Gaussian 09 GINC-KIMIK2024 CBGUSER 000230504 EM64L-G09RevD.01 4-Jan-2018 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 360.2350999999997 0 1 AuxInfo=1/0/N:27,28,25,26,16,17,23,24,8,9,10,11,14,15,12,13,21,22,19,20,18,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:56OOOOO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s8;s7s9;s8;s9;s12;s13;s12;s13;s5s6s7;s1s14;s2s15;s3s19;s4s20;s16s21;s17s22;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s14;s15;s16;s17;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5309.inp" -scrdir="/scratch/" chk=000230504.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230504 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 16 16 16 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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 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 R57 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 21 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 19 25 20 26 21 27 22 28 18 10 18 37 11 18 38 10 12 29 30 11 13 31 32 33 34 35 36 14 16 15 17 19 39 20 40 23 41 24 42 21 22 23 24 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.3768 1.4516 1.3745 1.4501 1.3919 1.4533 1.3883 1.4487 1.2244 1.4805 1.4103 1.0128 1.4852 1.4242 1.0214 1.5386 1.5041 1.1095 1.1133 1.5409 1.5017 1.1136 1.1087 1.1144 1.1192 1.1126 1.1167 1.4 1.4048 1.4029 1.3992 1.4056 1.088 1.401 1.0889 1.394 1.0917 1.3994 1.0911 1.4134 1.4227 1.4001 1.3941 1.0895 1.0921 1.0966 1.0946 1.0946 1.0945 1.0957 1.0956 1.0927 1.0955 1.0954 1.0944 1.0967 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A97 19 20 21 22 10 10 18 11 11 18 10 10 10 12 12 29 11 11 11 13 13 31 6 6 6 8 8 33 7 7 7 9 9 35 8 8 14 9 9 15 12 12 19 13 13 20 12 12 23 13 13 24 5 5 6 1 1 14 2 2 15 3 3 19 4 4 20 16 16 21 17 17 22 1 1 1 45 45 46 2 2 2 48 48 49 3 3 3 51 51 52 4 4 4 54 54 55 1 2 3 4 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 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 27 28 18 37 37 18 38 38 12 29 30 29 30 30 13 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 14 16 16 15 17 17 19 39 39 20 40 40 23 41 41 24 42 42 6 7 7 14 21 21 15 22 22 19 23 23 20 24 24 21 43 43 22 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 117.8673 118.1825 114.2046 116.8128 118.9428 116.3217 121.3381 116.7552 113.3859 117.8488 114.1809 109.6377 108.669 110.5398 108.4744 104.9006 112.2577 108.887 109.0887 110.5052 110.8403 104.987 112.5563 107.9334 109.1084 109.663 110.6907 106.6813 113.5158 107.2426 108.3921 110.638 109.2139 107.6467 119.3179 120.8579 119.8114 120.4072 119.9341 119.6567 119.9811 121.5211 118.4978 120.0798 121.2273 118.6927 120.4603 120.0831 119.4481 120.7878 120.1233 119.0855 121.9156 122.7929 114.9193 112.6222 127.4887 119.8787 112.595 127.566 119.8356 118.6512 121.5671 119.7074 115.6892 124.6263 119.6708 120.1502 120.3089 119.5409 119.9685 119.0166 121.0119 110.4087 109.6241 102.0045 110.3833 111.6494 112.4807 110.0759 110.0168 101.8293 110.952 111.8468 111.768 110.0247 110.3818 102.1223 111.4273 111.0117 111.5076 110.4573 101.7322 110.4251 111.1188 111.5263 111.1876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 19 19 19 26 26 20 20 20 27 27 21 21 21 28 28 22 22 22 18 18 18 37 37 37 10 10 37 37 18 18 18 38 38 38 11 11 38 38 12 12 12 29 29 29 30 30 30 10 10 29 29 30 30 13 13 13 31 31 31 32 32 32 11 11 31 31 32 32 8 8 16 16 8 8 14 14 9 9 17 17 9 9 15 15 12 12 39 39 13 13 40 40 12 12 41 41 13 13 42 42 1 1 14 14 2 2 15 15 3 3 19 19 4 4 20 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 25 25 25 20 20 26 26 26 21 21 27 27 27 22 22 28 28 28 10 10 10 10 10 10 18 18 18 18 11 11 11 11 11 11 18 18 18 18 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 14 21 45 46 47 15 22 48 49 50 19 23 51 52 53 20 24 54 55 56 8 33 34 8 33 34 5 7 5 7 9 35 36 9 35 36 5 6 5 6 6 33 34 6 33 34 6 33 34 14 16 14 16 14 16 7 35 36 7 35 36 7 35 36 15 17 15 17 15 17 19 39 19 39 23 41 23 41 20 40 20 40 24 42 24 42 1 21 1 21 2 22 2 22 21 43 21 43 22 44 22 44 3 23 3 23 4 24 4 24 16 43 16 43 17 44 17 44 -172.727 8.4604 52.5177 -69.2993 171.3045 -177.7722 2.91 61.0286 -61.5419 179.8017 125.3317 -57.8117 69.9883 -53.3928 -172.0673 -168.2219 13.131 -64.5701 177.3805 59.2658 -110.4181 128.4245 12.8667 49.076 -72.0814 172.3608 -12.6738 174.1471 -171.1052 15.7157 72.5981 -164.8865 -48.9295 -69.4002 53.1153 169.0723 13.6847 -173.203 153.9577 -32.93 58.3026 178.4669 -64.0947 -66.3484 53.8159 171.2543 179.5253 -60.3104 57.1279 -135.0487 46.2553 -10.8794 170.4246 103.621 -75.075 57.9987 -62.6199 179.066 -64.6886 174.6928 56.3787 -178.7436 60.6377 -57.6763 90.7513 -88.7442 -147.4803 33.0242 -31.5175 148.987 -179.3073 0.7483 -0.5975 179.4581 178.3101 -2.758 -0.3795 178.5524 -179.6117 0.2679 -0.1148 179.7647 179.7651 -0.9034 0.2658 179.5973 -177.8795 1.0339 2.0666 -179.02 -179.37 0.0066 0.7474 -179.8759 0.9166 -179.1328 -178.0221 1.9286 -0.3069 179.0728 -179.6452 -0.2655 -4.8475 178.236 176.4166 -0.4999 0.5087 179.2274 -178.7653 -0.0466 -177.2971 2.752 -0.473 179.576 178.7916 -0.5755 0.1948 -179.1723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 282 336 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 56 56 56 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= 25200 NPrTT= 127932 LenC2= 21893 LenP2D= 66697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 4.06D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00281 0.00362 0.00377 0.00450 0.00558 0.00621 0.00717 0.00806 0.00849 0.00934 0.01097 0.01180 0.01475 0.01547 0.01592 0.01742 0.01832 0.01894 0.01980 0.02003 0.02016 0.02037 0.02059 0.02065 0.02090 0.02105 0.02131 0.02153 0.02212 0.02242 0.02321 0.02429 0.02700 0.02725 0.03193 0.04103 0.04441 0.04909 0.05221 0.05343 0.05457 0.05547 0.06472 0.08829 0.09320 0.09507 0.09553 0.09634 0.09940 0.10016 0.10027 0.10080 0.10441 0.10608 0.10675 0.10705 0.12843 0.13002 0.13311 0.14099 0.15237 0.15720 0.15808 0.15835 0.15950 0.15974 0.15987 0.16000 0.16001 0.16014 0.16031 0.16037 0.16045 0.16086 0.16132 0.16170 0.16291 0.16474 0.16724 0.17543 0.21987 0.22130 0.22283 0.22488 0.22582 0.22959 0.23401 0.23529 0.24229 0.24456 0.24560 0.24600 0.24823 0.24878 0.25027 0.25335 0.25709 0.26722 0.27330 0.28189 0.28847 0.30341 0.31708 0.31861 0.32011 0.32135 0.32228 0.32249 0.32315 0.32414 0.32653 0.32682 0.32771 0.33576 0.33891 0.33918 0.34065 0.34104 0.34188 0.34203 0.34218 0.34277 0.34291 0.34321 0.34396 0.34539 0.34628 0.34652 0.34699 0.34895 0.34912 0.35035 0.35181 0.36266 0.37926 0.38565 0.38737 0.38939 0.39924 0.41302 0.41705 0.42101 0.43692 0.43897 0.44002 0.44278 0.44905 0.45323 0.45492 0.45624 0.45715 0.45948 0.46155 0.47484 0.47735 0.48783 0.50539 0.54770 0.61253 0.85077 1.27742 RFO step: Lambda=-1.02388947D-07. 