Gaussian 09 GINC-KIMIK2019 CBGUSER 000243475 EM64L-G09RevD.01 20-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 372.2739999999998 0 1 AuxInfo=1/0/N:26,24,27,25,16,22,18,23,15,19,14,12,17,20,13,21,10,11,7,8,9,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,19.2,20.2,21.2/rA:45SOOOONN2N2N2NN2CCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s2s6s12;s4s12;s2s14;s5s15;s6s8;s6s7;s7s17;s1s9s19;s8s9s10;s1;s22;s23;s11s23;s24;s11s26;s12;s13;s14;s15;s16;s16;s3;s4;s18;s5;s22;s22;s10;s10;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4119.inp" -scrdir="/scratch/" chk=000243475.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 000243475 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 32 16 16 16 16 14 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 22 22 22 23 23 24 24 25 26 26 27 20 22 13 15 12 34 14 35 16 37 13 17 18 18 19 17 21 20 21 21 40 41 25 27 13 14 28 29 15 30 16 31 32 33 19 36 20 23 38 39 24 25 26 42 43 27 44 45 1.7516 1.8223 1.4352 1.4521 1.4257 0.9826 1.4282 1.0034 1.446 0.979 1.473 1.4043 1.4446 1.3291 1.4105 1.3611 1.3868 1.3473 1.4026 1.3804 1.0088 1.0097 1.3557 1.3587 1.5545 1.5522 1.1113 1.1221 1.5512 1.1098 1.5344 1.1131 1.1054 1.1041 1.4501 1.0914 1.409 1.4866 1.1102 1.1107 1.404 1.413 1.3964 1.0907 1.0969 1.4046 1.0874 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 13 12 14 16 13 13 17 18 17 20 21 21 40 25 3 3 3 13 13 14 2 2 2 6 6 12 4 4 4 12 12 15 2 2 2 14 14 16 5 5 5 15 15 32 6 6 8 6 6 7 7 7 17 1 1 9 8 8 9 1 1 1 23 23 38 22 22 24 23 23 26 11 11 23 24 24 27 11 11 26 1 2 3 4 5 6 6 6 7 8 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 22 15 34 35 37 17 18 18 19 21 21 40 41 41 27 13 14 28 14 28 28 6 12 29 12 29 29 12 15 30 15 30 30 14 16 31 16 31 31 15 32 33 32 33 33 8 19 19 7 36 36 17 20 20 9 19 19 9 10 10 23 38 39 38 39 39 24 25 25 26 42 42 23 43 43 27 44 44 26 45 45 105.48 111.6859 110.3518 110.0205 110.0257 125.8028 127.9557 105.7909 106.4683 112.8572 118.581 119.3793 119.2091 117.9697 118.1867 104.9947 109.9417 110.8304 104.8232 114.1872 111.6944 108.6654 107.0423 104.5967 110.5825 110.7332 114.8245 104.1821 113.2603 109.0457 105.6299 112.5093 111.9717 107.3331 106.5968 103.8331 115.1149 111.7073 111.3941 104.5985 109.1589 109.7836 112.1932 111.3155 109.6553 128.9131 105.9152 125.1587 112.3554 120.5148 127.1163 109.4572 134.0021 116.5406 112.8202 126.5487 120.6303 126.2095 117.4233 116.3385 103.4368 111.0644 111.0627 113.2534 113.081 105.1153 121.2294 120.6828 118.0879 119.445 120.2864 120.2683 122.8487 115.9906 121.1606 118.8289 120.6853 120.4856 122.6017 115.9844 121.4139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 20 20 20 15 15 15 13 13 13 34 34 34 35 35 35 37 37 37 17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 18 18 21 21 17 17 21 21 20 20 40 40 41 41 27 27 25 25 3 3 3 14 14 14 28 28 28 3 3 3 13 13 13 28 28 28 4 4 4 12 12 12 30 30 30 2 2 2 14 14 14 31 31 31 6 6 8 8 7 7 17 17 1 1 38 38 39 39 22 22 25 25 22 22 24 24 23 23 42 42 24 24 44 44 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 20 20 22 22 22 13 13 13 15 15 15 12 12 12 14 14 14 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 17 17 21 21 20 20 21 21 21 21 21 21 25 25 27 27 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 9 19 23 38 39 6 12 29 14 16 31 13 14 28 12 15 30 15 32 33 2 12 29 2 12 29 8 19 8 19 7 36 7 36 6 36 17 20 6 19 9 10 1 19 8 10 8 9 8 9 23 43 26 45 2 6 29 2 6 29 2 6 29 4 15 30 4 15 30 4 15 30 2 16 31 2 16 31 2 16 31 5 32 33 5 32 33 5 32 33 7 20 7 20 1 9 1 9 24 25 24 25 24 25 26 42 26 42 11 43 11 43 27 44 27 44 11 45 11 45 179.585 -0.7522 -179.4031 58.7943 -57.8066 101.2009 -18.2493 -140.498 10.2109 -113.636 128.6278 -154.7283 93.0042 -30.967 -170.3502 -56.0761 69.32 172.3405 -67.4137 52.8107 94.6494 -148.1378 -19.6996 -76.5313 40.6815 169.1196 7.4276 -173.8441 -179.7896 -1.0612 173.7452 -7.4999 1.1699 179.9248 -0.734 -179.3888 0.0267 -179.8505 178.2088 -0.2954 1.5567 -176.4131 -179.6217 0.6931 -1.8204 176.1689 -11.794 170.0337 -170.4476 11.3801 -0.2923 179.6027 0.0373 -179.9227 -97.3473 144.4445 18.2614 18.5097 -99.6985 134.1184 141.0604 22.8523 -103.3309 -140.293 100.1253 -22.3198 107.3284 -12.2533 -134.6984 -16.8256 -136.4073 101.1476 -111.3271 7.1471 135.4797 2.0747 120.5489 -111.1184 124.8634 -116.6624 11.6703 171.9164 53.718 -69.5893 53.0316 -65.1668 171.5258 -75.457 166.3446 43.0372 0.683 -179.4157 179.4728 -0.6259 0.6364 -179.7248 -179.2342 0.4046 86.8927 -93.0795 -152.7848 27.243 -33.3369 146.6908 179.7698 -0.4151 -0.2573 179.5579 -179.6226 0.4877 0.4043 -179.4854 0.0237 179.9051 -179.7914 0.09 0.094 -179.9481 -179.7877 0.1702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 270 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 45 45 45 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= 20503 NPrTT= 104816 LenC2= 16082 LenP2D= 48826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.21D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00250 0.00331 0.00443 0.00548 0.00733 0.00890 0.00960 0.01070 0.01096 0.01502 0.01554 0.01679 0.01730 0.01802 0.01932 0.01951 0.01978 0.02034 0.02044 0.02066 0.02082 0.02088 0.02111 0.02128 0.02199 0.02223 0.02324 0.03346 0.03708 0.03939 0.04325 0.04548 0.04969 0.05096 0.05719 0.05914 0.06357 0.06432 0.06472 0.06607 0.06764 0.06988 0.07544 0.08207 0.09201 0.10737 0.10982 0.11149 0.13183 0.13719 0.14025 0.14530 0.15703 0.15998 0.16000 0.16000 0.16002 0.16013 0.16022 0.16597 0.17051 0.17677 0.18281 0.20017 0.20608 0.21176 0.21999 0.22086 0.23119 0.23482 0.24044 0.24547 0.24649 0.24691 0.24996 0.25001 0.25053 0.25155 0.25236 0.26293 0.27756 0.28220 0.28876 0.31152 0.31687 0.32308 0.32401 0.32511 0.32600 0.32630 0.33127 0.33226 0.33580 0.34022 0.34038 0.34146 0.34685 0.34752 0.35138 0.36047 0.37263 0.37754 0.38464 0.39537 0.39584 0.40762 0.41104 0.41429 0.41585 0.43326 0.43947 0.44425 0.44573 0.45244 0.45552 0.46079 0.46393 0.47032 0.49149 0.49900 0.50803 0.51147 0.51532 0.51651 0.52492 0.53047 0.54388 0.57190 RFO step: Lambda=-4.16629500D-08. 