Gaussian 09 GINC-KIMIK2077 CBGUSER 000213569 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 334.26889999999975 0 1 AuxInfo=1/0/N:14,15,26,27,22,23,24,25,18,19,20,21,10,11,8,9,6,16,17,7,12,13,1,2,4,3,5/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)(21,22)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,27.2/rA:54NNN2N2N2CC3CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4s6;s1;s2;s8;s9;s1s4s5;s2s3s5;s6;s6;s10;s11;s16;s16;s17;s17;s18;s19;s20;s21;s22s23;s24s25;s6;s8;s8;s9;s9;s10;s10;s11;s11;s1;s2;s14;s14;s14;s15;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14150.inp" -scrdir="/scratch/" chk=000213569.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 000213569 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 8 12 37 9 13 38 7 13 7 12 12 13 7 14 15 28 10 29 30 11 31 32 16 33 34 17 35 36 39 40 41 42 43 44 18 19 20 21 22 45 23 46 24 47 25 48 26 49 26 50 27 51 27 52 53 54 1.4795 1.3823 1.0206 1.4795 1.3818 1.0206 1.3679 1.3945 1.3656 1.3956 1.3849 1.3855 1.5249 1.5305 1.5304 1.1242 1.5409 1.1134 1.1176 1.5409 1.1134 1.1176 1.5028 1.1119 1.1081 1.5028 1.1081 1.1118 1.0962 1.095 1.0991 1.0991 1.0951 1.0958 1.4035 1.4029 1.4029 1.4035 1.3974 1.0878 1.3969 1.0959 1.3969 1.0959 1.3974 1.0878 1.3985 1.0889 1.3986 1.0887 1.3986 1.0887 1.3985 1.0889 1.0878 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 8 8 12 9 9 13 7 7 12 7 7 7 14 14 15 3 3 4 1 1 1 10 10 29 2 2 2 11 11 31 8 8 8 16 16 33 9 9 9 17 17 35 1 1 4 2 2 3 6 6 6 39 39 40 6 6 6 42 42 43 10 10 18 11 11 20 16 16 22 16 16 23 17 17 24 17 17 25 18 18 26 19 19 26 20 20 27 21 21 27 22 22 23 24 24 25 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 25 25 25 26 26 26 27 27 27 12 37 37 13 38 38 13 12 13 14 15 28 15 28 28 4 6 6 10 29 30 29 30 30 11 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 4 5 5 3 5 5 39 40 41 40 41 41 42 43 44 43 44 44 18 19 19 20 21 21 22 45 45 23 46 46 24 47 47 25 48 48 26 49 49 26 50 50 27 51 51 27 52 52 23 53 53 25 54 54 122.0737 117.4901 117.3137 122.1162 117.5325 117.3389 116.3065 116.1251 114.6894 109.4152 109.645 108.0229 112.0897 108.7788 108.7967 124.163 116.4233 119.4126 111.8533 107.7007 109.6214 110.6737 109.793 107.0619 111.8292 107.7121 109.6344 110.6724 109.7977 107.0594 110.1686 109.3661 110.6306 110.6712 110.8401 105.0515 110.1688 110.6246 109.3736 110.843 110.6748 105.043 115.7959 119.7528 124.4156 115.9605 119.7958 124.2088 111.4531 111.1 111.3258 107.7956 107.3532 107.6202 111.2959 111.0518 111.4893 107.5707 107.4424 107.8003 120.2393 120.2066 119.5524 120.2077 120.2383 119.5522 120.0799 120.1196 119.8005 120.1458 120.0673 119.7869 120.1459 120.0667 119.7873 120.08 120.1171 119.8027 120.2417 119.8238 119.9345 120.2137 119.8725 119.9138 120.2135 119.8722 119.9142 120.2417 119.8247 119.9336 119.7664 120.1122 120.1214 119.7665 120.1231 120.1104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 12 12 12 37 37 37 8 8 37 37 13 13 13 38 38 38 9 9 38 38 13 13 7 7 12 12 7 7 13 13 12 12 14 14 15 15 28 28 7 7 7 15 15 15 28 28 28 7 7 7 14 14 14 28 28 28 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 8 8 33 33 34 34 9 9 35 35 36 36 10 10 19 19 10 10 18 18 11 11 21 21 11 11 20 20 16 16 45 45 16 16 46 46 17 17 47 47 17 17 48 48 18 18 49 49 19 19 50 50 20 20 51 51 21 21 52 52 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 13 13 13 13 7 7 13 13 7 7 12 12 12 12 13 13 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 10 29 30 10 29 30 4 5 4 5 11 31 32 11 31 32 3 5 3 5 4 6 2 5 3 6 1 5 1 4 2 3 3 4 3 4 3 4 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 16 33 34 16 33 34 16 33 34 17 35 36 17 35 36 17 35 36 18 19 18 19 18 19 20 21 20 21 20 21 22 45 22 45 23 46 23 46 24 47 24 47 25 48 25 48 26 49 26 49 26 50 26 50 27 51 27 51 27 52 27 52 23 53 23 53 22 53 22 53 25 54 25 54 24 54 24 54 81.7296 -156.4485 -40.2967 -77.7456 44.0763 160.2282 -170.5344 11.544 -11.0251 171.0533 -81.9414 156.2459 40.0837 77.8913 -43.9214 -160.0836 170.6772 -11.3811 10.8076 -171.2507 0.439 -179.9393 175.8155 -2.0246 -0.4553 179.9335 -175.7459 2.0668 174.315 -3.4166 -174.3728 3.3893 117.9092 -62.4501 -118.7793 60.8614 -0.3599 179.2808 -59.1882 -179.427 60.6422 178.9587 58.7199 -61.2109 58.6086 -61.6302 178.439 -60.6857 179.4985 59.2622 61.0359 -58.7799 -179.0162 -178.6244 61.5598 -58.6765 173.9077 -64.2405 51.0022 53.8106 175.6624 -69.0949 -64.1644 57.6873 172.9301 -173.9272 -51.0219 64.2115 -53.8328 69.0725 -175.694 64.1415 -172.9532 -57.7198 -93.8098 85.7032 145.1155 -35.3714 28.9728 -151.5141 -85.6828 93.831 151.54 -28.9463 35.4039 -145.0824 179.6823 -0.4426 0.166 -179.9588 -179.6531 0.4592 -0.1368 179.9756 179.6527 -0.4584 0.1357 -179.9754 -179.6826 0.4419 -0.1657 179.9588 -0.1075 179.8725 -179.9831 -0.0031 0.0487 -179.9163 179.9366 -0.0284 -0.0474 179.9187 -179.9366 0.0295 0.1077 -179.8726 179.9836 0.0033 0.0185 179.9723 -179.9615 -0.0077 0.011 -179.9428 179.976 0.0222 -0.0117 179.9428 -179.9777 -0.0233 -0.0185 -179.973 179.9618 0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 324 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 54 54 54 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= 23436 NPrTT= 118989 LenC2= 18989 LenP2D= 56788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.79D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00201 0.00250 0.00362 0.00364 0.00413 0.00440 0.00487 0.00612 0.00661 0.00954 0.01523 0.01548 0.01848 0.01894 0.01982 0.02049 0.02074 0.02082 0.02093 0.02100 0.02105 0.02107 0.02109 0.02113 0.02115 0.02116 0.02117 0.02118 0.02123 0.02140 0.02150 0.02236 0.03473 0.03603 0.03980 0.04142 0.04176 0.04378 0.04680 0.04718 0.05001 0.05323 0.05365 0.05436 0.05476 0.05554 0.05558 0.05661 0.05662 0.05767 0.05854 0.08915 0.09074 0.09443 0.09553 0.12573 0.12728 0.12945 0.13590 0.15218 0.15807 0.15985 0.15996 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16004 0.16017 0.16024 0.16046 0.16054 0.16143 0.16775 0.17782 0.21724 0.21901 0.21981 0.22001 0.22002 0.22061 0.22267 0.22522 0.23427 0.23477 0.24093 0.24763 0.24962 0.25005 0.25119 0.25338 0.25654 0.26461 0.27261 0.28105 0.28814 0.29449 0.29532 0.29996 0.31274 0.31822 0.31952 0.32147 0.32245 0.32298 0.32414 0.32500 0.32794 0.32808 0.32874 0.33787 0.33830 0.34125 0.34142 0.34181 0.34241 0.34327 0.34499 0.34766 0.34936 0.34952 0.34960 0.35010 0.35050 0.35073 0.35078 0.35226 0.37370 0.41619 0.41644 0.41715 0.41830 0.43616 0.43723 0.44242 0.44529 0.45267 0.45323 0.45524 0.45849 0.45891 0.46105 0.46175 0.47674 0.47972 0.48770 0.49134 0.51013 0.53321 0.58339 0.79143 RFO step: Lambda=-1.98875372D-08. 1 2 3 0.00131232 0.00000105 0.00000000 0.00000053 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 2.77074 2.59280 1.92896 2.76835 2.59453 1.93116 2.58214 2.61833 2.58280 2.60930 2.59339 2.58862 2.87281 2.93078 2.93023 2.08831 2.94577 2.08873 2.08606 2.94853 2.09197 2.08244 2.87311 2.08986 2.08997 2.87357 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2.08911 2.08658 2.08656 2.08910 2.08858 2.68076 2.68417 2.68105 2.68264 2.67230 2.07374 2.66874 2.07355 2.67119 2.07321 2.67027 2.07441 2.67203 2.07131 2.67368 2.07151 2.67220 2.07138 2.67337 2.07124 2.07084 2.07079 2.16748 2.10844 2.00716 2.18309 2.09873 1.99867 2.00633 2.00956 1.99070 1.92738 1.92794 1.85318 1.93748 1.90728 1.90854 2.17897 2.05336 2.05086 1.97819 1.89116 1.89317 1.91582 1.89859 1.88467 1.96814 1.90918 1.87515 1.90715 1.91646 1.88589 1.94350 1.86913 1.90280 1.93491 1.93195 1.87925 1.94525 1.89555 1.88710 1.92574 1.93488 1.87318 2.02492 2.06832 2.18992 2.01321 2.07940 2.19057 1.94226 1.92307 1.92173 1.88804 1.89031 1.89735 1.92170 1.92322 1.94235 1.89722 1.89022 1.88804 2.11750 2.09935 2.06583 2.10853 2.10750 2.06634 2.11018 2.08298 2.09000 2.11113 2.08485 2.08720 2.11067 2.08552 2.08693 2.11039 2.08402 2.08871 2.09698 2.09217 2.09403 2.09646 2.08972 2.09700 2.09640 2.08879 2.09796 2.09646 2.09271 2.09400 2.08578 2.09830 2.09910 2.08611 2.09891 2.09815 1.43400 -2.71826 -0.67644 -1.69087 0.44006 2.48187 3.12173 -0.01242 -0.03572 3.11333 -1.80027 2.35689 0.31383 1.25796 -0.86806 -2.91112 3.08594 -0.05962 0.02348 -3.12208 -0.01180 3.13198 3.13499 -0.00234 0.00552 -3.13826 -3.11746 0.01610 3.10540 -0.02797 -3.11658 0.02061 2.05794 -1.08162 -2.07524 1.06838 -0.00775 3.13587 -1.03293 -3.12718 1.06330 3.10581 1.01156 -1.08114 0.99939 -1.09487 3.09562 -1.05788 3.13269 1.03826 1.08624 -1.00637 -3.10080 -3.09127 1.09930 -0.99512 -3.12894 -1.01098 1.01762 1.03712 -3.12810 -1.09950 -1.02156 1.09641 3.12501 -3.13012 -1.00506 1.02224 -1.00295 1.12211 -3.13377 1.06263 -3.09549 -1.06819 -1.81460 1.29243 2.38943 -0.78672 0.30513 -2.87102 -1.64131 1.45633 2.53440 -0.65114 0.46168 -2.72387 3.10877 -0.03844 0.00109 3.13707 -3.11004 0.03511 -0.00199 -3.14003 3.09715 -0.05745 -0.00150 3.12708 -3.09818 0.05513 0.00051 -3.12937 -0.00091 3.13769 -3.13686 0.00174 0.00272 -3.13971 3.14075 -0.00167 0.00052 3.13346 -3.12805 0.00489 0.00148 -3.13487 3.13132 -0.00503 0.00158 3.14084 -3.13702 0.00224 -0.00248 3.14145 3.13995 0.00069 0.00148 3.13651 -3.13142 0.00362 -0.00246 -3.13750 3.13388 -0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.006399 0.001312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.187812e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 8 12 37 9 13 38 7 13 7 12 12 13 7 14 15 28 10 29 30 11 31 32 16 33 34 17 35 36 39 40 41 42 43 44 18 19 20 21 22 45 23 46 24 47 25 48 26 49 26 50 27 51 27 52 53 54 1.4662 1.3721 1.0208 1.4649 1.373 1.0219 1.3664 1.3856 1.3668 1.3808 1.3724 1.3698 1.5202 1.5509 1.5506 1.1051 1.5588 1.1053 1.1039 1.5603 