1 2 3 0.00125235 0.00000107 0.00000000 0.00000039 0.00000013 0.00000013 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 R57 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 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2.04306 2.11434 2.09477 2.07380 2.11466 2.08987 2.07858 2.14203 2.14255 1.99849 2.04982 2.14127 2.08794 2.03398 2.16322 2.08304 2.03198 2.17461 2.07623 2.04371 2.15891 2.08029 2.10343 2.07968 2.09977 2.10219 2.08161 2.09928 1.92276 1.93499 1.83523 1.92190 1.91527 1.93207 1.92657 1.93929 1.83062 1.91825 1.91502 1.93254 1.94290 1.93585 1.83439 1.91841 1.91451 1.91613 1.93765 1.83117 1.94874 1.92178 1.90062 1.92334 -2.18514 1.05478 1.03669 -1.09520 3.09922 -2.29031 0.93447 1.04447 -1.08831 3.10602 2.99689 -0.11522 1.14451 -0.99748 -3.06721 3.06412 -0.05206 -1.03753 -3.11304 1.08699 -2.19957 1.94900 -0.06876 0.92168 -1.21293 3.05249 -0.10809 3.04871 3.05411 -0.07228 1.39617 -2.75184 -0.70966 -1.36238 0.77280 2.81498 0.07904 -3.07776 2.83003 -0.32677 0.99057 -3.13722 -1.08600 -1.15502 1.00038 3.05160 3.13086 -0.99693 1.05429 -2.20433 0.93840 -0.05867 3.08405 1.97135 -1.16910 0.98686 -1.12879 3.08054 -1.14263 3.02490 0.95106 3.12571 1.01005 -1.06379 1.52039 -1.57122 -2.66471 0.52687 -0.58801 2.60357 3.12893 0.00146 -0.01375 -3.14123 -3.13041 -0.01431 0.01229 3.12839 -3.10176 0.05218 -0.00884 -3.13809 3.10436 -0.05079 0.01104 3.13907 -3.04985 -0.00345 0.07813 3.12452 -3.06832 -0.00590 0.06139 3.12381 0.00642 3.12143 -3.10999 0.00503 0.00161 3.12770 -3.12650 -0.00041 -0.05049 3.06337 -3.09169 0.02217 -0.04261 3.07477 -3.09881 0.01857 3.08771 -0.02700 -0.02371 -3.13842 3.09913 -0.02680 -0.01655 3.14071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000014 0.005421 0.001253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.212474e-07 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 R57 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 21 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 19 25 20 26 21 27 22 28 18 10 18 37 11 18 38 10 12 29 30 11 13 31 32 33 34 35 36 14 16 15 17 19 39 20 40 23 41 24 42 21 22 23 24 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.4135 1.4795 1.409 1.4764 1.4064 1.4671 1.4087 1.4684 1.2736 1.4647 1.3986 1.0208 1.4695 1.3971 1.0217 1.5534 1.524 1.1081 1.1096 1.5611 1.5197 1.1052 1.1074 1.1098 1.1036 1.1058 1.1034 1.4169 1.4157 1.4181 1.4164 1.4093 1.096 1.4112 1.0962 1.4121 1.0956 1.4134 1.096 1.4267 1.4305 1.415 1.4139 1.0941 1.0937 1.107 1.1027 1.1011 1.1081 1.1021 1.101 1.1071 1.1063 1.0999 1.1068 1.1004 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A97 19 20 21 22 10 10 18 11 11 18 10 10 10 12 12 29 11 11 11 13 13 31 6 6 6 8 8 33 7 7 7 9 9 35 8 8 14 9 9 15 12 12 19 13 13 20 12 12 23 13 13 24 5 5 6 1 1 14 2 2 15 3 3 19 4 4 20 16 16 21 17 17 22 1 1 1 45 45 46 2 2 2 48 48 49 3 3 3 51 51 52 4 4 4 54 54 55 1 2 3 4 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 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 27 28 18 37 37 18 38 38 12 29 30 29 30 30 13 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 14 16 16 15 17 17 19 39 39 20 40 40 23 41 41 24 42 42 6 7 7 14 21 21 15 22 22 19 23 23 20 24 24 21 43 43 22 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 116.4322 117.613 117.2421 116.8583 121.6557 118.4886 119.8441 120.4949 116.897 118.9062 114.3157 109.3364 107.0397 109.336 110.4396 106.0307 113.0079 107.2967 107.6165 110.4644 110.7142 107.5139 113.0067 110.837 105.8672 108.6965 111.3223 106.9369 113.6694 107.9858 107.6394 109.9968 108.8681 108.5455 120.5804 121.5463 117.8732 121.4274 120.6064 117.9073 121.8571 120.9099 117.2282 121.9296 121.0069 117.06 121.1434 120.0245 118.8163 121.1636 119.7374 119.0944 122.7302 122.7624 114.5012 117.4513 122.6771 119.6328 116.5511 123.9246 119.3537 116.42 124.6007 118.9587 117.0918 123.7 119.1921 120.5173 119.1551 120.3104 120.443 119.2716 120.2793 110.1622 110.8644 105.1545 110.1253 109.735 110.6951 110.3845 111.1119 104.8884 109.9048 109.7264 110.7247 111.3102 110.9201 105.1031 109.9195 109.7022 109.7796 111.0199 104.9185 111.6524 110.109 108.8953 110.2033 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 25 25 19 19 19 26 26 20 20 20 27 27 21 21 21 28 28 22 22 22 18 18 18 37 37 37 10 10 37 37 18 18 18 38 38 38 11 11 38 38 12 12 12 29 29 29 30 30 30 10 10 29 29 30 30 13 13 13 31 31 31 32 32 32 11 11 31 31 32 32 8 8 16 16 8 8 14 14 9 9 17 17 9 9 15 15 12 12 39 39 13 13 40 40 12 12 41 41 13 13 42 42 1 1 14 14 2 2 15 15 3 3 19 19 4 4 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 19 19 25 25 25 20 20 26 26 26 21 21 27 27 27 22 22 28 28 28 10 10 10 10 10 10 18 18 18 18 11 11 11 11 11 11 18 18 18 18 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 14 21 45 46 47 15 22 48 49 50 19 23 51 52 53 20 24 54 55 56 8 33 34 8 33 34 5 7 5 7 9 35 36 9 35 36 5 6 5 6 6 33 34 6 33 34 6 33 34 14 16 14 16 14 16 7 35 36 7 35 36 7 35 36 15 17 15 17 15 17 19 39 19 39 23 41 23 41 20 40 20 40 24 42 24 42 1 21 1 21 2 22 2 22 21 43 21 43 22 44 22 44 3 23 3 23 4 24 4 24 16 43 16 43 17 44 17 -125.1733 60.4691 59.4786 -62.6763 177.6506 -131.1884 53.6017 59.7828 -62.4126 177.9066 171.7071 -6.6175 65.6029 -57.1236 -175.7054 175.5426 -2.9847 -59.4385 -178.3554 62.2843 -125.9872 111.7206 -3.8888 52.7741 -69.5181 174.8725 -6.2673 174.6172 174.9878 -4.1276 80.0077 -157.6577 -40.649 -78.0804 44.2542 161.2629 4.5115 -176.3734 162.167 -18.718 56.8023 -179.7158 -62.184 -66.1279 57.3541 174.8858 179.4379 -57.0801 60.4516 -126.4158 53.6625 -3.4853 176.5929 112.8164 -67.1053 56.5385 -64.6787 176.5019 -65.4715 173.3113 54.492 179.0875 57.8703 -60.949 87.137 -90.0124 -152.6484 30.2022 -33.667 149.1836 179.284 0.1004 -0.7915 -179.975 -179.3823 -0.8424 0.6939 179.2338 -177.7267 2.9742 -0.503 -179.8021 177.8926 -2.8972 0.6451 179.8553 -174.7197 -0.1832 4.4925 179.029 -175.7986 -0.3583 3.5268 178.9671 0.3807 178.874 -178.1765 0.3168 0.0801 179.1776 -179.135 -0.0375 -2.9259 175.498 -177.1649 1.2589 -2.4287 176.1678 -177.5123 1.0842 176.9246 -1.5512 -1.3606 -179.8364 177.5454 -1.5429 -0.9527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 