Gaussian 09 GINC-KIMIK2065 CBGUSER 000215783 EM64L-G09RevD.01 23-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 300.2294999999998 0 1 AuxInfo=1/0/N:18,16,17,23,22,13,14,21,20,11,10,6,7,8,9,12,19,15,24,5,4,2,3,1/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,24.1/rA:48O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2;s4s10;s3;s12;s12;s4;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s1s5s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s14;s16;s17;s18;s20;s21;s22;s23;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7867.inp" -scrdir="/scratch/" chk=000215783.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000215783 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 6 7 10 8 9 12 11 15 37 24 47 48 8 25 26 9 27 28 29 30 31 32 11 33 34 35 36 13 14 16 38 17 39 19 20 18 40 18 41 42 21 24 22 43 23 44 23 45 46 1.2351 1.4995 1.4997 1.4966 1.4963 1.4962 1.4244 1.4766 1.3803 1.0389 1.3956 1.0019 1.0087 1.5422 1.1122 1.1117 1.542 1.1107 1.1127 1.1133 1.1139 1.1138 1.1132 1.5476 1.1108 1.1119 1.1155 1.1127 1.415 1.4151 1.3934 1.0879 1.3933 1.088 1.4312 1.431 1.3982 1.0899 1.3983 1.09 1.0853 1.41 1.4747 1.3789 1.0869 1.3844 1.0923 1.4105 1.0914 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 8 8 9 11 11 15 24 24 47 2 2 2 8 8 25 2 2 2 9 9 27 3 3 3 6 6 29 3 3 3 7 7 31 2 2 2 11 11 33 4 4 4 10 10 35 3 3 13 12 12 16 12 12 17 4 4 19 13 13 18 14 14 18 16 16 17 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 1 1 5 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 10 10 9 12 12 15 37 37 47 48 48 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 13 14 14 16 38 38 17 39 39 19 20 20 18 40 40 18 41 41 17 42 42 21 24 24 22 43 43 23 44 44 23 45 45 22 46 46 5 19 19 109.5204 111.3538 111.2312 110.3664 117.5173 117.5221 123.541 115.93 118.7908 123.8329 118.9569 116.8987 109.284 112.9208 108.3542 109.7082 108.9556 107.5285 109.2921 108.4744 112.8704 109.124 109.6399 107.3596 109.4248 111.4656 109.4702 109.9327 109.0419 107.456 109.2755 109.4789 111.4785 109.1087 109.9876 107.4673 107.0487 113.8486 110.4759 110.4462 109.2209 105.7685 111.0554 108.2576 110.8532 109.8092 110.7099 105.9976 120.54 120.5058 118.6912 120.1909 120.3403 119.4621 120.1938 120.3273 119.4721 120.3794 120.7596 118.8254 120.8589 119.4134 119.7276 120.8567 119.4177 119.7255 119.2066 120.4014 120.3919 118.51 120.2488 121.2305 120.5511 119.344 120.1041 121.9914 119.3 118.7061 120.7701 120.063 119.1662 119.3423 120.8127 119.8448 116.6924 124.1604 119.1472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 15 15 15 37 37 37 11 11 37 37 47 47 48 48 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 33 33 33 34 34 34 3 3 14 14 3 3 13 13 12 12 38 38 12 12 39 39 4 4 20 20 4 4 19 19 13 13 40 40 14 14 41 41 15 15 24 24 15 15 21 21 15 15 43 43 19 19 44 44 20 20 45 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 11 11 11 11 11 11 15 15 15 15 24 24 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 23 8 25 26 8 25 26 9 27 28 9 27 28 11 33 34 11 33 34 6 29 30 6 29 30 7 31 32 7 31 32 13 14 13 14 10 35 36 10 35 36 19 20 19 20 1 19 1 19 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 4 35 36 4 35 36 4 35 36 16 38 16 38 17 39 17 39 18 40 18 40 18 41 18 41 21 24 21 24 22 43 22 43 17 42 17 42 16 42 16 42 23 44 23 44 1 5 1 5 23 45 23 45 22 46 22 46 21 46 21 46 60.4956 -61.9058 179.0941 -176.059 61.5395 -57.4605 -60.6821 -179.558 61.6033 175.8003 56.9245 -61.9143 146.7707 -90.8813 27.9497 -90.7641 31.5838 150.4149 59.3369 -62.4729 178.783 -162.1447 76.0456 -42.6985 -59.4272 -178.8698 62.3586 162.0565 42.6139 -76.1577 -160.637 25.3302 -25.081 160.8862 -82.1144 157.2626 41.3999 82.645 -37.9779 -153.8406 173.4814 -8.7133 9.1311 -173.0636 174.5992 -5.373 1.216 -178.7561 -59.4671 63.2601 -179.1769 64.839 -172.4339 -54.8708 -177.6902 -54.9631 62.6 59.7414 179.4126 -62.9395 178.2129 -62.1159 55.532 -64.4615 55.2097 172.8577 -177.1821 -57.4802 59.2216 58.3693 178.0711 -65.2271 -57.5513 62.1505 178.8523 -173.7579 5.2942 0.3816 179.4338 173.7609 -5.288 -0.3808 -179.4296 -0.3538 179.7429 -179.4143 0.6824 0.3521 -179.7422 179.409 -0.6853 178.9069 -2.2691 1.0595 179.8835 -178.2595 1.4158 -0.4206 179.2547 0.3139 -179.7917 -179.7832 0.1113 -0.313 179.7926 179.7816 -0.1129 -0.9194 178.4979 -179.7313 -0.314 -13.3485 166.6214 165.443 -14.5871 -0.4043 179.8902 179.9228 0.2174 0.1068 179.9202 -179.3139 0.4995 0.5712 -179.2441 -179.7208 0.464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 288 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 14302 LenP2D= 44093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.58D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00142 0.00274 0.00343 0.00491 0.00562 0.00600 0.00738 0.00869 0.01113 0.01474 0.01609 0.01626 0.01744 0.01814 0.01847 0.01903 0.01967 0.01984 0.02013 0.02057 0.02082 0.02088 0.02113 0.02121 0.02125 0.02137 0.02151 0.02158 0.02161 0.02221 0.02559 0.03978 0.04091 0.04249 0.04336 0.04374 0.04767 0.05210 0.05334 0.05425 0.05542 0.05998 0.06041 0.06085 0.07825 0.08225 0.08872 0.08952 0.09026 0.09161 0.09182 0.09465 0.09836 0.12558 0.12747 0.12892 0.13652 0.14993 0.15402 0.15795 0.15950 0.15992 0.15999 0.16001 0.16006 0.16042 0.16081 0.16107 0.16538 0.16741 0.17995 0.20847 0.21632 0.21668 0.21882 0.22051 0.22079 0.22344 0.22586 0.23236 0.23584 0.24278 0.24674 0.25620 0.27039 0.27402 0.28267 0.29516 0.30649 0.30760 0.31393 0.32037 0.32081 0.32171 0.32227 0.32282 0.32323 0.32378 0.32382 0.32409 0.32441 0.32537 0.32619 0.33112 0.33635 0.34513 0.34686 0.34819 0.34837 0.34936 0.34972 0.35182 0.35341 0.35369 0.35479 0.36744 0.39098 0.39665 0.39745 0.40491 0.41567 0.43128 0.43322 0.44394 0.45341 0.45845 0.46108 0.46383 0.46947 0.47166 0.47837 0.48731 0.50866 0.51105 0.55411 0.73537 0.75436 RFO step: Lambda=-1.55267094D-09. 1 2 0.00037228 0.00000007 0.00000005 0.00000003 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 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 2.43771 2.80365 2.80196 2.79998 2.80057 2.78698 2.68097 2.76476 2.60775 1.96244 2.61843 1.91923 1.92504 2.90428 2.11604 2.08923 2.91069 2.08812 2.11779 2.10555 2.07973 2.08582 2.10719 2.93477 2.11321 2.08948 2.08617 2.09236 2.70021 2.70182 2.66749 2.06690 2.66077 2.06848 2.74648 2.71298 2.66865 2.07218 2.67487 2.07203 2.06898 2.69000 2.81283 2.64700 2.06690 2.65337 2.07251 2.68298 2.07164 2.06756 1.90673 1.97108 1.97664 1.96543 2.09315 2.08828 2.18818 2.10825 1.98658 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-0.00022 -0.00023 -0.00024 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00004 -0.00003 -0.00005 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00004 0.00002 0.00004 0.00006 0.00003 0.00006 -0.00003 -0.00004 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00005 -0.00002 0.00005 0.00010 0.00007 0.00013 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00002 2.43769 2.80362 2.80196 2.79999 2.80056 2.78700 2.68098 2.76476 2.60775 1.96242 2.61842 1.91923 1.92504 2.90429 2.11605 2.08923 2.91067 2.08811 2.11780 2.10555 2.07972 2.08581 2.10719 2.93477 2.11321 2.08947 2.08617 2.09236 2.70021 2.70181 2.66748 2.06690 2.66078 2.06847 2.74647 2.71299 2.66866 2.07218 2.67486 2.07203 2.06898 2.68999 2.81286 2.64700 2.06690 2.65338 2.07251 2.68298 2.07164 2.06756 1.90671 1.97111 1.97664 1.96546 2.09314 2.08826 2.18820 