Gaussian 09 GINC-KIMIK2035 CBGUSER 000189908 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.20139999999986 1 1 AuxInfo=1/0/N:16,13,15,7,8,12,9,21,19,20,17,18,5,10,14,6,11,3,4,2,1/E:(4,5)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.4,21.1/rA:47O1N4NNCC3CCCC3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s2;s5;s3s6;s1s4s6;s9;s10;s4;s3;s12;s14;s14;s17;s18;s19s20;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7438.inp" -scrdir="/scratch/" chk=000189908.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 000189908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 11 5 6 7 8 4 10 15 11 14 9 22 23 10 11 24 25 26 27 28 29 12 30 31 13 16 32 33 34 35 36 17 18 37 38 39 40 41 42 19 43 20 44 21 45 21 46 47 1.2047 1.5391 1.4549 1.5208 1.5169 1.4117 1.3745 1.4731 1.4673 1.4545 1.5326 1.1123 1.1141 1.4148 1.4639 1.1073 1.107 1.1038 1.1132 1.1083 1.1013 1.5365 1.1099 1.11 1.4754 1.5248 1.1081 1.1092 1.1055 1.1062 1.1071 1.4027 1.4035 1.1066 1.1119 1.1073 1.0973 1.0964 1.099 1.3984 1.0915 1.3967 1.0875 1.3982 1.0926 1.4002 1.0918 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 10 3 3 11 2 2 2 9 9 22 2 2 10 2 2 2 24 24 25 2 2 2 27 27 28 5 5 5 12 12 30 3 3 6 1 1 4 9 9 9 16 16 32 10 10 10 34 34 35 4 4 17 3 3 3 37 37 38 12 12 12 40 40 41 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 7 8 7 8 8 10 15 15 11 14 14 9 22 23 22 23 23 10 11 11 24 25 26 25 26 26 27 28 29 28 29 29 12 30 31 30 31 31 6 13 13 4 6 6 16 32 33 32 33 33 34 35 36 35 36 36 17 18 18 37 38 39 38 39 39 40 41 42 41 42 42 19 43 43 20 44 44 21 45 45 21 46 46 20 47 47 110.6791 108.676 109.1611 109.6887 111.2503 107.2909 109.9297 120.6986 127.0537 107.6957 119.6515 123.1192 112.6539 108.8853 108.5678 109.6715 110.1225 106.7555 127.9106 123.5061 108.582 110.7939 111.6883 111.6639 107.0083 107.4914 107.9747 111.568 111.7548 111.6259 105.0249 108.029 108.5433 110.467 111.0462 110.7128 109.3821 109.7434 105.363 108.7084 121.6046 129.6831 122.2588 133.2137 104.3945 111.077 110.4264 110.2984 109.5359 109.4077 105.9622 113.4097 112.5182 111.5392 105.6395 106.1227 107.1222 116.2328 122.0247 121.7356 111.5195 111.5723 110.1234 106.8366 109.3257 107.3132 112.1652 112.3018 111.0523 107.3567 106.7184 106.9213 118.5908 120.7966 120.6031 118.652 121.2395 120.1031 120.4142 119.5607 120.0251 120.371 119.7698 119.8573 120.2326 119.9065 119.86 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 10 10 15 15 4 4 15 15 4 4 4 10 10 10 3 3 14 14 3 3 11 11 2 2 2 22 22 22 23 23 23 2 2 11 11 2 2 10 10 5 5 5 30 30 30 31 31 31 3 3 3 6 6 6 9 9 9 32 32 32 33 33 33 4 4 18 18 4 4 17 17 14 14 43 43 14 14 44 44 17 17 45 45 18 18 46 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 10 10 10 10 15 15 15 15 15 15 11 11 11 11 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 22 23 9 22 23 9 22 23 10 11 10 11 10 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 14 11 14 6 13 6 13 37 38 39 37 38 39 1 6 1 6 17 18 17 18 12 30 31 12 30 31 12 30 31 3 13 3 13 1 4 1 4 16 32 33 16 32 33 16 32 33 34 35 36 34 35 36 40 41 42 40 41 42 40 41 42 19 43 19 43 20 44 20 44 21 45 21 45 21 46 21 46 20 47 20 47 19 47 19 47 57.1287 -64.7619 179.368 177.6402 55.7497 -60.1205 -65.642 172.4674 56.5973 65.2992 -114.2365 -54.6072 125.8571 -173.1531 7.3112 -178.4802 -59.2869 61.7325 -57.3583 61.835 -177.1456 63.6095 -177.1972 -56.1778 63.2071 -179.5431 -57.7709 -59.2215 58.0284 179.8005 -179.1986 -61.9488 59.8234 -8.7388 -156.0449 -172.6181 40.0759 7.4657 -173.1877 170.0585 -10.5949 114.6544 -4.7318 -123.7891 -46.254 -165.6402 75.3026 -177.2881 6.3919 -31.3769 152.3031 -140.2394 40.7028 77.67 -101.3878 -179.7284 58.7271 -57.9515 -58.2836 -179.8281 63.4933 58.9127 -62.6318 -179.3104 177.2055 -2.0715 -3.203 177.52 1.8531 177.5821 -177.7604 -2.0314 -179.9746 58.293 -58.4916 -57.4507 -179.1831 64.0323 57.6782 -64.0542 179.1612 -32.5412 -152.376 87.208 146.6547 26.8199 -93.5961 60.7361 -60.279 -179.9465 -177.0131 61.9718 -57.6957 -61.2667 177.7181 58.0506 -179.1051 -0.2246 -0.0443 178.8361 179.5377 0.3863 0.5314 -178.62 -0.4851 179.4408 -179.3677 0.5581 -0.4941 -179.9837 178.6672 -0.8224 0.5226 -179.8265 -179.4029 0.248 -0.0218 -179.6729 179.4673 -0.1838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 79920 LenC2= 14153 LenP2D= 44340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.86D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00118 0.00269 0.00283 0.00402 0.00425 0.00481 0.00578 0.00685 0.00774 0.01062 0.01266 0.01557 0.01736 0.02038 0.02077 0.02096 0.02099 0.02106 0.02109 0.02115 0.02126 0.02133 0.02487 0.02737 0.03566 0.03632 0.04222 0.04548 0.04748 0.04838 0.05093 0.05507 0.05571 0.05859 0.05895 0.05970 0.06111 0.06537 0.06722 0.07078 0.07256 0.07387 0.07441 0.07527 0.08065 0.08248 0.09009 0.11968 0.12146 0.13116 0.14573 0.15099 0.15646 0.15932 0.15936 0.15951 0.15987 0.15994 0.15999 0.16000 0.16001 0.16005 0.16019 0.16031 0.16055 0.16093 0.16156 0.16167 0.16308 0.16428 0.16717 0.18767 0.21839 0.21967 0.21984 0.22035 0.22742 0.23281 0.24068 0.24174 0.24599 0.24830 0.26402 0.26799 0.28554 0.29285 0.29566 0.29943 0.30659 0.31022 0.31513 0.32176 0.32341 0.32459 0.32592 0.32688 0.32709 0.32738 0.32827 0.32885 0.32904 0.32940 0.32997 0.33038 0.33182 0.33238 0.33277 0.33362 0.33570 0.33810 0.33905 0.34045 0.34267 0.34524 0.34580 0.34622 0.34680 0.34940 0.35173 0.35482 0.36218 0.37296 0.37890 0.41582 0.41823 0.43406 0.45392 0.45714 0.45854 0.47897 0.50561 0.53312 0.75548 0.88614 RFO step: Lambda=-6.96280602D-08. 1 2 3 0.00144298 0.00000193 0.00000000 0.00000174 0.00000006 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.40649 2.92952 2.82514 2.91611 2.91632 2.68260 2.62424 2.79377 2.68375 2.71882 2.90593 2.08245 2.08751 2.65786 2.76781 2.07958 2.07939 2.08129 2.07460 2.07808 2.08102 2.93218 2.08807 2.09192 2.84955 2.91646 2.09669 2.09414 2.07976 2.08926 2.07742 2.67174 2.67896 2.08612 2.07681 2.08185 2.08846 2.08943 2.08530 2.66697 2.06608 2.66620 2.07100 2.67221 2.06821 2.67364 2.06866 2.06844 2.00072 1.88414 1.89673 1.88451 1.91211 1.88211 1.90582 2.09734 2.20803 1.90724 2.14488 2.19408 2.01761 1.85861 1.83302 1.94973 1.91848 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0.00002 0.00010 0.00001 0.00006 -0.00005 0.00002 -0.00004 -0.00027 -0.00020 -0.00026 -0.00014 -0.00007 -0.00012 0.00001 0.00000 -0.00057 -0.00059 0.00013 0.00007 0.00080 0.00074 -0.00180 -0.00190 -0.00185 -0.00252 -0.00262 -0.00257 -0.00042 -0.00014 -0.00035 -0.00007 0.00086 0.00082 0.00082 0.00077 0.00002 0.00009 0.00017 0.00014 0.00021 0.00029 0.00021 0.00027 0.00035 0.00067 0.00075 -0.00021 -0.00014 -0.00023 -0.00052 0.00050 0.00022 0.00040 0.00033 0.00039 0.00033 0.00027 0.00032 0.00033 0.00026 0.00032 0.00268 0.00261 0.00259 0.00260 0.00253 0.00251 -0.00017 -0.00021 -0.00020 -0.00010 -0.00013 -0.00013 -0.00016 -0.00019 -0.00019 -0.00007 0.00000 -0.00002 0.00005 0.00007 0.00008 0.00002 0.00003 -0.00001 0.00000 -0.00007 -0.00006 0.00000 -0.00002 -0.00001 -0.00003 0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00002 0.00002 0.00008 -0.00003 0.00001 -0.00006 -0.00005 -0.00005 0.00000 0.00004 0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00000 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0.00045 0.00033 0.00036 0.00036 0.00025 0.00029 0.00028 -0.00077 -0.00032 -0.00069 -0.00024 -0.00053 -0.00008 0.00057 0.00061 0.00058 0.00052 0.00056 0.00053 0.00046 0.00050 0.00046 -0.00005 -0.00003 -0.00013 -0.00019 -0.00017 -0.00026 -0.00007 -0.00005 -0.00014 -0.00008 -0.00052 -0.00080 -0.00123 