360.2350999999997 AuxInfo=1/0/N:27,28,25,26,16,17,23,24,8,9,10,11,14,15,12,13,21,22,19,20,18,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:56OOOOO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s8;s7s9;s8;s9;s12;s13;s12;s13;s5s6s7;s1s14;s2s15;s3s19;s4s20;s16s21;s17s22;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s14;s15;s16;s17;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2181579 0.1459610 0.1098323 -14.00702 -14.00291 -10.00842 -9.95964 -9.95805 -9.95684 -9.95317 -9.95105 -9.93739 -9.93628 -9.92936 -9.92802 -9.92260 -9.90637 -9.90079 -9.90050 -9.89931 -9.89807 -9.89548 -9.89150 -9.89116 -9.88796 -9.88714 -0.98774 -0.98437 -0.96695 -0.96387 -0.96255 -0.83859 -0.81771 -0.78256 -0.77903 -0.71572 -0.70767 -0.69039 -0.68740 -0.67258 -0.66260 -0.64111 -0.63298 -0.61246 -0.61005 -0.57874 -0.55848 -0.55504 -0.55113 -0.52672 -0.51687 -0.51037 -0.49955 -0.48209 -0.47407 -0.45064 -0.44932 -0.44712 -0.44408 -0.43015 -0.42629 -0.42154 -0.41137 -0.40502 -0.40303 -0.40086 -0.39696 -0.39535 -0.39266 -0.38906 -0.38309 -0.37880 -0.37588 -0.37385 -0.36615 -0.35753 -0.35252 -0.34810 -0.34053 -0.33549 -0.33409 -0.32532 -0.32276 -0.31281 -0.30434 -0.30072 -0.29838 -0.29277 -0.28932 -0.28652 -0.28528 -0.27005 -0.26543 -0.25869 -0.23538 -0.21553 -0.20936 -0.20734 -0.20373 -0.18912 -0.17999 -0.17040 -0.03572 -0.02788 -0.01987 -0.01605 0.01650 0.03230 0.03928 0.05358 0.06420 0.06759 0.07393 0.08666 0.09072 0.09810 0.10059 0.10260 0.10716 0.10946 0.11477 0.11827 0.12091 0.12324 0.12803 0.13509 0.14358 0.14573 0.15206 0.15457 0.15612 0.16137 0.16401 0.16865 0.16991 0.17230 0.17521 0.17762 0.18040 0.18298 0.18514 0.19061 0.19638 0.19738 0.19825 0.19960 0.20446 0.21012 0.21281 0.21983 0.22740 0.23149 0.23535 0.24230 0.24484 0.24976 0.25538 0.25705 0.26191 0.26721 0.27742 0.28167 0.28428 0.28818 0.29665 0.30452 0.30712 0.30749 0.31267 0.31775 0.31990 0.32300 0.33361 0.33608 0.33943 0.34561 0.35145 0.35319 0.35762 0.36414 0.36618 0.37566 0.37711 0.38388 0.38794 0.39110 0.39280 0.39689 0.40158 0.40609 0.41579 0.42256 0.42403 0.42716 0.43174 0.43622 0.43948 0.44800 0.45448 0.45794 0.46283 0.47413 0.47956 0.48324 0.49384 0.50687 0.51635 0.52357 0.53231 0.54024 0.54383 0.55456 0.55819 0.56869 0.57311 0.58534 0.59718 0.60132 0.60699 0.62057 0.62346 0.63576 0.64360 0.65237 0.65735 0.66618 0.68483 0.69643 0.71344 0.72845 0.73572 0.74463 0.75811 0.76337 0.77119 0.78100 0.78757 0.80401 0.81912 0.82593 0.83538 0.83765 0.84654 0.85602 0.85733 0.87199 0.87622 0.88630 0.89352 0.89988 0.90602 0.92361 0.93748 0.94454 0.95634 0.95943 0.97673 0.98866 0.99799 1.01008 1.01979 1.02528 1.03706 1.04078 1.04999 1.05930 1.06632 1.07221 1.08069 1.09390 1.09853 1.10666 1.11131 1.12206 1.12731 1.12927 1.13685 1.14747 1.15285 1.17062 1.17915 1.18590 1.19558 1.20261 1.21055 1.23199 1.24733 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-0.02254 -0.02066 -0.00328 0.06725 -0.00052 -0.03036 0.00023 0.02431 -0.01033 0.07932 0.00892 0.02332 0.01615 -0.11385 -0.00058 -0.00720 -0.00269 -0.06342 0.00718 -0.00206 0.02572 -0.04214 -0.02410 0.02838 0.01259 -0.04729 0.08954 -0.04051 0.03912 -0.02520 0.12295 0.01234 -0.08967 -0.25286 0.02958 -0.36960 -0.51502 -0.48072 0.30245 -0.04221 0.00287 0.26446 -0.04712 0.05383 0.14829 -0.15254 -0.13549 0.06068 0.52279 0.01063 -0.53615 -0.64216 -0.54359 -0.44527 0.44873 -0.31528 0.78553 0.45156 0.62259 -0.20393 0.29011 -0.63726 -0.05780 -0.45529 -0.00428 0.16005 -0.64576 -0.20014 -0.37108 0.22155 -0.03963 -0.38335 -0.25073 0.13820 0.16220 0.01795 0.26278 -0.16182 0.09443 0.22328 0.16628 -0.07198 0.11893 0.17332 0.27039 0.12814 0.11435 -0.04468 -0.10165 0.16034 -0.10663 -0.02105 0.17308 -0.12324 0.00298 0.05638 0.09324 -0.09801 -0.06564 -0.11452 -0.12104 0.00368 0.15275 0.05196 0.05389 0.05826 0.08781 0.06722 -0.01717 -0.27992 -0.01330 0.14346 -0.01637 -0.01130 -0.09002 -0.01818 0.05693 -0.01811 0.00331 -0.04960 -0.05602 0.05581 0.08829 0.02691 -0.01747 0.05031 -0.05109 -0.02802 -0.09560 0.02784 -0.08456 0.03298 0.06970 -0.00358 0.06425 -0.15725 -0.04785 0.13169 0.03903 0.08120 -0.19781 0.21494 0.04122 -0.07510 -0.06060 0.22293 -0.11574 -0.12005 -0.04226 -0.02297 0.13119 0.12591 -0.05696 0.05620 0.11665 -0.10412 -0.08223 -0.05317 0.03952 -0.25021 -0.11708 0.12331 0.30517 -0.03508 -0.54371 0.11460 -0.03877 -0.06725 -0.99086 0.28985 0.35940 0.35455 0.10740 0.07321 -1.28278 -0.20806 -0.01825 0.04657 0.30647 0.22815 -0.40042 -0.28852 0.37540 -0.17022 0.52155 0.18200 0.18235 0.29611 0.16955 -0.27527 0.28155 0.73100 1.15004 0.19698 0.73616 0.15805 0.04993 -0.01148 -0.16536 0.83669 -0.14764 0.55986 -0.22845 -0.11053 -0.01129 -0.06638 0.14196 0.15977 -0.08129 -0.04886 0.22153 0.15172 -0.05097 -0.00390 -0.06676 0.14550 -0.02760 0.00501 -0.09270 0.00805 0.02770 0.27181 0.07593 -0.08220 0.14980 -0.29184 0.06824 -0.16793 -0.42112 0.29733 -0.03052 -0.01384 0.00002 -0.00159 0.00647 -0.17379 -0.06409 0.00036 -0.02845 -0.02646 -0.01362 0.00545 0.01385 -0.03676 0.00094 0.00261 -0.00160 -0.00242 0.00927 0.01633 0.00043 -0.00936 -0.00047 -0.00412 0.04767 -0.00415 0.02454 -0.01971 -0.00823 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 55 H 1S 2S 56 H 1S 2S 1 1.5545 -3.2138 -2.8257 4.5530 -167.2480 -170.8623 -152.9107 -5.1625 0.1426 -2.7827 -3.5743 -7.1887 10.7630 -5.1625 0.1426 -2.7827 27.6408 -122.0181 32.1654 62.4612 -2.2058 -27.7240 10.5264 -5.8206 -11.9842 35.8227 -6722.6179 -5250.3394 -1672.3289 328.5899 -169.2342 672.8088 -109.6883 -143.6914 -169.0040 -1982.5498 -1414.4756 -1099.4683 -40.0779 9.5583 151.8405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.2350999999997 AuxInfo=1/0/N:27,28,25,26,16,17,23,24,8,9,10,11,14,15,12,13,21,22,19,20,18,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:56OOOOO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s8;s7s9;s8;s9;s12;s13;s12;s13;s5s6s7;s1s14;s2s15;s3s19;s4s20;s16s21;s17s22;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s14;s15;s16;s17;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1869244 0.1443578 0.0984137 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= 329 329 329 329 329 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 25200 NPrTT= 127932 LenC2= 21518 LenP2D= 64674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 4.43D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 330 330 330 330 330 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1300.45044505076 -1300.46524836244 -0.014803311674 -1300.78952736886 -0.324279006428 -1300.62945649385 0.160070875019 -1300.90313921994 -0.273682726095 -1300.92152036688 -0.018381146944 -1300.92289140352 -0.001371036635 -1300.92311256858 -0.000221165057 -1300.92312649835 -0.000013929773 -1300.92346610159 -0.000339603239 -1300.92347159910 -0.000005497513 -1300.92346860929 0.000002989816 -1300.92347440641 -0.000005797123 -1300.92347453183 -0.000000125424 -1300.92347453959 -0.000000007757 -1300.92347454025 -0.000000000664 -1300.92347454029 -0.000000000033 -1300.92347454034 -0.000000000055 -1300.92347454 18 1.295926875631e+03 -8.698415422161e+03 3.271191299287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 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. 