2.10823 1.98659 2.16005 2.03918 2.08228 1.92330 1.94785 1.89820 1.90264 1.90242 1.88863 1.94237 1.91177 1.93597 1.89022 1.89777 1.88423 1.94112 1.92093 1.92105 1.89439 1.90298 1.88216 1.93487 1.90447 1.94527 1.88434 1.90379 1.88956 1.95278 1.95879 1.88995 1.91333 1.88196 1.86308 1.96985 1.89206 1.92373 1.88437 1.92928 1.86045 2.12472 2.10805 2.04991 2.11088 2.10290 2.06912 2.11263 2.09884 2.07123 2.10222 2.12069 2.06022 2.11300 2.07653 2.09356 2.11243 2.07721 2.09346 2.06743 2.10851 2.10724 2.07109 2.09153 2.12056 2.11797 2.08484 2.08034 2.13686 2.09348 2.05271 2.10879 2.08257 2.09175 2.07115 2.10523 2.10677 2.06074 2.14482 2.07760 1.04019 -1.07633 3.12458 -3.02644 1.14023 -0.94205 -1.03432 -3.12396 1.08101 3.03544 0.94580 -1.13241 2.73976 -1.38401 0.66804 -1.36441 0.79501 2.84706 0.93365 -1.16642 3.04459 -2.74718 1.43594 -0.63624 -0.91355 -2.98662 1.21068 2.76561 0.69253 -1.39335 -2.49805 0.67855 0.06666 -3.03993 -1.44307 2.75362 0.72346 1.67706 -0.40944 -2.43960 -3.11671 0.01376 0.04503 -3.10768 3.06631 -0.06892 -0.01263 3.13533 -0.99260 1.12308 -3.11412 1.15066 -3.01684 -0.97086 -3.07443 -0.95875 1.08724 0.96822 3.05341 -1.18015 3.07060 -1.12739 0.92224 -1.16930 0.91589 2.96552 -3.11256 -1.02163 1.00715 0.98586 3.07680 -1.17761 -1.03611 1.05483 3.08360 -3.09475 0.07317 0.01296 -3.10231 3.10411 -0.00379 -0.00393 -3.11184 -0.01304 -3.13956 3.10273 -0.02379 -0.00528 -3.13326 3.10314 -0.02484 -3.12857 0.01418 0.02377 -3.11667 -3.13956 0.01176 -0.00883 -3.14070 0.00356 -3.13614 3.12993 -0.00977 0.00553 -3.13796 3.13338 -0.01010 -0.02147 3.10145 3.11894 -0.04132 -0.09371 3.04119 3.04907 -0.09921 -0.00968 -3.13864 3.12221 -0.00675 0.00316 3.13694 -3.12018 0.01360 0.01271 -3.12106 -3.14157 0.00784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001817 0.000372 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.256602e-09 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 6 7 10 8 9 12 11 15 37 24 47 48 8 25 26 9 27 28 29 30 31 32 11 33 34 35 36 13 14 16 38 17 39 19 20 18 40 18 41 42 21 24 22 43 23 44 23 45 46 1.29 1.4836 1.4827 1.4817 1.482 1.4748 1.4187 1.463 1.38 1.0385 1.3856 1.0156 1.0187 1.5369 1.1198 1.1056 1.5403 1.105 1.1207 1.1142 1.1005 1.1038 1.1151 1.553 1.1183 1.1057 1.104 1.1072 1.4289 1.4297 1.4116 1.0938 1.408 1.0946 1.4534 1.4356 1.4122 1.0966 1.4155 1.0965 1.0949 1.4235 1.4885 1.4007 1.0938 1.4041 1.0967 1.4198 1.0963 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 8 8 9 11 11 15 24 24 47 2 2 2 8 8 25 2 2 2 9 9 27 3 3 3 6 6 29 3 3 3 7 7 31 2 2 2 11 11 33 4 4 4 10 10 35 3 3 13 12 12 16 12 12 17 4 4 19 13 13 18 14 14 18 16 16 17 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 1 1 5 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 10 10 9 12 12 15 37 37 47 48 48 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 13 14 14 16 38 38 17 39 39 19 20 20 18 40 40 18 41 41 17 42 42 21 24 24 22 43 43 23 44 44 23 45 45 22 46 46 5 19 19 109.2473 112.9345 113.2533 112.611 119.9285 119.6494 125.3734 120.7938 113.8226 123.7625 116.8363 119.3053 110.1968 111.6036 108.7584 109.014 109.0011 108.21 111.2895 109.5364 110.9235 108.3012 108.7344 107.9587 111.217 110.061 110.068 108.5397 109.0353 107.8392 110.8592 109.118 111.4569 107.9655 109.078 108.2634 111.8873 112.231 108.2859 109.6249 107.8271 106.7466 112.8631 108.4081 110.2203 107.9668 110.5408 106.5957 121.7381 120.7812 117.4518 120.9438 120.4866 118.5529 121.0447 120.2528 118.675 120.4479 121.5071 118.042 121.0658 118.9768 119.9519 121.0333 119.0162 119.9459 118.4558 120.8084 120.7357 118.6647 119.8362 121.499 121.3503 119.4533 119.1942 122.4328 119.9468 117.6121 120.8256 119.322 119.8484 118.6682 120.6209 120.7094 118.0707 122.8891 119.0391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 15 15 15 37 37 37 11 11 37 37 47 47 48 48 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 33 33 33 34 34 34 3 3 14 14 3 3 13 13 12 12 38 38 12 12 39 39 4 4 20 20 4 4 19 19 13 13 40 40 14 14 41 41 15 15 24 24 15 15 21 21 15 15 43 43 19 19 44 44 20 20 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 11 11 11 11 11 11 15 15 15 15 24 24 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 8 25 26 8 25 26 9 27 28 9 27 28 11 33 34 11 33 34 6 29 30 6 29 30 7 31 32 7 31 32 13 14 13 14 10 35 36 10 35 36 19 20 19 20 1 19 1 19 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 4 35 36 4 35 36 4 35 36 16 38 16 38 17 39 17 39 18 40 18 40 18 41 18 41 21 24 21 24 22 43 22 43 17 42 17 42 16 42 16 42 23 44 23 44 1 5 1 5 23 45 23 45 22 46 22 46 21 46 21 59.5966 -61.6718 179.0235 -173.4042 65.3274 -53.9773 -59.2602 -178.9871 61.9397 173.9216 54.1947 -64.8786 156.9854 -79.2889 38.2852 -78.1663 45.5595 163.1335 53.4993 -66.8241 174.45 -157.3967 82.28 -36.4459 -52.3472 -171.126 69.3611 158.4533 39.6745 -79.8384 -143.1087 38.8977 3.8375 -174.156 -82.6833 157.7687 41.4493 96.0803 -23.4677 -139.7871 -178.5768 0.7857 2.5842 -178.0533 175.6827 -3.9499 -0.7234 179.6441 -56.8734 64.3448 -178.4285 65.9269 -172.8549 -55.6282 -176.1526 -54.9344 62.2923 55.4759 174.9484 -67.6167 175.9333 -64.5941 52.8407 -66.9954 52.4771 169.912 -178.3241 -58.5216 57.7195 56.4972 176.2997 -67.4591 -59.3523 60.4502 176.6914 -177.3163 4.193 0.7412 -177.7495 177.8532 -0.2151 -0.2239 -178.2922 -0.747 -179.8832 177.7723 -1.3639 -0.3034 -179.5224 177.7947 -1.4243 -179.256 0.8088 1.3598 -178.5754 -179.8819 0.6763 -0.5045 -179.9464 0.2047 -179.687 179.3325 -0.5592 0.3164 -179.7918 179.5282 -0.58 -1.2292 177.6998 178.7048 -2.3661 -5.3719 174.242 174.6948 -5.6913 -0.5546 -179.8308 178.8887 -0.3875 0.1813 179.7336 -178.7714 0.7809 0.7275 -178.8243 -180.0001 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2294999999998 AuxInfo=1/0/N:18,16,17,23,22,13,14,21,20,11,10,6,7,8,9,12,19,15,24,5,4,2,3,1/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,24.1/rA:48O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2;s4s10;s3;s12;s12;s4;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s1s5s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s14;s16;s17;s18;s20;s21;s22;s23;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.979027 0.000000 8.850216 2.896830 0.000000 2.657778 3.770878 6.638927 0.000000 2.240899 7.850233 10.704595 4.246093 0.000000 6.700062 1.499494 2.480368 4.878517 8.680416 0.000000 6.958179 1.499727 2.477842 4.520378 8.597688 2.449596 0.000000 8.104825 2.480783 1.496315 6.156769 10.114973 1.542200 2.896559 0.000000 8.318868 2.480935 1.496221 5.874954 10.042762 2.898709 1.542003 2.456818 0.000000 4.597269 1.496632 4.302180 2.493443 6.405096 2.474414 2.472798 3.825196 3.823959 0.000000 3.985676 2.448068 5.273118 1.476582 5.718499 3.718628 3.227362 4.841099 4.472317 1.547581 0.000000 10.262807 4.304627 1.424442 8.040793 12.127402 3.784648 3.782475 2.497497 2.497479 5.725728 6.650751 0.000000 11.128466 5.171026 2.465662 8.747687 12.877613 4.945853 4.298783 3.785968 2.890141 6.559944 7.349228 1.414960 0.000000 10.970642 5.170916 2.465325 8.937682 12.932996 4.299653 4.942905 2.890461 3.786365 6.560167 7.577565 1.415057 2.434546 0.000000 2.908896 4.608402 7.342643 1.380338 3.770197 5.755120 5.026559 7.064430 6.482077 3.281324 2.517529 8.737210 9.317285 9.727263 0.000000 12.501217 6.530983 3.735774 10.137344 14.265218 6.188445 5.689105 4.922516 4.278627 7.929784 8.733443 2.434464 1.393392 2.795282 10.708101 0.000000 