1.107 1.102 1.5204 1.1059 1.106 1.5206 1.1076 1.1053 1.1052 1.1055 1.1042 1.1042 1.1055 1.1052 1.4186 1.4204 1.4188 1.4196 1.4141 1.0974 1.4122 1.0973 1.4135 1.0971 1.4131 1.0977 1.414 1.0961 1.4149 1.0962 1.4141 1.0961 1.4147 1.0961 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 8 8 12 9 9 13 7 7 12 7 7 7 14 14 15 3 3 4 1 1 1 10 10 29 2 2 2 11 11 31 8 8 8 16 16 33 9 9 9 17 17 35 1 1 4 2 2 3 6 6 6 39 39 40 6 6 6 42 42 43 10 10 18 11 11 20 16 16 22 16 16 23 17 17 24 17 17 25 18 18 26 19 19 26 20 20 27 21 21 27 22 22 23 24 24 25 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 25 25 25 26 26 26 27 27 27 12 37 37 13 38 38 13 12 13 14 15 28 15 28 28 4 6 6 10 29 30 29 30 30 11 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 4 5 5 3 5 5 39 40 41 40 41 41 42 43 44 43 44 44 18 19 19 20 21 21 22 45 45 23 46 46 24 47 47 25 48 48 26 49 49 26 50 50 27 51 51 27 52 52 23 53 53 25 54 54 124.1855 120.807 115.0017 125.0774 120.2457 114.516 114.9537 115.1388 114.0589 110.4298 110.4638 106.1777 111.01 109.2786 109.3527 124.8463 117.649 117.5046 113.3379 108.3558 108.4706 109.7695 108.7839 107.9834 112.7653 109.3953 107.4301 109.272 109.8077 108.0516 111.3575 107.0946 109.0211 110.8582 110.6904 107.6759 111.4505 108.6112 108.1259 110.3336 110.8584 107.3285 116.02 118.5049 125.4735 115.3508 119.1384 125.5104 111.2833 110.184 110.1073 108.1761 108.3073 108.7098 110.1056 110.1923 111.2893 108.7026 108.3013 108.1763 121.3223 120.2843 118.3646 120.8051 120.7543 118.3939 120.9039 119.3471 119.7482 120.9586 119.4491 119.5921 120.9329 119.487 119.5759 120.9151 119.4063 119.6752 120.148 119.8732 119.9786 120.1175 119.734 120.1485 120.113 119.681 120.2042 120.1188 119.903 119.9775 119.5072 120.2233 120.2693 119.5262 120.2583 120.2144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 12 12 12 37 37 37 8 8 37 37 13 13 13 38 38 38 9 9 38 38 13 13 7 7 12 12 7 7 13 13 12 12 14 14 15 15 28 28 7 7 7 15 15 15 28 28 28 7 7 7 14 14 14 28 28 28 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 8 8 33 33 34 34 9 9 35 35 36 36 10 10 19 19 10 10 18 18 11 11 21 21 11 11 20 20 16 16 45 45 16 16 46 46 17 17 47 47 17 17 48 48 18 18 49 49 19 19 50 50 20 20 51 51 21 21 52 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 13 13 13 13 7 7 13 13 7 7 12 12 12 12 13 13 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 10 29 30 10 29 30 4 5 4 5 11 31 32 11 31 32 3 5 3 5 4 6 2 5 3 6 1 5 1 4 2 3 3 4 3 4 3 4 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 16 33 34 16 33 34 16 33 34 17 35 36 17 35 36 17 35 36 18 19 18 19 18 19 20 21 20 21 20 21 22 45 22 45 23 46 23 46 24 47 24 47 25 48 25 48 26 49 26 49 26 50 26 50 27 51 27 51 27 52 27 52 23 53 23 53 22 53 22 53 25 54 25 54 24 54 24 82.1798 -155.7283 -38.7412 -96.9043 25.1876 142.1747 178.8408 -0.7332 -2.0272 178.3987 -103.1728 135.0096 17.9537 71.9557 -49.8618 -166.9177 176.7557 -3.4768 1.3804 -178.852 -0.6739 179.4558 179.6107 -0.1399 0.3208 -179.8087 -178.6268 0.9136 177.9332 -1.5968 -178.5592 1.1827 117.9045 -61.9755 -118.909 61.211 -0.449 179.671 -59.1802 -179.1721 60.9255 177.9514 57.9595 -61.9429 57.2603 -62.7315 177.366 -60.606 179.4962 59.4948 62.2428 -57.655 -177.6564 -177.11 62.9923 -57.0092 -179.289 -57.9405 58.2932 59.4102 -179.2413 -63.0076 -58.5449 62.8036 179.0373 -179.3727 -57.6195 58.5439 -57.4856 64.2676 -179.569 60.8637 -177.3831 -61.2197 -103.8797 74.1352 136.9925 -44.9925 17.5708 -164.4143 -93.9701 83.5051 145.2804 -37.2445 26.5216 -156.0033 178.1163 -2.2093 0.0643 179.7387 -178.1901 2.0124 -0.1171 -179.9147 177.4439 -3.3031 -0.0896 179.1634 -177.5038 3.1677 0.031 -179.2975 -0.0522 179.7757 -179.7253 0.1026 0.1579 -179.8902 179.9551 -0.0929 0.0319 179.5385 -179.2204 0.2862 0.0853 -179.6149 179.412 -0.2882 0.0901 179.9552 -179.7376 0.1275 -0.1424 179.9926 179.9059 0.0409 0.0854 179.7106 -179.4186 0.2066 -0.1433 -179.7687 179.5567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26889999999975 AuxInfo=1/0/N:14,15,26,27,22,23,24,25,18,19,20,21,10,11,8,9,6,16,17,7,12,13,1,2,4,3,5/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)(21,22)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,27.2/rA:54NNN2N2N2CC3CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4s6;s1;s2;s8;s9;s1s4s5;s2s3s5;s6;s6;s10;s11;s16;s16;s17;s17;s18;s19;s20;s21;s22s23;s24s25;s6;s8;s8;s9;s9;s10;s10;s11;s11;s1;s2;s14;s14;s14;s15;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2047444 0.1121189 0.0752559 -10.00343 -10.00226 -9.96346 -9.93768 -9.93754 -9.91322 -9.91321 -9.90545 -9.90543 -9.90495 -9.90494 -9.90359 -9.90358 -9.90304 -9.90303 -9.90259 -9.90257 -9.90157 -9.90150 -9.89732 -9.86898 -9.86831 -0.93093 -0.87693 -0.84826 -0.79987 -0.78959 -0.78795 -0.77861 -0.72003 -0.71677 -0.71053 -0.68300 -0.67987 -0.66037 -0.65725 -0.60669 -0.60469 -0.60289 -0.57356 -0.56618 -0.55434 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-0.24388 0.04128 -0.08391 -0.13154 -0.17785 -0.01171 -0.24252 0.39813 0.01716 -0.00110 -0.14306 0.71319 0.52198 0.67977 -0.26761 0.05729 0.09156 -0.22013 -0.13944 0.00988 -0.05303 -0.22038 -0.02479 -0.13152 0.27111 0.08728 -0.23109 0.00553 -0.04867 -0.14266 -0.17144 -0.18588 0.23147 -0.06441 -0.10949 -0.44487 -0.20752 0.09811 0.00720 -0.65939 0.63301 2.06246 0.53865 -0.27316 -1.13948 0.17561 0.95748 -1.08889 0.24980 -0.35008 -0.33796 -0.71343 -0.37305 -0.49189 -0.41199 -0.01888 -0.62509 0.38016 -0.30097 0.01322 0.25484 -0.16958 0.37444 0.10620 0.11796 -0.14096 -0.00468 0.06088 0.16541 0.31365 -0.06322 -0.03928 0.14666 0.13871 0.18534 -0.08357 -0.18654 0.03226 0.13446 -0.28427 -0.34974 2.68959 -0.09779 1.39191 0.19496 0.90024 2.07304 0.12041 -0.75230 -0.34512 0.01115 -0.11351 -0.31461 -0.16953 0.13259 0.37541 -0.15599 -0.32385 0.47178 0.01663 0.37305 -0.10427 -0.00652 0.02292 0.13636 0.20100 -0.09008 -0.13215 -0.29450 0.11490 0.22796 0.22562 0.42948 0.26590 -0.14608 0.33913 0.50580 0.14291 -0.08744 -0.84197 -0.08657 0.15308 1.14735 -0.15671 -0.96284 0.11946 -0.84550 -0.08513 0.01255 -0.00009 0.45486 -0.96310 -0.10766 0.04689 0.38632 -0.71696 -0.20482 -0.66976 -0.09902 -0.25454 0.07998 0.88658 -1.86828 -1.84614 -1.74300 1.59553 0.12601 0.55906 -0.24867 -0.49438 0.42166 0.45756 0.23341 -0.30581 -1.25077 -0.31709 -1.81336 -0.62830 -0.53235 0.00754 0.10853 -0.07067 0.06361 0.02094 -0.00648 0.01648 0.07758 -0.07751 -0.01757 -0.04055 0.05756 0.00396 -0.00228 0.00249 -0.02059 -0.01443 -0.04395 -0.00413 -0.01006 0.04406 0.03113 -0.01934 -0.02594 0.00172 0.00082 0.00066 -0.00471 -0.00378 1 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -2.0551 0.4257 0.2642 2.1153 -158.7629 -137.6242 -168.3433 4.1326 5.2427 1.9785 -3.8528 17.2860 -13.4332 4.1326 5.2427 1.9785 -118.9254 13.1163 10.6374 -36.3612 9.1473 -1.5859 8.2678 -1.8823 9.6304 -2.5931 -11301.0867 -5707.9490 -645.8172 283.6010 202.9711 417.9109 -199.5609 84.5207 -326.4018 -2908.0471 -2240.3942 -1260.1649 -100.3612 26.6518 115.7158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26889999999975 AuxInfo=1/0/N:14,15,26,27,22,23,24,25,18,19,20,21,10,11,8,9,6,16,17,7,12,13,1,2,4,3,5/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)(21,22)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,27.2/rA:54NNN2N2N2CC3CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4s6;s1;s2;s8;s9;s1s4s5;s2s3s5;s6;s6;s10;s11;s16;s16;s17;s17;s18;s19;s20;s21;s22s23;s24s25;s6;s8;s8;s9;s9;s10;s10;s11;s11;s1;s2;s14;s14;s14;s15;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2157704 0.1073744 0.0746250 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= 299 299 299 300 301 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 23436 NPrTT= 118989 LenC2= 18970 LenP2D= 56627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 9.45D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 303 303 303 303 303 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1126.31523065675 -1126.45827128273 -0.143040625983 -1126.77604232938 -0.317771046653 -1126.78012919918 -0.004086869794 -1126.80192225045 -0.021793051272 -1126.80435889073 -0.002436640276 -1126.80447193995 -0.000113049228 -1126.80448767353 -0.000015733572 -1126.80443827671 0.000049396815 -1126.80445256224 -0.000014285533 -1126.80444850426 0.000004057982 -1126.80445323768 -0.000004733414 -1126.80445339155 -0.000000153877 -1126.80445339261 -0.000000001059 -1126.80445339288 -0.000000000268 -1126.80445339291 -0.000000000032 -1126.80445339 16 1.121540818346e+03 -7.227298632020e+03 2.674783014256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 402653184 MDV= 402437651 LenX= 402437651 LenY= 402332234 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. -8.08556026e-01 1.67501834e-01 1.03958372e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013270594 -0.010424150 0.000648006 -0.008283523 0.014370564 0.002959502 -0.008210768 -0.004277550 -0.003845339 -0.004130483 0.005733220 -0.002353477 0.003060002 -0.000715139 -0.001020186 -0.005979470 -0.008326232 -0.001426393 -0.010268863 -0.007377381 0.000393922 0.007101708 -0.001580208 -0.010600334 0.007454664 0.000721421 -0.010171443 0.001926718 -0.005850844 0.008871425 0.003638932 0.003033182 0.009594134 0.011982523 -0.009831116 -0.000450131 0.012589857 0.006770624 0.000465644 0.004077306 0.005199472 -0.004727618 0.001965164 0.004869180 0.005918926 0.008087633 -0.003668168 0.006508793 0.008680187 -0.000805545 0.006820127 0.001714683 0.002696996 -0.000060822 0.000997970 -0.006690010 -0.002164094 0.003463556 0.006040442 -0.000937367 0.000685927 -0.003114821 -0.000611781 -0.001547980 0.011236018 0.000843128 -0.008053923 -0.006454453 -0.003203516 -0.005094900 0.009446416 -0.001727741 -0.005608527 -0.009786928 -0.001167654 -0.009368313 0.003697309 -0.000976184 -0.010025601 0.000230439 -0.001309654 -0.005354838 0.011290956 -0.000804018 -0.000489175 -0.003292821 0.003397710 0.006805760 0.004130802 0.005998609 0.000698659 0.002586333 0.003913917 0.004737273 -0.007358647 0.004827667 0.000658879 0.001516407 -0.004595931 0.000786798 0.002370055 -0.003364761 -0.000089623 -0.001823849 -0.003726826 0.000134905 -0.000748290 -0.004738013 0.004686483 -0.003535808 -0.001199524 0.005702747 0.001766004 -0.000669123 -0.001515374 -0.002808287 -0.005177806 0.006595691 -0.002607729 0.002031400 -0.001716619 0.003607631 0.001295070 -0.001149332 0.003761458 -0.001529894 0.006761451 -0.002542948 0.000844758 -0.003721755 -0.003274233 0.004053417 0.005144259 0.002799813 0.001974033 0.002126421 0.006371770 0.001429998 -0.000406089 -0.006824248 0.000165546 0.003684633 -0.004789060 0.001257469 -0.001097831 0.004768900 0.000748092 -0.004329030 -0.002789493 -0.001044995 -0.002968975 0.004311507 -0.000387821 -0.002778745 -0.004095098 -0.000095498 -0.005059501 0.002020468 -0.000340619 -0.005430958 0.000045668 -0.000532730 0.014370564 0.005154523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1126.82021967958 -1126.82023057342 -0.000010893846 -1126.82023051481 0.000000058607 -1126.82023060318 -0.000000088364 -1126.82023060766 -0.000000004478 -1126.82023060819 -0.000000000533 -1126.82023060826 -0.000000000073 -1126.82023060827 -0.000000000005 -1126.82023061 8 1.121069279347e+03 -7.206325099684e+03 2.664655067747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 402653184 MDV= 402437651 LenX= 402437651 LenY= 402332234 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.023620 -14.023112 -13.990362 -13.983973 -13.982956 -10.001168 -10.000522 -9.964305 -9.936141 -9.935715 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22.045100 15.956903 15.956726 15.955822 15.958811 15.958537 15.955724 15.955685 15.955965 15.955752 15.955993 15.956175 15.955023 15.955679 15.956217 15.956452 15.955101 15.954668 15.954375 15.956298 15.957818 15.957148 15.957215 1.800698 1.906129 1.894953 2.047387 1.941632 1.506264 1.579688 1.493419 1.533021 1.462740 1.597278 1.608212 1.624380 1.673800 1.653894 1.683274 1.350643 1.497504 1.563134 1.419639 1.438151 1.450440 1.448373 1.455368 1.476852 1.527881 0.998293 1.007562 1.541597 1.371505 1.389600 1.206005 1.364099 1.256639 1.254681 1.374357 1.256303 1.219438 1.102385 1.185272 1.204309 1.196152 1.247239 1.278017 1.222379 1.282859 1.125146 1.074886 1.057721 1.125143 1.202002 1.498649 1.157183 1.229946 1.428100 1.435440 1.322103 1.264622 1.313724 1.620096 1.223141 1.483345 1.125692 1.153209 1.280134 1.235566 1.768732 1.897749 1.849681 1.804906 1.844179 1.475832 1.382426 1.384914 1.478304 1.890488 1.289135 1.212940 1.237756 2.109029 1.287612 1.490752 1.234876 1.325896 1.281772 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4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.15914 0.83116 0.82277 0.72408 0.97624 0.95755 1.17713 0.11682 0.09705 0.45097 1.15914 0.83116 0.82294 0.72295 0.96383 0.97131 1.17579 0.09471 0.12071 0.44972 1.15973 0.83033 0.88328 0.73624 0.91553 1.10882 0.91168 -0.04316 0.29686 0.30007 1.15969 0.83037 0.87714 0.74548 0.97703 1.04430 0.92403 0.10244 0.13719 0.31802 1.15964 0.83045 0.87379 0.73287 1.10513 0.90246 0.94717 0.29153 -0.06528 0.33974 1.17430 0.81407 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0.77800 0.15993 0.10552 0.25090 1.17435 0.81385 0.75367 0.53057 0.91912 0.93447 0.77719 0.02016 0.17267 0.24532 1.17435 0.81385 0.75370 0.53033 0.92569 0.93327 0.77178 0.06929 0.11911 0.24973 1.17436 0.81402 0.75231 0.53919 0.92642 0.93289 0.77164 0.09105 0.17352 0.25155 1.17439 0.81412 0.75630 0.50925 0.91795 0.93952 0.76316 -0.02628 0.15196 0.23033 1.17438 0.81406 0.75604 0.50688 0.93183 0.92541 0.76554 0.08712 0.01568 0.23759 1.17438 0.81406 0.75605 0.50680 0.92624 0.93786 0.75867 0.01047 0.08960 0.24035 1.17439 0.81412 0.75631 0.50921 0.92546 0.93847 0.75667 0.02339 0.09488 0.23773 1.17438 0.81413 0.75428 0.52694 0.93572 0.91661 0.77086 0.12686 0.01129 0.23060 1.17438 0.81413 0.75429 0.52691 0.94110 0.91654 0.76555 0.14794 -0.02050 0.24130 0.50713 0.26222 0.51194 0.24923 0.50453 0.24209 0.51191 0.24899 0.50452 0.24205 0.50912 0.25382 0.51276 0.27828 0.51273 0.27815 0.50914 0.25383 0.49230 0.19649 0.49206 0.19531 0.51483 0.25867 0.51549 0.26745 0.51055 0.25384 0.51064 0.25433 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-0.000000425 -0.000001430 0.000002865 0.000002740 0.000000966 0.000006218 -0.000001894 0.000003540 -0.000007014 0.000004797 0.000000909 -0.000001488 0.000003062 -0.000020906 0.000001010 0.000002274 0.000002581 -0.000004426 