6.11575547e-01 -1.26441930e+00 -1.11171743e+00 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 8 8 8 8 8 7 7 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 1 0.003242609 -0.004642495 -0.006142559 0.006224634 0.000573164 0.002241183 -0.003346125 -0.006269961 0.003970371 -0.001333061 -0.007195748 -0.005182830 -0.028146077 0.010929113 0.055111843 -0.009077884 -0.004733378 0.015716362 -0.007394068 -0.004860036 0.010573771 -0.010785519 0.001622484 -0.007763430 -0.007360094 -0.001399280 0.013312059 -0.002507809 0.011601831 -0.001803471 -0.001166007 0.015982174 -0.001272148 -0.000512038 0.002929288 -0.008853455 -0.001144721 0.005735243 0.010205176 -0.001952813 0.003529337 0.007082733 -0.007423778 -0.000005326 -0.002343741 -0.004187879 0.008595541 0.006181910 -0.010087028 0.001554169 -0.004107086 0.033817009 0.000005152 -0.057870541 -0.007836893 0.010023884 -0.005972823 -0.005958404 0.010046030 0.007892303 -0.005196491 -0.002191053 -0.006881494 0.009851537 0.004266563 0.006464314 -0.002024287 0.000698121 0.003497778 -0.007574579 -0.003500710 -0.006436672 0.000852667 -0.009472514 -0.008446560 0.016280515 -0.000182888 0.005616443 0.000794569 -0.011053754 0.003163441 0.010306455 -0.005785863 0.002024771 0.001304898 -0.000405981 0.001133813 0.000824713 0.003497770 -0.000420230 0.002955332 0.002643054 -0.004033076 0.001985510 0.001774912 -0.001937125 -0.000864197 -0.003188523 0.002727579 0.009030244 -0.000792033 -0.008900221 -0.003624106 -0.001862518 0.000991761 0.002063451 -0.005424845 -0.006524107 0.006420236 0.000344214 -0.005599979 -0.000403710 0.000459243 -0.005197793 0.000734187 -0.000782009 -0.004221904 0.003122494 0.000788792 0.002042138 -0.000538368 0.000997043 0.001000392 -0.000754472 0.000875451 0.000981711 -0.000279055 0.000170807 0.003543713 0.000222447 -0.000474891 -0.001716872 0.001070998 -0.004336919 0.001597606 0.004998969 -0.005131303 0.003189502 0.004001268 -0.007910940 0.000169719 0.003633287 -0.002731029 -0.004766398 0.003774572 -0.004150667 -0.002138879 0.006434177 -0.004065228 -0.002897431 0.001280347 0.004653354 0.008252342 0.005427787 0.003718025 -0.000002257 0.006179173 0.000346106 0.007333257 -0.006670280 -0.004549378 -0.001574691 -0.003800459 -0.004550478 -0.006340284 -0.004883882 0.003288885 -0.006669933 0.057870541 0.008931590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1300.95598263806 -1300.95601953167 -0.000036893605 -1300.95601914424 0.000000387426 -1300.95601975889 -0.000000614647 -1300.95601978133 -0.000000022435 -1300.95601978655 -0.000000005226 -1300.95601978717 -0.000000000618 -1300.95601978714 0.000000000030 -1300.95601978716 -0.000000000025 -1300.95601979 9 1.294640440949e+03 -8.513477746922e+03 3.179788663444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -18.800680 -18.785883 -18.783019 -18.766699 -18.710641 -14.009966 -14.006592 -10.008539 -9.968055 -9.960612 -9.955491 -9.953171 -9.947988 -9.941177 -9.940075 -9.928840 -9.925716 -9.922851 -9.913641 -9.910658 -9.906144 -9.905066 -9.904197 -9.898459 -9.891920 -9.890267 -9.888245 -9.886685 -0.977475 -0.961829 -0.950415 -0.938610 -0.936131 -0.837756 -0.819586 -0.779735 -0.764420 -0.715106 -0.698337 -0.684880 -0.672904 -0.669951 -0.656402 -0.640357 -0.625728 -0.615964 -0.603983 -0.582362 -0.558181 -0.553032 -0.537515 -0.527552 -0.519406 -0.504965 -0.500690 -0.483058 -0.468070 -0.451999 -0.448620 -0.438110 -0.430664 -0.427588 -0.419732 -0.411120 -0.404542 -0.402270 -0.401697 -0.397754 -0.391995 -0.388335 -0.385811 -0.383421 -0.382210 -0.378991 -0.371937 -0.368852 -0.364276 -0.359178 -0.352118 -0.338965 -0.336925 -0.334884 -0.325552 -0.322757 -0.321873 -0.313878 -0.304137 -0.301928 -0.295779 -0.293148 -0.285563 -0.281354 -0.273417 -0.267382 -0.259703 -0.240152 -0.228736 -0.214253 -0.206334 -0.199618 -0.196439 -0.189444 -0.188199 -0.172036 -0.038960 -0.029767 -0.023176 -0.015427 0.019484 0.019561 0.039212 0.047849 0.053857 0.067386 0.079489 0.086347 0.090315 0.094173 0.098559 0.104161 0.105839 0.111535 0.115276 0.117105 0.124848 0.130155 0.130777 0.135353 0.138061 0.146559 0.150174 0.151023 0.156830 0.161263 0.164211 0.166071 0.167866 0.169271 0.170701 0.176530 0.178443 0.181077 0.181995 0.185035 0.185882 0.189783 0.195183 0.198887 0.199526 0.204835 0.210245 0.213332 0.216781 0.220694 0.227223 0.232204 0.233516 0.243558 0.248639 0.249120 0.257559 0.261276 0.269852 0.273014 0.277510 0.285583 0.287690 0.290574 0.294679 0.298846 0.301113 0.308279 0.309124 0.318750 0.320692 0.325065 0.330913 0.334439 0.340279 0.344402 0.348296 0.351723 0.356169 0.362193 0.369278 0.377873 0.381278 0.385255 0.387658 0.391573 0.395869 0.397855 0.403781 0.409014 0.413946 0.419729 0.421152 0.429346 0.431343 0.438100 0.440672 0.445013 0.454258 0.460832 0.464939 0.477582 0.482642 0.492352 0.506862 0.509993 0.519392 0.522915 0.532602 0.539597 0.545627 0.555327 0.570621 0.576004 0.581192 0.592381 0.598047 0.604922 0.613854 0.619538 0.635163 0.643796 0.650531 0.657932 0.669923 0.670758 0.693413 0.708924 0.718371 0.732149 0.748443 0.750046 0.766327 0.771472 0.782081 0.792865 0.798994 0.805278 0.817888 0.825942 0.831810 0.844097 0.852408 0.862694 0.865503 0.873707 0.885429 0.891663 0.909521 0.917213 0.924562 0.932821 0.933911 0.955523 0.963920 0.979013 0.981802 0.992386 0.999755 1.006293 1.021441 1.027062 1.042032 1.047530 1.055054 1.062711 1.064312 1.070204 1.085470 1.089817 1.093072 1.104860 1.112327 1.122339 1.128159 1.133044 1.150556 1.154213 1.159815 1.168947 1.172181 1.178496 1.183727 1.198914 1.205452 1.215699 1.228656 1.258404 1.279688 1.304636 1.332012 1.347076 1.356014 1.363552 1.451493 1.478098 1.496603 