1 2 3 0.00152027 0.00000172 0.00000000 0.00000096 0.00000012 0.00000012 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 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 3.43820 3.63421 2.79201 2.80698 2.77263 1.87129 2.76813 1.89448 2.80797 1.86692 2.76689 2.64699 2.67336 2.53022 2.67816 2.55443 2.59986 2.56561 2.60618 2.59960 1.91970 1.91974 2.57944 2.58168 2.92396 2.92857 2.09002 2.08349 2.94246 2.09316 2.90672 2.08829 2.09023 2.08780 2.70914 2.05865 2.68553 2.84698 2.07647 2.07707 2.68188 2.68303 2.66672 2.07109 2.07349 2.67356 2.06852 2.07125 1.82165 1.92525 1.90763 1.84372 1.92753 2.16468 2.25694 1.85791 1.83147 1.95498 2.08293 2.08327 2.07510 2.12466 2.04556 1.83191 1.94277 1.95420 1.84044 1.96417 1.92565 1.94126 1.85448 1.87560 1.99512 1.86063 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0.00001 0.00001 -0.00001 0.00000 -0.00010 -0.00008 -0.00005 -0.00010 -0.00008 -0.00005 -0.00008 -0.00007 -0.00004 -0.00017 -0.00016 -0.00014 -0.00017 -0.00016 -0.00014 -0.00017 -0.00016 -0.00014 0.00038 0.00035 0.00034 0.00036 0.00033 0.00032 0.00036 0.00033 0.00032 -0.00027 -0.00026 -0.00024 -0.00024 -0.00023 -0.00021 -0.00021 -0.00020 -0.00018 0.00008 0.00004 0.00008 0.00003 -0.00008 -0.00007 -0.00002 -0.00001 -0.00021 -0.00021 -0.00020 -0.00020 -0.00021 -0.00021 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00009 0.00000 -0.00003 0.00003 0.00000 0.00004 -0.00001 -0.00005 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00004 0.00001 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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-0.00031 -0.00025 -0.00026 0.00009 -0.00004 0.00032 0.00002 0.00008 -0.00004 -0.00040 -0.00027 0.00005 0.00000 0.00032 -0.00002 -0.00001 0.00006 0.00001 -0.00023 -0.00007 -0.00006 -0.00027 -0.00011 -0.00009 -0.00030 -0.00014 -0.00012 -0.00003 -0.00004 -0.00002 -0.00009 -0.00009 -0.00007 -0.00003 -0.00003 -0.00001 0.00041 0.00033 0.00034 0.00044 0.00036 0.00037 0.00043 0.00035 0.00036 -0.00037 -0.00030 -0.00030 -0.00031 -0.00024 -0.00023 -0.00026 -0.00019 -0.00018 0.00028 0.00023 0.00000 -0.00005 -0.00004 -0.00010 0.00002 -0.00004 0.00152 0.00155 0.00143 0.00145 0.00139 0.00141 0.00005 0.00007 0.00002 0.00004 -0.00004 -0.00006 -0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00006 -0.00001 -0.00007 -0.00002 0.00003 -0.00009 0.00002 -0.00003 0.00006 0.00001 0.00004 -0.00002 -0.00005 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00002 -0.00001 0.00004 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00001 0.00004 -0.00006 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00004 0.00003 0.00017 -0.00020 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00002 0.00008 -0.00005 0.00002 -0.00002 -0.00006 0.00002 -0.00019 0.00007 0.00020 0.00001 0.00001 -0.00009 0.00004 0.00001 0.00001 -0.00006 0.00002 -0.00001 -0.00004 -0.00008 0.00016 0.00001 -0.00011 0.00006 -0.00003 -0.00003 0.00008 -0.00005 0.00005 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00002 -0.00006 0.00008 -0.00002 0.00002 0.00001 -0.00002 0.00005 -0.00006 0.00009 -0.00009 -0.00002 0.00003 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00115 0.00110 -0.00076 -0.00065 -0.00071 0.00085 0.00090 0.00087 -0.00107 -0.00102 -0.00114 0.00135 0.00136 0.00135 -0.00033 -0.00038 -0.00039 -0.00064 -0.00074 -0.00073 0.00053 0.00049 0.00039 0.00065 0.00061 0.00050 0.00024 -0.00005 0.00013 -0.00016 -0.00020 -0.00027 -0.00011 -0.00018 0.00033 0.00040 -0.00043 -0.00031 -0.00028 0.00007 -0.00007 0.00035 0.00001 0.00005 0.00001 -0.00040 -0.00025 0.00013 -0.00008 0.00030 -0.00001 0.00001 0.00005 0.00001 -0.00033 -0.00016 -0.00011 -0.00036 -0.00019 -0.00013 -0.00038 -0.00020 -0.00015 -0.00020 -0.00020 -0.00016 -0.00026 -0.00026 -0.00022 -0.00019 -0.00018 -0.00015 0.00079 0.00068 0.00068 0.00080 0.00069 0.00069 0.00079 0.00067 0.00068 -0.00064 -0.00057 -0.00053 -0.00055 -0.00047 -0.00044 -0.00046 -0.00039 -0.00036 0.00036 0.00027 0.00007 -0.00002 -0.00012 -0.00017 0.00000 -0.00005 0.00131 0.00133 0.00123 0.00125 0.00118 0.00120 0.00005 0.00007 0.00003 0.00005 -0.00005 -0.00006 -0.00003 -0.00005 0.00001 0.00002 -0.00001 0.00000 -0.00005 -0.00001 -0.00007 -0.00003 3.43823 3.63412 2.79203 2.80695 2.77269 1.87130 2.76817 1.89446 2.80793 1.86692 2.76686 2.64696 2.67335 2.53022 2.67820 2.55445 2.59985 2.56565 2.60617 2.59963 1.91970 1.91974 2.57946 2.58169 2.92400 2.92852 2.09002 2.08351 2.94246 2.09314 2.90671 2.08831 2.09025 2.08781 2.70914 2.05866 2.68553 2.84701 2.07649 2.07704 2.68187 2.68302 2.66673 2.07110 2.07349 2.67356 2.06852 2.07125 1.82162 1.92522 1.90760 1.84369 1.92757 2.16485 2.25674 1.85794 1.83146 1.95497 2.08293 2.08327 2.07507 2.12470 2.04554 1.83199 1.94272 1.95422 1.84042 1.96411 1.92567 1.94107 1.85454 1.87580 1.99513 1.86064 1.93426 1.88642 1.97842 1.91921 1.81140 1.93686 1.92882 1.87090 1.86876 1.87877 1.98451 1.91782 1.93823 1.85962 1.92843 1.93204 1.90466 1.92606 1.91238 2.21920 1.84243 2.22152 1.97163 2.10861 2.20288 1.92127 2.35276 2.00916 1.97585 2.21706 2.09026 2.20751 2.04777 2.02790 1.88024 1.88016 1.86918 1.96582 1.97248 1.89138 2.12704 2.10827 2.04787 2.08371 2.09292 2.10655 2.16766 2.02023 2.09529 2.07233 2.11401 2.09684 2.14925 2.02214 2.11180 3.10805 -0.04008 -3.06319 1.09491 -0.93643 1.98270 -0.19855 -2.27005 -0.09588 -2.23148 1.96650 -3.06812 1.23251 -0.93211 -2.98315 -0.98546 1.18329 2.89701 -1.31929 0.80242 1.71251 -2.47061 -0.32720 -1.32447 0.77560 2.91900 0.08290 -3.06663 3.14013 -0.00939 3.06049 -0.09273 0.00924 3.13921 -0.00473 -3.13395 -0.00153 -3.14139 3.13747 0.00548 -0.00501 3.13744 3.13806 0.00248 0.00130 -3.14114 -0.01307 3.12929 -3.13642 0.00594 -0.00262 3.14098 0.00217 -3.13868 -1.63946 2.49609 0.39316 0.41400 -1.73363 2.44662 2.51414 0.36651 -1.73642 -2.66090 1.51687 -0.55513 1.64501 -0.46041 -2.53241 -0.48020 -2.58562 1.62556 -1.69533 0.36645 2.55104 0.34681 2.40859 -1.69000 2.42434 -1.79707 0.38752 2.86069 0.77828 -1.32405 0.79768 -1.28473 2.89613 -1.37597 2.82481 0.72247 0.00701 -3.13594 3.14066 -0.00229 0.00311 3.13777 -3.13670 -0.00203 1.34464 -1.80166 -2.86755 0.26934 -0.71673 2.42016 3.13438 -0.01114 -0.00266 3.13501 -3.13419 0.00533 0.00291 -3.14077 0.00232 -3.14015 -3.13532 0.00540 -0.00210 3.13871 3.14036 -0.00201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.008584 0.001520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.249383e-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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 22 22 22 23 23 24 24 25 26 26 27 20 22 13 15 12 34 14 35 16 37 13 17 18 18 19 17 21 20 21 21 40 41 25 27 13 14 28 29 15 30 16 31 32 33 19 36 20 23 38 39 24 25 26 42 43 27 44 45 1.8194 1.9231 1.4775 1.4854 1.4672 0.9902 1.4648 1.0025 1.4859 0.9879 1.4642 1.4007 1.4147 1.3389 1.4172 1.3517 1.3758 1.3577 1.3791 1.3757 1.0159 1.0159 1.365 1.3662 1.5473 1.5497 1.106 1.1025 1.5571 1.1077 1.5382 1.1051 1.1061 1.1048 1.4336 1.0894 1.4211 1.5066 1.0988 1.0991 1.4192 1.4198 1.4112 1.096 1.0972 1.4148 1.0946 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 13 12 14 16 13 13 17 18 17 20 21 21 40 25 3 3 3 13 13 14 2 2 2 6 6 12 4 4 4 12 12 15 2 2 2 14 14 16 5 5 5 15 15 32 6 6 8 6 6 7 7 7 17 