0.00021 0.00011 0.00096 0.00086 -0.00040 -0.00041 -0.00044 -0.00120 -0.00121 -0.00125 -0.00007 -0.00008 0.00040 0.00039 0.00109 0.00124 0.00057 0.00072 -0.00014 -0.00012 -0.00012 -0.00020 -0.00017 -0.00018 -0.00020 -0.00017 -0.00018 0.00015 0.00027 -0.00026 -0.00014 -0.00015 -0.00015 0.00021 0.00021 -0.00008 -0.00006 -0.00007 -0.00011 -0.00009 -0.00010 -0.00010 -0.00008 -0.00009 0.00056 0.00047 0.00051 0.00042 0.00034 0.00038 0.00007 0.00009 0.00009 0.00007 0.00009 0.00009 0.00006 0.00008 0.00008 0.00014 0.00010 -0.00001 -0.00005 -0.00012 -0.00015 0.00003 0.00001 0.00000 -0.00002 0.00005 0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00012 0.00015 -0.00005 -0.00021 -0.00013 -0.00017 0.00015 -0.00001 0.00003 0.00003 -0.00001 0.00009 -0.00015 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00004 0.00002 -0.00011 0.00001 -0.00004 0.00004 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00004 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00014 -0.00010 0.00014 -0.00022 0.00013 -0.00010 0.00008 0.00026 0.00018 0.00002 0.00024 -0.00013 -0.00009 0.00004 -0.00002 0.00010 -0.00005 0.00002 0.00005 0.00006 0.00007 0.00000 -0.00005 -0.00002 -0.00002 0.00003 0.00005 0.00006 0.00001 -0.00006 0.00004 0.00005 -0.00010 0.00012 -0.00010 -0.00003 -0.00008 0.00008 0.00001 -0.00007 0.00004 0.00003 -0.00015 0.00025 -0.00008 0.00003 0.00004 -0.00003 -0.00001 0.00000 -0.00005 0.00003 -0.00013 0.00007 0.00017 -0.00016 0.00001 -0.00002 0.00003 -0.00001 0.00007 0.00008 -0.00012 0.00002 -0.00005 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00005 0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00077 0.00067 0.00064 0.00050 0.00040 0.00037 0.00039 0.00029 0.00026 -0.00169 -0.00030 -0.00148 -0.00010 -0.00130 0.00008 0.00062 0.00057 0.00059 0.00058 0.00053 0.00055 0.00056 0.00051 0.00053 -0.00010 -0.00001 -0.00016 -0.00046 -0.00037 -0.00052 -0.00020 -0.00012 -0.00026 -0.00007 -0.00052 -0.00137 -0.00182 0.00034 0.00018 0.00176 0.00160 -0.00220 -0.00232 -0.00229 -0.00372 -0.00384 -0.00381 -0.00049 -0.00021 0.00004 0.00032 0.00195 0.00206 0.00139 0.00150 -0.00012 -0.00003 0.00004 -0.00005 0.00004 0.00011 0.00001 0.00010 0.00017 0.00082 0.00102 -0.00048 -0.00028 -0.00039 -0.00067 0.00071 0.00043 0.00031 0.00027 0.00032 0.00022 0.00017 0.00022 0.00023 0.00018 0.00023 0.00324 0.00308 0.00310 0.00302 0.00286 0.00289 -0.00011 -0.00012 -0.00011 -0.00003 -0.00004 -0.00004 -0.00010 -0.00011 -0.00010 0.00007 0.00010 -0.00003 -0.00001 -0.00006 -0.00007 0.00005 0.00004 0.00000 -0.00002 -0.00002 -0.00004 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 2.40650 2.92951 2.82526 2.91626 2.91628 2.68239 2.62411 2.79360 2.68391 2.71882 2.90596 2.08248 2.08750 2.65795 2.76765 2.07959 2.07938 2.08129 2.07458 2.07808 2.08102 2.93218 2.08808 2.09193 2.84952 2.91643 2.09669 2.09415 2.07979 2.08928 2.07731 2.67175 2.67893 2.08616 2.07680 2.08182 2.08846 2.08944 2.08531 2.66696 2.06610 2.66624 2.07101 2.67224 2.06821 2.67363 2.06866 2.06844 2.00085 1.88404 1.89687 1.88429 1.91224 1.88201 1.90590 2.09760 2.20821 1.90727 2.14512 2.19395 2.01753 1.85865 1.83299 1.94983 1.91843 1.87809 2.29915 2.05930 1.91252 1.88306 1.89238 1.90052 1.93353 1.92411 1.92907 1.89677 1.88070 1.88445 1.91688 1.93382 1.94944 1.92674 1.92650 1.94254 1.89018 1.91431 1.86181 1.87622 2.06710 2.33971 2.18421 2.27673 1.82074 1.95519 1.91889 1.91056 1.91208 1.90972 1.85467 1.93873 1.93970 1.96062 1.86424 1.86884 1.88744 2.06554 2.10469 2.11196 1.94087 1.89313 1.92756 1.89487 1.92169 1.88430 1.94178 1.94418 1.93507 1.88192 1.87794 1.88014 2.07944 2.09317 2.11039 2.08091 2.10135 2.10070 2.10148 2.08566 2.09603 2.09841 2.08804 2.09657 2.09376 2.09520 2.09419 1.25560 -0.92136 -2.91032 -2.92717 1.17905 -0.80991 -0.89038 -3.06735 1.22688 0.29207 -3.03653 -1.80821 1.14638 2.42976 -0.89884 -3.11775 -1.02271 1.07707 -0.94567 1.14938 -3.03403 1.11901 -3.06913 -0.96935 1.19651 -3.01039 -0.90217 -1.00194 1.07435 -3.10062 -3.04859 -0.97230 1.13591 -0.04689 -2.91467 -2.81634 0.59906 0.01041 3.13512 2.75017 -0.40831 1.80889 -0.27362 -2.33536 -0.89122 -2.97372 1.24772 -3.02646 0.06129 -0.16821 2.91954 -2.44389 0.74524 1.01744 -2.07661 -2.98794 1.20608 -0.85782 -0.85897 -2.94814 1.27114 1.22463 -0.86454 -2.92844 2.99521 -0.12572 0.02876 -3.09217 0.03436 -3.04936 3.02816 -0.05557 -3.10089 1.05188 -0.97929 -0.98993 -3.12035 1.13167 1.03563 -1.09479 -3.12596 0.27889 -1.79414 2.37169 -2.88511 1.32504 -0.79231 1.05734 -1.04305 -3.13663 -3.09155 1.09126 -1.00233 -1.06475 3.11805 1.02447 -3.10043 0.02126 -0.00658 3.11510 3.11952 0.00053 0.02674 -3.09225 -0.01566 3.13191 -3.13714 0.01043 -0.02477 3.13655 3.09423 -0.02764 0.01754 -3.13241 -3.13007 0.00316 0.00297 -3.13026 3.12474 -0.00850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.009003 0.001443 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.456234e-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 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 11 5 6 7 8 4 10 15 11 14 9 22 23 10 11 24 25 26 27 28 29 12 30 31 13 16 32 33 34 35 36 17 18 37 38 39 40 41 42 19 43 20 44 21 45 21 46 47 1.2735 1.5502 1.495 1.5431 1.5433 1.4196 1.3887 1.4784 1.4202 1.4387 1.5378 1.102 1.1047 1.4065 1.4647 1.1005 1.1004 1.1014 1.0978 1.0997 1.1012 1.5516 1.105 1.107 1.5079 1.5433 1.1095 1.1082 1.1006 1.1056 1.0993 1.4138 1.4176 1.1039 1.099 1.1017 1.1052 1.1057 1.1035 1.4113 1.0933 1.4109 1.0959 1.4141 1.0945 1.4148 1.0947 1.0946 -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 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 5 5 5 6 6 7 4 4 10 3 3 11 2 2 2 9 9 22 2 2 10 2 2 2 24 24 25 2 2 2 27 27 28 5 5 5 12 12 30 3 3 6 1 1 4 9 9 9 16 16 32 10 10 10 34 34 35 4 4 17 3 3 3 37 37 38 12 12 12 40 40 41 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 7 8 7 8 8 10 15 15 11 14 14 9 22 23 22 23 23 10 11 11 24 25 26 25 26 26 27 28 29 28 29 29 12 30 31 30 31 31 6 13 13 4 6 6 16 32 33 32 33 33 34 35 36 35 36 36 17 18 18 37 38 39 38 39 39 40 41 42 41 42 42 19 43 43 20 44 44 21 45 45 21 46 46 20 47 47 114.6327 107.9535 108.6748 107.9745 109.5559 107.8371 109.1954 120.1688 126.5109 109.2771 122.8923 125.7116 115.6008 106.4906 105.0241 111.7116 109.9208 107.605 131.7285 117.9858 109.575 107.8914 108.4284 108.8928 110.7843 110.2413 110.5245 108.6735 107.7557 107.9746 109.8269 110.7967 111.7001 110.3876 110.3855 111.3016 108.3043 109.677 106.6733 107.5033 118.4338 134.0536 125.1542 130.433 104.3254 112.0224 109.9418 109.4685 109.5545 109.4188 106.2678 111.0793 111.1437 112.331 106.8031 107.0858 108.1417 118.3478 120.5883 121.007 111.1997 108.4637 110.4478 108.567 110.1072 107.9626 111.2561 111.3919 110.8714 107.8262 107.5984 107.7249 119.1409 119.9329 120.9161 119.2276 120.397 120.3626 120.4082 119.4981 120.0927 120.2296 119.637 120.1237 119.9632 120.0459 119.9892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 10 10 15 15 4 4 15 15 4 4 4 10 10 10 3 3 14 14 3 3 11 11 2 2 2 22 22 22 23 23 23 2 2 11 11 2 2 10 10 5 5 5 30 30 30 31 31 31 3 3 3 6 6 6 9 9 9 32 32 32 33 33 33 4 4 18 18 4 4 17 17 14 14 43 43 14 14 44 44 17 17 45 45 18 18 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 10 10 10 10 15 15 15 15 15 15 11 11 11 11 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 22 23 9 22 23 9 22 23 10 11 10 11 10 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 14 11 14 6 13 6 13 37 38 39 37 38 39 1 6 1 6 17 18 17 18 12 30 31 12 30 31 12 30 31 3 13 3 13 1 4 1 4 16 32 33 16 32 33 16 32 33 34 35 36 34 35 36 40 41 42 40 41 42 40 41 42 19 43 19 