1.524714 1.558954 1.746676 1.757336 1.799851 1.802928 1.820748 22.297894 22.308030 22.393175 22.510688 22.523715 22.526311 22.533825 22.538049 22.545278 22.575795 22.597027 22.605811 22.626642 22.648472 22.668831 22.674299 22.699268 22.720855 22.732604 22.789769 22.829610 31.492370 31.531846 41.561242 41.569043 41.574060 41.578140 41.591255 29.116512 29.116627 29.117360 29.117398 29.118018 22.046073 22.046201 15.960504 15.955728 15.955664 15.958205 15.955771 15.956142 15.958200 15.958442 15.958978 15.958583 15.959304 15.955792 15.954138 15.956709 15.953477 15.954339 15.955513 15.953369 15.953687 15.953880 15.956500 2.494033 2.494999 2.581899 2.318203 2.583963 2.218405 1.869042 1.568139 1.564757 1.577843 1.615676 1.658227 1.628277 1.655365 1.612775 1.631593 1.639407 1.667042 1.638659 1.616692 1.560619 1.497789 1.486291 1.654842 1.586753 1.504543 1.525707 1.501295 1.506704 1.551766 1.339426 1.442941 1.564502 1.370097 1.213702 1.294608 1.192032 1.274757 1.244632 1.238076 1.232524 1.360343 1.215797 1.292464 1.218367 1.304986 1.277753 1.240570 1.333301 1.347140 1.402947 1.584995 1.321866 1.369221 1.611874 1.470647 1.295522 1.500776 1.762100 1.480638 1.404641 1.571521 1.860741 1.980388 1.561445 1.932311 1.530855 1.917803 1.923116 1.635062 2.072626 1.742912 2.132373 1.879975 1.781018 1.822411 1.470945 1.637383 1.487611 1.649753 2.177085 1.886955 1.948836 1.310822 1.898591 1.861342 1.301756 1.364441 1.251964 1.329587 1.602440 1.421810 1.522851 1.398732 1.420519 1.321678 1.358934 1.466396 1.173719 1.379795 1.277041 1.394888 1.454126 1.342843 1.266032 1.185031 1.259873 1.433342 1.449798 1.578383 1.412784 1.487944 1.485830 1.280793 1.421071 1.215353 1.385690 1.332691 1.512184 1.144685 1.639882 1.228057 1.721061 1.181157 1.670353 1.978370 1.662880 1.570575 1.682117 1.485709 1.593591 1.304124 1.300202 1.759658 1.344162 1.333607 1.434274 1.606989 1.532993 1.302040 1.780781 1.831845 1.569245 1.826750 1.658981 1.887897 1.776869 1.710259 1.691553 1.588901 1.694140 1.642988 1.881776 1.934392 1.899346 1.846729 2.252109 2.285056 1.974732 1.962858 2.024327 1.778350 2.259900 2.067771 2.326708 1.739155 2.106546 2.116329 1.947544 2.008907 2.081764 2.092098 2.301022 1.744099 2.112561 2.072641 2.038271 1.963970 1.844482 1.925482 2.269761 2.203762 2.099769 1.983907 2.206063 2.067050 2.002004 2.117324 2.367794 2.109095 1.992037 2.077057 2.200664 2.767810 2.468288 2.967883 2.152872 2.176447 2.294557 2.136320 2.398339 2.183070 2.380352 2.296451 2.285871 2.371265 2.452470 2.571068 2.599890 2.489388 2.397272 2.659109 2.584269 2.485815 2.519296 2.745744 2.661297 2.887572 2.810427 2.775081 2.802714 2.803314 2.911839 2.679683 2.939860 2.801811 2.899856 2.860308 2.829937 2.886478 2.827225 2.847151 2.913150 2.796159 2.820622 2.855519 2.851769 2.882824 2.820803 2.652691 2.609427 2.703550 2.712971 2.644223 2.652679 2.635810 2.845115 2.691888 2.673285 2.763246 2.793160 2.693148 2.834166 2.815387 2.659554 2.831378 2.812254 2.841390 2.836859 2.827092 2.853113 2.919039 3.000498 3.111988 2.760549 2.758091 2.929740 2.833138 2.873616 2.895009 2.965208 3.409486 3.153640 3.359955 3.436430 5.179436 5.400461 5.412578 5.454553 5.386203 57.406307 57.408387 57.394781 57.390950 57.390840 57.405343 57.400388 57.392091 57.411181 57.405533 57.406368 57.404366 57.408487 57.397381 57.381021 57.391784 57.390570 57.398949 57.397463 57.383882 57.386369 80.072167 80.074592 105.840906 105.841745 105.841050 105.839500 105.844210 1.294640440949D+03 PT45818S Thu Jan 4 10:55:59 2018 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|55 H 1S|2S|56 H 1S|2S 1.13227 0.85939 0.93950 0.90797 1.25274 1.02862 1.17117 0.42395 0.19462 0.37989 1.13228 0.85939 0.94321 0.89261 1.01953 1.19879 1.23353 0.21334 0.35966 0.40781 1.13226 0.85944 0.93588 0.91265 1.16432 1.14305 1.14792 0.34924 0.37467 0.29461 1.13227 0.85939 0.93941 0.89943 1.19384 1.14144 1.11929 0.38528 0.32712 0.29803 1.13240 0.85929 0.96474 0.84219 1.23638 1.07957 1.10993 0.38266 0.39285 0.27627 1.15915 0.83117 0.82056 0.72088 0.94126 1.19935 0.96828 0.13030 0.49308 0.13242 1.15925 0.83107 0.82834 0.73428 0.93160 1.16890 0.98176 0.09974 0.45407 0.19298 1.17425 0.81414 0.72220 0.67592 0.91648 0.86698 0.90260 0.22468 0.07689 0.20384 1.17423 0.81412 0.71982 0.70155 0.93519 0.86516 0.89056 0.24289 0.07955 0.15836 1.17432 0.81427 0.72697 0.65128 0.76259 0.89257 0.97083 0.06745 0.11047 0.22486 1.17436 0.81424 0.73346 0.62740 0.90078 0.90604 0.81018 0.18881 0.13196 0.12396 1.17436 0.81399 0.75564 0.36782 0.79838 0.88525 0.92014 0.12174 -0.13104 -0.31287 1.17434 0.81393 0.75272 0.37486 0.91504 0.85797 0.83509 -0.27727 -0.00706 0.02221 1.17430 0.81395 0.74595 0.56401 0.82075 0.89279 0.93549 0.23412 0.19273 0.25280 1.17430 0.81396 0.74548 0.56718 0.93198 0.86402 0.85263 0.15952 0.23306 0.23891 1.17431 0.81399 0.74654 0.56669 0.81097 0.91446 0.91826 0.24100 0.17399 0.04036 1.17431 0.81383 0.74593 0.56915 0.94657 0.85650 0.84065 0.21780 0.15319 0.14892 1.17447 0.81438 0.79353 0.13754 0.86242 0.78360 0.85775 0.06228 0.15314 0.04426 1.17436 0.81384 0.76997 0.32065 0.82889 0.82232 0.91641 0.14555 0.01798 -0.02699 1.17436 0.81388 0.77150 0.30517 0.77300 0.90500 0.88833 -0.01940 0.07299 0.11184 1.17432 0.81391 0.76249 0.30882 0.86469 0.83954 0.87172 0.17499 0.03602 -0.08859 1.17434 0.81390 0.76432 0.31830 0.93168 0.80069 0.84214 0.02408 0.05394 0.10705 1.17431 0.81399 0.74830 0.53426 0.80511 0.89443 0.94627 0.20001 0.08313 0.17318 1.17427 0.81393 0.74485 0.53922 0.90828 0.88558 0.86624 -0.00617 0.18880 0.22707 1.17434 0.81420 0.75280 0.68517 0.94781 0.76757 0.92797 0.19897 0.10219 0.15376 1.17434 0.81419 0.75411 0.67218 0.89504 0.84759 0.90098 0.16004 0.13068 0.15504 1.17435 0.81423 0.75029 0.68998 0.82887 0.96755 0.84947 0.13202 0.19634 0.13330 1.17433 0.81423 0.75010 0.69326 0.91578 0.91685 0.81661 0.16667 0.17950 0.12140 0.51471 0.27743 0.50781 0.26735 0.50775 0.24078 0.51222 0.27940 0.51286 0.26673 0.50211 0.24755 0.51297 0.26503 0.50589 0.24506 0.50223 0.22320 0.49941 0.20865 0.51600 0.21758 0.51473 0.21717 0.51506 0.22905 0.51599 0.20289 0.51621 0.24314 0.51385 0.19946 0.51285 0.23652 0.51829 0.25314 0.51898 0.26678 0.51670 0.25781 0.51495 0.24927 0.51843 0.26228 0.52012 0.25805 0.51429 0.22916 0.51665 0.25458 0.51966 0.23404 0.51554 0.24750 0.51627 0.25593 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 55 56 O O O O O N N 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 