 2.599366 2.658408 2.621293 2.672752 2.948758 2.787159 2.740247 2.774869 2.932346 2.837285 2.971575 2.661157 2.861199 2.927524 2.786362 2.912072 2.884950 3.077797 3.124079 2.958816 3.200915 3.489183 3.972003 3.873020 5.091714 5.360827 57.411205 57.407513 57.407483 57.410448 57.401538 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13232 0.85930 0.94827 0.89778 1.02046 1.23298 1.19024 0.19285 0.38378 0.34386 1.13241 0.85926 0.96781 0.84033 1.29916 1.04191 1.08097 0.40246 0.29727 0.30384 1.15952 0.83079 0.83692 0.77573 1.08685 0.91723 0.97130 0.32612 0.07557 0.15331 1.15914 0.83109 0.81931 0.76532 0.97221 1.08708 1.05796 0.14271 0.35208 0.27867 1.15974 0.83029 0.89049 0.73803 1.16716 0.85758 0.90338 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0.25144 0.51252 0.28505 0.51317 0.28595 0.51752 0.27393 0.51117 0.27570 0.51111 0.27538 0.47241 0.16078 0.51411 0.28399 0.51411 0.28406 0.50482 0.19033 0.51377 0.29341 0.51379 0.29361 0.50848 0.26725 0.51212 0.27717 0.51006 0.26390 0.50877 0.27345 0.51181 0.27121 0.50930 0.27039 0.51640 0.22950 0.51882 0.26341 0.51063 0.27647 0.51128 0.27251 0.51061 0.27638 0.51422 0.25869 0.51655 0.24220 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 O 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 H H H H -0.213036 -0.256542 -0.184017 -0.461425 0.031496 -0.479667 -0.327996 -0.316855 0.372182 0.220050 0.140148 -0.253564 0.275260 -0.380192 -0.292585 -0.402565 -0.341679 -0.678908 -0.667436 -0.354183 -0.268595 -0.688130 -0.209324 -0.377788 0.243140 0.241541 0.232920 0.202428 0.200886 0.208554 0.213124 0.213509 0.366806 0.201902 0.201831 0.304851 0.192826 0.192593 0.224263 0.210716 0.226038 0.217780 0.216986 0.220315 0.254102 0.217772 0.212908 0.216209 0.213012 0.227091 0.241249 0.00000 1.44070313e+00 5.41300795e-01 5.27315570e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6619 1.3758 1.3403 4.1351 -110.2462 -144.0847 -149.3177 9.9914 19.2758 -0.0925 24.3033 -9.5352 -14.7681 9.9914 19.2758 -0.0925 31.7600 141.1425 -69.6778 -20.6246 34.7478 -62.7908 -29.6409 71.0507 -45.4356 -17.6479 -13320.5821 -1271.0975 -2235.4034 -805.9600 75.9167 -890.1655 -251.4883 -13.6058 -213.2258 -2534.4656 -2848.1920 -626.2710 -85.7926 -30.8166 -265.7728 0 -1053.5336377 9.833E-9 4.688E-6 18.0689225,-7.0891818,-10.9797407,7.4283431,14.3311013,-0.0687981 C01 [X(C19H27N3O2)] 1.4407031 0.5413008 0.5273156 @ 0.000006316 -0.000012337 0.000012737 0.000000088 0.000003610 0.000002301 0.000004072 0.000000654 0.000003522 0.000002034 0.000000033 0.000009070 0.000000976 0.000001607 0.000000935 -0.000000713 0.000006461 -0.000009329 -0.000003694 -0.000007704 0.000009600 -0.000019993 0.000007981 -0.000002438 -0.000004373 0.000003023 0.000004128 0.000001004 -0.000002602 -0.000000168 0.000017272 -0.000008192 -0.000006830 0.000002764 0.000005631 -0.000004132 -0.000004601 0.000011597 -0.000004152 0.000002621 -0.000001132 0.000003613 -0.000009329 0.000004158 -0.000013122 -0.000002709 0.000000708 0.000000023 -0.000000310 -0.000000473 0.000001103 0.000003986 0.000002695 -0.000008123 0.000001865 -0.000000037 -0.000001835 0.000003974 -0.000004605 0.000001773 -0.000000233 0.000002001 0.000000526 