43 20 44 20 44 21 45 21 45 21 46 21 46 20 47 20 47 19 47 19 71.8967 -52.8286 -166.7854 -167.7429 67.5317 -46.4251 -51.0377 -175.763 70.2802 16.831 -173.9632 -103.5176 65.6881 139.2897 -51.5046 -178.6693 -58.6293 61.6781 -54.2159 65.8241 -173.8685 64.0825 -175.8774 -55.5701 68.5608 -172.4822 -51.6816 -57.3805 61.5766 -177.6229 -174.6594 -55.7023 65.0982 -2.6824 -166.9686 -161.2861 34.4277 0.5768 179.6186 157.4719 -23.4863 103.7676 -15.5444 -133.6752 -50.8498 -170.1618 71.7074 -173.375 3.5238 -9.64 167.2588 -140.1362 42.5813 58.2156 -119.0669 -171.1893 69.1049 -49.1519 -49.2124 -168.9182 72.8249 70.1657 -49.5401 -167.7969 171.5661 -7.2615 1.6755 -177.1521 1.9911 -174.6775 173.46 -3.2085 -177.6861 60.2525 -56.1276 -56.7314 -178.7928 64.8272 59.3241 -62.7374 -179.1174 15.7938 -102.9732 135.71 -165.4777 75.7552 -45.5616 60.5869 -59.7554 -179.7091 -177.1306 62.527 -57.4266 -61.0002 178.6575 58.7038 -177.6457 1.2123 -0.3751 178.4829 178.7385 0.0347 1.529 -177.1749 -0.8973 179.4463 -179.7437 0.5999 -1.4167 179.7127 177.2876 -1.583 1.004 -179.4747 -179.3416 0.1797 0.17 -179.3516 179.0351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.20139999999986 AuxInfo=1/0/N:16,13,15,7,8,12,9,21,19,20,17,18,5,10,14,6,11,3,4,2,1/E:(4,5)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.4,21.1/rA:47O1N4NNCC3CCCC3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s2;s5;s3s6;s1s4s6;s9;s10;s4;s3;s12;s14;s14;s17;s18;s19s20;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.110225 0.000000 3.468789 3.682141 0.000000 2.343374 3.723406 1.411686 0.000000 4.117773 1.539081 4.385052 4.573492 0.000000 2.451392 1.454941 2.266774 2.316038 2.463159 0.000000 4.254674 1.520821 4.281403 4.614921 2.486103 2.433252 0.000000 2.731004 1.516878 4.656855 4.256769 2.490429 2.453074 2.446455 0.000000 3.931906 2.556302 4.564965 4.484469 1.532602 2.958004 3.872152 3.047014 0.000000 3.525273 2.578351 1.374500 2.281429 3.193716 1.414762 3.080771 3.825960 3.692888 0.000000 1.204700 2.571242 2.324913 1.467343 3.589289 1.463883 3.645667 2.824416 3.594794 2.337612 0.000000 5.422864 3.907509 5.742884 5.810777 2.521237 4.374070 5.005333 4.431052 1.536525 4.854520 5.076333 0.000000 4.949257 3.251089 2.488250 3.682774 3.454958 2.616081 3.285606 4.719048 4.208640 1.475362 3.785985 5.032060 0.000000 2.973576 5.021794 2.477922 1.454510 5.983711 3.667304 5.813015 5.331233 5.838646 3.607186 2.569230 7.166429 4.928162 0.000000 4.799831 5.064204 1.473092 2.507223 5.587626 3.695587 5.547525 6.117007 5.683661 2.549382 3.725774 6.659679 3.044661 3.010881 0.000000 5.864585 5.079980 6.405340 6.279666 3.878193 5.312280 6.341186 5.395774 2.524099 5.779178 5.680280 1.524809 6.119302 7.494508 7.202554 0.000000 3.260481 5.834257 3.626382 2.426283 6.661545 4.574894 6.832260 5.916302 6.219064 4.699395 3.271998 7.474045 6.055901 1.402707 4.046257 7.531390 0.000000 3.987507 5.740778 3.016796 2.500074 6.858220 4.415790 6.221730 6.104455 6.947974 4.165392 3.536460 8.303679 5.309161 1.403479 3.247731 8.759425 2.451200 0.000000 4.418090 7.126567 4.810172 3.712656 8.028916 5.880180 8.041969 7.114032 7.598956 5.965711 4.557061 8.851513 7.287179 2.408413 5.013724 8.845232 1.398387 2.810345 0.000000 4.977026 7.052596 4.370734 3.759865 8.191502 5.759085 7.537401 7.273152 8.200085 5.557399 4.750225 9.554382 6.683188 2.408359 4.395375 9.900133 2.811198 1.396663 2.426328 0.000000 5.156360 7.657840 5.109549 4.230896 8.706737 6.379249 8.352636 7.718001 8.484329 6.323449 5.166596 9.797806 7.556056 2.777651 5.157193 9.939549 2.426994 2.426636 1.398247 1.400161 0.000000 4.823137 2.171250 4.246808 4.765180 1.112343 2.749726 2.677710 3.449102 2.175758 2.965120 4.064404 2.749309 2.760762 6.213055 5.252178 4.167439 7.008563 6.996223 8.383162 8.372103 8.985679 0.000000 4.856254 2.168408 5.445836 5.597929 1.114101 3.411730 2.709877 2.687485 2.182871 4.215444 4.493106 2.762143 4.345684 6.974960 6.666081 4.178913 7.631353 7.817243 8.979154 9.137055 9.655829 1.786912 0.000000 4.147289 2.175955 4.277547 4.516943 3.465218 2.682944 1.107330 2.725554 4.715867 3.308997 3.606424 5.974204 3.700934 5.513396 5.544282 7.231361 6.602280 5.720655 7.696054 6.965282 7.857188 3.700992 3.736637 0.000000 4.934953 2.186897 4.134190 4.795019 2.742558 2.731523 1.106951 3.435045 4.167654 2.848999 4.110257 5.121516 2.563451 6.036441 5.200229 6.511550 7.153841 6.365079 8.377723 7.722668 8.627928 2.459672 3.075540 1.780060 0.000000 4.985134 2.184178 5.365296 5.636958 2.761051 3.403666 1.103785 2.675133 4.205101 4.136950 4.548626 5.164715 4.216862 6.830120 6.632251 6.561530 7.785065 7.260095 8.992346 8.548985 9.334499 3.050534 2.515468 1.783045 1.788237 0.000000 2.292828 2.186715 4.761011 4.119794 2.782010 2.737371 3.441263 1.113238 2.729220 4.125620 2.688837 4.121127 5.171999 5.134418 6.191391 4.807515 5.468769 6.103064 6.672623 7.199810 7.448699 3.820241 3.089402 3.749033 4.328625 3.721284 0.000000 2.517183 2.185262 4.697800 4.171161 3.476285 2.728935 2.724911 1.108279 4.054171 4.061673 2.773519 5.494374 5.078672 5.017643 6.165080 6.400372 5.645687 5.619669 6.715046 6.698156 7.184291 4.321834 3.717205 2.534387 3.762199 3.042259 1.762744 0.000000 3.774421 2.178305 5.666924 5.347000 2.732930 3.415573 2.702155 1.101268 3.416823 4.713401 3.922924 4.560327 5.400978 6.430570 7.110493 5.601364 6.995652 7.173951 8.178001 8.333248 8.783240 3.717870 2.456951 3.098012 3.719439 2.458672 1.791916 1.793704 0.000000 3.584743 2.816609 5.070362 4.689005 2.191437 3.312255 4.221216 2.711251 1.109868 4.329590 3.603063 2.173615 5.072956 5.912857 6.291638 2.745143 6.127961 7.076917 7.453206 8.244397 8.409448 3.107384 2.554942 4.940008 4.758931 4.454220 2.074985 3.693501 3.017267 0.000000 3.526620 2.805438 3.759085 3.655558 2.187285 2.618691 4.187003 3.447133 1.109963 3.129217 3.043601 2.178345 3.812427 4.990422 4.779579 2.752649 5.332728 6.154918 6.722411 7.384073 7.628055 2.548057 3.110178 4.897048 4.378308 4.761292 3.039332 4.279603 4.088627 1.765382 0.000000 5.980455 4.200687 5.646107 5.969964 2.760475 4.547597 5.105851 5.034370 2.185706 4.715019 5.428346 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2.944264 1.543252 4.637702 4.266127 2.513352 2.482175 2.494361 0.000000 5.266952 2.613055 4.865453 5.340198 1.537753 3.263727 3.910886 2.974666 0.000000 3.588252 2.648077 1.388688 2.289094 3.118604 1.406478 3.525522 3.770916 3.580393 0.000000 1.273459 2.536784 2.315866 1.420181 3.909425 1.464659 3.054795 2.954655 4.567793 2.346014 0.000000 6.746504 3.954874 5.891742 6.602087 2.536676 4.572592 5.031792 4.463802 1.551642 4.574270 5.966413 0.000000 5.056918 3.453013 2.489253 3.705868 3.216959 2.683540 4.319696 4.697420 3.457579 1.507918 3.839718 3.941175 0.000000 3.001634 5.006547 2.510665 1.438739 6.232243 3.672802 5.330264 5.458850 6.769397 3.650875 2.544057 8.038063 4.971238 0.000000 4.849940 5.105814 1.478402 2.512021 5.641807 3.660446 5.870557 5.971349 5.811058 2.560692 3.687911 6.643843 3.032811 3.035158 0.000000 7.725500 5.174239 6.760740 7.485090 3.918371 5.648431 6.404812 5.397594 2.566184 5.569144 6.946030 1.543322 4.904567 8.889710 7.309475 0.000000 3.172205 5.685886 3.680487 2.449605 7.014191 4.488871 6.069783 5.771765 7.426040 4.714177 3.162957 8.800412 6.099345 1.413824 4.115888 9.534430 0.000000 4.106350 5.891321 3.059245 2.481023 7.027048 4.559417 5.989214 6.573631 7.696171 4.284823 3.622310 8.842493 5.391789 1.417646 3.258204 9.776216 2.464472 0.000000 4.359137 7.025322 4.881331 3.740799 8.381721 5.845776 7.270041 7.097986 8.834255 6.015412 