H -0.290108 -0.260150 -0.314058 -0.295503 -0.276284 -0.396457 -0.381986 -0.577984 -0.581433 -0.395614 -0.411201 0.606587 0.538156 -0.626894 -0.581054 -0.400564 -0.466839 0.316620 0.217018 0.203331 0.242066 0.169557 -0.372984 -0.342079 -0.524761 -0.504196 -0.536418 -0.548713 0.207859 0.224840 0.251472 0.208378 0.220403 0.250334 0.222005 0.249042 0.274575 0.291938 0.266420 0.268096 0.255892 0.281125 0.240653 0.286694 0.250633 0.228563 0.214239 0.225492 0.235775 0.219298 0.221830 0.256542 0.228770 0.246306 0.236961 0.227809 0.00000 -14.00997 -14.00659 -10.00854 -9.96806 -9.96061 -9.95549 -9.95317 -9.94799 -9.94118 -9.94007 -9.92884 -9.92572 -9.92285 -9.91364 -9.91066 -9.90614 -9.90507 -9.90420 -9.89846 -9.89192 -9.89027 -9.88825 -9.88668 -0.97747 -0.96183 -0.95041 -0.93861 -0.93613 -0.83776 -0.81959 -0.77973 -0.76442 -0.71511 -0.69834 -0.68488 -0.67290 -0.66995 -0.65640 -0.64036 -0.62573 -0.61596 -0.60398 -0.58236 -0.55818 -0.55303 -0.53751 -0.52755 -0.51941 -0.50496 -0.50069 -0.48306 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0.32069 0.32506 0.33091 0.33444 0.34028 0.34440 0.34830 0.35172 0.35617 0.36219 0.36928 0.37787 0.38128 0.38526 0.38766 0.39157 0.39587 0.39785 0.40378 0.40901 0.41395 0.41973 0.42115 0.42935 0.43134 0.43810 0.44067 0.44501 0.45426 0.46083 0.46494 0.47758 0.48264 0.49235 0.50686 0.50999 0.51939 0.52291 0.53260 0.53960 0.54563 0.55533 0.57062 0.57600 0.58119 0.59238 0.59805 0.60492 0.61385 0.61954 0.63516 0.64380 0.65053 0.65793 0.66992 0.67076 0.69341 0.70892 0.71837 0.73215 0.74844 0.75005 0.76633 0.77147 0.78208 0.79286 0.79899 0.80528 0.81789 0.82594 0.83181 0.84410 0.85241 0.86269 0.86550 0.87371 0.88543 0.89166 0.90952 0.91721 0.92456 0.93282 0.93391 0.95552 0.96392 0.97901 0.98180 0.99239 0.99975 1.00629 1.02144 1.02706 1.04203 1.04753 1.05505 1.06271 1.06431 1.07020 1.08547 1.08982 1.09307 1.10486 1.11233 1.12234 1.12816 1.13304 1.15056 1.15421 1.15981 1.16895 1.17218 1.17850 1.18373 1.19891 1.20545 1.21570 1.22866 1.25840 1.27969 1.30464 1.33201 1.34708 1.35601 1.36355 1.45149 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197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|55 H 1S|2S|56 H 1S|2S 1.13232 0.85941 0.93760 0.92517 1.20797 0.96052 1.25830 0.43794 0.16439 0.43700 1.13232 0.85942 0.94166 0.90781 1.00932 1.33774 1.08127 0.23914 0.46880 0.31722 1.13231 0.85938 0.94141 0.90883 1.25795 1.16144 1.01246 0.44446 0.37678 0.19421 1.13232 0.85938 0.94226 0.90585 1.15904 1.01526 1.25601 0.36417 0.21964 0.43261 1.13249 0.85923 0.96809 0.85888 1.24323 1.08085 1.06363 0.42089 0.40212 0.29293 1.15910 0.83124 0.81653 0.70740 0.95065 1.19472 0.97937 0.13103 0.47802 0.16223 1.15913 0.83121 0.82060 0.70588 0.94189 1.15555 1.01887 0.09875 0.42035 0.24160 1.17427 0.81415 0.72156 0.68788 0.91347 0.85740 0.90329 0.21394 0.07603 0.21145 1.17426 0.81416 0.72170 0.69346 0.93612 0.85982 0.88142 0.24244 0.09077 0.14743 1.17431 0.81428 0.72915 0.63661 0.76346 0.89284 0.97819 0.04944 0.11252 0.20884 1.17435 0.81426 0.73479 0.62018 0.88047 0.90943 0.83253 0.15894 0.14664 0.11712 1.17439 0.81402 0.75443 0.38887 0.80238 0.87152 0.90987 0.10349 -0.09679 -0.30538 1.17439 0.81399 0.75223 0.39483 0.90750 0.87850 0.79982 -0.28551 -0.08971 0.13255 1.17436 0.81396 0.74818 0.57666 0.80783 0.88202 0.93535 0.23258 0.17184 0.24553 1.17435 0.81399 0.74670 0.57422 0.93060 0.87938 0.81726 0.14881 0.22521 0.24284 1.17436 0.81400 0.74688 0.58734 0.80739 0.89301 0.91927 0.23800 0.17442 0.04694 1.17437 0.81391 0.74730 0.58434 0.94016 0.87732 0.80021 0.18890 0.09994 0.22363 1.17450 0.81447 0.79318 0.11841 0.85652 0.78641 0.84619 0.07392 0.15162 0.05516 1.17439 0.81393 0.76338 0.35476 0.82216 0.84158 0.88233 0.13939 0.01408 -0.03404 1.17441 0.81396 0.76549 0.33948 0.75925 0.91766 0.86461 -0.02717 0.01949 0.15624 1.17441 0.81392 0.76896 0.33355 0.83311 0.81480 0.89594 0.15538 0.05489 -0.07497 1.17442 0.81390 0.76673 0.35088 0.93636 0.77899 0.82646 0.00798 0.00338 0.16981 1.17431 0.81406 0.74483 0.54506 0.82180 0.87725 0.93911 0.22103 0.07210 0.15069 1.17431 0.81398 0.74647 0.54987 0.90802 0.91076 0.82119 0.00980 0.14010 0.23951 1.17438 0.81430 0.74735 0.69557 0.94313 0.69710 0.98567 0.19591 0.07428 0.20248 1.17437 0.81432 0.74793 0.68769 0.91431 0.96665 0.74631 0.18094 0.19477 0.09561 1.17435 0.81429 0.74819 0.69243 0.96617 0.98091 0.68629 0.19309 0.22475 0.05648 1.17435 0.81429 0.74855 0.69234 0.86871 0.81365 0.95002 0.14502 0.13639 0.19558 0.51482 0.27690 0.50963 0.26989 0.51074 0.24488 0.51232 0.28043 0.51498 0.26643 0.50767 0.23968 0.51589 0.26684 0.51035 0.23854 0.49849 0.22284 0.49713 0.20650 0.51269 0.23227 0.51230 0.23086 0.51467 0.24784 0.51431 0.22683 0.51502 0.24017 0.51236 0.20821 0.51261 0.26953 0.50893 0.23333 0.51460 0.26244 0.51309 0.28216 0.50876 0.23132 0.51460 0.25924 0.51219 0.26815 0.51026 0.25005 0.51312 0.24472 0.51105 0.25879 0.51403 0.25428 0.51057 0.25221 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 55 56 O O O O O N N 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 H -0.320635 -0.294707 -0.289237 -0.286539 -0.322351 -0.410283 -0.393834 -0.573442 -0.561568 -0.359626 -0.388718 0.583202 0.521427 -0.588299 -0.553352 -0.401604 -0.450084 0.329618 0.228038 0.216588 0.230005 0.171095 -0.360257 -0.313999 -0.530174 -0.522897 -0.536957 -0.538915 0.208285 0.220485 0.244377 0.207252 0.218589 0.252643 0.217275 0.251109 0.278670 0.296375 0.255046 0.256845 0.237487 0.258860 0.244809 0.279437 0.217864 0.257738 0.222955 0.204744 0.259918 0.226162 0.219662 0.239688 0.242160 0.230160 0.231685 0.237224 0.00000 -7.50262674e-01 -1.39692778e+00 -1.03778732e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9070 -3.5506 -2.6378 4.8168 -167.6420 -162.2131 -152.0783 9.2288 -5.1209 -9.5136 -6.9975 -1.5687 8.5662 9.2288 -5.1209 -9.5136 -51.8316 -160.5233 47.5216 30.7877 14.1609 -46.9094 -22.3269 -20.3653 -19.4432 39.2016 -7546.1132 -5777.9121 -1554.5112 161.0430 -393.6209 431.4680 -130.9606 -175.6997 -233.7677 -2188.7699 -1475.8005 -1135.0901 -35.2130 20.9257 101.8182 0 -1300.9560198 4.406E-9 1.572E-5 -5.2024986,-1.166261,6.3687596,6.8614193,-3.8072657,-7.0731349 C01 [X(C21H28N2O5)] -0.7502627 -1.3969278 -1.0377873 @ 0.000016140 -0.000027655 -0.000009934 0.000001572 0.000013010 -0.000012945 0.000050616 -0.000005157 0.000036070 0.000000058 -0.000022895 -0.000005990 -0.000009428 -0.000025478 0.000030114 -0.000022736 -0.000026847 -0.000025420 0.000012836 0.000018236 -0.000042334 -0.000018889 -0.000044183 -0.000015872 0.000002156 -0.000003272 -0.000004890 0.000031436 0.000030777 -0.000010253 0.000020509 -0.000007788 0.000046277 -0.000004316 0.000013834 -0.000023004 -0.000023437 0.000010749 0.000004888 0.000019072 0.000004719 0.000009496 0.000004481 0.000003203 -0.000021419 0.000000426 -0.000022221 0.000018609 0.000008173 0.000015745 0.000012422 -0.000011580 0.000056226 -0.000028246 -0.000010351 0.000020135 0.000012901 -0.000010735 -0.000026326 0.000043424 -0.000036371 -0.000000921 -0.000032773 -0.000015390 0.000010023 0.000009259 -0.000029086 0.000017134 -0.000002899 0.000016366 -0.000017710 -0.000001831 0.000007336 -0.000003578 -0.000018775 0.000020542 -0.000010173 0.000001239 0.000000560 0.000000250 -0.000021426 0.000000817 0.000014896 0.000004717 -0.000004586 -0.000008186 0.000004480 0.000004817 0.000023322 0.000008010 -0.000000881 0.000004200 -0.000004197 -0.000003092 -0.000000676 -0.000001541 -0.000002153 -0.000002736 -0.000005516 0.000002248 -0.000010905 0.000000200 -0.000006903 0.000005350 -0.000003564 -0.000005406 -0.000004999 -0.000006040 0.000017927 -0.000000086 0.000019994 -0.000000169 -0.000018970 0.000002980 0.000003090 0.000003802 -0.000003843 -0.000002090 0.000001807 0.000008880 -0.000011668 0.000002245 -0.000008165 -0.000004988 -0.000006736 0.000003579 0.000015617 0.000010343 -0.000004024 -0.000000660 0.000006475 -0.000000576 -0.000003706 -0.000003412 0.000012694 -0.000006884 -0.000000500 -0.000001491 -0.000001614 0.000008005 -0.000003773 0.000007202 0.000002459 0.000001106 -0.000000907 0.000006686 0.000010233 0.000002857 0.000001300 0.000002183 0.000004460 -0.000005786 0.000019167 -0.000006560 0.000012381 -0.000010351 -0.000021396 -0.000012751 0.000005029 0.000001557 0.000006315 0.000006829 0.000002907 0.000003356 -0.000002817 0.000000204 -0.000007034 -0.000000871 360.2350999999997 AuxInfo=1/0/N:27,28,25,26,16,17,23,24,8,9,10,11,14,15,12,13,21,22,19,20,18,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:56OOOOO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s8;s7s9;s8;s9;s12;s13;s12;s13;s5s6s7;s1s14;s2s15;s3s19;s4s20;s16s21;s17s22;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s14;s15;s16;s17;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000230504 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C21H28N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.2350999999997 0 1 AuxInfo=1/0/N:27,28,25,26,16,17,23,24,8,9,10,11,14,15,12,13,21,22,19,20,18,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:56OOOOO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s8;s7s9;s8;s9;s12;s13;s12;s13;s5s6s7;s1s14;s2s15;s3s19;s4s20;s16s21;s17s22;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s14;s15;s16;s17;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7471.inp" -scrdir="/scratch/" chk=000230504-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230504 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 16 16 16 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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 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| 0.000149 0.000048 0.074254 0.023132 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.536355e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2738.0926197420 336 784 336 104 104 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 56 56 56 1.00e+00 60 F C21H28N2O5 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 0 0 360.2350999999997 AuxInfo=1/0/N:27,28,25,26,16,17,23,24,8,9,10,11,14,15,12,13,21,22,19,20,18,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:56OOOOO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s8;s7s9;s8;s9;s12;s13;s12;s13;s5s6s7;s1s14;s2s15;s3s19;s4s20;s16s21;s17s22;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s14;s15;s16;s17;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1869244 0.1443578 0.0984137 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= 25200 NPrTT= 127932 LenC2= 21518 LenP2D= 64674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 4.43D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 330 330 330 330 330 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1300.49828896425 -1300.46349084661 0.034798117635 -1300.81207565695 -0.348584810340 -1300.64170755412 0.170368102833 -1300.91650057807 -0.274793023953 -1300.95422775975 -0.037727181683 -1300.95556570041 -0.001337940658 -1300.95585918496 -0.000293484549 -1300.95588292108 -0.000023736117 -1300.95597882015 -0.000095899074 -1300.95598655390 -0.000007733743 -1300.95598317020 0.000003383693 -1300.95598786608 -0.000004695880 -1300.95598803954 -0.000000173454 -1300.95598804586 -0.000000006325 -1300.95598804613 -0.000000000267 -1300.95598804618 -0.000000000054 -1300.95598804626 -0.000000000074 -1300.95598805 18 1.294640482217e+03 -8.513477658462e+03 3.179788568457e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361942 IEndB= 361942 NGot= 939524096 MDV= 939292027 LenX= 939292027 LenY= 939178690 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523196 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= 730000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 4.62D+02 1.00D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 1.67D+02 2.10D+00. 168 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 6.19D-01 5.61D-02. 168 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 2.72D-04 1.07D-03. 105 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 2.88D-08 9.85D-06. 7 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 3.04D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 2.56D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 787 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.147 -29.107 267.445 2.114 -19.835 216.103 503.010 -73.788 454.274 27.975 -63.407 425.