1 1 9 8 8 9 1 1 1 23 23 38 22 22 24 23 23 26 11 11 23 24 24 27 11 11 26 1 2 3 4 5 6 6 6 7 8 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 22 15 34 35 37 17 18 18 19 21 21 40 41 41 27 13 14 28 14 28 28 6 12 29 12 29 29 12 15 30 15 30 30 14 16 31 16 31 31 15 32 33 32 33 33 8 19 19 7 36 36 17 20 20 9 19 19 9 10 10 23 38 39 38 39 39 24 25 25 26 42 42 23 43 43 27 44 44 26 45 45 104.3727 110.3087 109.2991 105.6377 110.4395 124.0271 129.3131 106.4506 104.9354 112.012 119.3432 119.3628 118.8946 121.7342 117.2021 104.9608 111.3127 111.9672 105.4496 112.5387 110.3315 111.226 106.2536 107.4639 114.3117 106.6064 110.8299 108.0815 113.355 109.9625 103.7891 110.9728 110.5141 107.1968 107.0766 107.6363 113.7036 109.8891 111.0485 106.5499 110.4923 110.6929 109.1322 110.3523 109.5728 127.1499 105.564 127.2846 112.9662 120.8164 126.2136 110.0808 134.8043 115.1148 113.2113 127.0232 119.7645 126.4801 117.3283 116.1916 107.7264 107.7287 107.091 112.6381 113.0159 108.3663 121.873 120.7927 117.3338 119.3881 119.9154 120.6961 124.1974 115.7513 120.0512 118.7358 121.1239 120.1402 123.1424 115.8601 120.9974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 20 20 20 15 15 15 13 13 13 34 34 34 35 35 35 37 37 37 17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 18 18 21 21 17 17 21 21 20 20 40 40 41 41 27 27 25 25 3 3 3 14 14 14 28 28 28 3 3 3 13 13 13 28 28 28 4 4 4 12 12 12 30 30 30 2 2 2 14 14 14 31 31 31 6 6 8 8 7 7 17 17 1 1 38 38 39 39 22 22 25 25 22 22 24 24 23 23 42 42 24 24 44 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 20 20 22 22 22 13 13 13 15 15 15 12 12 12 14 14 14 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 17 17 21 21 20 20 21 21 21 21 21 21 25 25 27 27 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 9 19 23 38 39 6 12 29 14 16 31 13 14 28 12 15 30 15 32 33 2 12 29 2 12 29 8 19 8 19 7 36 7 36 6 36 17 20 6 19 9 10 1 19 8 10 8 9 8 9 23 43 26 45 2 6 29 2 6 29 2 6 29 4 15 30 4 15 30 4 15 30 2 16 31 2 16 31 2 16 31 5 32 33 5 32 33 5 32 33 7 20 7 20 1 9 1 9 24 25 24 25 24 25 26 42 26 42 11 43 11 43 27 44 27 44 11 45 11 178.0122 -2.3599 -175.4645 62.7708 -53.6128 113.552 -11.4275 -130.1141 -5.4319 -127.7962 112.7373 -175.8677 70.5397 -53.483 -170.9031 -56.4411 67.8196 166.0233 -75.5476 46.0174 98.089 -141.5836 -18.7697 -75.9236 44.4038 167.2177 4.7359 -175.7019 179.9089 -0.529 175.3644 -5.2976 0.5359 179.874 -0.2897 -179.5852 -0.063 -179.9711 179.7795 0.3097 -0.2827 179.7424 179.7969 0.1392 0.074 -179.9508 -0.7344 179.2881 -179.6991 0.3233 -0.1495 179.9643 0.1214 -179.8338 -93.9151 143.0244 22.5325 23.7413 -99.3193 140.1889 144.0716 21.011 -99.4808 -152.4466 86.9212 -31.7978 94.2672 -26.365 -145.084 -27.5025 -148.1347 93.1463 -97.1806 20.9572 146.1247 19.8249 137.9627 -96.8698 138.859 -103.0032 22.1643 163.9425 44.6248 -75.8318 45.7355 -73.5822 165.9612 -78.8106 161.8717 41.4151 0.3807 -179.6913 179.9421 -0.13 0.1848 179.7908 -179.7198 -0.1138 76.9667 -103.3041 -164.3688 15.3604 -41.1334 138.5958 179.5842 -0.6422 -0.1539 179.6196 -179.5728 0.3089 0.1684 -179.95 0.1321 -179.9191 -179.6397 0.3092 -0.1173 179.8357 179.9333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 372.2739999999998 AuxInfo=1/0/N:26,24,27,25,16,22,18,23,15,19,14,12,17,20,13,21,10,11,7,8,9,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,19.2,20.2,21.2/rA:45SOOOONN2N2N2NN2CCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s2s6s12;s4s12;s2s14;s5s15;s6s8;s6s7;s7s17;s1s9s19;s8s9s10;s1;s22;s23;s11s23;s24;s11s26;s12;s13;s14;s15;s16;s16;s3;s4;s18;s5;s22;s22;s10;s10;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.069863 0.000000 8.566801 3.123658 0.000000 7.795201 3.384896 3.503329 0.000000 8.504817 3.619856 5.236469 2.627444 0.000000 5.104303 2.362821 3.584383 3.551453 4.749685 0.000000 3.454397 4.289968 5.616750 4.342529 5.351059 2.305222 0.000000 4.610638 3.812550 5.046567 6.013805 6.912890 2.495179 3.643773 0.000000 2.591110 5.862843 7.284881 7.534233 8.314997 4.125450 3.766190 2.487668 0.000000 4.940667 6.003437 7.136364 8.375638 9.161950 4.840028 5.498034 2.364701 2.364452 0.000000 4.571540 10.475768 12.199225 10.303195 10.502053 8.787826 6.584596 8.980982 7.094587 9.403030 0.000000 7.478312 2.405009 1.425721 2.352740 4.228866 2.489215 4.331884 4.489774 6.499515 6.776133 10.888819 0.000000 6.535072 1.435238 2.365570 3.271737 4.441746 1.473022 3.722343 3.127337 5.267324 5.429751 10.217256 1.554484 0.000000 8.143422 2.420120 2.439584 1.428204 2.847125 3.308868 4.800107 5.528438 7.421864 7.866977 11.097952 1.552203 2.461780 0.000000 7.897699 1.452144 3.281068 2.489097 2.358714 3.235652 4.785408 5.150496 7.043347 7.404271 10.857666 2.472411 2.389333 1.551159 0.000000 7.488459 2.394983 4.689459 2.772608 1.445956 3.635610 4.475576 5.589582 7.046946 7.785847 9.923738 3.625379 3.372464 2.604000 1.534387 0.000000 4.113891 3.313786 4.672606 4.928328 5.921170 1.404344 2.335641 1.361060 2.746953 3.556711 8.209942 3.781807 2.561690 4.690267 4.431882 4.688211 0.000000 4.719250 3.222134 4.401900 3.119607 4.360898 1.444606 1.329124 3.610183 4.530849 5.808753 7.834921 3.059035 2.621882 3.477578 3.585718 3.504307 2.272269 0.000000 2.827164 4.351178 5.779659 5.291971 6.222020 2.278576 1.410549 2.495686 2.394836 4.114401 6.785928 4.693103 3.712160 5.423486 5.226472 5.112045 1.450127 2.195262 0.000000 1.751565 5.545434 7.012616 6.697707 7.509545 3.590666 2.595473 2.867333 1.347333 3.595036 6.180233 6.022707 4.948563 6.810289 6.527835 6.357211 2.431934 3.589897 1.409047 0.000000 3.921452 5.103660 6.397668 7.203641 8.023692 3.654742 4.120009 1.386779 1.402591 1.380361 8.416304 5.816163 4.486374 6.839531 6.423831 6.686734 2.289536 4.488476 2.736345 2.364464 0.000000 1.822260 7.082527 8.508725 7.047964 7.753292 5.133728 2.947169 5.503407 4.075329 6.415285 3.780710 7.257102 6.596432 7.692633 7.596728 6.989061 4.589547 4.259944 3.139752 2.844716 5.208068 0.000000 2.605700 8.536546 9.966477 8.356720 8.967447 6.619428 4.408212 6.883220 5.167431 7.528777 2.431512 8.704867 8.080581 9.092710 9.001583 8.292148 6.047083 5.701531 4.598351 4.094594 6.430325 1.486621 0.000000 3.363184 9.522454 10.621434 9.137624 10.021830 7.442364 5.273819 7.644244 5.850428 8.148349 2.811120 9.416634 8.905563 9.922527 9.996254 9.393844 6.858833 6.537412 5.440135 4.876989 7.128650 2.519044 1.404006 0.000000 3.431018 9.125851 10.874416 9.052091 9.285522 7.442194 5.258074 7.687941 5.927829 8.260159 1.355653 9.567727 8.867462 9.793543 9.535687 8.644447 6.879222 6.511132 5.460561 4.931816 7.202054 2.519967 1.412959 2.415726 0.000000 4.532772 10.854226 12.005790 10.407439 11.187405 8.816707 