4.495755 10.201202 7.355366 2.435971 5.100503 10.933791 1.411299 2.831426 0.000000 5.085812 7.198127 4.431412 3.762618 8.396747 5.903705 7.214487 7.766947 9.061950 5.686689 4.834152 10.236879 6.780878 2.440001 4.431065 11.141068 2.835133 1.410893 2.449447 0.000000 5.191779 7.691881 5.185764 4.253782 8.998678 6.447602 7.781974 7.996519 9.569215 6.424647 5.189922 10.852642 7.650045 2.815625 5.230235 11.669169 2.451861 2.449975 1.414072 1.414831 0.000000 4.947111 2.141833 4.211547 4.829988 1.101984 2.721959 2.748721 3.448408 2.198368 2.846792 4.141131 2.719943 2.586406 6.211772 5.299511 4.195714 7.176937 6.810717 8.507106 8.206163 8.964549 0.000000 5.067348 2.123996 5.459736 5.713968 1.104665 3.443570 2.545713 2.766846 2.177737 4.147700 4.653573 2.862590 4.238575 7.070932 6.697026 4.257888 7.804676 7.851240 9.146916 9.192833 9.775178 1.780736 0.000000 2.435737 2.153071 4.368359 3.845806 3.453239 2.620102 1.100467 2.729659 4.736454 3.787278 2.636825 5.984326 4.856726 4.737471 5.840976 7.286896 5.358213 5.404462 6.468069 6.519675 6.988190 3.723269 3.579880 0.000000 3.854405 2.160010 4.308099 4.371182 2.696887 2.725718 1.100368 3.448822 4.200016 3.397263 3.473030 5.088101 3.945679 5.456632 5.676885 6.552336 6.401657 5.885307 7.560397 7.142018 7.892050 2.483905 2.811526 1.811415 0.000000 3.964011 2.166780 5.481733 5.269052 2.730501 3.410212 1.101372 2.672379 4.099374 4.506292 4.017956 5.108405 5.161810 6.360715 6.924092 6.478026 7.002978 7.052426 8.189307 8.243410 8.754353 3.149710 2.308557 1.806297 1.809321 0.000000 3.359073 2.161426 4.581007 4.302123 2.799899 2.687657 3.447690 1.097832 2.676060 3.760254 3.188392 4.200533 4.611202 5.521348 5.753388 4.866678 5.743916 6.735059 7.107132 7.928513 8.091804 3.750507 3.263938 3.695509 4.286091 3.705685 0.000000 2.153995 2.150811 4.681239 3.986026 3.455999 2.708629 2.655079 1.099674 4.030722 4.093349 2.602281 5.537497 5.260951 4.972622 6.048231 6.460567 5.116864 6.120512 6.362984 7.198870 7.305283 4.265132 3.693596 2.425002 3.684254 2.922306 1.798186 0.000000 3.868187 2.154814 5.642320 5.328123 2.647313 3.422231 2.740240 1.101226 3.116908 4.660726 3.991096 4.424322 5.402011 6.513349 6.983498 5.366859 6.818507 7.586316 8.116089 8.775097 9.011015 3.675744 2.454466 3.145570 3.711360 2.455584 1.810089 1.821402 0.000000 5.384823 2.952201 5.572813 5.828461 2.183890 3.795162 4.227820 2.727541 1.104961 4.376804 4.904357 2.169207 4.474222 7.213615 6.566578 2.763717 7.690411 8.264723 9.094649 9.583863 9.955047 3.103645 2.457821 4.969600 4.745795 4.225793 2.296937 3.800839 2.643366 0.000000 5.006057 2.818314 4.167564 4.717132 2.197026 2.942319 4.284801 3.178842 1.106995 3.018355 4.163430 2.188553 2.948990 6.124079 4.962314 2.806635 6.757594 7.083527 8.162829 8.431385 8.908468 2.645624 3.098609 4.950771 4.555391 4.702966 2.622186 4.101577 3.641573 1.774338 0.000000 6.946101 4.192504 5.579728 6.482829 2.784534 4.580463 5.162916 5.017445 2.193847 4.283507 6.026637 1.109519 3.337034 7.897179 6.207985 2.181543 8.801017 8.550786 10.172426 9.956756 10.694040 2.511863 3.261857 6.126668 4.990858 5.381997 4.827887 6.031626 5.112615 3.092134 2.545829 0.000000 7.190566 4.249937 6.671775 7.304022 2.743339 5.140582 5.074365 4.716023 2.186735 5.305246 6.529792 1.108173 4.723143 8.740807 7.535262 2.178787 9.508887 9.522190 10.906136 10.919210 11.550463 2.959660 2.624806 6.100638 5.123194 4.928256 4.640027 5.800414 4.428399 2.530532 3.101159 1.774242 0.000000 5.717795 4.478263 2.590643 3.976567 4.286738 3.519986 5.349642 5.640527 4.338033 2.163053 4.451709 4.684598 1.100559 5.065129 2.543025 5.423923 6.213011 5.346526 7.382274 6.667478 7.578888 3.661129 5.318512 5.794379 4.947644 6.233604 5.443895 6.143866 6.406659 5.335284 3.669438 3.991078 5.550980 0.000000 5.465573 3.673891 3.116756 4.271456 3.310355 3.145390 4.187020 5.102842 3.884366 2.167682 4.320655 4.171725 1.105589 5.469703 3.719605 5.327648 6.700652 5.694244 7.902373 7.073900 8.066864 2.391494 4.163921 4.809572 3.557406 4.981315 5.220141 5.665144 5.684203 4.944912 3.658788 3.424406 4.753408 1.771172 0.000000 5.465969 3.431228 3.315829 4.402636 2.803616 3.007864 4.519052 4.508671 2.637392 2.177618 4.320172 2.938148 1.099321 5.750109 3.841162 3.812079 6.746418 6.330524 8.066212 7.720598 8.493345 2.324273 3.818243 5.200204 4.283136 5.196111 4.280400 5.255868 5.091485 3.685824 2.134672 2.368710 3.818457 1.769368 1.785414 0.000000 5.324875 5.325269 2.141189 3.143258 5.688395 3.962174 6.323122 6.056348 5.560420 2.857495 4.154651 6.310519 3.085441 3.788068 1.103928 6.760851 4.643153 4.225955 5.677377 5.331088 5.969634 5.428080 6.784535 6.394923 6.214439 7.315309 5.647830 6.249494 7.051352 6.278919 4.592629 5.915492 7.292309 2.463366 3.976441 3.625604 0.000000 4.932887 5.778051 2.103000 2.564892 6.504784 4.286397 6.453731 6.506944 6.708195 3.414970 3.937642 7.642115 4.096317 2.531788 1.098999 8.281449 3.476726 2.624749 4.260414 3.589585 4.305134 6.234958 7.535544 6.248430 6.326388 7.528400 6.297659 6.413922 7.566833 7.379127 5.843596 7.263000 8.528749 3.638649 4.740580 4.903074 1.788593 0.000000 5.609042 5.592520 2.130102 3.310705 5.967159 4.229454 6.211654 6.651008 6.232445 2.970108 4.425828 6.877302 3.026562 3.762836 1.101668 7.608149 4.974488 3.613448 5.844960 4.737734 5.746022 5.429900 6.994378 6.261997 5.824787 7.265689 6.520197 6.790811 7.603106 7.102888 5.465325 6.278826 7.729323 2.338613 3.458208 3.952347 1.807902 1.779955 0.000000 7.839980 5.383822 7.322105 7.877371 4.241831 6.005907 6.625046 5.299147 2.838032 6.146400 7.207097 2.199985 5.698741 9.268469 7.959869 1.105164 9.779722 10.262981 11.182476 11.602839 12.022870 4.756331 4.427069 7.464366 6.933856 6.576234 4.710334 6.352313 5.134562 2.581927 3.181301 3.108993 2.541001 6.282150 6.168352 4.634436 7.402465 8.870813 8.368939 0.000000 7.600912 5.329556 6.325293 7.104126 4.264500 5.519932 6.688494 5.557503 2.833748 5.274561 6.738269 2.202088 4.603599 8.458405 6.697316 1.105681 9.071839 9.351512 10.446985 10.684188 11.182864 4.489602 4.833112 7.478587 6.834105 6.921223 4.879288 6.551363 5.727849 3.124157 2.622464 2.555950 3.108535 4.943856 5.207418 3.524047 6.028148 7.641012 7.034628 1.786638 0.000000 8.740027 6.091779 7.589794 8.414046 4.725183 6.577543 7.222186 6.413549 3.527068 6.390098 7.923841 2.193862 5.536093 9.819440 8.053523 1.103491 10.527945 10.631862 11.920874 12.008811 12.601954 4.844722 4.965372 8.161815 7.264406 7.251645 5.941735 7.490212 6.319848 3.780668 3.816904 2.514267 2.519610 5.974483 5.833947 4.450830 7.492703 9.064543 8.240964 1.782279 1.784136 0.000000 2.856838 5.379243 3.926257 2.661774 6.713773 4.317841 5.921518 5.199200 6.990086 4.743558 3.007611 8.425600 6.162506 2.176438 4.489683 9.066798 1.093323 3.451108 2.184641 3.928350 3.447382 7.034755 7.474727 5.243747 6.417775 6.767896 5.063246 4.521600 6.231297 7.116643 6.325802 8.554903 9.130165 6.366356 6.858805 6.650563 4.814802 4.008184 5.465628 9.204383 8.611834 10.102421 0.000000 4.486834 5.756411 2.846355 2.720150 6.739836 4.449864 5.769363 6.671334 7.494346 3.968932 3.815265 8.510238 4.871381 2.187010 3.020107 9.520080 3.455842 1.095925 3.926723 2.180555 3.444572 6.362424 7.560289 5.318896 5.470393 6.851571 6.893189 6.350376 7.637623 8.179800 6.935595 8.102583 9.159639 4.794965 5.010007 5.895536 4.101456 2.648063 3.060804 10.099280 9.136432 10.302628 4.353238 0.000000 4.906833 7.698622 5.808079 4.617214 9.087537 6.604765 7.977267 7.576201 9.466039 6.883139 5.217566 10.879655 8.251945 3.427452 6.026139 11.538747 2.170413 3.925826 