12.362105 6.530782 3.735464 10.300115 14.314647 5.690010 6.185673 4.278621 4.922828 7.929849 8.924561 2.434462 2.795323 1.393251 11.063302 2.412100 0.000000 13.079569 7.125846 4.242722 10.853102 14.945684 6.513325 6.511433 5.133441 5.133607 8.544487 9.449697 2.822213 2.427963 2.427944 11.519654 1.398175 1.398324 0.000000 2.396988 5.911944 8.674014 2.439668 2.475309 6.933902 6.400949 8.320206 7.879442 4.497168 3.819058 10.081156 10.697672 11.022747 1.431238 12.086135 12.372037 12.871237 0.000000 4.331014 4.606616 7.028125 2.444117 4.931390 5.865832 4.578184 7.047353 6.014364 3.519366 2.934044 8.357247 8.745311 9.478225 1.431039 10.114323 10.748500 11.047401 2.464005 0.000000 3.645465 6.913342 9.528133 3.709021 2.901903 7.958103 7.173819 9.332773 8.671199 5.536815 4.958197 10.907082 11.411214 11.916141 2.441970 12.782911 13.231390 13.642466 1.410049 2.794369 0.000000 5.094598 5.847475 8.080356 3.699486 5.124170 7.054780 5.635495 8.228803 7.046139 4.782857 4.312216 9.360681 9.635841 10.522712 2.440309 10.969027 11.748625 11.964038 2.822780 1.378859 2.412379 0.000000 4.828099 6.905298 9.286571 4.208020 4.281408 8.027969 6.870506 9.310943 8.330416 5.672026 5.172189 10.605077 10.954671 11.709705 2.827935 12.295798 12.966817 13.248215 2.443999 2.424984 1.384387 1.410454 0.000000 1.235078 6.456179 9.314624 2.873806 1.395589 7.315476 7.219476 8.737443 8.655926 5.016961 4.340581 10.736609 11.491452 11.551977 2.519848 12.878723 12.932134 13.555909 1.474689 3.819932 2.513801 4.297457 3.792991 0.000000 6.927026 2.187339 2.768201 5.240684 8.791573 1.112186 2.758050 2.184532 3.342892 2.787453 4.254975 3.989785 5.113858 4.448589 5.924846 6.306941 5.785616 6.604109 7.021638 5.955010 7.929540 7.015073 7.943899 7.460342 0.000000 6.276718 2.129350 3.438925 4.802886 8.373436 1.111680 3.408745 2.174403 3.891493 2.684726 3.798075 4.633710 5.880371 4.925062 5.832484 7.066575 6.301403 7.258777 6.892354 6.203657 8.031670 7.447470 8.288593 7.047457 1.793751 0.000000 6.743144 2.130359 3.437679 4.150903 8.221339 3.408814 1.110671 3.892190 2.175671 2.679820 2.919112 4.633073 4.924654 5.879789 4.515924 6.301210 7.066001 7.258384 5.929687 3.895798 6.626263 4.923681 6.228276 6.871072 3.771281 4.239511 0.000000 7.195132 2.187315 2.761230 4.891485 8.708632 2.755155 1.112687 3.335659 2.183852 2.787825 3.808678 3.982953 4.445991 5.103886 5.177908 5.782316 6.297529 6.597532 6.466422 4.607934 7.095456 5.490816 6.698278 7.364092 2.596899 3.771363 1.791403 0.000000 8.150473 2.758142 2.167424 6.200524 10.222616 2.188286 3.332822 1.113336 2.752389 4.121549 4.832752 2.932784 4.114979 3.266313 7.238127 5.198734 4.562826 5.394381 8.511044 7.306820 9.605585 8.562463 9.646186 8.849898 3.104797 2.479686 4.137693 4.040014 0.000000 8.748436 3.443322 2.142653 7.004497 10.795139 2.177203 3.895875 1.113938 3.423490 4.640927 5.770903 2.669839 4.079114 2.500734 7.920849 4.998851 3.833800 4.914593 9.109184 7.964751 10.129472 9.122859 10.152984 9.442610 2.477461 2.516618 4.940776 4.144809 1.795668 0.000000 9.091162 3.443956 2.142598 6.571383 10.678156 3.899066 2.177815 3.423491 1.113824 4.639835 5.229179 2.669451 2.500562 4.078772 7.003829 3.833778 4.998496 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1.289978 6.606870 9.485377 2.895063 1.385615 7.542329 7.321584 8.931496 8.755909 5.189480 4.350640 10.901028 11.647660 11.762756 2.545678 13.054840 13.154317 13.770231 1.488484 3.843719 2.540870 4.337326 3.840580 0.000000 7.316336 2.162946 2.789306 5.281089 9.034809 1.119759 2.710547 2.176513 3.309245 2.806601 4.306216 3.970022 5.205009 4.342175 5.902599 6.398402 5.721489 6.635619 7.120738 5.743866 7.963436 6.788161 7.843339 7.731449 0.000000 6.618502 2.116218 3.435629 4.921646 8.609518 1.105573 3.377160 2.165806 3.890266 2.667839 3.948875 4.635309 5.867628 4.988347 5.888463 7.081451 6.371932 7.315886 7.026360 6.138711 8.112392 7.369723 8.285434 7.308928 1.802745 0.000000 6.704234 2.124917 3.421083 4.102474 8.270091 3.383048 1.104984 3.869734 2.159235 2.686807 2.831001 4.621698 4.965443 5.861004 4.576720 6.350846 7.067834 7.296389 6.028812 4.054013 6.798074 5.160503 6.462683 6.919891 3.725757 4.218644 0.000000 7.343887 2.154365 2.786536 4.827134 8.825035 2.702739 1.120688 3.297361 2.176509 2.798153 3.727256 3.972403 4.625552 4.960766 5.144474 5.938781 6.202539 6.637578 6.534481 4.491350 7.175203 5.423495 6.729107 7.496133 2.510091 3.713090 1.800159 0.000000 8.261214 2.749043 2.137897 6.280512 10.350275 2.166198 3.314449 1.114209 2.781759 4.082343 4.947453 2.979368 4.003713 3.543512 7.319417 5.153565 4.800280 5.502079 8.628240 7.377962 9.724652 8.648906 9.758576 8.990870 3.089574 2.450989 4.122372 4.011490 0.000000 9.031538 3.422848 2.127631 7.072627 10.996562 2.162520 3.857136 1.100543 3.407684 4.622406 5.865279 2.669702 4.055646 2.593990 7.945043 5.010800 3.925353 4.978941 9.214090 7.877361 10.191062 9.021736 10.130044 9.664138 2.463736 2.500462 4.901278 4.084086 1.789962 0.000000 9.092335 3.428242 2.111788 6.524345 10.720655 3.851929 2.153951 3.401167 1.103769 4.622206 5.182181 2.659046 2.614821 4.025336 7.010877 3.934873 4.979639 4.962999 8.459080 6.359549 9.151575 7.291508 8.666841 9.362650 4.056133 4.902130 2.494091 2.427331 3.801114 4.217932 0.000000 8.346605 2.806973 2.149787 5.938597 10.209976 3.381952 2.176828 2.821788 1.115076 4.135124 4.484235 2.970770 3.131657 4.307131 6.734935 4.497101 5.373816 5.472075 8.170540 6.430637 9.093300 7.591024 8.867557 8.831633 4.062490 4.197754 2.438397 3.093223 2.686169 3.826828 1.798089 0.000000 5.005867 2.167874 4.636372 2.755799 6.480821 2.928742 2.674604 4.323473 4.161359 1.118264 2.197480 6.015078 6.886638 6.809630 3.105320 8.242936 8.177992 8.832525 4.363460 2.974559 5.185009 4.115783 5.111258 5.167217 2.829541 3.275146 2.881189 2.540573 4.815191 5.038096 4.761359 4.688099 0.000000 4.471456 2.108565 4.819289 2.744092 6.376339 2.551393 3.394527 3.990925 4.598833 1.105704 2.164678 6.211699 7.229267 6.867309 3.690288 8.578833 8.274601 9.058266 4.760398 4.180485 5.895145 5.446258 6.205827 5.057699 2.904560 2.276703 3.742461 3.682965 4.193653 4.622640 5.485537 4.857947 1.784838 0.000000 4.050259 2.732693 5.407963 2.092676 6.083039 3.947970 3.594969 4.890549 4.627288 2.165239 1.103955 6.755397 7.395474 7.749995 3.370484 8.790200 9.084329 9.566842 4.525966 4.002925 5.795627 5.394603 6.176319 4.735931 4.676309 3.921984 3.293672 4.362182 4.654353 5.826212 5.442478 4.389368 3.093334 2.470324 0.000000 4.658350 2.768033 5.225685 2.118079 6.231290 4.219730 2.895080 5.158330 4.144702 2.201018 1.107229 6.551569 7.017908 7.692055 2.754448 8.421735 8.985504 9.327181 4.150578 2.757701 5.123557 4.092819 5.127911 4.889148 4.673043 4.599626 2.192966 3.461604 5.192345 6.168290 4.662972 4.121314 2.591541 3.092025 1.772825 0.000000 1.748203 4.427980 7.323781 1.038478 3.749971 5.425443 5.305138 6.710245 6.628061 3.140708 2.185086 8.732145 9.486121 9.613979 2.034793 10.892337 10.999626 11.600514 2.554418 3.350498 3.967217 4.507127 4.769939 2.405463 5.829205 5.194578 4.988068 5.702011 6.661945 7.498589 7.357235 6.605338 3.520279 3.030186 2.381138 2.990460 0.000000 10.845837 5.021136 2.743927 8.350186 12.605583 5.118847 4.044437 4.069408 2.561724 6.393837 6.933264 2.196315 1.093754 3.445709 8.967439 2.159797 3.908226 3.435221 10.420704 8.392363 11.175830 9.345029 10.720708 