6.621645 8.970434 7.050108 9.327600 2.423968 10.786949 10.280947 11.242849 11.295591 10.612576 8.219948 7.883873 6.793823 6.156987 8.377193 3.791164 2.418422 1.396407 2.755894 0.000000 5.003162 11.248191 12.700753 10.904925 11.369405 9.381184 7.150437 9.536880 7.569490 9.870958 1.358744 11.425555 10.839084 11.744943 11.649858 10.813831 8.783597 8.420365 7.340709 6.684515 8.923538 4.249956 2.763899 2.411300 2.328967 1.404591 0.000000 7.148950 3.313893 2.096338 2.365591 4.700086 2.596529 3.991947 4.685212 6.421142 6.936003 10.451148 1.111339 2.251028 2.218049 3.346786 4.228962 3.828912 2.813297 4.498922 5.821761 5.900533 6.800337 8.203011 8.789210 9.165442 10.152038 10.879652 0.000000 6.831240 2.032387 2.450175 4.318833 5.435202 2.144536 4.435840 2.766129 5.168903 4.852260 10.811980 2.267156 1.122052 3.359413 3.216234 4.311434 2.719123 3.515255 4.094007 5.135328 4.145275 7.161136 8.644074 9.424689 9.464966 10.807531 11.404336 2.948864 0.000000 9.241363 3.219772 2.524494 2.075032 3.244041 4.350306 5.889498 6.458610 8.460057 8.758473 12.157474 2.227068 3.334080 1.109763 2.219414 3.335350 5.715739 4.565003 6.509290 7.891419 7.803672 8.772727 10.160337 10.961574 10.864069 12.276180 12.792696 2.868566 4.044229 0.000000 8.877212 2.029948 3.576409 3.333361 2.759754 4.190220 5.862128 5.835090 7.861330 7.979116 11.860150 3.176061 3.130950 2.218635 1.113112 2.199868 5.301065 4.679305 6.207497 7.459005 7.125483 8.651064 10.053482 11.075356 10.540544 12.370046 12.691620 4.168713 3.698445 2.387315 0.000000 6.475411 2.626738 4.906142 2.744270 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5.317743 0.000000 2.780735 8.749192 10.110668 8.467455 9.942519 6.705200 4.493851 7.033857 5.385333 7.722529 2.461198 8.858387 8.163102 9.303198 9.490147 9.250286 6.158504 5.794157 4.726307 4.270448 6.612537 1.506555 0.000000 3.447665 9.719518 10.747028 9.299642 11.007020 7.517555 5.380964 7.727499 5.975230 8.253336 2.841693 9.563178 8.969676 10.135387 10.469190 10.355550 6.928292 6.652884 5.537394 4.983436 7.225441 2.557691 1.419188 0.000000 3.717233 9.384470 11.046003 9.111907 10.280535 7.559747 5.336552 7.952282 6.300183 8.615991 1.364982 9.734756 8.989768 10.009199 10.066228 9.622639 7.065945 6.591824 5.648735 5.217929 7.529652 2.544718 1.419799 2.424945 0.000000 4.671689 11.071156 12.136908 10.556743 12.197016 8.905742 6.732710 9.101223 7.247197 9.508824 2.445710 10.935319 10.359107 11.456076 11.788352 11.595518 8.320961 7.999491 6.920453 6.315910 8.538936 3.840139 2.443573 1.411169 2.763798 0.000000 5.226182 11.489566 12.846507 10.999046 12.383588 9.484526 7.245744 9.751604 7.884870 10.179973 1.366168 11.576123 10.938412 11.951942 12.166267 11.801773 8.934997 8.515371 7.505257 6.923050 9.196518 4.293352 2.787792 2.431616 2.331202 1.414789 0.000000 7.263641 3.330019 2.142423 2.481607 4.843120 2.627685 4.096123 4.574788 6.358929 6.809927 10.583750 1.105992 2.220188 2.194527 3.367471 4.440388 3.811260 2.926637 4.524590 5.831053 5.798437 6.957833 8.344924 8.933576 9.302266 10.290094 11.006023 0.000000 6.748838 2.091942 2.397182 4.252655 5.527980 2.069328 4.339998 2.582164 4.965160 4.654802 10.870952 2.196123 1.102536 3.345247 3.214832 4.436851 2.590527 3.424683 3.955453 4.975306 3.948747 7.125771 8.626687 9.364314 9.517875 10.769374 11.413263 2.835007 0.000000 9.389807 3.315474 2.585095 2.116719 3.037327 4.390594 5.974041 6.408007 8.446756 8.669657 12.327361 2.203945 3.374246 1.107653 2.204588 3.207707 5.741479 4.638292 6.554952 7.936933 7.754721 8.945401 10.325886 11.117634 11.041591 12.428961 12.945816 2.773823 4.085682 0.000000 9.249782 2.102906 3.218448 3.395248 2.843247 4.303832 6.154741 5.814551 7.974598 7.882303 12.467584 3.003384 3.098376 2.194642 1.105073 2.192747 5.421807 4.912345 6.425520 7.679841 7.135443 9.109699 10.555522 11.529279 11.133408 12.859229 13.245588 4.033117 3.608811 2.355263 0.000000 7.391348 2.541072 4.994369 2.749574 2.140603 3.560929 4.290470 5.515850 6.914746 7.663649 9.806846 3.836528 3.443229 2.943889 2.169027 1.106104 4.606894 3.348414 4.961301 6.216566 6.578743 6.873190 8.187566 9.323806 8.525322 10.542647 10.715131 4.366992 4.411347 3.792069 3.079471 0.000000 8.817998 2.816396 5.310681 3.901387 2.142140 4.754945 5.914299 6.318667 7.986779 8.305421 11.399833 4.561420 4.173202 3.530623 2.183726 1.104818 5.719115 4.932688 6.344602 7.516157 7.431687 8.506814 9.837821 11.008418 10.120630 12.231790 12.364575 5.382392 4.904813 4.042335 2.431773 1.806340 0.000000 9.331446 3.972236 0.990245 3.843689 5.419251 4.408708 6.327564 5.760528 7.958881 7.761778 12.920494 2.023280 3.272351 2.760039 3.719245 5.155030 5.459766 5.113135 6.514742 7.728677 7.072994 9.240578 10.660386 11.234992 11.620127 12.606867 13.350710 2.379257 3.363214 2.502425 3.712098 5.561112 5.878888 0.000000 8.484222 3.692741 4.431912 1.002517 1.884825 4.255683 4.968230 6.647026 8.177674 8.983482 10.635864 3.289672 3.940934 1.985562 2.642572 2.441805 5.613164 3.801185 5.946941 7.353952 7.836261 7.655813 8.904057 9.814623 9.415549 11.022229 11.355917 3.464476 4.993338 2.392220 3.421348 2.509469 3.505627 4.555810 0.000000 5.711980 3.404195 4.452009 2.212521 4.179502 2.183374 2.168646 4.561267 5.604248 6.815591 8.319920 2.993176 2.908661 3.023347 3.548721 3.666546 3.287542 1.089392 3.250680 4.642794 5.523625 4.974449 6.319336 7.174664 7.034938 8.466574 8.934080 2.704695 3.905545 4.019962 4.627847 2.951916 4.624933 4.897191 2.850689 0.000000 9.765997 4.455338 6.149416 3.511233 0.987931 5.853734 6.544838 7.927232 9.429879 10.105730 11.579338 5.239917 5.428084 3.792450 3.290700 2.051645 7.041302 5.542063 7.395889 8.688603 9.060047 9.001620 10.189997 11.314632 10.396508 12.444899 12.523266 5.769641 6.380206 4.003612 3.649099 2.524264 2.351720 6.405135 2.620379 4.805116 0.000000 2.488545 6.720083 8.416140 6.644111 7.896865 4.899685 2.710446 5.541064 4.424899 6.662989 4.040220 7.108250 6.316500 7.414593 7.441224 7.127531 4.513623 3.958542 3.136518 3.139172 5.408559 1.098822 2.179794 3.465778 2.680811 4.613534 4.797763 6.763498 6.878691 8.474119 8.500994 6.056780 7.672755 9.031102 7.023804 4.503002 8.140591 0.000000 2.479725 6.980159 8.014201 6.574787 8.360227 4.775920 2.613702 5.415511 4.332606 6.555339 4.569933 6.786560 6.215732 7.344056 7.692967 7.675667 4.389641 3.855441 3.023323 3.048154 5.296894 1.099140 2.184651 2.802189 3.384409 4.165359 4.847689 6.207976 6.699137 8.340158 8.750255 6.691967 8.387046 8.524010 7.144798 4.413267 8.763711 1.782310 0.000000 5.930543 5.772098 6.523706 8.300495 9.410672 4.955947 6.039330 2.527957 3.266367 1.015862 10.744564 6.477061 5.195024 