1.094450 3.441852 2.179310 9.310319 9.819277 7.136470 8.371822 8.829646 7.534740 6.774506 8.562458 9.620997 8.792245 10.932689 11.582366 8.297956 8.851848 8.890758 6.492682 5.182085 6.831650 11.704271 11.039625 12.557066 2.511993 5.020960 0.000000 6.019923 7.975766 5.128771 4.648578 9.111314 6.694975 7.885206 8.661884 9.840496 6.368067 5.728563 10.939020 7.327275 3.432653 5.000999 11.885974 3.929802 2.171744 3.442138 1.094688 2.180522 8.817145 9.893872 7.216941 7.690163 8.916314 8.870279 8.123438 9.646003 10.429580 9.231428 10.574630 11.603869 7.144896 7.505674 8.328978 5.951279 4.186853 5.088799 12.409649 11.436410 12.705514 5.022990 2.506321 4.347616 0.000000 6.181610 8.758101 6.259080 5.348296 10.081638 7.534591 8.794544 9.027668 10.659836 7.511429 6.258708 11.946907 8.714820 3.910196 6.219838 12.753769 3.442243 3.440504 2.178907 2.178982 1.094572 10.044338 10.842000 7.961280 8.900118 9.746401 9.130043 8.293487 10.027644 11.030755 9.995457 11.783752 12.643486 8.606706 9.111857 9.571117 6.941674 5.246391 6.680390 13.100428 12.252830 13.687138 4.351853 4.347736 2.510877 2.511342 0.000000 0.6553665 0.1556164 0.1400132 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= 252 252 254 254 254 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 79920 LenC2= 13943 LenP2D= 43630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.12D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 250 252 253 253 253 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -900.918528132073 -900.468571693008 0.449956439065 -901.137327807334 -0.668756114326 -901.223981590177 -0.086653782843 -901.368412276298 -0.144430686121 -901.389912359474 -0.021500083176 -901.399356175791 -0.009443816317 -901.400555438399 -0.001199262608 -901.400627099529 -0.000071661130 -901.400634279389 -0.000007179861 -901.400630402446 0.000003876943 -901.400630633132 -0.000000230686 -901.400630740368 -0.000000107236 -901.400631052802 -0.000000312434 -901.400631122032 -0.000000069230 -901.400631124756 -0.000000002724 -901.400631124874 -0.000000000118 -901.400631124946 -0.000000000072 -901.400631124905 0.000000000041 -901.400631125 19 8.973887260836e+02 -5.600433584357e+03 2.039175605450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.48343990e+00 2.24521018e+00 -1.23563646e-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 8 7 7 7 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 0.014183738 -0.068845457 0.052153763 -0.011645601 0.010924957 0.009763439 -0.001250903 0.002065345 -0.010050676 0.000821031 0.010279442 0.012223356 -0.014748777 -0.004662009 -0.007843454 0.028791629 0.000381896 -0.018817880 -0.001851371 0.019854060 0.013348346 0.006399859 -0.025456138 0.015322793 0.004925245 -0.002076501 0.002137058 0.004461411 -0.007009482 0.018823716 -0.006890787 0.053058916 -0.053911471 -0.004218036 0.002902896 0.000919060 -0.009357380 0.017445097 -0.012191602 -0.019055208 -0.005454000 -0.005748619 0.004197400 0.003849889 -0.006983117 -0.004630001 -0.006037935 -0.005795756 -0.003397486 -0.004734419 -0.000548531 -0.003896435 0.004939209 0.001256444 0.003143226 -0.012987452 -0.001681273 0.008436359 0.008350985 0.002768152 0.012802195 -0.002180048 0.001241369 0.004483598 -0.002099560 0.004788022 0.006639408 0.000667943 0.000717023 -0.000437112 -0.006183682 -0.003584939 -0.001100366 -0.008759046 0.004739194 -0.000767920 -0.005308462 -0.002800441 -0.001339500 0.012289979 0.000846840 -0.003766598 0.004406502 -0.006370091 -0.004028506 0.007395803 -0.004503323 -0.003337749 0.001659680 -0.001670398 -0.002571740 0.001862673 0.000282686 0.000903392 0.000926824 -0.000187967 0.000744317 -0.000027927 0.000622191 0.001826713 -0.002513842 0.000419861 0.003706548 -0.001769086 -0.007120035 -0.000857744 -0.000042957 -0.000386554 -0.000779885 0.000276590 0.002318265 -0.007358674 0.001019656 0.006705998 -0.000833552 -0.001858729 -0.001247306 0.000810116 -0.003268691 0.004500901 0.005297004 0.001431223 -0.002986831 -0.003021725 -0.000314338 -0.002097855 -0.001968124 0.000661636 -0.000730095 -0.002982401 0.004795077 0.000987913 0.000592229 -0.001221897 -0.000330509 0.001161494 0.001643612 0.000631581 0.001766670 -0.000278234 0.000070753 0.068845457 0.011991645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -901.421938849592 -901.421977641841 -0.000038792250 -901.422156143438 -0.000178501597 -901.422154616601 0.000001526837 -901.422156767613 -0.000002151012 -901.422156776896 -0.000000009283 -901.422156872480 -0.000000095583 -901.422156875669 -0.000000003190 -901.422156875759 -0.000000000090 -901.422156875746 0.000000000014 -901.422156876 10 8.968263909333e+02 -5.553193430430e+03 2.015832373553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.844141 -14.268087 -14.215507 -14.197399 -10.118372 -10.106211 -10.088859 -10.078039 -10.071673 -10.063544 -10.063040 -10.060618 -10.042167 -10.032439 -10.016101 -10.014483 -10.010523 -10.007691 -10.004826 -10.003984 -9.984156 -1.112858 -1.063096 -1.040090 -0.937233 -0.883065 -0.870068 -0.860240 -0.813380 -0.802976 -0.793508 -0.785774 -0.780348 -0.760146 -0.739422 -0.713191 -0.680471 -0.674810 -0.648940 -0.646389 -0.634297 -0.614879 -0.595056 -0.585554 -0.575645 -0.569806 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0.11279 0.13286 0.11256 1.17412 0.81426 0.72063 0.74155 0.92364 0.92768 0.90554 0.21193 0.19983 0.19132 1.17434 0.81410 0.76013 0.32841 0.77567 0.94850 0.86375 -0.11565 -0.19244 0.20864 1.17422 0.81436 0.73546 0.73334 0.94757 0.97451 0.78029 0.20863 0.19572 0.09542 1.17424 0.81437 0.72395 0.69363 0.92209 0.88964 0.89661 0.21046 0.17273 0.17778 1.17439 0.81404 0.75649 0.55492 0.92537 0.91829 0.76938 0.06370 0.17200 0.20854 1.17437 0.81408 0.75272 0.53006 0.92767 0.90480 0.78804 0.07834 0.13134 0.24649 1.17442 0.81413 0.75815 0.53776 0.91225 0.93073 0.75969 0.01389 0.07345 0.22614 1.17442 0.81415 0.75755 0.53312 0.91019 0.93400 0.75929 0.00394 0.10312 0.21051 1.17443 0.81415 0.75888 0.54795 0.94858 0.89761 0.75105 0.14137 -0.01546 0.21013 0.51587 0.21770 0.51173 0.22963 0.50141 0.17998 0.50903 0.23718 0.50931 0.23855 0.51023 0.21545 0.49668 0.17746 0.51006 0.24613 0.51361 0.23975 0.51248 0.26250 0.51380 0.28736 0.51206 0.27366 0.50890 0.21471 0.50417 0.22838 0.50976 0.21334 0.50799 0.22939 0.50439 0.20906 0.50849 0.23206 0.50923 0.26870 0.50992 0.27916 0.50899 0.24799 0.51101 0.22076 0.51351 0.23648 0.51285 0.23815 0.51324 0.23893 0.51288 0.23463 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 O N N N 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 -0.269362 -0.191940 -0.116274 -0.260342 -0.371910 0.055633 -0.579763 -0.590581 -0.405624 0.351020 0.129064 -0.355650 -0.810499 0.434557 -0.659523 -0.675510 -0.357115 -0.347899 -0.200590 -0.200296 -0.228690 0.266429 0.258632 0.318617 0.253790 0.252137 0.274322 0.325857 0.243813 0.246638 0.225021 0.198843 0.214285 0.276392 0.267449 0.276897 0.262619 0.286543 0.259446 0.222073 0.210914 0.243019 0.268231 0.250011 0.249001 0.247826 0.252490 1.00000 -2.43685056e+00 9.20560803e-01 -8.29899407e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1939 2.3398 -2.1094 6.9490 -60.0583 -112.2044 -110.4478 4.4417 -8.9278 -3.9825 34.1785 -17.9675 -16.2110 4.4417 -8.9278 -3.9825 46.9949 -10.7116 -24.6381 16.7025 -10.3348 19.7819 -39.6013 9.2259 -0.8047 -9.5747 -6465.6750 -794.0939 -1519.5409 -214.5330 -140.2089 -324.0162 70.0221 -443.6340 94.0368 -1348.9041 -1557.2876 -390.6812 -4.7186 -121.2602 -112.1883 0 -901.4221569 8.07E-9 1.978E-5 25.4108802,-13.358429,-12.0524512,3.3023034,-6.6375783,-2.9609191 