11.233288 5.439413 6.053877 4.407193 4.408754 4.207130 4.617912 2.077963 2.603572 6.684883 7.121772 6.964789 6.457632 9.098066 0.000000 10.898571 5.057207 2.721020 8.806978 12.772001 3.916914 5.011914 2.760517 4.185533 6.308994 7.570286 2.195272 3.444971 1.094590 9.542534 3.908359 2.158638 3.436952 10.849193 9.256009 11.699686 10.268004 11.461736 11.437763 3.834121 4.431104 6.050931 4.990702 3.419330 2.003775 4.574322 4.742047 6.523217 6.445741 7.629287 7.703215 9.333538 4.368910 0.000000 13.271612 7.322985 4.651325 10.789928 15.044767 7.136857 6.406777 5.867392 4.932142 8.731013 9.373025 3.455793 2.166725 3.910927 11.390860 1.096551 3.428491 2.177841 12.842315 10.759028 13.555191 11.634146 13.029525 13.670809 7.331050 8.009295 6.840381 6.603254 6.015508 6.041061 4.404281 5.002783 8.970943 9.380876 9.381534 8.920106 11.526697 2.465689 5.004896 0.000000 13.311338 7.346493 4.638323 11.145868 15.186586 6.333929 7.060404 5.044108 5.936130 8.671564 9.849274 3.454893 3.911654 2.163905 11.853678 3.427862 1.096471 2.180671 13.198147 11.455296 14.001015 12.402623 13.660770 13.840627 6.249784 6.865229 7.998318 7.019384 5.475218 4.380907 6.001556 6.366726 8.862112 8.880391 9.873176 9.855031 11.709321 5.004681 2.465217 4.342412 0.000000 14.393913 8.287937 5.388009 12.029973 16.238707 7.649984 7.642895 6.271987 6.254971 9.707039 10.640286 3.969969 3.452170 3.450648 12.685847 2.185584 2.187782 1.094859 14.106979 12.133821 14.855137 13.029426 14.384776 14.863445 7.690130 8.370509 8.350198 7.692221 6.539802 5.988269 5.972246 6.506726 9.913973 10.146386 10.646627 10.398571 12.693686 4.336938 4.337912 2.520456 2.522412 0.000000 5.031478 3.873328 6.066351 2.703972 5.928555 5.072213 3.621018 6.197387 5.066319 3.009636 2.638220 7.346230 7.827102 8.407321 2.191257 9.178222 9.674811 10.038031 3.471892 1.093755 3.904913 2.157066 3.436698 4.730970 5.043119 5.576419 3.028253 3.499670 6.573986 7.079637 5.281024 5.444794 2.473077 3.886604 3.689710 2.171187 3.724366 7.318785 8.368622 9.675138 10.501242 11.087302 0.000000 4.050225 8.048983 10.706871 4.639419 2.576651 9.005972 8.374613 10.428317 9.887186 6.643082 5.978794 12.073237 12.724908 12.966827 3.474192 14.095332 14.312160 14.854993 2.188100 3.907501 1.096725 3.412233 2.145172 2.767481 8.917148 9.008021 7.885631 8.241611 10.708180 11.156962 10.244138 10.160967 6.179966 6.772350 6.705809 6.161026 4.688998 12.267396 12.691631 14.647868 15.016188 15.922926 5.000822 0.000000 6.229677 6.216108 8.104063 4.614863 6.224129 7.250431 5.781040 8.387945 7.136406 5.317139 5.014459 9.266046 9.650988 10.275116 3.459354 10.904165 11.458778 11.763197 3.945253 2.160519 3.424759 1.096266 2.183314 5.433557 6.969240 7.776833 5.211527 5.345620 8.898293 9.180748 7.094944 7.638698 4.519212 6.053024 6.057354 4.566047 5.469845 9.130932 10.244231 11.321663 12.255726 12.755932 2.471102 4.316303 0.000000 5.871826 7.992276 10.249203 5.349194 4.949781 8.977885 7.893016 10.293375 9.349983 6.788147 6.310328 11.500751 12.001672 12.442464 3.969249 13.294498 13.692557 14.104947 3.466562 3.444444 2.175674 2.190750 1.094105 4.715805 8.712721 9.264461 7.350955 7.532515 10.741041 11.040232 9.451249 9.779757 6.056853 7.229605 7.259077 6.146449 5.845931 11.506922 12.285366 13.759506 14.435018 15.122322 4.338389 2.469926 2.524164 0.000000 3.234753 8.592429 11.424473 4.884982 1.015611 9.521844 9.175520 10.944022 10.650258 7.154033 6.341873 12.832060 13.543964 13.700367 4.148934 14.945100 15.084121 15.683550 2.712323 5.089748 2.611109 5.011302 3.948524 2.124983 9.596497 9.323668 8.709536 9.227736 11.064568 11.660567 11.158629 10.776907 6.952818 7.065259 6.799606 6.725147 4.518545 13.096497 13.371753 15.530028 15.767733 16.771501 6.137934 1.944804 6.024359 4.395785 0.000000 2.463232 8.491788 11.391372 4.849895 1.018685 9.332866 9.311487 10.720457 10.715109 7.088834 6.264192 12.808871 13.593554 13.618006 4.596984 15.000393 15.019169 15.683859 3.388251 5.845072 3.924576 6.139301 5.327514 2.057201 9.547087 8.954268 8.928608 9.513928 10.707548 11.395653 11.367683 10.732118 7.124762 6.790636 6.466980 6.851578 4.147575 13.193338 13.233563 15.631394 15.664812 16.778690 6.772997 3.549128 7.219001 5.957035 1.755554 0.000000 0.7536577 0.0677459 0.0643755 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= 265 265 265 265 266 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 14226 LenP2D= 43807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.97D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 262 262 263 263 265 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1030.87318383608 -1030.92788266566 -0.054698829582 -1031.15643837812 -0.228555712462 -1030.13749088574 1.018947492381 -1031.16489442309 -1.027403537348 -1031.27329045289 -0.108396029802 -1031.27500297873 -0.001712525834 -1031.27527072423 -0.000267745504 -1031.27532972910 -0.000059004873 -1031.27521562287 0.000114106237 -1031.27521937502 -0.000003752156 -1031.27521772865 0.000001646371 -1031.27522094294 -0.000003214286 -1031.27522106973 -0.000000126788 -1031.27522107328 -0.000000003549 -1031.27522107350 -0.000000000227 -1031.27522107355 -0.000000000042 -1031.27522107 17 1.026629162510e+03 -6.181566893333e+03 2.232893559572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. -8.80294438e-01 3.32164742e-01 -1.81313754e-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 8 7 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 0.043835556 -0.046960736 0.025079481 0.000731082 -0.003334435 -0.020382621 -0.003645616 -0.001870418 0.017386624 0.013143775 -0.003831932 0.007325620 0.002889370 0.008113601 -0.003027224 0.001611945 -0.000931565 0.011625754 0.000183807 -0.001209651 0.012489063 0.001631035 -0.001521573 -0.012128760 0.000688251 0.003809734 -0.010999967 0.004190963 -0.001089983 0.012649087 -0.010024476 -0.001936421 0.003060669 -0.014630855 -0.002214831 -0.006271614 -0.004164495 0.002445917 0.001016517 -0.003052517 -0.004100231 0.000500630 0.007118429 -0.006701535 0.007252028 0.003836232 0.009383848 0.001145641 0.007112714 -0.007261571 -0.000192404 0.010635710 0.002049227 -0.000898928 -0.004084387 0.001487157 -0.002224710 0.006828001 -0.009863739 0.007232074 -0.009733982 -0.007326877 0.001201948 -0.004424849 0.011978283 -0.007300835 -0.001249757 0.011896829 -0.005857015 -0.042606645 0.025744360 -0.015853825 0.000523702 0.002439398 -0.002553431 0.000537809 0.003509471 -0.000064647 0.001821680 -0.001764630 -0.000270437 0.000792029 -0.002442516 -0.002801781 -0.000697260 0.001676710 -0.000025167 -0.007953330 0.005116501 0.001878529 -0.005535185 -0.007859658 0.000637360 -0.000030510 -0.001674567 -0.000312399 0.001398205 0.002689504 -0.001231258 0.002319944 0.003010011 0.003381816 -0.000130676 0.002309084 -0.007677078 -0.000588185 -0.005225895 -0.000714931 -0.006025274 0.009324499 -0.005752001 0.000840812 0.003262754 0.000403016 0.001976507 -0.002631589 -0.000104136 0.001162144 0.004216800 0.000290517 0.002592827 -0.003479814 -0.000340827 0.006570620 0.001270317 -0.000361142 0.003422355 0.001773022 0.000055299 -0.002070247 -0.000330916 -0.002107708 0.001942193 0.002707563 -0.000600245 -0.003936028 0.003507838 -0.003513625 -0.007852136 0.011335503 -0.003720357 0.002098713 -0.009492849 0.002677401 0.046960736 0.009124531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.29004583397 -1031.29005319875 -0.000007364773 -1031.29005319213 0.000000006611 -1031.29005321233 -0.000000020197 -1031.29005321929 -0.000000006959 -1031.29005322009 -0.000000000802 -1031.29005322020 -0.000000000106 -1031.29005322019 0.000000000006 -1031.29005322 8 1.026045629631e+03 -6.154841175649e+03 2.219836622340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.735349 -14.020636 -14.010353 -14.001652 -13.995971 -10.008512 -9.955044 -9.937936 -9.930926 -9.928999 -9.928341 -9.925858 -9.924218 -9.922273 -9.916321 -9.915050 -9.910751 -9.901835 -9.899346 -9.896250 -9.896075 -9.892335 -9.891596 -9.887799 -0.944702 -0.872236 -0.854164 -0.834580 -0.826217 -0.767688 -0.756834 -0.702194 -0.699633 -0.688482 -0.673303 -0.663899 -0.648581 -0.613416 -0.592065 -0.584906 -0.566378 -0.538806 -0.535651 -0.532482 -0.528202 -0.500672 -0.496343 -0.479019 -0.466643 -0.454252 -0.442917 -0.430438 -0.426507 -0.422414 -0.419289 -0.406972 -0.404214 -0.396624 -0.392111 -0.381988 -0.377890 -0.375975 -0.372429 -0.368331 -0.363016 -0.351427 -0.350304 -0.339204 -0.327407 -0.323782 -0.318422 -0.316151 -0.314458 -0.311602 -0.306775 -0.302081 -0.299484 -0.284937 -0.264202 -0.241333 -0.229705 -0.228439 -0.215000 -0.209184 -0.178296 -0.166273 -0.159556 -0.070085 -0.027394 -0.022378 -0.015468 0.015999 0.047767 0.059696 0.077698 0.079782 0.091226 0.095010 0.097515 0.100478 0.104159 0.108553 0.117202 0.120043 0.123790 0.127651 0.132330 0.136713 0.137982 0.143373 0.145186 0.146823 0.148048 0.160625 0.164782 0.167683 0.177282 0.178979 0.184396 0.185735 0.190507 0.192684 0.198032 0.203667 0.204107 0.211499 0.216188 0.221492 0.226557 0.229220 0.232769 0.237805 0.241613 0.246386 0.262662 0.269105 0.273042 0.275865 0.284873 0.287812 0.292034 0.301796 0.305636 0.309246 0.314684 0.317425 0.324553 0.331960 0.338156 0.342774 0.347978 0.352173 0.352487 0.361915 0.362715 0.365699 0.367867 0.372150 0.379639 0.383657 0.387641 0.388403 0.393439 0.399520 0.404251 0.409278 0.409797 0.411992 0.419908 0.421027 0.422772 0.430625 0.433006 0.440747 0.443015 0.445471 0.451865 0.463227 0.468654 0.471841 0.486873 0.492543 0.496454 0.501089 0.510467 0.516727 0.525057 0.533927 0.541801 0.559825 0.587909 0.591280 0.603685 0.616212 0.618279 0.630514 0.631294 0.636415 0.642203 0.647745 0.663779 0.683307 0.691255 0.707375 0.717731 0.718705 0.746791 0.781392 0.801413 0.817859 0.824231 0.838822 0.840894 0.862371 0.879739 0.889442 0.908839 0.914481 0.927822 0.933172 0.940795 0.954855 0.961653 0.966649 0.972772 0.982163 0.989591 1.000929 1.005743 1.016334 1.021050 1.028923 1.038616 1.050437 1.067904 1.068689 1.086276 1.102444 1.112993 1.132231 1.143585 1.146645 1.153688 1.163160 1.176384 1.186939 1.192210 1.220143 1.245901 1.251626 1.287507 1.297788 1.302558 1.326518 1.340694 1.360644 1.389353 1.470707 1.495298 1.535583 1.542782 1.574506 1.595999 1.705894 22.276290 22.309703 22.497373 22.514226 22.555017 22.559333 22.566629 22.573900 22.581926 22.603851 22.617121 22.644289 22.649248 22.670095 22.681853 22.692594 22.702328 22.781834 22.784611 31.457226 31.538092 31.557960 31.572797 41.562964 29.117823 22.045798 22.047306 22.045066 22.049191 15.958217 15.956224 15.957268 15.958239 15.957451 15.957367 15.957129 15.957487 15.957784 15.953955 15.955033 15.955837 15.954482 15.955681 15.956123 15.955906 15.954952 15.954951 15.956205 2.429220 1.696750 1.831023 1.830684 2.139388 1.551988 1.524451 1.467896 1.539057 1.617116 1.654956 1.593013 1.678897 1.633154 1.446399 1.647237 1.541133 1.569553 1.511763 1.443500 1.433794 1.350742 1.325997 1.091678 1.339817 1.369215 1.347667 1.257672 1.286720 1.240511 1.100484 1.361451 1.392465 1.356792 1.305928 1.286125 1.357611 1.309713 1.330033 1.215349 1.242923 1.276407 1.914159 1.383761 1.512600 1.242338 1.234788 1.159831 1.151966 1.323423 1.443222 1.465191 1.267433 1.415968 1.294485 1.269758 1.760667 1.477511 1.128956 2.403063 1.603031 1.615159 1.553760 1.683793 1.355046 1.567858 1.507940 1.844205 1.394425 1.297677 1.330276 1.339868 1.344462 1.265640 1.197583 1.347489 1.287904 1.453216 1.702967 1.374280 1.267762 1.500379 1.317198 1.261142 1.169423 1.345115 1.289545 1.277012 1.241450 1.442625 1.393344 1.384794 1.378335 1.393493 1.790061 1.492040 1.494278 1.582023 1.161219 1.209729 1.588039 1.312711 1.358559 1.483046 1.335146 1.699172 1.396388 1.334484 1.574886 1.250575 1.347343 1.401985 1.494565 1.556324 1.641723 1.402380 1.512711 1.410474 1.548698 1.781310 1.950062 1.620845 1.564984 1.658894 1.817216 1.523811 1.584830 1.497176 1.706805 1.852201 1.648443 1.774915 1.606924 1.862952 1.792161 2.076376 1.654971 1.784721 1.627514 1.804374 2.051341 2.248465 2.129372 2.199730 1.954883 1.720826 1.686254 2.017030 1.969238 2.294015 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.13247 0.85928 0.96216 0.87812 1.21312 1.11484 1.06114 0.39965 0.36559 0.36277 1.15940 0.83088 0.83049 0.75514 0.89845 0.90761 1.20443 0.06675 0.03282 0.39183 1.15916 0.83109 0.81187 0.74409 0.94057 0.92767 1.20538 0.09829 0.06355 0.39529 1.15908 0.83118 0.81406 0.74928 0.96689 1.06405 1.09368 0.13414 0.25398 0.32393 1.15911 0.83131 0.82353 0.73115 0.96550 1.05091 1.12977 0.18317 0.31854 0.44299 1.17433 0.81416 0.73246 0.62264 0.84994 0.88332 0.89946 0.05723 0.14842 0.17967 1.17432 0.81413 0.72984 0.64343 0.89034 0.81679 0.92805 0.08064 0.08916 0.19959 1.17430 0.81415 0.73145 0.64125 0.89878 0.79781 0.94354 0.09098 0.09371 0.19665 1.17429 0.81418 0.73028 0.64640 0.84680 0.88112 0.91610 0.06253 0.13634 0.19630 1.17436 0.81416 0.73492 0.62206 0.78925 0.93667 0.90001 0.01680 0.18659 0.16227 1.17431 0.81422 0.73084 0.64607 0.77795 0.94690 0.91350 0.05895 0.22370 0.16964 1.17442 0.81409 0.76753 0.30693 0.82908 0.90678 0.82752 -0.09122 -0.09246 0.08798 1.17432 0.81413 0.74622 0.53638 0.91963 0.88471 0.82834 0.06109 0.17071 0.24245 1.17433 0.81414 0.74734 0.52812 0.91229 0.89542 0.82184 0.07216 0.19211 0.22315 1.17442 0.81392 0.76647 0.35694 0.89515 0.85956 0.80438 -0.08415 0.02599 0.09329 1.17442 0.81411 0.75454 0.53287 0.91174 0.88911 0.79963 0.00908 0.15209 0.19660 1.17443 0.81414 0.75561 0.52263 0.91621 0.88295 0.80111 0.04592 0.10023 0.21256 1.17438 0.81421 0.75058 0.52607 0.92693 0.87233 0.81625 0.15073 0.05319 0.18404 1.17424 0.81399 0.74176 0.46537 0.89014 0.87189 0.87332 -0.12942 0.06005 0.10383 1.17430 0.81412 0.74820 0.51177 0.92676 0.86657 0.84565 0.16512 0.10956 0.18692 1.17440 0.81402 0.75261 0.54797 0.91333 0.86998 0.82370 0.14502 0.11317 0.14329 1.17444 0.81410 0.75716 0.53701 0.90771 0.87370 0.81434 0.01418 0.16764 0.17501 1.17435 0.81420 0.74743 0.52952 0.90164 0.87466 0.84950 0.06449 0.13284 0.21176 1.17457 0.81399 0.79048 0.23968 0.83744 0.84955 0.78662 0.04117 0.13268 0.14306 0.50962 0.30332 0.51532 0.27343 0.51710 0.28178 0.50901 0.30007 0.51052 0.27360 0.51726 0.27721 0.51500 0.26939 0.51049 0.27915 0.51258 0.27736 0.51527 0.26684 0.51303 0.24056 0.51664 0.27209 0.46353 0.17411 0.51903 0.24932 0.51809 0.26565 0.51697 0.26526 0.51688 0.26466 0.51620 0.25870 0.51771 0.24892 0.52083 0.29317 0.51635 0.25951 0.51588 0.25611 0.49474 0.18815 0.48763 0.17698 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 O N 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 -0.349141 -0.077797 -0.176966 -0.390266 -0.635974 -0.361633 -0.366284 -0.382635 -0.404355 -0.337100 -0.456097 0.469351 -0.377979 -0.380898 0.294030 -0.234180 -0.225795 -0.268711 