7.646382 7.224693 8.055099 3.857114 6.100377 4.718495 4.422647 2.072404 7.379374 8.635731 9.184552 9.531723 10.464757 11.144960 6.767121 4.375316 8.456140 7.563639 7.733780 8.190219 7.409678 9.018288 7.086133 10.087138 7.460754 7.347901 0.000000 4.938691 6.902684 7.876517 9.154662 10.360691 5.662184 6.083355 3.271040 2.499602 1.015883 9.682725 7.599219 6.287969 8.739256 8.367229 9.004255 4.326953 6.518662 4.667087 3.854103 2.067602 6.657352 7.715811 8.169832 8.577909 9.344952 10.006527 7.722280 5.658485 9.648924 8.861902 8.492923 9.171251 8.744654 9.868352 7.589055 10.966774 6.884235 6.790603 1.774714 0.000000 3.411074 9.523515 10.263089 9.097860 11.005566 7.210041 5.221261 7.342922 5.663113 7.848316 3.937660 9.160266 8.632470 9.865220 10.300680 10.344941 6.598587 6.438083 5.288374 4.742727 6.850320 2.780904 2.183272 1.095976 3.426639 2.184400 3.433985 8.468059 8.956764 10.816177 11.337808 9.363872 11.050224 10.716314 9.704864 6.996724 11.402300 3.828482 2.672285 8.753229 7.783318 0.000000 3.890366 8.901852 10.818178 8.749887 9.663152 7.290265 5.140138 7.764563 6.267251 8.522951 2.090102 9.479387 8.671237 9.631392 9.553782 8.986837 6.857894 6.325217 5.498108 5.179074 7.418557 2.762088 2.186331 3.428623 1.097242 3.860532 3.307103 9.152568 9.244354 10.675313 10.605239 7.882067 9.406300 11.429541 8.966853 6.737376 9.708193 2.452903 3.689084 9.399410 8.539137 4.349011 0.000000 5.432562 11.881649 12.746870 11.295106 13.063991 9.640974 7.528244 9.771744 7.894855 10.085805 3.423687 11.594825 11.080267 12.187213 12.602643 12.484857 9.039598 8.768538 7.676880 7.040484 9.174634 4.740549 3.445519 2.187796 3.857729 1.094615 2.180600 10.888402 11.448408 13.131434 13.667209 11.451619 13.158169 13.176085 11.804243 9.232274 13.348511 5.594927 4.919937 11.039893 9.880738 2.536456 4.953995 0.000000 6.267508 12.566699 13.930261 12.021913 13.369441 10.577441 8.332437 10.830783 8.916474 11.191244 2.091416 12.653808 12.029799 13.006277 13.224231 12.820755 10.028268 9.593694 8.599063 7.992050 10.243552 5.388150 3.883281 3.435454 3.306581 2.190933 1.096059 12.071428 12.509244 13.991357 14.306566 11.729479 13.372965 14.422391 12.352635 9.984935 13.474236 5.861936 5.930489 12.167222 10.973577 4.357616 4.174912 2.528895 0.000000 0.2729399 0.0789832 0.0663011 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= 294 294 294 294 294 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 20503 NPrTT= 104816 LenC2= 15805 LenP2D= 47773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.22D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 294 294 294 294 294 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1645.90685030894 -1645.92397472622 -0.017124417276 -1646.21645677504 -0.292482048825 -1646.21865720591 -0.002200430871 -1646.27502087384 -0.056363667931 -1646.27817177691 -0.003150903070 -1646.27873809145 -0.000566314539 -1646.27879097825 -0.000052886799 -1646.27879962484 -0.000008646584 -1646.27873588479 0.000063740044 -1646.27874185673 -0.000005971940 -1646.27873951649 0.000002340238 -1646.27874241030 -0.000002893805 -1646.27874248018 -0.000000069882 -1646.27874248145 -0.000000001271 -1646.27874248164 -0.000000000189 -1646.27874248165 -0.000000000010 -1646.27874248 17 1.640364084466e+03 -9.044144195684e+03 3.166859420221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 939524096 MDV= 939321451 LenX= 939321451 LenY= 939222414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95560570e+00 -7.13470976e-01 -6.07934095e-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 16 8 8 8 8 7 7 7 7 7 7 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 -0.022464416 0.018791299 0.006361833 0.004386908 0.014359915 0.014688649 0.017848266 0.019428553 -0.009993182 -0.014505285 -0.028170270 -0.008319338 0.011301081 -0.021149297 -0.003277470 -0.017080029 0.001820290 -0.002847229 -0.005653014 -0.005530436 0.000306255 -0.003031944 0.000145152 -0.000359101 0.019684688 0.023863529 0.001937014 -0.000312090 -0.007145629 0.003931110 -0.005017302 -0.004453762 0.009930171 0.002187452 0.005825796 0.006757437 -0.012673286 0.003690107 -0.003706047 -0.000085547 -0.002876108 -0.002446246 0.009716937 0.004327240 0.012257320 -0.000762297 0.002404136 -0.000106588 -0.011362961 0.001071932 0.000307816 0.010136620 0.016028391 0.000158449 0.021827259 -0.000704923 -0.002597470 0.014626018 0.003145975 -0.000033453 -0.004908800 -0.012144236 -0.004009348 0.017953610 -0.024282379 -0.006888955 0.000789418 -0.011378263 0.002769499 0.002516579 0.002846920 -0.005615435 -0.000700296 -0.000309301 -0.000205471 -0.008422556 -0.001036364 -0.004184307 -0.004522079 -0.002239468 0.002361052 -0.000818933 -0.002386784 0.007627729 -0.007853625 -0.012587694 -0.008523047 -0.000714227 0.007008931 0.001533129 -0.003289827 -0.008671053 -0.002399961 -0.000117269 0.006316108 -0.000306895 -0.000183050 0.005372480 0.000023993 0.003608591 -0.000855537 -0.003395345 -0.000620291 0.006739114 0.001810769 -0.000935693 0.000614221 -0.001235960 -0.000792883 -0.007604396 0.004329886 -0.005288612 0.004077905 -0.001654327 -0.004319117 0.003014752 0.004527734 0.008936119 0.001193479 -0.001930180 -0.008554205 0.000241039 -0.000516290 0.002257346 0.001354824 -0.002579048 0.000953302 0.000229614 -0.000704326 -0.003608404 -0.000294920 -0.003534571 -0.000132155 -0.000090882 -0.000250256 0.028170270 0.008417516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1646.30196279019 -1646.30197484822 -0.000012058025 -1646.30197472668 0.000000121534 -1646.30197495399 -0.000000227303 -1646.30197496216 -0.000000008175 -1646.30197496798 -0.000000005821 -1646.30197496826 -0.000000000280 -1646.30197496836 -0.000000000096 -1646.30197496822 0.000000000133 -1646.30197497 9 1.639651745956e+03 -8.956538994661e+03 3.123556179026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 939524096 MDV= 939321451 LenX= 939321451 LenY= 939222414 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.091890 -18.804835 -18.786912 -18.781074 -18.772428 -14.062039 -14.012989 -14.001184 -13.999706 -13.996884 -13.996203 -10.006867 -10.004149 -9.981771 -9.979032 -9.977754 -9.976214 -9.973354 -9.972645 -9.959985 -9.935801 -9.934819 -9.933971 -9.928410 -9.927537 -9.923089 -9.917131 -7.692699 -5.716065 -5.710504 -5.702441 -0.981099 -0.965980 -0.954111 -0.943230 -0.937343 -0.912459 -0.862066 -0.837821 -0.826108 -0.809121 -0.752596 -0.721094 -0.717540 -0.715001 -0.699872 -0.676033 -0.645192 -0.624442 -0.593070 -0.585312 -0.580500 -0.570421 -0.552922 -0.544296 -0.528103 -0.526235 -0.493142 -0.487177 -0.480687 -0.474500 -0.465531 -0.457531 -0.452728 -0.441919 -0.441400 -0.431791 -0.428466 -0.420565 -0.412325 -0.404158 -0.402391 -0.390527 -0.381032 -0.376601 -0.372046 -0.364235 -0.360485 -0.354287 -0.352069 -0.345945 -0.332200 -0.320996 -0.318482 -0.310790 -0.307881 -0.292511 -0.289402 -0.270890 -0.269669 -0.261727 -0.255910 -0.251634 -0.243755 -0.237611 -0.237028 -0.229301 -0.223123 -0.203389 -0.201066 -0.197311 -0.183776 -0.066076 -0.062708 -0.052356 -0.033536 -0.013319 -0.005865 0.006374 0.011452 0.037961 0.045863 0.062622 0.071905 0.075228 0.087702 0.093082 0.099188 0.103540 0.103729 0.105612 0.111419 0.118586 0.122055 0.126834 0.129669 0.131389 0.132253 0.136689 0.140274 0.145883 0.152403 0.156136 0.159184 0.171669 0.175704 0.178245 0.188270 0.189409 0.196473 0.202326 0.216152 0.219212 0.223043 0.231835 0.238594 0.244102 0.246707 0.256335 0.257134 0.260871 0.262345 0.272534 0.282212 0.286854 0.294538 0.301955 0.303768 0.308315 0.311407 0.314116 0.317823 0.324081 0.330628 0.335193 0.337660 0.340841 0.345455 0.348397 0.351628 0.356316 0.359237 0.363973 0.367448 0.375286 0.383922 0.389536 0.393163 0.402922 0.404554 0.407107 0.410427 0.413486 0.416571 0.421378 0.431231 0.437067 0.441289 0.443835 0.452804 0.457423 0.465679 0.476741 0.491120 0.494531 0.506641 0.513205 0.521355 0.543025 0.551948 0.559597 0.570317 0.574552 0.584344 0.588434 0.611845 0.616105 0.618201 0.625411 0.631680 0.636266 0.639695 0.648225 0.651316 0.655511 0.666199 0.678278 0.684203 0.691693 0.706506 0.725915 0.729567 0.742727 0.754997 0.767386 0.779879 0.790114 0.798085 0.805573 0.834374 0.843329 0.853295 0.855763 0.862765 0.871395 0.888763 0.898779 0.901918 0.915325 0.923961 0.927579 0.940007 0.944388 0.950298 0.957862 0.974085 0.988628 0.991483 1.008073 1.018314 1.026987 1.035935 1.049014 1.071172 1.086644 1.101762 1.104504 1.115623 1.127087 1.130346 1.155203 1.170407 1.177151 1.181490 1.218788 1.251388 1.257265 1.281162 1.300272 1.331930 1.337134 1.337675 1.350809 1.410985 1.418714 1.465776 1.483110 1.501060 1.571756 1.633319 1.725817 1.769338 1.808447 5.137922 5.153341 5.279799 7.484903 22.342854 22.369643 22.409099 22.449587 22.489156 22.498051 22.504349 22.561571 22.576377 22.590616 22.600485 22.612871 22.624105 22.662875 22.719058 22.728967 31.458881 31.490982 31.514199 31.537488 31.540197 31.582624 41.431553 41.506891 41.521889 41.553660 191.744517 121.095941 29.119463 29.117986 29.116988 29.117740 22.043711 22.045955 22.046490 22.045895 22.046707 22.045787 15.958533 15.959067 15.958160 15.955687 15.952797 15.958527 15.959035 15.957988 15.954366 15.951745 15.955953 15.954673 15.954889 15.955685 15.955041 15.955267 18.393072 17.452562 17.461695 17.472743 2.192278 2.456418 2.227949 2.372794 2.522553 1.881477 1.825510 2.019842 1.944686 2.115659 1.682075 1.861388 1.837414 1.801290 1.782074 1.920797 1.734464 1.703079 1.685558 1.797089 1.831433 1.537122 1.680602 1.576046 1.620463 1.538593 1.514966 1.718509 1.590262 1.318939 1.073184 1.545253 1.743847 1.439705 1.434114 1.533283 1.634138 1.637800 1.404410 1.427476 1.474336 1.399610 1.536596 1.529087 1.361119 1.279777 1.410980 1.582393 1.357475 1.326017 1.935251 1.458779 2.269969 1.489021 2.085904 1.921790 2.092042 1.950845 1.494218 2.216644 1.325187 1.970762 2.103642 2.270290 1.552196 1.837753 2.097833 1.859973 1.927181 1.894056 1.730462 1.712667 1.753691 1.580715 1.955016 1.738003 1.869609 1.915656 1.810021 2.501425 1.789854 1.821985 1.524003 1.732397 1.819597 1.913804 2.140737 1.314336 1.512294 1.842193 1.396627 1.552589 1.280026 1.842864 1.897732 1.402027 1.710152 1.672685 1.778853 1.805949 1.446656 2.134237 1.401759 1.435149 1.861252 1.731665 1.807938 1.775873 1.486009 1.601159 1.485932 1.752478 1.716647 1.446952 1.511252 1.888083 1.679923 1.654880 1.439012 1.477758 1.739058 1.173727 1.843738 1.660299 1.465144 1.608632 1.600611 1.653336 1.583475 1.278495 1.748536 1.683501 1.602347 1.541413 2.049617 2.208873 1.946952 1.718451 1.916526 2.020934 2.301427 2.005720 2.043958 1.892376 1.807073 2.130234 1.701195 1.891000 1.974730 2.099638 2.210769 2.357492 2.047324 2.192003 2.539789 2.084296 1.826792 2.081953 2.041613 2.596109 2.619053 2.203638 1.971685 2.088778 2.029355 2.330392 2.704465 2.004269 2.530151 2.761457 2.523407 2.783788 2.365402 2.512616 2.428681 2.652267 2.350566 2.582911 2.321038 2.301184 2.234699 2.279808 2.482440 2.291552 2.349422 2.235535 2.165624 2.329814 2.473255 2.197040 2.259159 2.537839 2.568373 2.630625 2.506198 2.697193 2.643548 2.745406 3.101454 2.806355 2.618450 2.705678 2.940539 2.725643 2.746336 2.831785 2.778966 2.759954 2.849715 2.730475 2.835931 2.957579 2.880368 2.803301 2.604762 2.764740 2.930021 2.987714 3.025316 2.941077 2.874964 3.037071 2.895085 2.812693 2.736362 2.875107 2.908200 3.036030 2.837173 2.671365 2.678670 2.973992 2.737477 2.908610 2.745891 3.184293 3.156463 3.204804 2.883064 3.474751 3.219297 3.098914 3.146811 4.095650 3.889113 3.517618 3.913859 4.291636 4.374404 4.933472 5.112740 5.128795 13.842679 13.869384 13.876268 29.789255 57.405791 57.404533 57.413692 57.403456 57.409741 57.409719 57.399271 57.399507 57.400416 57.394365 57.397316 57.402089 57.375601 57.389442 57.386365 57.390439 80.071897 80.073099 80.069973 80.071021 80.070162 80.068980 105.852044 105.846885 105.845133 105.845376 495.302558 1.639651745956D+03 PT13416.500S 2018-01-20T20:28:55.000+01:00 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 S O O O O N N N N N N 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 0.336993 -0.228282 -0.439477 -0.475926 -0.485572 -0.194975 -0.060900 -0.070229 -0.053321 -0.572239 0.007747 -0.169731 -0.122541 -0.163819 -0.033860 -0.404647 0.183686 -0.278639 0.099346 -0.389743 -0.053933 -0.855317 0.467331 -0.303952 -0.465271 -0.184689 -0.337147 0.268457 0.300501 0.256791 0.247721 0.255469 0.234098 0.354788 0.384132 0.345980 0.373195 0.294322 0.296836 0.324640 0.328906 0.253882 0.253332 0.234100 0.241960 0.00000 -14.06204 -14.01299 -14.00118 -13.99971 -13.99688 -13.99620 -10.00687 -10.00415 -9.98177 -9.97903 -9.97775 -9.97621 -9.97335 -9.97265 -9.95999 -9.93580 -9.93482 -9.93397 -9.92841 -9.92754 -9.92309 -9.91713 -7.69270 -5.71606 -5.71050 -5.70244 -0.98110 -0.96598 -0.95411 -0.94323 -0.93734 -0.91246 -0.86207 -0.83782 -0.82611 -0.80912 -0.75260 -0.72109 -0.71754 -0.71500 -0.69987 -0.67603 -0.64519 -0.62444 -0.59307 -0.58531 -0.58050 -0.57042 -0.55292 -0.54430 -0.52810 -0.52624 -0.49314 -0.48718 -0.48069 -0.47450 -0.46553 -0.45753 -0.45273 -0.44192 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0.42138 0.43123 0.43707 0.44129 0.44383 0.45280 0.45742 0.46568 0.47674 0.49112 0.49453 0.50664 0.51320 0.52136 0.54302 0.55195 0.55960 