C01 [X(C17H26N3O1)] -2.1999999 0.8495725 -0.8643008 @ 0.000044965 -0.000013294 0.000001230 -0.000064293 -0.000111324 -0.000036106 -0.000021930 -0.000052944 -0.000005179 -0.000013403 0.000038519 -0.000023619 0.000003217 0.000025956 0.000014695 0.000078516 0.000102670 0.000015018 -0.000000313 0.000016922 0.000028380 -0.000001200 0.000004777 0.000007697 -0.000014478 0.000002393 -0.000021202 0.000020841 -0.000006418 -0.000025992 -0.000039553 0.000005121 0.000008875 0.000006466 -0.000013565 -0.000002175 -0.000012639 -0.000005399 0.000008063 0.000006281 -0.000013135 -0.000008886 0.000025656 0.000020369 0.000017166 0.000003039 0.000009675 0.000005080 0.000016362 0.000008896 -0.000011310 -0.000024376 -0.000004527 0.000015410 -0.000004074 -0.000026841 0.000004995 0.000021030 0.000001587 0.000003478 -0.000004317 0.000015924 -0.000004106 0.000007017 0.000006043 -0.000012004 0.000003453 -0.000006479 -0.000003153 0.000002148 -0.000001947 0.000000745 -0.000002923 -0.000012380 0.000005445 0.000000708 -0.000010002 -0.000002879 0.000000849 0.000002190 0.000004747 -0.000007784 -0.000010069 -0.000005446 0.000000753 0.000007353 0.000003429 -0.000003186 -0.000000273 0.000001873 0.000009385 0.000002505 0.000002189 -0.000005465 -0.000001500 0.000002838 -0.000001007 0.000002400 0.000002207 0.000000604 -0.000001157 -0.000002383 -0.000007008 -0.000006973 0.000014907 -0.000000421 0.000007754 0.000003150 -0.000003929 0.000004768 0.000000538 -0.000000867 0.000012893 0.000005839 -0.000007720 -0.000004894 0.000002247 -0.000000820 -0.000003109 -0.000001315 0.000002219 0.000000933 -0.000004891 -0.000002544 0.000002168 -0.000005505 -0.000006397 -0.000003934 -0.000003733 -0.000006850 0.000001284 -0.000001170 0.000003045 0.000002404 -0.000002341 -0.000000670 0.000002795 0.000002913 0.000001612 0.000001864 0.000000241 262.20139999999986 AuxInfo=1/0/N:16,13,15,7,8,12,9,21,19,20,17,18,5,10,14,6,11,3,4,2,1/E:(4,5)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.4,21.1/rA:47O1N4NNCC3CCCC3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s2;s5;s3s6;s1s4s6;s9;s10;s4;s3;s12;s14;s14;s17;s18;s19s20;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000189908 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H26N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 1 1 AuxInfo=1/0/N:16,13,15,7,8,12,9,21,19,20,17,18,5,10,14,6,11,3,4,2,1/E:(4,5)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.4,21.1/rA:47O1N4NNCC3CCCC3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s2;s5;s3s6;s1s4s6;s9;s10;s4;s3;s12;s14;s14;s17;s18;s19s20;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9278.inp" -scrdir="/scratch/" chk=000189908-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 000189908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000159 0.000049 0.086351 0.015202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.340737e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1739.1124986791 262 608 262 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.20139999999986 AuxInfo=1/0/N:16,13,15,7,8,12,9,21,19,20,17,18,5,10,14,6,11,3,4,2,1/E:(4,5)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.4,21.1/rA:47O1N4NNCC3CCCC3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s2;s5;s3s6;s1s4s6;s9;s10;s4;s3;s12;s14;s14;s17;s18;s19s20;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.012864 0.000000 3.539286 3.724273 0.000000 2.391914 3.686746 1.419570 0.000000 4.541939 1.550236 4.458277 4.829349 0.000000 2.487225 1.495001 2.254218 2.278483 2.563242 0.000000 3.191776 1.543140 4.420888 4.225927 2.501859 2.457673 0.000000 2.944264 1.543252 4.637703 4.266128 2.513352 2.482176 2.494362 0.000000 5.266951 2.613054 4.865453 5.340198 1.537752 3.263727 3.910886 2.974665 0.000000 3.588252 2.648077 1.388688 2.289094 3.118604 1.406478 3.525523 3.770916 3.580393 0.000000 1.273459 2.536784 2.315866 1.420181 3.909425 1.464660 3.054795 2.954656 4.567792 2.346014 0.000000 6.746505 3.954875 5.891743 6.602087 2.536676 4.572592 5.031793 4.463803 1.551643 4.574271 5.966414 0.000000 5.056918 3.453013 2.489254 3.705869 3.216959 2.683539 4.319697 4.697420 3.457579 1.507918 3.839718 3.941175 0.000000 3.001634 5.006546 2.510665 1.438739 6.232242 3.672803 5.330265 5.458850 6.769396 3.650875 2.544056 8.038063 4.971239 0.000000 4.849939 5.105813 1.478401 2.512021 5.641807 3.660446 5.870556 5.971349 5.811057 2.560691 3.687911 6.643843 3.032811 3.035159 0.000000 7.725500 5.174239 6.760740 7.485090 3.918371 5.648430 6.404813 5.397594 2.566185 5.569144 6.946030 1.543322 4.904567 8.889710 7.309474 0.000000 3.172205 5.685886 3.680487 2.449604 7.014191 4.488871 6.069784 5.771766 7.426040 4.714176 3.162956 8.800413 6.099345 1.413823 4.115888 9.534430 0.000000 4.106350 5.891321 3.059245 2.481023 7.027048 4.559417 5.989214 6.573632 7.696171 4.284823 3.622310 8.842493 5.391790 1.417647 3.258205 9.776216 2.464472 0.000000 4.359137 7.025322 4.881330 3.740798 8.381721 5.845776 7.270040 7.097986 8.834255 6.015411 4.495755 10.201203 7.355366 2.435970 5.100503 10.933791 1.411299 2.831425 0.000000 5.085812 7.198127 4.431411 3.762618 8.396747 5.903705 7.214487 7.766948 9.061950 5.686688 4.834152 10.236880 6.780879 2.440002 4.431066 11.141068 2.835133 1.410893 2.449447 0.000000 5.191779 7.691881 5.185764 4.253782 8.998678 6.447602 7.781974 7.996520 9.569215 6.424647 5.189922 10.852643 7.650046 2.815625 5.230236 11.669170 2.451861 2.449976 1.414072 1.414831 0.000000 4.947111 2.141834 4.211547 4.829989 1.101985 2.721959 2.748721 3.448409 2.198368 2.846792 4.141131 2.719943 2.586406 6.211772 5.299510 4.195714 7.176937 6.810717 8.507106 8.206163 8.964549 0.000000 5.067348 2.123996 5.459736 5.713968 1.104665 3.443570 2.545713 2.766847 2.177736 4.147701 4.653573 2.862591 4.238575 7.070932 6.697025 4.257888 7.804676 7.851240 9.146916 9.192833 9.775178 1.780736 0.000000 2.435737 2.153071 4.368359 3.845807 3.453239 2.620102 1.100467 2.729659 4.736454 3.787278 2.636826 5.984327 4.856726 4.737471 5.840976 7.286897 5.358213 5.404462 6.468069 6.519675 6.988190 3.723268 3.579880 0.000000 3.854404 2.160011 4.308099 4.371183 2.696887 2.725718 1.100367 3.448823 4.200016 3.397263 3.473030 5.088101 3.945679 5.456632 5.676884 6.552336 6.401657 5.885306 7.560396 7.142018 7.892050 2.483905 2.811526 1.811415 0.000000 3.964010 2.166780 5.481733 5.269052 2.730501 3.410211 1.101372 2.672379 4.099374 4.506292 4.017956 5.108405 5.161810 6.360715 6.924091 6.478026 7.002977 7.052425 8.189307 8.243409 8.754353 3.149709 2.308557 1.806296 1.809321 0.000000 3.359072 2.161425 4.581007 4.302122 2.799899 2.687656 3.447690 1.097832 2.676060 3.760253 3.188392 4.200534 4.611202 5.521348 5.753387 4.866678 5.743916 6.735058 7.107132 7.928513 8.091804 3.750507 3.263938 3.695509 4.286090 3.705684 0.000000 2.153996 2.150811 4.681239 3.986027 3.455998 2.708629 2.655079 1.099674 4.030722 4.093349 2.602281 5.537497 5.260951 4.972622 6.048230 6.460566 5.116865 6.120512 6.362985 7.198871 7.305283 4.265132 3.693596 2.425003 3.684254 2.922305 1.798185 0.000000 3.868186 2.154814 5.642321 5.328123 2.647313 3.422231 2.740241 1.101225 3.116908 4.660726 3.991096 4.424323 5.402011 6.513349 6.983497 5.366860 6.818507 7.586315 8.116088 8.775097 9.011014 3.675745 2.454467 3.145571 3.711360 2.455584 1.810089 1.821401 0.000000 5.384823 2.952201 5.572814 5.828461 2.183890 3.795163 4.227821 2.727541 1.104961 4.376804 4.904358 2.169207 4.474222 7.213616 6.566577 2.763717 7.690412 8.264724 9.094650 9.583863 9.955047 3.103646 2.457821 4.969600 4.745795 