0.000002525 -0.000001487 0.000000879 0.000000214 0.000002792 -0.000003322 -0.000002246 0.000002782 -0.000002881 -0.000000171 -0.000007809 0.000004697 -0.000002033 -0.000000509 0.000003059 0.000000167 -0.000002241 -0.000003602 0.000003786 0.000004029 -0.000006897 0.000002643 -0.000003821 -0.000006475 -0.000000993 -0.000008404 -0.000002425 0.000003840 0.000000594 0.000001031 -0.000005568 -0.000000539 0.000001214 -0.000006603 0.000002021 0.000002644 -0.000000548 -0.000001655 0.000006845 0.000001482 -0.000004217 0.000000661 -0.000000332 -0.000003796 0.000001738 0.000000140 -0.000003257 0.000001088 0.000000612 -0.000002920 0.000001586 -0.000001459 -0.000000500 -0.000004063 -0.000004507 0.000009040 -0.000004911 -0.000000540 0.000000960 -0.000000690 0.000000441 0.000002063 0.000003583 0.000005566 -0.000000212 0.000007669 -0.000000833 0.000003321 -0.000000150 0.000002893 -0.000004006 0.000001772 0.000000632 0.000000621 -0.000003453 -0.000000235 -0.000001803 0.000000011 0.000000315 -0.000002352 0.000001691 0.000000257 -0.000000825 0.000001743 -0.000000870 0.000004829 -0.000001543 0.000000409 0.000004225 -0.000000699 302.2221999999998 AuxInfo=1/0/N:22,18,19,17,7,8,14,23,21,16,20,24,15,6,10,9,13,11,12,5,4,3,2,1/E:(2,3)(5,6)/CRV:8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:51OO1NNN2CCCC3C3C3C3C3CCC3CCCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4;s9;s2s4s6;s5s10;s1s12;;s1s14;s9;s14;s7;s8;s13s16;s10;s17;s21;s5s23;s6;s6;s7;s7;s8;s8;s14;s14;s4;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000209278 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H27N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2221999999998 0 1 AuxInfo=1/0/N:22,18,19,17,7,8,14,23,21,16,20,24,15,6,10,9,13,11,12,5,4,3,2,1/E:(2,3)(5,6)/CRV:8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:51OO1NNN2CCCC3C3C3C3C3CCC3CCCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4;s9;s2s4s6;s5s10;s1s12;;s1s14;s9;s14;s7;s8;s13s16;s10;s17;s21;s5s23;s6;s6;s7;s7;s8;s8;s14;s14;s4;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4106.inp" -scrdir="/scratch/" chk=000209278-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 000209278 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 16 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 1 1 1 1 15.9949146 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 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 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 (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| 0.000206 0.000059 0.110705 0.024195 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.752809e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1993.1127581336 294 684 294 89 89 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 51 51 51 1.00e+00 60 F C19H27N3O2 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 0 302.2221999999998 AuxInfo=1/0/N:22,18,19,17,7,8,14,23,21,16,20,24,15,6,10,9,13,11,12,5,4,3,2,1/E:(2,3)(5,6)/CRV:8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:51OO1NNN2CCCC3C3C3C3C3CCC3CCCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4;s9;s2s4s6;s5s10;s1s12;;s1s14;s9;s14;s7;s8;s13s16;s10;s17;s21;s5s23;s6;s6;s7;s7;s8;s8;s14;s14;s4;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4746411 