0.57032 0.57455 0.58434 0.58843 0.61184 0.61611 0.61820 0.62541 0.63168 0.63627 0.63969 0.64822 0.65132 0.65551 0.66620 0.67828 0.68420 0.69169 0.70651 0.72592 0.72957 0.74273 0.75500 0.76739 0.77988 0.79011 0.79808 0.80557 0.83437 0.84333 0.85330 0.85576 0.86276 0.87140 0.88876 0.89878 0.90192 0.91532 0.92396 0.92758 0.94001 0.94439 0.95030 0.95786 0.97408 0.98863 0.99148 1.00807 1.01831 1.02699 1.03594 1.04901 1.07117 1.08664 1.10176 1.10450 1.11562 1.12709 1.13035 1.15520 1.17041 1.17715 1.18149 1.21879 1.25139 1.25727 1.28116 1.30027 1.33193 1.33713 1.33767 1.35081 1.41099 1.41871 1.46578 1.48311 1.50106 1.57176 1.63332 1.72582 1.76934 1.80845 5.13792 5.15334 5.27980 7.48490 22.34285 22.36964 22.40910 22.44959 22.48916 22.49805 22.50435 22.56157 22.57638 22.59062 22.60049 22.61287 22.62411 22.66287 22.71906 22.72897 31.45888 31.49098 31.51420 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74110 1.22725 0.97912 1.00631 1.09097 0.85099 1.79310 1.79152 1.80926 0.21173 0.21189 0.20935 0.63083 0.61208 0.83581 0.46561 0.39663 0.88093 1.13243 0.85929 0.94906 0.91736 1.17189 1.13949 1.08921 0.33586 0.32742 0.33258 1.13236 0.85943 0.94599 0.92412 1.12096 1.14999 1.16449 0.35092 0.43210 0.36187 1.13231 0.85950 0.93878 0.92378 1.17840 1.01014 1.26104 0.43696 0.25946 0.47549 1.13232 0.85959 0.93773 0.91673 1.29235 1.00352 1.14797 0.51384 0.26578 0.43138 1.15921 0.83094 0.82954 0.71161 0.97393 0.98528 1.13233 0.08247 0.06503 0.42154 1.15982 0.83021 0.88707 0.78817 1.02160 1.00405 0.87869 0.05479 0.15043 0.29372 1.15964 0.83045 0.87685 0.72722 1.07480 0.94940 0.93571 0.21368 0.00488 0.29593 1.15963 0.83048 0.87439 0.72611 1.04347 0.99067 0.92719 0.13912 0.05112 0.30708 1.15905 0.83137 0.82186 0.72401 1.00435 0.95853 1.19459 0.18006 0.19374 0.52329 1.15981 0.83031 0.89481 0.73916 0.94286 0.91124 1.05538 -0.02472 0.28450 0.20712 1.17444 0.81400 0.74364 0.59371 0.81768 0.81947 0.91555 0.03802 0.03976 0.21299 1.17446 0.81398 0.75162 0.58670 0.77247 0.99617 0.76305 0.01854 0.17180 0.04151 1.17446 0.81402 0.74525 0.56853 0.86765 0.79139 0.88725 0.17850 0.05736 0.09170 1.17447 0.81398 0.75049 0.53109 0.87319 0.78522 0.88512 0.10441 0.05110 0.03445 1.17445 0.81416 0.74932 0.62770 0.92375 0.72455 0.92747 0.21389 0.05894 0.18535 1.17429 0.81402 0.77097 0.24472 0.88384 0.88389 0.82263 0.07456 -0.05733 0.19347 1.17442 0.81410 0.78060 0.46352 0.86861 0.88825 0.80942 0.09458 0.15486 0.21467 1.17420 0.81398 0.74693 0.38553 0.90942 0.84944 0.87904 -0.15701 0.05903 0.23450 1.17443 0.81398 0.74581 0.70340 0.88806 0.88446 0.77751 0.06065 0.07343 0.23928 1.17443 0.81432 0.78197 0.24049 0.87072 0.86120 0.79811 0.29993 0.01634 0.18612 1.17431 0.81409 0.71568 0.87726 0.91231 0.76970 0.96964 0.09957 0.12453 0.34555 1.17439 0.81396 0.75267 0.40743 0.88611 0.80854 0.89295 -0.18921 0.11962 -0.14687 1.17443 0.81405 0.75909 0.53313 0.90253 0.79488 0.90195 0.03413 0.21035 0.17426 1.17443 0.81405 0.76477 0.54020 0.86686 0.79405 0.91907 0.18839 0.20286 0.21196 1.17441 0.81416 0.75771 0.49952 0.90650 0.79980 0.90501 0.05108 0.15413 0.11830 1.17444 0.81420 0.76969 0.49683 0.92158 0.80191 0.85296 0.14795 0.20721 0.14262 0.51171 0.22236 0.50597 0.19687 0.51475 0.24081 0.51651 0.24203 0.51098 0.24215 0.51551 0.24906 0.48690 0.16554 0.46256 0.15018 0.50250 0.16394 0.48245 0.14117 0.50738 0.20525 0.50548 0.19728 0.48909 0.18093 0.48802 0.17736 0.51397 0.23225 0.51651 0.23235 0.51360 0.25590 0.51624 0.24226 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 S O O O O N N N N N N 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 0.255496 -0.254586 -0.442235 -0.475855 -0.501197 -0.191881 -0.068564 -0.068572 -0.049244 -0.590840 -0.000462 -0.169255 -0.090330 -0.176106 -0.003529 -0.399591 0.194953 -0.263019 0.104931 -0.361006 -0.043624 -0.802652 0.480410 -0.298797 -0.476637 -0.180601 -0.329400 0.265929 0.297160 0.244441 0.241465 0.246872 0.235434 0.347557 0.387254 0.333557 0.376384 0.287368 0.297248 0.329982 0.334617 0.253782 0.251141 0.230500 0.241503 0.00000 2.58847508e+00 -6.06179136e-01 -5.33832018e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5792 -1.5408 -1.3569 6.8921 -149.1593 -151.2931 -153.8161 -20.3198 18.4363 -4.5845 2.2635 0.1297 -2.3933 -20.3198 18.4363 -4.5845 190.5256 89.0070 -56.0144 89.0336 -68.5277 -134.9860 74.6241 -32.4630 37.4238 -73.0594 -14420.9597 -3023.4784 -864.1734 -912.3092 598.4026 -779.9521 58.3541 -44.4488 -83.1923 -3416.8472 -2416.3413 -794.4437 32.4560 222.9896 -308.0992 0 -1646.301975 2.814E-9 1.411E-5 1.6828738,0.0964569,-1.7793307,-15.1073028,13.7069276,-3.4084597 C01 [X(C16H18N6O4S1)] 2.5884751 -0.6061791 -0.533832 @ -0.000030007 -0.000007749 0.000003176 -0.000012018 -0.000032332 -0.000002678 -0.000010734 -0.000026182 0.000013292 -0.000008341 0.000004445 -0.000007266 -0.000015123 0.000003140 0.000011625 -0.000004964 0.000008510 0.000003471 -0.000002449 -0.000038623 0.000057110 0.000010243 -0.000010997 -0.000009644 -0.000013879 -0.000023720 0.000001013 0.000003340 0.000021989 -0.000023088 -0.000000400 -0.000003977 0.000009619 0.000009720 0.000010078 -0.000004025 0.000001537 -0.000005837 -0.000007015 0.000017028 0.000022251 0.000000646 -0.000009261 0.000008486 0.000010171 0.000009001 0.000024368 0.000003166 0.000002959 0.000009985 0.000029249 0.000038958 0.000034420 -0.000037975 -0.000034708 0.000014220 -0.000038029 0.000046649 0.000011839 -0.000018642 -0.000005897 0.000016855 0.000018057 -0.000003348 -0.000000321 -0.000003809 -0.000002343 -0.000003077 -0.000002879 0.000007972 -0.000015755 0.000000200 0.000005029 0.000013653 0.000003007 0.000005546 -0.000003727 0.000009765 -0.000000612 0.000002560 -0.000009425 -0.000002134 -0.000002023 -0.000006396 0.000008522 0.000009379 -0.000007350 -0.000004188 -0.000008250 0.000001150 0.000007421 0.000008763 -0.000004729 -0.000001715 0.000001423 -0.000002434 -0.000000533 0.000001492 0.000001401 -0.000003929 0.000007490 -0.000005351 0.000005901 -0.000018923 0.000008572 -0.000004242 -0.000006705 0.000001476 0.000008338 0.000007527 -0.000004192 0.000001075 -0.000002948 0.000002400 -0.000010026 0.000007775 0.000000719 -0.000007182 -0.000009483 -0.000005809 -0.000000411 -0.000010741 -0.000006459 -0.000001295 -0.000007089 0.000003075 -0.000001238 -0.000000673 0.000004398 0.000001032 -0.000007891 0.000005463 0.000000707 -0.000003626 0.000004975 372.2739999999998 AuxInfo=1/0/N:26,24,27,25,16,22,18,23,15,19,14,12,17,20,13,21,10,11,7,8,9,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,19.2,20.2,21.2/rA:45SOOOONN2N2N2NN2CCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s2s6s12;s4s12;s2s14;s5s15;s6s8;s6s7;s7s17;s1s9s19;s8s9s10;s1;s22;s23;s11s23;s24;s11s26;s12;s13;s14;s15;s16;s16;s3;s4;s18;s5;s22;s22;s10;s10;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000243475 