4.225793 2.296938 3.800839 2.643366 0.000000 5.006057 2.818314 4.167565 4.717132 2.197026 2.942319 4.284802 3.178842 1.106995 3.018355 4.163430 2.188554 2.948990 6.124079 4.962314 2.806635 6.757594 7.083527 8.162829 8.431385 8.908468 2.645625 3.098609 4.950771 4.555391 4.702966 2.622186 4.101576 3.641573 1.774338 0.000000 6.946101 4.192504 5.579728 6.482829 2.784534 4.580462 5.162916 5.017445 2.193847 4.283507 6.026637 1.109519 3.337033 7.897179 6.207984 2.181543 8.801017 8.550785 10.172426 9.956756 10.694040 2.511864 3.261857 6.126668 4.990858 5.381997 4.827887 6.031625 5.112615 3.092134 2.545829 0.000000 7.190566 4.249938 6.671776 7.304023 2.743339 5.140582 5.074366 4.716023 2.186735 5.305247 6.529793 1.108173 4.723143 8.740808 7.535262 2.178788 9.508887 9.522190 10.906136 10.919211 11.550464 2.959660 2.624806 6.100638 5.123194 4.928256 4.640027 5.800414 4.428399 2.530532 3.101160 1.774243 0.000000 5.717795 4.478263 2.590644 3.976567 4.286738 3.519986 5.349642 5.640527 4.338032 2.163053 4.451709 4.684599 1.100560 5.065130 2.543025 5.423923 6.213011 5.346526 7.382274 6.667478 7.578888 3.661130 5.318513 5.794379 4.947644 6.233604 5.443895 6.143866 6.406659 5.335284 3.669438 3.991077 5.550980 0.000000 5.465572 3.673890 3.116756 4.271456 3.310354 3.145389 4.187020 5.102842 3.884365 2.167682 4.320655 4.171724 1.105589 5.469703 3.719605 5.327648 6.700652 5.694244 7.902373 7.073901 8.066864 2.391493 4.163920 4.809572 3.557405 4.981314 5.220140 5.665143 5.684203 4.944912 3.658787 3.424405 4.753408 1.771173 0.000000 5.465969 3.431228 3.315829 4.402637 2.803616 3.007864 4.519053 4.508671 2.637392 2.177618 4.320172 2.938149 1.099321 5.750109 3.841162 3.812078 6.746418 6.330525 8.066212 7.720598 8.493346 2.324274 3.818243 5.200205 4.283137 5.196111 4.280400 5.255868 5.091485 3.685824 2.134672 2.368710 3.818458 1.769368 1.785414 0.000000 5.324875 5.325269 2.141190 3.143259 5.688395 3.962175 6.323123 6.056349 5.560420 2.857495 4.154651 6.310520 3.085442 3.788069 1.103928 6.760851 4.643153 4.225955 5.677377 5.331088 5.969635 5.428081 6.784536 6.394924 6.214439 7.315309 5.647831 6.249495 7.051353 6.278919 4.592629 5.915492 7.292310 2.463366 3.976441 3.625604 0.000000 4.932887 5.778051 2.102999 2.564891 6.504784 4.286397 6.453731 6.506944 6.708195 3.414970 3.937642 7.642115 4.096318 2.531788 1.098999 8.281449 3.476726 2.624749 4.260413 3.589585 4.305134 6.234958 7.535544 6.248430 6.326388 7.528399 6.297658 6.413922 7.566833 7.379127 5.843596 7.263000 8.528749 3.638649 4.740580 4.903074 1.788593 0.000000 5.609042 5.592520 2.130102 3.310706 5.967159 4.229454 6.211655 6.651009 6.232444 2.970108 4.425828 6.877302 3.026562 3.762837 1.101668 7.608148 4.974488 3.613449 5.844960 4.737735 5.746023 5.429900 6.994378 6.261997 5.824787 7.265688 6.520196 6.790811 7.603106 7.102887 5.465325 6.278825 7.729323 2.338612 3.458209 3.952347 1.807901 1.779955 0.000000 7.839980 5.383821 7.322105 7.877371 4.241831 6.005907 6.625046 5.299146 2.838032 6.146400 7.207097 2.199985 5.698741 9.268469 7.959869 1.105164 9.779722 10.262981 11.182475 11.602839 12.022870 4.756331 4.427069 7.464366 6.933856 6.576234 4.710333 6.352313 5.134561 2.581926 3.181301 3.108993 2.541000 6.282150 6.168351 4.634436 7.402466 8.870813 8.368938 0.000000 7.600912 5.329556 6.325293 7.104126 4.264500 5.519933 6.688495 5.557503 2.833748 5.274562 6.738269 2.202088 4.603599 8.458405 6.697316 1.105680 9.071840 9.351513 10.446986 10.684189 11.182864 4.489602 4.833112 7.478587 6.834105 6.921223 4.879288 6.551363 5.727849 3.124156 2.622464 2.555950 3.108535 4.943856 5.207417 3.524047 6.028148 7.641012 7.034627 1.786638 0.000000 8.740027 6.091779 7.589795 8.414046 4.725183 6.577543 7.222187 6.413549 3.527068 6.390098 7.923841 2.193862 5.536093 9.819440 8.053523 1.103492 10.527945 10.631862 11.920874 12.008811 12.601954 4.844723 4.965373 8.161816 7.264406 7.251645 5.941735 7.490211 6.319848 3.780667 3.816904 2.514267 2.519610 5.974483 5.833946 4.450830 7.492703 9.064543 8.240964 1.782279 1.784135 0.000000 2.856839 5.379243 3.926257 2.661775 6.713773 4.317842 5.921519 5.199201 6.990086 4.743558 3.007612 8.425601 6.162506 2.176438 4.489684 9.066798 1.093323 3.451108 2.184641 3.928350 3.447382 7.034756 7.474728 5.243748 6.417776 6.767896 5.063246 4.521601 6.231297 7.116644 6.325803 8.554903 9.130165 6.366356 6.858805 6.650563 4.814802 4.008184 5.465628 9.204384 8.611835 10.102421 0.000000 4.486834 5.756411 2.846354 2.720150 6.739836 4.449864 5.769363 6.671335 7.494345 3.968932 3.815265 8.510238 4.871381 2.187011 3.020107 9.520080 3.455842 1.095925 3.926723 2.180555 3.444573 6.362424 7.560289 5.318896 5.470392 6.851571 6.893189 6.350376 7.637623 8.179800 6.935595 8.102583 9.159639 4.794965 5.010006 5.895536 4.101456 2.648062 3.060805 10.099279 9.136432 10.302628 4.353238 0.000000 4.906833 7.698622 5.808079 4.617214 9.087537 6.604766 7.977267 7.576202 9.466039 6.883139 5.217566 10.879656 8.251946 3.427452 6.026140 11.538747 2.170413 3.925827 1.094451 3.441852 2.179310 9.310320 9.819278 7.136471 8.371823 8.829646 7.534740 6.774507 8.562458 9.620998 8.792245 10.932689 11.582367 8.297956 8.851848 8.890758 6.492683 5.182085 6.831651 11.704272 11.039626 12.557066 2.511993 5.020961 0.000000 6.019923 7.975765 5.128770 4.648578 9.111313 6.694975 7.885205 8.661884 9.840495 6.368066 5.728562 10.939020 7.327275 3.432654 5.000999 11.885974 3.929802 2.171743 3.442138 1.094688 2.180522 8.817145 9.893872 7.216941 7.690163 8.916314 8.870279 8.123438 9.646003 10.429580 9.231428 10.574629 11.603869 7.144896 7.505674 8.328978 5.951279 4.186853 5.088800 12.409649 11.436410 12.705514 5.022990 2.506321 4.347616 0.000000 6.181609 8.758100 6.259079 5.348295 10.081637 7.534591 8.794544 9.027669 10.659835 7.511428 6.258707 11.946908 8.714820 3.910196 6.219838 12.753768 3.442242 3.440504 2.178906 2.178982 1.094571 10.044338 10.842000 7.961280 8.900118 9.746400 9.130042 8.293487 10.027643 11.030755 9.995456 11.783751 12.643486 8.606706 9.111857 9.571117 6.941673 5.246390 6.680390 13.100428 12.252830 13.687138 4.351852 4.347737 2.510876 2.511342 0.000000 C17H26N3O(1+) 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 0 262.20139999999986 AuxInfo=1/0/N:16,13,15,7,8,12,9,21,19,20,17,18,5,10,14,6,11,3,4,2,1/E:(4,5)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.4,21.1/rA:47O1N4NNCC3CCCC3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s2;s5;s3s6;s1s4s6;s9;s10;s4;s3;s12;s14;s14;s17;s18;s19s20;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6553665 0.1556164 0.1400132 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= 15931 NPrTT= 79920 LenC2= 13943 LenP2D= 43630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.12D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 252 253 253 253 253 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -900.942124689306 -900.194267058184 0.747857631122 -900.972551299167 -0.778284240983 -901.374961212142 -0.402409912975 -901.394946137390 -0.019984925247 -901.420473141199 -0.025527003810 -901.421776075490 -0.001302934291 -901.422059203137 -0.000283127647 -901.422125215146 -0.000066012009 -901.422141711730 -0.000016496585 -901.422146179019 -0.000004467288 -901.422136400781 0.000009778238 -901.422136747055 -0.000000346275 -901.422136774460 -0.000000027405 -901.422137072035 -0.000000297574 -901.422137143019 -0.000000070985 -901.422137145706 -0.000000002687 -901.422137145918 -0.000000000212 -901.422137145962 -0.000000000044 -901.422137145973 -0.000000000011 -901.422137146 20 8.968264178693e+02 -5.553193051313e+03 2.015831997619e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845583. IVT= 228160 IEndB= 228160 NGot= 939524096 MDV= 345774106 LenX= 345774106 LenY= 345705021 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631143. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 4.16D+02 1.06D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.79D+02 2.54D+00. 141 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 3.94D-01 5.73D-02. 141 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.13D-04 7.40D-04. 71 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 8.15D-09 7.17D-06. 4 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 4.49D-13 9.65D-08. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 3.51D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 642 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.520 0.414 187.665 -5.856 17.155 154.841 433.266 7.437 370.168 -14.190 62.017 285.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5132.600S 2017-10-24T02:33:55.000+02:00 -18.84415 -14.26810 -14.21551 -14.19740 -10.11839 -10.10624 -10.08885 -10.07807 -10.07167 -10.06355 -10.06305 -10.06061 -10.04217 -10.03243 -10.01609 -10.01448 -10.01052 -10.00769 -10.00482 -10.00398 -9.98415 -1.11286 -1.06310 -1.04010 -0.93724 -0.88307 -0.87007 -0.86023 -0.81338 -0.80298 -0.79351 -0.78578 -0.78035 -0.76015 -0.73943 -0.71319 -0.68047 -0.67481 -0.64894 -0.64638 -0.63430 -0.61488 -0.59506 -0.58555 -0.57565 -0.56981 -0.55847 -0.55684 -0.53678 -0.52447 -0.51905 -0.51577 -0.50899 -0.50714 -0.49937 -0.49566 -0.49253 -0.48993 -0.48811 -0.48768 -0.48163 -0.47858 -0.47540 -0.46356 -0.46110 -0.44109 -0.43080 -0.41918 -0.41866 -0.41491 -0.40753 -0.40731 -0.40052 -0.37196 -0.33210 -0.32915 -0.32195 -0.30026 -0.17737 -0.14550 -0.13835 -0.11333 -0.10446 -0.07361 -0.06219 -0.06047 -0.05714 -0.04693 -0.04399 -0.03165 -0.02802 -0.01797 -0.01498 -0.00664 -0.00139 0.00126 0.00400 0.00845 0.01266 0.01633 0.02877 0.03069 0.03676 0.03883 0.04055 0.04510 0.04699 0.04944 0.05272 0.05697 0.06110 0.06770 0.06875 0.07480 0.08109 0.08504 0.08927 0.09242 0.10314 0.10862 0.11332 0.12187 0.12367 0.12508 0.13460 0.13504 0.14454 0.15115 0.15736 0.16088 0.16256 0.17203 0.17629 0.17778 0.18101 0.18654 0.18976 0.19506 0.19929 0.20915 0.21809 0.22960 0.23079 0.23752 0.24100 0.24662 0.24994 0.25528 0.26336 0.26780 0.27228 0.28014 0.29082 0.29456 0.29842 0.30305 0.30774 0.31623 0.32096 0.32689 0.33797 0.34478 0.34526 0.35537 0.36446 0.37213 0.38061 0.38848 0.40194 0.40790 0.42104 0.42425 0.44030 0.44316 0.44951 0.48684 0.49108 0.51981 0.52466 0.52853 0.54881 0.55652 0.56175 0.57732 0.61118 0.62404 0.64835 0.68247 0.69081 0.69383 0.72569 0.74325 0.75571 0.76297 0.78370 0.79577 0.80765 0.81252 0.81786 0.82364 0.83761 0.86046 0.86695 0.86872 0.88313 0.89374 0.90970 0.91493 0.92779 0.93706 0.94602 0.95760 0.97167 0.98121 0.99005 0.99901 1.00455 1.01086 1.02133 1.03083 1.04278 1.05268 1.06775 1.07360 1.08503 1.09365 1.10890 1.11981 1.14606 1.16776 1.17708 1.21095 1.22720 1.23987 1.25819 1.29074 1.33766 1.39121 1.41836 1.52978 1.65307 22.19700 22.25287 22.37072 22.41634 22.43044 22.43940 22.44934 22.46023 22.46163 22.47529 22.50697 22.52976 22.53136 22.54902 22.57154 22.59895 22.66857 31.33737 31.39088 31.40737 41.48127 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 O N N N 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 -0.269312 -0.192134 -0.116160 -0.260326 -0.371550 0.055479 -0.579547 -0.590526 -0.405783 0.350793 0.128994 -0.355699 -0.810506 0.434722 -0.659442 -0.675497 -0.357190 -0.347782 -0.200582 -0.200353 -0.228706 0.266370 0.258557 0.318576 0.253747 0.252112 0.274319 0.325862 0.243797 0.246655 0.225051 0.198848 0.214286 0.276425 0.267486 0.276942 0.262610 0.286508 0.259435 0.222075 0.210916 0.243019 0.268262 0.249920 0.248994 0.247841 0.252495 1.00000 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 O N N N C C C C C C C C C C C C C C C C C -0.269312 -0.192134 -0.116160 -0.260326 0.153376 0.055479 0.244889 0.253452 0.065922 0.350793 0.128994 0.057434 0.010347 0.434722 0.149111 0.000514 -0.088928 -0.097862 0.048412 0.047488 0.023788 1.00000 -2.18797555e+00 9.35191135e-01 8.04503069e-01 2.83519979e+02 4.13591574e-01 1.87665169e+02 -5.85576997e+00 1.71554472e+01 1.54840699e+02 -5.4434 -2.2577 -0.0007 -0.0002 0.0008 8.0018 21.5140 34.1949 46.6553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3581 34.0872 46.6374 55.3319 74.1478 81.1418 97.0323 106.0548 123.9502 132.7438 168.8561 185.2818 196.3316 205.0004 247.6811 256.5727 261.6434 272.4999 274.1078 278.0011 298.0174 308.0518 334.1646 348.4752 362.9953 395.8087 405.2549 414.4431 435.2696 459.7014 497.6174 510.4158 561.7249 587.1036 596.2685 614.1686 632.4419 669.3153 695.5214 720.2956 744.8746 753.6083 783.2235 794.3241 833.8444 845.3437 892.9472 893.8333 902.4507 926.7374 929.0813 952.4863 979.3904 988.9801 1006.6026 1011.9966 1035.2060 1037.2019 1037.3517 1055.4726 1069.6787 1078.7591 1090.5991 1099.4258 1105.6386 1116.0500 1127.9058 1134.5771 1160.5160 1180.3991 1185.4783 1198.6640 1207.0713 1235.5933 1252.6048 1274.9848 1277.8993 1300.3393 1316.6028 1318.5026 1339.3058 1342.7776 1371.4905 1383.6412 1397.4853 1403.0833 1410.8372 1414.0013 1435.2485 1443.0054 1447.1966 1455.9611 1464.9855 1468.2751 1473.0491 1475.0510 1477.5842 1480.7172 1482.6020 1483.9402 1486.3671 1490.3596 1498.0414 1504.4212 1511.3767 1559.8142 1594.6342 1601.9196 1618.1908 2969.4425 2987.3511 2997.4233 3003.7500 3004.7742 3016.0642 3018.7068 3022.5116 3031.4451 3058.6908 3082.4037 3094.5610 3095.4100 3100.3587 3104.4420 3129.8597 3134.0855 3135.5144 3137.8559 3140.1850 3145.4201 3149.8398 3160.5382 3161.2955 3172.9622 3184.2045 3.7920 3.1649 3.4072 3.9123 2.5638 1.8728 1.9315 2.2459 1.7018 2.0975 1.8657 2.3020 3.7509 3.0272 1.2523 2.2807 2.4062 2.4871 2.3346 2.3852 2.8543 2.5496 1.2553 2.9918 2.8242 5.1193 2.8774 4.2668 3.6411 3.1046 3.5864 3.6957 3.3612 5.4083 6.2358 6.3723 5.0642 3.9780 2.1761 8.8950 1.1249 2.0361 2.7492 1.4467 2.5306 1.2686 2.5320 2.8504 2.3494 1.6742 1.6512 1.4372 1.3789 6.1386 1.3427 3.3369 2.6147 2.3750 1.4811 1.8799 2.5543 1.9033 1.5021 1.7590 1.9249 1.4519 1.8928 2.0748 1.9212 1.0568 1.1397 1.8374 1.8900 1.9222 2.1295 1.2403 2.7850 1.1521 1.3662 1.4632 3.8882 1.4325 1.3344 7.8430 2.1138 1.2035 1.1517 1.2468 1.1828 2.0393 1.0599 1.1903 1.0714 1.0874 1.0716 1.0992 1.2127 1.5051 1.1051 1.1185 1.0593 1.4344 1.0602 1.1285 1.0578 7.4301 6.4178 6.1862 8.4275 1.0607 1.0368 1.0618 1.0363 1.0448 1.0317 1.0952 1.0343 1.0614 1.1007 1.1009 1.0994 1.0915 1.1016 1.1040 1.0981 1.0982 1.1061 1.0892 1.1063 1.1061 1.0884 1.0932 1.1045 1.0966 1.1007 0.0010 0.0022 0.0044 0.0071 0.0083 0.0073 0.0107 0.0149 0.0154 0.0218 0.0313 0.0466 0.0852 0.0750 0.0453 0.0885 0.0971 0.1088 0.1034 0.1086 0.1494 0.1426 0.0826 0.2141 0.2193 0.4725 0.2784 0.4318 0.4064 0.3865 0.5232 0.5673 0.6249 1.0984 1.3063 1.4162 1.1935 1.0500 0.6202 2.7190 0.3677 0.6813 0.9936 0.5378 1.0367 0.5341 1.1895 1.3417 1.1273 0.8471 0.8397 0.7682 0.7793 3.5375 0.8016 2.0135 1.6509 1.5054 0.9391 1.2339 1.7220 1.3050 1.0526 1.2527 1.3864 1.0655 1.4188 1.5736 1.5245 0.8675 0.9437 1.5554 1.6225 1.7290 1.9686 1.1879 2.6796 1.1478 1.3953 1.4987 4.1092 1.5218 1.4788 8.8466 2.4323 1.3959 1.3506 1.4688 1.4356 2.5019 1.3078 1.4866 1.3547 1.3811 1.3700 1.4090 1.5599 1.9443 1.4311 1.4511 1.3789 1.8771 1.4018 1.5049 1.4236 10.6510 9.6153 9.3531 13.0019 5.5105 5.4517 5.6208 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