0.0911697 0.0814224 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= 19701 NPrTT= 99375 LenC2= 15485 LenP2D= 47176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.39D-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= 274 276 276 276 276 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1053.07971420480 -1053.22994550110 -0.150231296296 -1053.33190817710 -0.101962676004 -1050.47290416366 2.859004013444 -1053.10517075479 -2.632266591135 -1053.47867722316 -0.373506468374 -1053.51637031893 -0.037693095770 -1053.53096384919 -0.014593530253 -1053.53350921144 -0.002545362249 -1053.53361234828 -0.000103136844 -1053.53362007882 -0.000007730539 -1053.53362442533 -0.000004346510 -1053.53363273295 -0.000008307619 -1053.53363040014 0.000002332806 -1053.53363337755 -0.000002977410 -1053.53363345650 -0.000000078943 -1053.53363346012 -0.000000003627 -1053.53363346041 -0.000000000283 -1053.53363346048 -0.000000000076 -1053.53363346048 0.000000000002 -1053.53363346 20 1.048258221382e+03 -6.438629808693e+03 2.343725195717e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523288 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= 660000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 6.99D+02 1.77D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 3.52D+02 3.58D+00. 153 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.13D+00 1.10D-01. 153 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 5.10D-04 1.96D-03. 88 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 5.13D-08 1.66D-05. 9 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 4.82D-12 2.26D-07. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 2.33D-15 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 711 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.519 4.889 268.479 3.498 -1.965 149.760 556.583 21.576 573.899 8.286 -8.438 234.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7027.900S 2017-11-12T13:34:53.000+01:00 -18.78281 -18.73260 -14.02932 -14.01715 -13.99296 -9.99771 -9.95919 -9.94785 -9.94680 -9.94181 -9.93684 -9.93673 -9.93622 -9.93308 -9.92770 -9.92531 -9.91623 -9.90326 -9.89932 -9.89888 -9.89829 -9.89475 -9.89011 -9.88127 -0.96263 -0.94430 -0.86760 -0.86072 -0.84684 -0.76500 -0.73563 -0.71950 -0.70376 -0.69667 -0.68442 -0.67204 -0.65022 -0.62733 -0.59045 -0.58083 -0.57712 -0.57187 -0.55392 -0.53165 -0.52092 -0.50445 -0.49760 -0.47283 -0.46397 -0.44847 -0.44811 -0.44175 -0.43316 -0.42017 -0.41315 -0.40412 -0.40180 -0.39223 -0.38888 -0.38783 -0.37703 -0.37240 -0.36803 -0.36324 -0.35947 -0.35481 -0.35038 -0.34539 -0.33812 -0.33575 -0.33081 -0.32772 -0.32613 -0.31955 -0.31523 -0.30629 -0.30229 -0.29907 -0.29120 -0.29031 -0.28013 -0.27071 -0.25037 -0.23663 -0.22918 -0.21042 -0.19510 -0.18734 -0.16921 -0.07935 -0.04781 -0.03419 0.01789 0.04556 0.04876 0.05809 0.07075 0.07239 0.08564 0.08776 0.08937 0.09289 0.10217 0.10884 0.11016 0.11908 0.12249 0.13236 0.13440 0.13682 0.14085 0.14347 0.14695 0.14959 0.15285 0.15324 0.15863 0.16358 0.16697 0.16995 0.17291 0.17860 0.17911 0.18099 0.18356 0.18436 0.18662 0.19083 