0.134838 -0.348988 -0.297504 -0.235287 -0.300381 0.190769 0.187059 0.211248 0.201124 0.190916 0.215875 0.205533 0.215607 0.210359 0.210064 0.217886 0.246418 0.211272 0.362353 0.231650 0.216262 0.217776 0.218460 0.225107 0.233369 0.186000 0.224142 0.228004 0.317108 0.335390 0.00000 -1.08331374e+00 2.66313646e-01 -4.27858248e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7535 0.6769 -1.0875 3.0369 -123.4896 -138.6487 -148.1086 -3.2594 6.9541 3.4535 13.2594 -1.8997 -11.3597 -3.2594 6.9541 3.4535 -423.6328 13.0526 11.7581 16.1666 -35.5640 -51.5044 -17.4790 10.5605 -5.8302 34.3474 -15833.3771 -1446.5037 -740.0014 76.2204 -129.7483 -413.5613 165.3610 -232.7975 156.8357 -3351.3615 -3510.1292 -346.1407 144.4766 -4.9449 -199.1976 0 -1031.2900532 4.949E-9 4.236E-6 9.8580137,-1.4123814,-8.4456323,-2.4232554,5.1702174,2.5676288 C01 [X(C19H24N4O1)] -1.0833137 0.2663136 -0.4278582 @ -0.000003760 0.000002701 -0.000012023 0.000004487 -0.000003970 -0.000002800 0.000002579 -0.000004836 0.000000772 0.000000765 -0.000004341 -0.000002470 0.000002563 0.000003057 -0.000006410 -0.000004061 -0.000001086 -0.000002343 0.000001744 0.000001388 0.000004457 0.000000200 -0.000000770 -0.000005507 -0.000005558 0.000003369 0.000001346 -0.000004683 0.000000370 -0.000001348 -0.000002192 -0.000003502 0.000000289 0.000007093 -0.000002887 -0.000003499 0.000000168 -0.000005644 0.000002471 -0.000010512 0.000002554 0.000002944 -0.000005152 -0.000003525 0.000002785 -0.000000909 -0.000001897 0.000005345 0.000005370 0.000001966 -0.000000072 0.000000745 -0.000004316 0.000001377 0.000002167 0.000012814 -0.000012350 -0.000001923 0.000004865 0.000000582 0.000002733 -0.000002345 0.000006498 0.000003244 0.000006796 0.000004174 0.000000960 0.000007732 0.000004079 -0.000004522 -0.000009161 0.000014996 0.000000171 0.000004286 -0.000004865 -0.000001109 0.000001648 -0.000005934 0.000000069 -0.000003999 0.000002943 0.000000904 0.000001772 0.000000363 -0.000000380 -0.000003810 -0.000001637 -0.000001320 0.000000863 -0.000005697 -0.000000055 -0.000004402 0.000005715 0.000000485 -0.000006421 0.000003139 0.000001424 0.000002339 -0.000001636 0.000001335 0.000001628 -0.000004670 -0.000001150 -0.000005745 -0.000004769 0.000001923 -0.000002538 0.000002456 0.000002543 0.000001505 -0.000003834 0.000000464 -0.000002976 0.000004972 0.000001101 0.000000175 -0.000004116 0.000000449 -0.000004256 0.000006962 -0.000000891 -0.000000084 -0.000002541 0.000000585 -0.000001617 0.000002891 0.000000878 0.000001617 0.000004818 -0.000001048 0.000004837 -0.000000178 0.000000255 0.000006199 0.000007052 0.000000536 0.000007726 0.000005097 0.000002214 0.000004535 -0.000004408 -0.000000928 -0.000002617 -0.000005416 300.2294999999998 AuxInfo=1/0/N:18,16,17,23,22,13,14,21,20,11,10,6,7,8,9,12,19,15,24,5,4,2,3,1/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,24.1/rA:48O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2;s4s10;s3;s12;s12;s4;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s1s5s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s14;s16;s17;s18;s20;s21;s22;s23;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000215783 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H24N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2294999999998 0 1 AuxInfo=1/0/N:18,16,17,23,22,13,14,21,20,11,10,6,7,8,9,12,19,15,24,5,4,2,3,1/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,24.1/rA:48O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2;s4s10;s3;s12;s12;s4;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s1s5s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s14;s16;s17;s18;s20;s21;s22;s23;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10212.inp" -scrdir="/scratch/" chk=000215783-Freq.chk nprocshared=4 mem=3GB #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 000215783 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000213 0.000048 0.087245 0.025025 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.839004e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1877.6688427902 288 672 288 87 87 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 48 48 48 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 0 300.2294999999998 AuxInfo=1/0/N:18,16,17,23,22,13,14,21,20,11,10,6,7,8,9,12,19,15,24,5,4,2,3,1/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,24.1/rA:48O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2;s4s10;s3;s12;s12;s4;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s1s5s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s14;s16;s17;s18;s20;s21;s22;s23;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.114150 0.000000 9.016509 2.903335 0.000000 2.622577 3.816057 6.671424 0.000000 2.294807 7.984613 10.860997 4.276499 0.000000 6.985008 1.483625 2.491359 4.947983 8.883651 0.000000 7.024078 1.482736 2.482980 4.491236 8.689666 2.418673 0.000000 8.319778 2.477411 1.481996 6.227789 10.290994 1.536879 2.874264 0.000000 8.368408 2.495865 1.474807 5.880757 10.133764 2.893583 1.540268 2.460085 0.000000 4.772009 1.481688 4.323270 2.513551 6.555855 2.471797 2.475601 3.816975 3.833951 0.000000 3.928165 2.514526 5.312084 1.463049 5.731946 3.811979 3.182555 4.938264 4.480365 1.553011 0.000000 10.428381 4.318493 1.418708 8.077480 12.277107 3.789118 3.784052 2.511377 2.501578 5.741379 6.702455 0.000000 11.221041 5.194857 2.487406 8.773644 13.026987 4.973728 4.378943 3.753606 2.901896 6.617099 7.361108 1.428887 0.000000 11.250333 5.216369 2.476489 9.023313 13.122039 4.321826 4.914575 3.008928 3.818135 6.575817 7.705807 1.429743 2.443253 0.000000 2.919507 4.671308 7.393754 1.379964 3.796644 5.789051 5.056596 7.117821 6.537681 3.333726 2.526334 8.779500 9.423811 9.742364 0.000000 12.624716 6.575983 3.775659 10.183701 14.433556 6.235973 5.772361 4.928709 4.311125 8.001545 8.772050 2.471539 1.411572 2.814473 10.820448 0.000000 12.646912 6.589843 3.766283 10.395477 14.516257 5.729382 6.184925 4.386990 4.968833 7.965050 9.058420 2.470431 2.815267 1.408020 11.095754 2.429562 0.000000 13.299978 7.193153 4.293222 10.938617 15.145727 6.572383 6.565418 5.203964 5.187572 8.613010 9.551533 2.875111 2.458476 2.457856 11.604221 1.412191 1.415480 0.000000 2.442320 6.029832 8.796409 2.459529 2.477456 7.052218 6.494372 8.439811 7.982766 4.623373 3.842320 10.190832 10.867937 11.107914 1.453372 12.263708 12.473986 13.023730 0.000000 4.350857 4.641091 7.036291 2.456847 4.952015 5.788808 4.611967 7.031584 6.091214 3.519560 2.977411 8.351057 8.886322 9.365710 1.435648 10.245529 10.661280 11.077539 2.476936 0.000000 3.723648 7.036183 9.657319 3.739914 2.907317 8.039966 7.301741 9.432849 8.809756 5.664647 5.000649 11.015779 11.642471 11.938240 2.474549 13.011678 13.274823 13.788977 1.423487 2.811337 0.000000 5.154404 5.909728 8.115560 3.735843 5.152499 6.978714 5.724819 8.217880 7.170484 4.823222 4.378035 9.370340 9.850389 10.366906 2.472976 11.162951 11.619371 12.000654 2.848997 1.400732 2.428985 0.000000 4.917430 7.011935 9.383748 4.255177 4.309606 8.033282 7.003360 9.360599 8.483763 5.772798 5.239994 10.674949 11.211302 11.628837 2.875215 12.537180 12.910224 13.346807 2.478245 2.452742 1.404104 1.419770 0.000000 1.289978 6.606870 9.485377 2.895063 1.385614 7.542330 7.321585 8.931497 8.755909 5.189480 4.350641 10.901028 11.647661 11.762757 2.545679 13.054841 13.154317 13.770232 1.488485 