0.000003035 -0.000000787 0.000001304 -0.000000175 0.000000195 0.000000640 -0.000000872 0.000001816 -0.000004445 0.000001922 0.000000600 0.000000507 0.000002178 -0.000002712 -0.000002585 -0.000004399 -0.000004573 -0.000004509 0.000007332 -0.000000371 -0.000010869 -0.000006438 -0.000003692 -0.000001457 0.000004208 -0.000000915 0.000000438 -0.000003192 0.000000335 0.000000559 -0.000000788 -0.000000933 0.000000514 -0.000000567 -0.000000283 0.000001799 0.000001851 -0.000000590 0.000002793 -0.000001478 0.000001046 0.000003441 -0.000000908 0.000000435 334.26889999999975 AuxInfo=1/0/N:14,15,26,27,22,23,24,25,18,19,20,21,10,11,8,9,6,16,17,7,12,13,1,2,4,3,5/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)(21,22)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,27.2/rA:54NNN2N2N2CC3CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4s6;s1;s2;s8;s9;s1s4s5;s2s3s5;s6;s6;s10;s11;s16;s16;s17;s17;s18;s19;s20;s21;s22s23;s24s25;s6;s8;s8;s9;s9;s10;s10;s11;s11;s1;s2;s14;s14;s14;s15;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000213569 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H27N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 334.26889999999975 0 1 AuxInfo=1/0/N:14,15,26,27,22,23,24,25,18,19,20,21,10,11,8,9,6,16,17,7,12,13,1,2,4,3,5/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)(21,22)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,27.2/rA:54NNN2N2N2CC3CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4s6;s1;s2;s8;s9;s1s4s5;s2s3s5;s6;s6;s10;s11;s16;s16;s17;s17;s18;s19;s20;s21;s22s23;s24s25;s6;s8;s8;s9;s9;s10;s10;s11;s11;s1;s2;s14;s14;s14;s15;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2590.inp" -scrdir="/scratch/" chk=000213569-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 000213569 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000228 0.000046 0.084268 0.023566 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.633119e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2293.7805110709 324 756 324 97 97 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 54 54 54 1.00e+00 60 F C22H27N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26889999999975 AuxInfo=1/0/N:14,15,26,27,22,23,24,25,18,19,20,21,10,11,8,9,6,16,17,7,12,13,1,2,4,3,5/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)(21,22)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,27.2/rA:54NNN2N2N2CC3CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4s6;s1;s2;s8;s9;s1s4s5;s2s3s5;s6;s6;s10;s11;s16;s16;s17;s17;s18;s19;s20;s21;s22s23;s24s25;s6;s8;s8;s9;s9;s10;s10;s11;s11;s1;s2;s14;s14;s14;s15;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2157704 0.1073743 0.0746250 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= 23436 NPrTT= 118989 LenC2= 18970 LenP2D= 56627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 9.45D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 303 303 303 303 303 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1126.35328037382 -1126.49288331998 -0.139602946162 -1126.79763315780 -0.304749837824 -1126.80117445131 -0.003541293511 -1126.81795575634 -0.016781305028 -1126.82011432923 -0.002158572892 -1126.82022383649 -0.000109507253 -1126.82024132149 -0.000017484999 -1126.82021157572 0.000029745763 -1126.82022713201 -0.000015556287 -1126.82022477108 0.000002360926 -1126.82022757710 -0.000002806013 -1126.82022765906 -0.000000081963 -1126.82022765983 -0.000000000774 -1126.82022765996 -0.000000000128 -1126.82022766001 -0.000000000046 -1126.82022766 16 1.121069226681e+03 -7.206324839477e+03 2.664654874065e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338014 IEndB= 338014 NGot= 402653184 MDV= 402437111 LenX= 402437111 LenY= 402331694 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652316 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= 670000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 5.84D+02 1.04D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.63D+02 2.43D+00. 162 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 6.46D-01 5.40D-02. 162 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.98D-04 8.51D-04. 90 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 3.24D-08 1.09D-05. 10 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 3.68D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 3.11D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 750 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.615 -5.770 302.641 22.248 24.003 158.702 596.410 -10.684 593.107 61.401 68.365 268.