0.19598 0.20319 0.20919 0.21501 0.22001 0.22505 0.23009 0.23791 0.24105 0.24310 0.24938 0.25589 0.26177 0.26561 0.27083 0.27180 0.27683 0.28140 0.28570 0.28649 0.29378 0.29495 0.29897 0.30048 0.30640 0.30884 0.31457 0.31775 0.32820 0.33534 0.34154 0.34488 0.34721 0.34997 0.35487 0.35943 0.36239 0.36590 0.37017 0.37640 0.38389 0.38879 0.39055 0.39345 0.39768 0.40362 0.40992 0.41808 0.42060 0.42544 0.42971 0.44356 0.45204 0.45679 0.45855 0.46197 0.47271 0.47888 0.48808 0.49424 0.50068 0.51680 0.52375 0.52949 0.54845 0.56756 0.57789 0.58484 0.59940 0.60537 0.62075 0.62962 0.64738 0.66484 0.67418 0.68226 0.68550 0.70899 0.72367 0.74557 0.75615 0.78279 0.78891 0.81848 0.82570 0.83913 0.85227 0.86195 0.86666 0.87931 0.88056 0.88596 0.90915 0.92510 0.93750 0.94469 0.94843 0.96508 0.96800 0.97458 0.97847 0.98757 1.00176 1.00381 1.02256 1.02494 1.03536 1.04250 1.05138 1.07716 1.08101 1.08928 1.09551 1.09812 1.10967 1.12126 1.12339 1.13153 1.13724 1.15059 1.15815 1.16015 1.18501 1.19537 1.20637 1.21006 1.22613 1.25036 1.26372 1.27892 1.32584 1.35057 1.36243 1.40568 1.41735 1.43789 1.46744 1.50016 1.50690 1.55905 1.72139 1.83351 22.28564 22.43605 22.47885 22.49507 22.49674 22.54240 22.55469 22.57602 22.60812 22.61274 22.61461 22.62897 22.64179 22.64500 22.67106 22.69185 22.71331 22.75096 22.79787 31.52171 31.52993 31.55415 41.56514 41.58093 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 O 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 H H H H -0.213075 -0.256517 -0.183950 -0.461419 0.031534 -0.479608 -0.327963 -0.317134 0.371989 0.219989 0.140123 -0.253375 0.275567 -0.380184 -0.292647 -0.402637 -0.341684 -0.678998 -0.667384 -0.354389 -0.268807 -0.688128 -0.209334 -0.377781 0.243160 0.241522 0.232918 0.202432 0.200911 0.208618 0.213123 0.213504 0.366839 0.201923 0.201820 0.304944 0.192831 0.192600 0.224278 0.210735 0.226083 0.217786 0.216998 0.220307 0.254131 0.217883 0.212907 0.216209 0.213014 0.227107 0.241231 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 O O N N N C C C C C C C C C C C C C C C C C C C -0.213075 -0.256517 -0.183950 -0.094580 0.031534 0.005074 0.107386 0.092395 0.371989 0.219989 0.140123 -0.253375 0.275567 0.046443 0.111096 -0.097693 0.043747 -0.017902 -0.012294 -0.100257 -0.050925 -0.045999 0.017773 -0.136550 0.00000 -1.51247396e+00 5.79786172e-01 1.52183384e-01 3.48518764e+02 4.88889088e+00 2.68478890e+02 3.49763699e+00 -1.96470302e+00 1.49759791e+02 -9.8459 -3.8969 -0.0010 -0.0005 0.0004 0.7951 13.7219 28.7948 34.6994 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5922 28.6907 34.6968 38.1766 48.7522 53.0332 64.4741 79.1011 90.7350 93.2847 99.7092 128.5173 137.0802 139.7446 175.4410 182.2626 200.6767 218.4600 226.2413 235.7832 247.6816 255.2014 274.0924 295.0499 328.8352 358.8764 387.0529 400.2883 422.8778 430.4579 448.6925 463.1757 470.1496 495.9813 518.5055 526.3005 572.7884 600.3432 621.1172 639.6486 666.2511 712.8937 741.4547 753.7646 785.1895 789.8470 796.3004 805.7981 811.8126 831.6364 834.3294 844.7864 877.6947 894.5112 903.6281 907.1898 929.4992 938.5516 939.3267 973.1087 975.4239 986.9309 994.5508 1021.8874 1038.2166 1056.4887 1064.6568 1074.1644 1076.2303 