3.843720 2.540870 4.337326 3.840580 0.000000 7.316337 2.162946 2.789306 5.281089 9.034809 1.119759 2.710547 2.176514 3.309244 2.806601 4.306215 3.970022 5.205009 4.342175 5.902599 6.398402 5.721489 6.635619 7.120737 5.743866 7.963436 6.788161 7.843339 7.731450 0.000000 6.618502 2.116218 3.435629 4.921645 8.609518 1.105574 3.377160 2.165807 3.890266 2.667838 3.948874 4.635309 5.867629 4.988348 5.888463 7.081452 6.371932 7.315887 7.026360 6.138711 8.112392 7.369723 8.285433 7.308928 1.802745 0.000000 6.704234 2.124917 3.421083 4.102475 8.270092 3.383048 1.104984 3.869735 2.159235 2.686807 2.831001 4.621697 4.965444 5.861004 4.576720 6.350847 7.067833 7.296390 6.028811 4.054013 6.798074 5.160503 6.462683 6.919891 3.725756 4.218644 0.000000 7.343887 2.154365 2.786536 4.827134 8.825035 2.702739 1.120689 3.297361 2.176509 2.798153 3.727256 3.972402 4.625552 4.960766 5.144475 5.938781 6.202538 6.637578 6.534481 4.491350 7.175203 5.423495 6.729106 7.496133 2.510090 3.713090 1.800159 0.000000 8.261214 2.749043 2.137896 6.280512 10.350274 2.166198 3.314449 1.114209 2.781759 4.082342 4.947452 2.979368 4.003713 3.543513 7.319417 5.153566 4.800280 5.502079 8.628239 7.377962 9.724652 8.648906 9.758575 8.990870 3.089574 2.450989 4.122371 4.011490 0.000000 9.031538 3.422848 2.127631 7.072627 10.996562 2.162520 3.857137 1.100543 3.407684 4.622405 5.865278 2.669701 4.055647 2.593990 7.945043 5.010801 3.925353 4.978941 9.214090 7.877361 10.191062 9.021736 10.130044 9.664139 2.463736 2.500462 4.901278 4.084085 1.789962 0.000000 9.092335 3.428242 2.111789 6.524346 10.720654 3.851929 2.153951 3.401168 1.103770 4.622206 5.182181 2.659046 2.614822 4.025337 7.010877 3.934874 4.979640 4.963000 8.459080 6.359549 9.151574 7.291507 8.666840 9.362650 4.056133 4.902131 2.494090 2.427331 3.801114 4.217932 0.000000 8.346606 2.806973 2.149787 5.938597 10.209976 3.381952 2.176828 2.821789 1.115076 4.135124 4.484235 2.970769 3.131657 4.307131 6.734935 4.497102 5.373816 5.472075 8.170540 6.430637 9.093299 7.591024 8.867557 8.831633 4.062490 4.197754 2.438397 3.093223 2.686168 3.826828 1.798089 0.000000 5.005867 2.167874 4.636372 2.755799 6.480821 2.928742 2.674605 4.323474 4.161359 1.118264 2.197480 6.015077 6.886639 6.809630 3.105320 8.242936 8.177992 8.832526 4.363459 2.974559 5.185008 4.115783 5.111257 5.167217 2.829542 3.275147 2.881189 2.540574 4.815191 5.038097 4.761359 4.688099 0.000000 4.471457 2.108564 4.819289 2.744092 6.376340 2.551393 3.394527 3.990925 4.598832 1.105703 2.164678 6.211698 7.229267 6.867309 3.690288 8.578833 8.274600 9.058266 4.760398 4.180485 5.895146 5.446258 6.205827 5.057700 2.904560 2.276703 3.742461 3.682965 4.193653 4.622639 5.485537 4.857946 1.784838 0.000000 4.050260 2.732693 5.407962 2.092677 6.083040 3.947970 3.594969 4.890549 4.627287 2.165239 1.103955 6.755396 7.395474 7.749995 3.370485 8.790200 9.084328 9.566842 4.525966 4.002926 5.795627 5.394603 6.176319 4.735932 4.676308 3.921984 3.293672 4.362183 4.654352 5.826211 5.442478 4.389368 3.093334 2.470324 0.000000 4.658350 2.768032 5.225684 2.118080 6.231290 4.219730 2.895080 5.158330 4.144702 2.201018 1.107229 6.551568 7.017908 7.692055 2.754448 8.421736 8.985503 9.327181 4.150577 2.757701 5.123557 4.092819 5.127910 4.889148 4.673042 4.599626 2.192966 3.461605 5.192344 6.168290 4.662972 4.121314 2.591540 3.092025 1.772826 0.000000 1.748204 4.427980 7.323780 1.038478 3.749971 5.425443 5.305138 6.710245 6.628061 3.140708 2.185086 8.732144 9.486121 9.613979 2.034793 10.892337 10.999625 11.600514 2.554418 3.350498 3.967217 4.507128 4.769939 2.405464 5.829205 5.194577 4.988068 5.702011 6.661944 7.498589 7.357234 6.605337 3.520279 3.030186 2.381138 2.990460 0.000000 10.845838 5.021136 2.743927 8.350187 12.605583 5.118847 4.044437 4.069408 2.561724 6.393838 6.933264 2.196315 1.093754 3.445709 8.967439 2.159797 3.908225 3.435221 10.420704 8.392363 11.175830 9.345029 10.720708 11.233289 5.439413 6.053878 4.407193 4.408754 4.207130 4.617912 2.077964 2.603573 6.684884 7.121772 6.964789 6.457632 9.098066 0.000000 10.898572 5.057207 2.721021 8.806979 12.772001 3.916914 5.011915 2.760517 4.185533 6.308994 7.570285 2.195272 3.444972 1.094590 9.542534 3.908360 2.158637 3.436952 10.849192 9.256009 11.699686 10.268004 11.461735 11.437763 3.834121 4.431105 6.050931 4.990702 3.419331 2.003775 4.574323 4.742047 6.523217 6.445741 7.629287 7.703215 9.333537 4.368910 0.000000 13.271613 7.322985 4.651326 10.789928 15.044768 7.136857 6.406778 5.867392 4.932142 8.731014 9.373025 3.455793 2.166725 3.910927 11.390860 1.096551 3.428491 2.177841 12.842314 10.759029 13.555191 11.634147 13.029525 13.670810 7.331050 8.009296 6.840382 6.603254 6.015509 6.041061 4.404282 5.002784 8.970944 9.380876 9.381533 8.920106 11.526697 2.465689 5.004896 0.000000 13.311338 7.346493 4.638323 11.145868 15.186586 6.333929 7.060404 5.044108 5.936130 8.671564 9.849274 3.454893 3.911654 2.163904 11.853678 3.427862 1.096471 2.180671 13.198146 11.455296 14.001014 12.402623 13.660769 13.840627 6.249784 6.865229 7.998318 7.019383 5.475218 4.380907 6.001557 6.366726 8.862112 8.880391 9.873176 9.855031 11.709321 5.004681 2.465217 4.342412 0.000000 14.393914 8.287938 5.388009 12.029973 16.238707 7.649984 7.642895 6.271987 6.254971 9.707039 10.640286 3.969969 3.452170 3.450648 12.685847 2.185584 2.187782 1.094859 14.106979 12.133821 14.855137 13.029427 14.384776 14.863445 7.690130 8.370509 8.350198 7.692220 6.539802 5.988269 5.972247 6.506726 9.913974 10.146385 10.646626 10.398571 12.693686 4.336937 4.337912 2.520457 2.522412 0.000000 5.031478 3.873328 6.066350 2.703972 5.928555 5.072212 3.621018 6.197387 5.066318 3.009636 2.638220 7.346230 7.827102 8.407321 2.191257 9.178222 9.674811 10.038031 3.471892 1.093754 3.904912 2.157067 3.436698 4.730970 5.043119 5.576418 3.028253 3.499670 6.573986 7.079637 5.281023 5.444794 2.473076 3.886604 3.689710 2.171187 3.724365 7.318785 8.368622 9.675138 10.501242 11.087303 0.000000 4.050225 8.048984 10.706871 4.639419 2.576652 9.005972 8.374614 10.428318 9.887186 6.643083 5.978795 12.073236 12.724908 12.966828 3.474192 14.095333 14.312160 14.854994 2.188101 3.907501 1.096725 3.412233 2.145173 2.767481 8.917148 9.008021 7.885631 8.241612 10.708180 11.156962 10.244138 10.160967 6.179966 6.772350 6.705810 6.161026 4.688998 12.267396 12.691632 14.647869 15.016188 15.922926 5.000822 0.000000 6.229678 6.216108 8.104063 4.614863 6.224129 7.250431 5.781040 8.387946 7.136406 5.317139 5.014460 9.266046 9.650988 10.275116 3.459354 10.904166 11.458778 11.763197 3.945253 2.160519 3.424759 1.096267 2.183313 5.433558 6.969240 7.776833 5.211527 5.345620 8.898293 9.180748 7.094943 7.638698 4.519211 6.053024 6.057355 4.566047 5.469846 9.130932 10.244231 11.321663 12.255726 12.755932 2.471103 4.316303 0.000000 5.871826 7.992276 10.249203 5.349194 4.949781 8.977885 7.893016 10.293376 9.349983 6.788147 6.310328 11.500750 12.001672 12.442464 3.969249 13.294498 13.692557 14.104947 3.466562 3.444444 2.175674 2.190750 1.094106 4.715804 8.712721 9.264461 7.350955 7.532515 10.741041 11.040232 9.451249 9.779758 6.056853 7.229605 7.259077 6.146450 5.845932 11.506922 12.285366 13.759507 14.435018 15.122322 4.338389 2.469926 2.524164 0.000000 3.234753 8.592429 11.424473 4.884982 1.015611 9.521844 9.175520 10.944022 10.650258 7.154033 6.341873 12.832060 