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13441.900S Thu Jan 4 11:52:55 2018 -18.80067 -18.78589 -18.78301 -18.76671 -18.71064 -14.00998 -14.00658 -10.00854 -9.96805 -9.96061 -9.95549 -9.95317 -9.94800 -9.94118 -9.94007 -9.92884 -9.92572 -9.92285 -9.91364 -9.91065 -9.90613 -9.90506 -9.90420 -9.89847 -9.89193 -9.89029 -9.88826 -9.88668 -0.97747 -0.96183 -0.95041 -0.93861 -0.93614 -0.83776 -0.81959 -0.77973 -0.76443 -0.71510 -0.69834 -0.68488 -0.67290 -0.66995 -0.65640 -0.64036 -0.62573 -0.61596 -0.60399 -0.58236 -0.55818 -0.55303 -0.53752 -0.52755 -0.51940 -0.50497 -0.50069 -0.48305 -0.46808 -0.45200 -0.44862 -0.43811 -0.43067 -0.42759 -0.41973 -0.41112 -0.40455 -0.40227 -0.40169 -0.39775 -0.39199 -0.38833 -0.38581 -0.38342 -0.38221 -0.37899 -0.37194 -0.36885 -0.36428 -0.35918 -0.35212 -0.33896 -0.33692 -0.33488 -0.32555 -0.32276 -0.32188 -0.31388 -0.30413 -0.30193 -0.29578 -0.29315 -0.28557 -0.28135 -0.27341 -0.26739 -0.25972 -0.24015 -0.22874 -0.21425 -0.20633 -0.19962 -0.19644 -0.18944 -0.18820 -0.17204 -0.03895 -0.02977 -0.02318 -0.01543 0.01949 0.01958 0.03922 0.04785 0.05387 0.06739 0.07950 0.08635 0.09032 0.09417 0.09856 0.10416 0.10583 0.11153 0.11528 0.11710 0.12485 0.13015 0.13077 0.13535 0.13806 0.14655 0.15017 0.15103 0.15684 0.16129 0.16421 0.16607 0.16787 0.16927 0.17071 0.17653 0.17845 0.18108 0.18200 0.18503 0.18588 0.18978 0.19518 0.19888 0.19952 0.20483 0.21024 0.21335 0.21677 0.22069 0.22722 0.23222 0.23352 0.24356 0.24865 0.24911 0.25755 0.26126 0.26984 0.27301 0.27750 0.28557 0.28770 0.29056 0.29470 0.29886 0.30113 0.30826 0.30913 0.31874 0.32066 0.32500 0.33091 0.33444 0.34024 0.34442 0.34830 0.35171 0.35618 0.36218 0.36928 0.37787 0.38126 0.38525 0.38766 0.39157 0.39587 0.39786 0.40376 0.40902 0.41395 0.41974 0.42112 0.42927 0.43131 0.43807 0.44067 0.44497 0.45424 0.46081 0.46492 0.47759 0.48263 0.49232 0.50684 0.51000 0.51939 0.52291 0.53261 0.53955 0.54560 0.55531 0.57060 0.57600 0.58119 0.59237 0.59804 0.60493 0.61385 0.61952 0.63518 0.64378 0.65054 0.65792 0.66993 0.67074 0.69345 0.70896 0.71837 0.73216 0.74847 0.75005 0.76634 0.77149 0.78207 0.79288 0.79897 0.80528 0.81792 0.82593 0.83180 0.84409 0.85241 0.86269 0.86550 0.87371 0.88542 0.89170 0.90953 0.91720 0.92457 0.93283 0.93392 0.95552 0.96392 0.97903 0.98179 0.99238 0.99976 1.00628 1.02144 1.02705 1.04203 1.04753 1.05506 1.06269 1.06431 1.07021 1.08546 1.08981 1.09306 1.10486 1.11233 1.12234 1.12814 1.13305 1.15052 1.15420 1.15979 1.16896 1.17216 1.17850 1.18372 1.19891 1.20545 1.21569 1.22867 1.25840 1.27969 1.30464 1.33199 1.34708 1.35599 1.36355 1.45148 1.47810 1.49660 1.52471 1.55896 1.74666 1.75731 1.79986 1.80294 1.82074 22.29790 22.30802 22.39318 22.51069 22.52371 22.52631 22.53383 22.53805 22.54528 22.57580 22.59702 22.60581 22.62663 22.64848 22.66884 22.67430 22.69926 22.72086 22.73259 22.78977 22.82960 31.49237 31.53184 41.56125 41.56904 41.57405 41.57815 41.59125 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 55 56 O O O O O N N 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 H -0.320626 -0.294658 -0.289339 -0.286529 -0.322359 -0.410357 -0.393816 -0.573311 -0.561548 -0.359731 -0.388734 0.583185 0.521442 -0.588232 -0.553182 -0.401674 -0.450024 0.329707 0.227930 0.216527 0.230301 0.171060 -0.360394 -0.314083 -0.530090 -0.522989 -0.536863 -0.538972 0.208230 0.220458 0.244344 0.207236 0.218598 0.252683 0.217275 0.251113 0.278687 0.296355 0.255043 0.256893 0.237532 0.258844 0.244776 0.279361 0.217851 0.257693 0.222943 0.204770 0.259955 0.226180 0.219630 0.239659 0.242149 0.230195 0.231680 0.237226 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 28 O O O O O N N C C C C C C C C C C C C C C C C C C C C C -0.320626 -0.294658 -0.289339 -0.286529 -0.322359 -0.131670 -0.097461 -0.144623 -0.109968 0.111551 0.079654 0.583185 0.521442 -0.333189 -0.296288 -0.164142 -0.191180 0.329707 0.227930 0.216527 0.230301 0.171060 -0.115619 -0.034721 0.168397 0.167915 0.164575 0.160129 0.00000 3.90438349e-01 1.62269309e+00 -8.97600400e-01 2.91146875e+02 -2.91072504e+01 2.67445112e+02 2.11401027e+00 -1.98350696e+01 2.16102648e+02 -8.2229 -6.2492 -3.1252 -0.0009 -0.0005 -0.0002 8.7288 17.3940 25.0952 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.4391 17.1773 24.9797 34.4040 40.5440 50.1479 60.9548 66.3138 74.4918 78.8510 81.9521 95.9359 116.9529 120.6013 133.4189 138.9374 161.1194 165.4074 186.4079 194.2631 208.8025 209.9960 231.9347 241.3370 244.8328 266.7394 277.3178 301.4418 308.8120 320.3403 327.9324 343.5838 352.5285 358.7550 382.8843 407.2621 439.1193 449.7724 461.4693 466.8182 486.0959 489.9464 506.9432 520.3596 545.3610 587.9172 597.9170 622.0146 641.4214 669.2621 689.5971 705.0278 710.3887 715.4248 717.5864 733.8781 736.1171 803.2236 819.6755 847.9331 855.0016 855.9214 867.1315 895.5626 898.3588 933.2982 938.8011 945.9671 952.1012 960.0458 978.2507 983.7089 991.1606 996.3371 1040.2489 1051.2542 1073.8440 1108.0582 1109.8487 1111.0682 1112.0534 1112.1604 1113.6466 1145.2236 1147.3779 1153.6789 1156.8585 1158.2322 1173.4144 1177.8756 1188.1312 1198.8067 1208.4050 1211.0976 1229.8336 1239.2407 1253.1933 1258.7636 1260.8922 1276.8417 1278.1517 1319.6116 1322.0399 1356.0746 1363.5135 1376.4722 1377.0515 1402.8981 1406.2306 1432.1817 1433.9870 1438.5665 1440.4483 1443.3751 1454.6218 1455.4251 1457.6315 1466.0746 1466.6425 1468.5077 1472.3950 1473.1418 1474.2186 1482.3146 1482.9787 1483.1696 1496.1783 1498.6637 1509.2844 1577.1341 1580.6057 1613.5671 1617.1769 1626.8494 2960.2487 2966.0221 2967.0637 2968.3782 2974.0669 2975.0431 2991.6293 3007.9403 3018.4045 3057.3736 3057.4130 3058.5818 3069.4092 3076.2158 3078.6869 3082.7339 3119.8817 3121.7755 3122.1323 3125.9428 3135.6058 3136.1584 3139.4403 3140.1282 3162.8129 3166.5894 3539.8182 3552.2272 4.6068 4.4947 4.6882 4.8310 4.7167 4.7839 5.0070 4.4257 3.0116 2.6435 2.6510 3.7927 3.5805 4.0628 1.8493 1.7563 2.1183 2.0025 3.1461 2.9926 3.0735 3.3036 1.3991 2.0713 1.3125 3.2785 2.7430 2.8367 3.2989 3.5997 3.2900 1.6419 3.4438 3.7952 2.9923 3.8028 3.7524 4.4244 4.1813 3.8104 3.7507 3.6132 2.0126 2.4865 2.1901 4.3897 4.6690 3.6405 3.4175 4.0822 4.0830 4.6646 9.2092 5.2745 4.9928 3.5459 3.5300 1.4072 1.4696 2.0406 2.9014 3.2925 2.7867 1.5752 1.8381 1.8836 1.6826 1.5327 2.9036 2.5313 7.3322 7.1163 3.4713 3.3031 1.9834 2.0582 4.2213 2.4006 1.5827 1.9095 1.2786 1.2802 1.2598 1.4909 1.5068 1.6552 1.4042 1.4701 1.4362 1.5111 1.3041 1.6425 1.8056 1.7010 1.4471 1.2989 3.1034 3.7137 1.5749 1.6761 1.5116 1.3180 1.4899 1.3291 1.3411 6.1219 5.2986 2.1674 2.0122 1.2514 1.2986 1.1727 1.3286 1.2576 1.0740 1.0683 1.2600 1.0484 1.0510 1.1733 1.1047 1.1801 1.1230 1.0570 1.0838 1.0540 2.4834 2.5175 2.2458 7.2054 7.1497 6.5753 6.6897 4.9012 1.0645 1.0325 1.0337 1.0339 1.0376 1.0602 1.0609 1.0625 1.1004 1.1030 1.1008 1.1041 1.0928 1.0959 1.0999 1.1038 1.1043 1.1019 1.1037 1.1001 1.0897 1.0886 1.0912 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