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10899.200S 2017-11-17T00:23:26.000+01:00 -14.02362 -14.02312 -13.99037 -13.98398 -13.98297 -10.00118 -10.00053 -9.96432 -9.93615 -9.93572 -9.91712 -9.91516 -9.90815 -9.90692 -9.90674 -9.90660 -9.90631 -9.90584 -9.90538 -9.90482 -9.90478 -9.90452 -9.90253 -9.89986 -9.89746 -9.87323 -9.87305 -0.93906 -0.88140 -0.85087 -0.80454 -0.78673 -0.77837 -0.77607 -0.71573 -0.71145 -0.70668 -0.67489 -0.67292 -0.65995 -0.65651 -0.60428 -0.60345 -0.60311 -0.57503 -0.56698 -0.54721 -0.54482 -0.52466 -0.52360 -0.51561 -0.50209 -0.48573 -0.46173 -0.45888 -0.44081 -0.43347 -0.42419 -0.41679 -0.41162 -0.41005 -0.40394 -0.40137 -0.38790 -0.38226 -0.37615 -0.37524 -0.37386 -0.37031 -0.36792 -0.36467 -0.35479 -0.35248 -0.34624 -0.32736 -0.32473 -0.31818 -0.31642 -0.31113 -0.31071 -0.30644 -0.30066 -0.29813 -0.29608 -0.29520 -0.29125 -0.28733 -0.27794 -0.26444 -0.22820 -0.22493 -0.22370 -0.22170 -0.20387 -0.20195 -0.20155 -0.19318 -0.04804 -0.04172 -0.04099 -0.03684 -0.03550 -0.02840 0.06245 0.06734 0.07315 0.08155 0.08625 0.08843 0.09374 0.10071 0.10621 0.10997 0.11177 0.12200 0.12557 0.12771 0.12919 0.12998 0.13077 0.13144 0.14091 0.14335 0.14763 0.15187 0.15486 0.15659 0.15838 0.15998 0.16483 0.17055 0.17463 0.17804 0.17993 0.18418 0.18934 0.18950 0.19795 0.20069 0.20187 0.20217 0.21100 0.21500 0.21604 0.22996 0.23026 0.23581 0.23731 0.24063 0.24664 0.24912 0.25669 0.26578 0.27119 0.27290 0.27470 0.28341 0.28817 0.29427 0.29823 0.30238 0.30447 0.30661 0.31151 0.31332 0.31949 0.32338 0.32579 0.33033 0.33623 0.34575 0.34858 0.35058 0.35364 0.35624 0.35778 0.35991 0.36363 0.36610 0.37250 0.37410 0.37863 0.38508 0.38808 0.39597 0.40065 0.40240 0.40641 0.41106 0.41271 0.41985 0.42331 0.42612 0.43054 0.43321 0.43887 0.44087 0.44440 0.45192 0.46300 0.46747 0.46965 0.47420 0.48197 0.48279 0.50392 0.50570 0.50835 0.50938 0.52117 0.52819 0.53574 0.54549 0.56191 0.56933 0.58770 0.58899 0.60681 0.61314 0.61595 0.62395 0.63032 0.64523 0.64957 0.65370 0.66894 0.67192 0.68015 0.68192 0.69130 0.71717 0.72139 0.72286 0.72835 0.74157 0.75290 0.76418 0.76994 0.79092 0.79278 0.79829 0.80760 0.83410 0.86241 0.87537 0.89265 0.89729 0.91341 0.91727 0.91977 0.93207 0.93724 0.93959 0.94980 0.96098 0.96436 0.98596 1.00193 1.00913 1.03059 1.04023 1.05368 1.06552 1.07369 1.07630 1.08149 1.10208 1.10815 1.11334 1.11944 1.12233 1.12492 1.14564 1.15052 1.17721 1.18247 1.18532 1.20345 1.21884 1.22724 1.23872 1.24496 1.25305 1.26867 1.28672 1.31150 1.34341 1.36858 1.38551 1.39079 1.41676 1.45564 1.48828 1.50100 1.53185 1.55499 1.58278 22.31600 22.32547 22.43361 22.46963 22.47905 22.51667 22.53489 22.55629 22.56104 22.57531 22.58100 22.61027 22.63328 22.64473 22.64797 22.67093 22.67618 22.67955 22.68921 22.69272 22.78117 22.78561 31.48347 31.49818 31.53074 31.56041 31.60390 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 N N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.324840 -0.326760 -0.104346 -0.118094 -0.116837 -0.148730 0.069205 -0.408703 -0.401633 -0.547245 -0.549574 0.038439 0.038434 -0.709539 -0.710133 0.496730 0.497051 -0.433464 -0.378283 -0.410724 -0.402417 -0.223343 -0.231075 -0.216482 -0.228670 -0.255695 -0.255685 0.232763 0.232684 0.253348 0.235535 0.255436 0.239434 0.208498 0.202355 0.227665 0.318844 0.315903 0.221258 0.212419 0.233207 0.233467 0.212644 0.220225 0.232061 0.238874 0.240329 0.229963 0.224427 0.229307 0.230437 0.224542 0.228151 0.228639 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 25 26 27 N N N N N C C C C C C C C C C C C C C C C C C C C C C -0.005995 -0.010857 -0.104346 -0.118094 -0.116837 0.084033 0.069205 0.077329 0.089338 -0.099314 -0.119554 0.038439 0.038434 -0.042655 -0.043798 0.496730 0.497051 -0.201403 -0.139410 -0.170395 -0.172454 0.001084 -0.001768 0.013954 -0.004128 -0.027544 -0.027047 0.00000 -6.89864527e-01 1.07468484e-01 -1.04308798e-01 3.73615359e+02 -5.77029872e+00 3.02640839e+02 2.22481763e+01 2.40033922e+01 1.58702459e+02 -5.1413 -0.0006 -0.0003 0.0007 1.2012 4.6595 13.4791 15.4245 19.0107 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3728 15.1463 18.7351 21.0345 26.1150 36.8263 39.9059 52.0602 68.8423 88.1538 89.6363 117.5009 139.8250 160.4215 167.5284 181.0248 206.9345 229.0933 240.6218 247.4787 271.5051 294.8621 296.6860 325.6871 336.1492 344.1854 353.7091 403.8026 407.9670 430.9188 478.6376 501.4403 501.9431 512.1066 554.3773 573.3301 587.3745 598.4406 600.3372 617.1921 617.9498 630.4023 668.8777 704.9869 709.5507 713.3639 716.9131 756.6695 758.7018 785.8905 794.7257 814.0109 816.6231 819.0496 847.2112 852.2377 861.2600 901.9753 912.4014 918.6802 922.9659 937.8773 959.4966 964.5020 974.8876 980.3240 989.7796 990.1574 993.0076 996.9339 1009.5929 1012.1962 1018.8195 1025.3813 1025.9704 1043.9472 1069.4802 1087.2647 1097.7001 1109.9120 1114.9516 1134.2677 1169.7693 1171.2398 1172.0219 1185.2468 1187.4262 1192.4430 1194.7986 1214.6945 1215.6518 1222.7124 1269.3901 1289.2500 1290.3469 1295.1839 1304.3403 1313.2946 1327.0576 1328.7864 1333.7287 