13.543964 13.700367 4.148934 14.945100 15.084121 15.683550 2.712324 5.089748 2.611110 5.011302 3.948525 2.124982 9.596497 9.323668 8.709536 9.227736 11.064567 11.660567 11.158629 10.776907 6.952818 7.065260 6.799607 6.725147 4.518546 13.096498 13.371753 15.530028 15.767733 16.771501 6.137934 1.944804 6.024359 4.395785 0.000000 2.463232 8.491788 11.391371 4.849895 1.018685 9.332866 9.311487 10.720458 10.715108 7.088834 6.264193 12.808871 13.593554 13.618006 4.596984 15.000393 15.019169 15.683860 3.388251 5.845072 3.924576 6.139301 5.327514 2.057201 9.547086 8.954267 8.928608 9.513928 10.707548 11.395652 11.367683 10.732118 7.124761 6.790637 6.466981 6.851578 4.147576 13.193338 13.233563 15.631394 15.664812 16.778690 6.772996 3.549128 7.219001 5.957034 1.755554 0.000000 C19H24N4O 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 0 300.2294999999998 AuxInfo=1/0/N:18,16,17,23,22,13,14,21,20,11,10,6,7,8,9,12,19,15,24,5,4,2,3,1/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,24.1/rA:48O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2;s4s10;s3;s12;s12;s4;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s1s5s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s14;s16;s17;s18;s20;s21;s22;s23;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7536576 0.0677459 0.0643755 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 14226 LenP2D= 43807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.97D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 261 261 262 262 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1030.89959862882 -1031.02932588669 -0.129727257863 -1031.12326853015 -0.093942643462 -1030.32960389572 0.793664634428 -1031.21870190735 -0.889098011627 -1031.28073810710 -0.062036199754 -1031.28947074304 -0.008732635935 -1031.28993553967 -0.000464796630 -1031.29001878833 -0.000083248665 -1031.29002538393 -0.000006595592 -1031.29005005606 -0.000024672137 -1031.29005340829 -0.000003352232 -1031.29005085856 0.000002549732 -1031.29005446960 -0.000003611035 -1031.29005459482 -0.000000125219 -1031.29005459821 -0.000000003395 -1031.29005459830 -0.000000000088 -1031.29005459837 -0.000000000075 -1031.29005460 18 1.026045609700e+03 -6.154841084658e+03 2.219836577569e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271414 IEndB= 271414 NGot= 402653184 MDV= 402481643 LenX= 402481643 LenY= 402398258 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652412 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= 640000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 7.03D+02 1.32D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 2.03D+02 2.14D+00. 144 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 7.42D-01 7.38D-02. 144 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 2.89D-04 1.43D-03. 84 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 4.26D-08 1.72D-05. 8 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 4.44D-12 1.54D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.86D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 671 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.717 11.126 222.245 9.824 3.812 156.025 586.617 14.470 452.458 30.496 2.372 290.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6386.500S 2017-11-23T13:09:39.000+01:00 -18.73534 -14.02063 -14.01036 -14.00165 -13.99598 -10.00851 -9.95504 -9.93794 -9.93092 -9.92901 -9.92834 -9.92586 -9.92422 -9.92227 -9.91631 -9.91504 -9.91075 -9.90183 -9.89934 -9.89626 -9.89608 -9.89234 -9.89161 -9.88780 -0.94470 -0.87224 -0.85416 -0.83458 -0.82622 -0.76768 -0.75683 -0.70220 -0.69963 -0.68848 -0.67330 -0.66390 -0.64858 -0.61342 -0.59207 -0.58491 -0.56638 -0.53880 -0.53565 -0.53248 -0.52820 -0.50067 -0.49634 -0.47902 -0.46664 -0.45425 -0.44292 -0.43044 -0.42651 -0.42242 -0.41929 -0.40697 -0.40422 -0.39662 -0.39211 -0.38199 -0.37789 -0.37597 -0.37243 -0.36833 -0.36302 -0.35143 -0.35030 -0.33921 -0.32740 -0.32378 -0.31843 -0.31615 -0.31446 -0.31160 -0.30677 -0.30208 -0.29949 -0.28494 -0.26420 -0.24133 -0.22970 -0.22844 -0.21500 -0.20918 -0.17830 -0.16628 -0.15956 -0.07008 -0.02739 -0.02238 -0.01547 0.01600 0.04777 0.05969 0.07769 0.07978 0.09122 0.09502 0.09751 0.10048 0.10417 0.10855 0.11720 0.12005 0.12379 0.12765 0.13233 0.13671 0.13799 0.14336 0.14519 0.14682 0.14804 0.16063 0.16478 0.16768 0.17728 0.17897 0.18440 0.18573 0.19050 0.19269 0.19803 0.20368 0.20411 0.21149 0.21619 0.22149 0.22655 0.22923 0.23277 0.23779 0.24162 0.24639 0.26271 0.26911 0.27308 0.27588 0.28488 0.28781 0.29200 0.30182 0.30562 0.30926 0.31468 0.31739 0.32455 0.33197 0.33816 0.34277 0.34797 0.35217 0.35249 0.36192 0.36275 0.36571 0.36788 0.37216 0.37964 0.38365 0.38763 0.38842 0.39344 0.39951 0.40426 0.40928 0.40981 0.41200 0.41988 0.42095 0.42277 0.43064 0.43301 0.44076 0.44301 0.44547 0.45186 0.46325 0.46868 0.47184 0.48687 0.49255 0.49645 0.50108 0.51046 0.51672 0.52505 0.53393 0.54179 0.55983 0.58791 0.59129 0.60368 0.61623 0.61828 0.63052 0.63130 0.63641 0.64222 0.64776 0.66378 0.68330 0.69126 0.70732 0.71773 0.71870 0.74678 0.78138 0.80141 0.81785 0.82420 0.83882 0.84088 0.86237 0.87973 0.88944 0.90885 0.91448 0.92782 0.93317 0.94080 0.95486 0.96166 0.96667 0.97276 0.98216 0.98959 1.00095 1.00574 1.01635 1.02105 1.02894 1.03859 1.05044 1.06787 1.06871 1.08629 1.10246 1.11299 1.13225 1.14359 1.14665 1.15368 1.16316 1.17640 1.18696 1.19223 1.22016 1.24592 1.25163 1.28751 1.29781 1.30257 1.32652 1.34070 1.36066 1.38939 1.47071 1.49529 1.53558 1.54278 1.57451 1.59599 1.70590 22.27630 22.30970 22.49737 22.51423 22.55502 22.55933 22.56662 22.57390 22.58192 22.60386 22.61712 22.64429 22.64924 22.67010 22.68185 22.69259 22.70233 22.78184 22.78461 31.45723 31.53808 31.55796 31.57279 41.56297 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 O N 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 -0.349168 -0.077796 -0.176915 -0.390338 -0.635986 -0.361682 -0.366294 -0.382672 -0.404528 -0.337084 -0.455986 0.469354 -0.377943 -0.380897 0.294146 -0.234163 -0.225817 -0.268722 0.134957 -0.349148 -0.297447 -0.235263 -0.300434 0.190777 0.187069 0.211254 0.201116 0.190941 0.215897 0.205525 0.215631 0.210415 0.210074 0.217882 0.246399 0.211238 0.362364 0.231681 0.216229 0.217784 0.218445 0.225118 0.233363 0.185995 0.224117 0.228016 0.317107 0.335390 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 N N N N C C C C C C C C C C C C C C C C C C C -0.349168 -0.077796 -0.176915 -0.027975 0.016511 0.036641 0.025763 0.038750 0.021518 0.090872 0.001650 0.469354 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3588 17.3659 23.3393 34.2988 45.4926 61.0132 78.8558 84.4903 119.6531 142.0473 179.2555 188.3310 224.5807 244.3599 263.4749 274.3877 282.7150 305.6256 333.2372 361.7571 390.4721 394.6262 402.4402 408.8924 434.6387 444.6987 456.0497 476.3246 513.9841 517.2844 525.4941 552.8327 559.3073 572.7889 613.8308 617.0392 631.0169 685.2626 690.9361 714.8115 718.3445 739.2953 755.8587 762.1447 779.3322 789.2127 815.9208 823.8100 831.9410 836.3335 843.3162 873.6999 918.5990 919.2739 948.8955 956.0274 969.9327 975.5361 977.8136 1001.0259 1028.4965 1031.3424 1036.2967 1043.8219 1051.0983 1061.5610 1071.0702 1079.5600 1088.8656 1098.6744 1111.5923 1140.0494 1148.8562 1161.4607 1171.0169 1180.4964 1188.7988 1199.7742 1206.1777 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