1084.4489 1089.2559 1110.9433 1124.5576 1144.0633 1153.1757 1160.3318 1188.0922 1197.3278 1205.1449 1212.9092 1233.9895 1244.3991 1253.4623 1274.5402 1276.9095 1281.3941 1283.0230 1285.7820 1289.0143 1325.0847 1336.1914 1346.8210 1362.0331 1370.1739 1373.4205 1378.0409 1391.8568 1393.3288 1395.7007 1397.7447 1400.1186 1449.0129 1454.4346 1467.6167 1469.0067 1470.7776 1471.8358 1475.4120 1477.8350 1479.7179 1480.6859 1484.4454 1486.7634 1490.8923 1492.5239 1527.7762 1564.8581 1596.9997 1602.6169 1624.6983 2895.3030 2901.1097 2940.3850 2957.5391 2965.0056 2975.6637 2984.7980 2985.9104 2997.8954 2998.5140 3009.0428 3029.0293 3046.1045 3048.3361 3061.3890 3074.9719 3075.4675 3080.7834 3082.7468 3085.0395 3088.2450 3117.9500 3123.3573 3161.3291 3161.6486 3182.3973 3262.0942 4.2500 3.5477 3.6337 3.4074 1.8472 3.4755 3.4590 4.0607 2.3439 2.6700 3.3415 3.1486 4.1521 2.1581 3.7525 3.0439 2.3096 1.5979 3.4708 1.1360 2.0418 6.1626 2.4922 1.9375 2.5408 3.9046 5.6259 3.3734 3.9258 3.3854 2.7943 5.2441 3.4289 6.4458 3.9838 5.4261 3.7849 5.5428 2.9015 6.0554 4.2248 6.8595 1.0760 2.7303 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1.1049 2.0540 0.3485 0.9140 1.0860 0.5602 0.4291 0.5775 0.4560 1.6908 1.1891 0.7556 0.6575 1.7120 0.9000 0.8659 0.6962 1.1157 0.8963 0.7537 0.7693 1.0836 1.3675 2.3326 2.1402 1.9396 1.9078 1.4867 1.7045 1.5169 1.4980 1.3831 1.9412 1.1157 1.3427 1.1913 1.9225 1.5554 1.7882 1.1903 1.7977 1.3328 2.2250 1.2798 1.3318 1.1668 1.8142 1.0359 1.1568 1.4353 5.7666 1.5529 1.4741 1.5975 1.8017 2.2063 1.4151 1.4199 1.5534 2.1273 3.3451 1.3400 3.1999 1.4178 1.3796 1.3590 1.3958 1.4005 1.3430 1.4559 1.4412 1.3854 2.0281 1.4681 1.6786 3.5768 8.0606 9.7590 9.8037 9.5498 5.2914 5.3089 5.3730 5.4947 5.4847 5.4050 5.4375 5.4419 5.6119 5.8565 5.8744 5.8937 5.9594 5.9833 6.0954 6.1369 6.1275 6.1445 6.1480 6.1694 6.1840 6.2288 6.2717 6.4558 6.4290 6.5341 6.7458 1.0610 0.0107 0.3503 0.5929 0.4318 0.5317 2.0522 2.4145 1.3459 0.1282 4.7672 1.1652 1.7991 3.9614 1.0795 2.2002 2.1043 0.8105 1.2116 0.0074 1.4783 2.7638 7.9546 1.4565 0.2972 0.6386 0.1007 1.2611 0.4452 0.4610 1.8736 43.2327 0.8802 3.8951 10.7560 0.7250 1.2396 13.6531 0.6030 4.8391 1.2375 27.6944 11.0409 11.2791 11.8197 39.4448 3.4649 1.6791 2.6627 2.4257 1.3038 48.8271 28.4178 14.1819 18.2499 23.3263 8.6972 8.3664 5.9919 8.5747 0.6750 8.5799 17.3496 6.9391 0.6703 8.6963 77.7134 146.4993 79.2203 0.4321 5.5822 17.7321 5.6975 1.8791 8.6978 12.0004 20.9879 47.8526 6.0821 0.0359 34.7758 23.7636 199.4875 13.5730 14.4237 1.0085 0.5574 0.0465 15.7789 1.2479 14.7975 0.8360 5.1107 8.5096 81.1628 35.2388 1.1996 17.2580 16.5431 7.2565 33.1510 9.7238 16.8440 65.1252 9.8387 3.0254 15.4243 81.0195 12.3659 62.5955 56.7053 14.4784 171.0424 4.1977 78.9162 560.4915 21.7102 11.0072 10.9538 244.2825 22.6549 177.9408 35.6345 58.1552 37.5590 39.4845 22.7968 17.4866 28.8370 29.1167 6.9921 9.3793 4.5491 14.8250 10.7652 103.0526 52.1731 23.3489 53.4483 77.7996 40.1353 9.8011 28.5238 47.1844 2.8595 6.8472 298.1115 8 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 1 1 1 1 0.00 0.01 -0.05 0.00 0.00 -0.10 0.01 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