1352.3092 1363.8300 1368.0460 1374.4905 1381.6924 1381.8425 1383.6582 1415.4765 1439.7153 1440.2659 1451.3092 1459.3407 1461.9620 1471.4106 1474.7522 1478.7318 1480.6233 1481.8927 1483.1418 1489.2503 1499.2978 1510.5288 1528.2788 1585.0969 1591.7296 1592.3270 1613.3300 1613.5495 2978.9330 2981.1704 2989.1738 2996.5857 2999.2440 3013.9662 3028.4031 3052.3674 3052.5360 3073.5137 3077.6454 3083.7407 3086.8727 3092.0469 3094.8121 3111.8084 3114.4356 3116.2865 3119.8491 3130.8492 3132.1829 3141.7292 3143.9238 3160.8458 3161.8626 3552.8917 3569.1482 3.8397 3.6555 3.9354 4.3336 4.9134 4.0111 3.4111 3.6356 3.8640 4.3394 4.3832 4.2035 3.7894 3.6096 4.0787 4.3123 1.0700 3.5159 1.1768 2.9563 2.9275 3.7508 3.4002 3.2486 3.2819 2.9097 3.4962 2.8121 2.8702 3.0077 4.5167 3.2443 3.2484 5.7675 1.1814 3.4854 1.4028 3.1326 3.8860 6.3444 6.3344 3.3833 3.1600 1.7634 1.8206 8.5174 8.8947 1.8509 1.8143 1.3248 1.2954 4.7988 6.9077 3.7052 3.3242 1.2560 1.2418 8.4364 1.5132 1.4454 1.1663 2.9510 1.4643 2.6520 1.3920 1.3940 6.0424 5.2173 1.3517 1.4094 3.3011 3.8691 1.9426 2.1891 2.1951 1.9271 1.9153 1.6097 1.5285 2.6844 2.3752 2.4406 2.0050 1.0579 1.0645 1.1172 1.1207 1.6176 2.2901 2.5069 2.4710 2.3761 1.7206 1.3927 1.4316 1.2648 1.2746 1.3146 1.2619 1.2694 1.9922 1.4000 1.3306 1.1939 1.5909 5.6535 6.3173 1.4595 2.3917 2.1654 2.1725 1.1804 1.1680 1.0455 1.0496 1.0522 1.1382 1.1780 2.1286 2.1193 1.3602 1.7855 2.5479 5.1572 5.1853 6.0139 5.9897 6.1632 6.1559 1.0343 1.0349 1.0608 1.0591 1.0667 1.0599 1.0850 1.0989 1.1019 1.1006 1.0996 1.1060 1.1007 1.0997 1.0994 1.0875 1.0865 1.0868 1.0864 1.0909 1.0910 1.0959 1.0958 1.1014 1.1014 1.0764 1.0770 0.0004 0.0005 0.0008 0.0011 0.0020 0.0032 0.0032 0.0058 0.0108 0.0199 0.0207 0.0342 0.0437 0.0547 0.0674 0.0833 0.0270 0.1087 0.0401 0.1067 0.1271 0.1921 0.1763 0.2030 0.2185 0.2031 0.2577 0.2702 0.2815 0.3291 0.6097 0.4806 0.4822 0.8912 0.2139 0.6750 0.2852 0.6610 0.8252 1.4239 1.4252 0.7922 0.8330 0.5164 0.5400 2.5538 2.6935 0.6244 0.6153 0.4821 0.4820 1.8735 2.7141 1.4645 1.4058 0.5375 0.5427 4.0439 0.7422 0.7187 0.5854 1.5294 0.7943 1.4536 0.7795 0.7893 3.4877 3.0137 0.7853 0.8253 1.9824 2.3355 1.1880 1.3561 1.3613 1.2374 1.2908 1.1212 1.0851 1.9484 1.7396 1.8500 1.6164 0.8551 0.8616 0.9247 0.9310 1.3552 1.9261 2.1793 2.1515 2.0930 1.6335 1.3639 1.4044 1.2500 1.2776 1.3359 1.3093 1.3205 2.0879 1.5085 1.4582 1.3165 1.7708 6.3590 7.1072 1.6464 2.8234 2.6445 2.6552 1.4649 1.4656 1.3166 1.3388 1.3483 1.4664 1.5216 2.7541 2.7467 1.7775 2.3647 3.4253 7.0969 7.6761 8.9773 8.9478 9.4516 9.4430 5.4079 5.4189 5.5845 5.6035 5.6534 5.6725 5.8628 6.0324 6.0495 6.1254 6.1367 6.1968 6.1796 6.1948 6.2041 6.2046 6.2094 6.2184 6.2300 6.3004 6.3062 6.3730 6.3815 6.4832 6.4875 8.0051 8.0836 0.0324 0.0613 0.1023 0.0501 0.0496 0.1199 0.0296 0.0130 0.0217 0.2447 0.0426 0.2544 0.5350 3.2946 4.5986 1.6086 0.0387 1.2787 0.7624 1.9257 1.6183 1.1011 0.9747 0.4805 1.1283 0.1504 2.4801 0.0157 0.0415 0.5679 16.4042 2.2222 26.8232 12.5876 105.4506 3.5369 73.1129 7.9847 15.4521 0.3923 0.0776 8.4524 3.5978 102.8129 0.5362 14.2752 9.4384 80.3359 2.8305 11.6256 0.9213 2.5556 22.7821 1.7953 1.0121 2.6245 0.3240 9.7218 3.2444 0.3590 5.1500 12.5927 0.1775 4.8816 0.1124 0.0897 0.0816 0.1997 0.1451 0.5603 8.5417 8.7064 3.3939 7.4192 11.2428 9.8711 103.9754 4.5387 7.8854 1.0355 56.6581 6.8169 2.6799 0.1470 0.1171 0.0940 0.3826 25.9306 1.1049 0.2528 1.6170 41.0756 8.5266 7.5502 4.9046 18.7486 30.5157 0.2822 2.7221 2.8590 28.1628 57.7007 58.0020 16.2959 4.3218 0.8559 0.6717 12.7988 203.8867 0.2927 11.1451 64.8248 31.0660 5.7762 1.2463 18.8844 10.4942 20.1580 11.3549 63.1777 9.2031 264.4932 12.8447 1101.8615 456.7240 5.3224 6.2047 1.4012 6.7440 37.9390 41.2425 22.0607 13.5839 48.4530 50.2698 6.9776 19.2032 4.8825 18.1855 72.0281 22.5678 5.1375 6.7312 56.8590 11.1927 8.6642 7.1860 4.0586 1.5970 23.7068 90.8076 9.4087 10.8261 32.7641 50.6418 50.3673 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.03 -0.04 -0.03 0.03 0.10 -0.02 0.02 0.07 0.02 0.02 -0.02 0.00 0.03 0.03 0.00 0.00 0.01 0.00 0.01 0.02 0.03 0.04 -0.02 -0.03 0.04 0.07 0.06 0.09 0.00 -0.06 -0.01 0.03 0.02 0.03 -0.01 -0.01 0.03 0.06 -0.02 -0.14 -0.08 0.06 0.12 -0.07 0.05 0.04 0.02 -0.05 -0.03 -0.01 0.03 0.05 -0.07 0.05 -0.03 0.12 -0.08 -0.07 0.04 -0.01 -0.01 -0.11 0.02 0.00 -0.06 0.03 -0.08 0.14 -0.08 -0.08 0.00 0.00 -0.02 -0.15 0.02 -0.07 0.04 -0.04 -0.06 -0.09 -0.03 0.00 0.11 0.03 0.02 -0.06 0.01 0.01 0.02 -0.01 0.08 0.03 -0.01 0.06 0.10 0.09 0.12 0.06 0.06 0.14 -0.05 -0.05 -0.02 0.00 -0.09 -0.04 0.07 0.04 0.03 -0.07 -0.04 0.03 0.12 -0.06 -0.24 -0.02 -0.02 -0.15 -0.10 0.00 -0.15 -0.19 0.08 0.13 -0.17 0.06 0.12 -0.09 0.08 0.22 -0.01 0.03 0.11 -0.15 0.06 -0.04 0.19 -0.11 -0.09 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