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H18N6O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.2739999999998 0 1 AuxInfo=1/0/N:26,24,27,25,16,22,18,23,15,19,14,12,17,20,13,21,10,11,7,8,9,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,19.2,20.2,21.2/rA:45SOOOONN2N2N2NN2CCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s2s6s12;s4s12;s2s14;s5s15;s6s8;s6s7;s7s17;s1s9s19;s8s9s10;s1;s22;s23;s11s23;s24;s11s26;s12;s13;s14;s15;s16;s16;s3;s4;s18;s5;s22;s22;s10;s10;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5250.inp" -scrdir="/scratch/" chk=000243475-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 000243475 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 32 16 16 16 16 14 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000133 0.000033 0.075531 0.025763 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.131843e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2547.0291142681 314 732 314 102 102 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 45 45 45 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 0 372.2739999999998 AuxInfo=1/0/N:26,24,27,25,16,22,18,23,15,19,14,12,17,20,13,21,10,11,7,8,9,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,19.2,20.2,21.2/rA:45SOOOONN2N2N2NN2CCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s2s6s12;s4s12;s2s14;s5s15;s6s8;s6s7;s7s17;s1s9s19;s8s9s10;s1;s22;s23;s11s23;s24;s11s26;s12;s13;s14;s15;s16;s16;s3;s4;s18;s5;s22;s22;s10;s10;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.222643 0.000000 8.626873 3.125607 0.000000 7.899470 3.307527 3.690794 0.000000 9.365724 3.698727 5.170743 2.683368 0.000000 5.162340 2.427578 3.634127 3.500214 5.118905 0.000000 3.543675 4.373166 5.713161 4.361185 6.034159 2.296135 0.000000 4.672871 3.815656 4.865260 5.913698 7.236335 2.464983 3.646098 0.000000 2.664695 5.883136 7.134306 7.486592 8.876311 4.086452 3.787073 2.459866 0.000000 4.984091 5.949810 6.880994 8.263449 9.465920 4.797767 5.501757 2.350095 2.338624 0.000000 4.864054 10.741988 12.370671 10.360483 11.508966 8.911211 6.672258 9.264672 7.496858 9.801230 0.000000 7.586379 2.420069 1.467213 2.440603 4.283447 2.530483 4.424222 4.380099 6.430949 6.633674 11.054388 0.000000 6.573504 1.477469 2.391439 3.211239 4.578050 1.464175 3.714015 3.040894 5.181445 5.319983 10.343850 1.547294 0.000000 8.319960 2.449188 2.491434 1.464830 2.814475 3.350493 4.914785 5.475398 7.425094 7.780429 11.311090 1.549734 2.464416 0.000000 8.298299 1.485392 3.155288 2.525594 2.424049 3.418913 5.110732 5.217671 7.223375 7.411007 11.395241 2.444685 2.431608 1.557083 0.000000 8.349072 2.431914 4.649359 2.801947 1.485916 4.078355 5.198740 5.966321 7.638232 8.118045 10.908206 3.724732 3.546969 2.591550 1.538170 0.000000 4.163255 3.382158 4.630344 4.883254 6.373855 1.400728 2.336440 1.351746 2.706229 3.528064 8.407742 3.771533 2.530052 4.721093 4.622492 5.207205 0.000000 4.807265 3.277912 4.515984 3.120447 4.916632 1.414683 1.338934 3.574562 4.517326 5.771212 7.920452 3.156889 2.601878 3.577404 3.865898 4.115599 2.255148 0.000000 2.905795 4.420226 5.776429 5.275839 6.838830 2.257187 1.417222 2.496058 2.403846 4.113949 6.985063 4.716063 3.675136 5.489780 5.493912 5.780169 1.433614 2.186180 0.000000 1.819415 5.612429 6.964629 6.696451 8.177791 3.573497 2.620429 2.863444 1.357661 3.588478 6.482211 6.027137 4.904077 6.877411 6.797672 7.056015 2.409204 3.596885 1.421121 0.000000 3.978362 5.099686 6.201460 7.116644 8.431485 3.617100 4.127015 1.375786 1.379129 1.375651 8.773192 5.709306 4.393227 6.796568 6.517765 7.134973 2.261426 4.458024 2.739167 2.362272 0.000000 1.923142 7.269061 8.653747 7.166928 8.681157 5.206657 3.028389 5.604122 4.206342 6.523381 3.823971 7.414250 6.666308 7.903078 8.058045 7.908683 4.669357 4.352387 3.236102 2.957338 5.317743 0.000000 2.780734 8.749192 10.110668 8.467455 9.942519 6.705200 4.493851 7.033856 5.385332 7.722529 2.461198 8.858386 8.163102 9.303198 9.490147 9.250287 6.158504 5.794157 4.726306 4.270448 6.612537 1.506554 0.000000 3.447664 9.719517 10.747027 9.299642 11.007019 7.517555 5.380963 7.727498 5.975229 8.253335 2.841693 9.563177 8.969676 10.135386 10.469189 10.355550 6.928291 6.652884 5.537393 4.983435 7.225441 2.557691 1.419188 0.000000 3.717233 9.384470 11.046003 9.111907 10.280535 7.559748 5.336552 7.952282 6.300183 8.615991 1.364982 9.734756 8.989769 10.009200 10.066228 9.622639 7.065945 6.591824 5.648735 5.217929 7.529653 2.544718 1.419799 2.424944 0.000000 4.671689 11.071155 12.136907 10.556743 12.197016 8.905742 6.732710 9.101223 7.247197 9.508824 2.445710 10.935319 10.359107 11.456075 11.788352 11.595518 8.320961 7.999491 6.920452 6.315910 8.538936 3.840138 2.443573 1.411170 2.763798 0.000000 5.226182 11.489565 12.846506 10.999046 12.383588 9.484526 7.245744 9.751604 7.884870 10.179973 1.366168 11.576122 10.938411 11.951942 12.166267 11.801773 8.934996 8.515370 7.505257 6.923050 9.196518 4.293352 2.787792 2.431616 2.331202 1.414789 0.000000 7.263641 3.330019 2.142423 2.481606 4.843119 2.627685 4.096122 4.574788 6.358929 6.809927 10.583749 1.105992 2.220189 2.194527 3.367471 4.440388 3.811261 2.926638 4.524590 5.831052 5.798437 6.957834 8.344923 8.933575 9.302266 10.290093 11.006023 0.000000 6.748838 2.091942 2.397181 4.252654 5.527980 2.069328 4.339998 2.582165 4.965160 4.654802 10.870952 2.196123 1.102536 3.345247 3.214832 4.436851 2.590527 3.424684 3.955454 4.975306 3.948747 7.125771 8.626687 9.364314 9.517876 10.769374 11.413263 2.835007 0.000000 9.389808 3.315475 2.585094 2.116719 3.037328 4.390594 5.974042 6.408007 8.446755 8.669657 12.327361 2.203945 3.374246 1.107653 2.204588 3.207707 5.741479 4.638292 6.554953 7.936933 7.754721 8.945402 10.325886 11.117633 11.041591 12.428961 12.945816 2.773823 4.085681 0.000000 9.249782 2.102906 3.218448 3.395247 2.843246 4.303831 6.154740 5.814550 7.974597 7.882303 12.467583 3.003384 3.098376 2.194642 1.105073 2.192747 5.421807 4.912345 6.425520 7.679840 7.135443 9.109698 10.555521 11.529278 11.133408 12.859229 13.245588 4.033118 3.608811 2.355263 0.000000 7.391348 2.541072 4.994369 2.749574 2.140604 3.560929 4.290470 5.515850 6.914746 7.663650 9.806845 3.836529 3.443230 2.943889 2.169027 1.106104 4.606894 3.348414 4.961302 6.216565 6.578743 6.873189 8.187566 9.323805 8.525322 10.542646 10.715131 4.366993 4.411348 3.792070 3.079471 0.000000 8.817999 2.816395 5.310681 3.901387 2.142141 4.754944 5.914299 6.318666 7.986779 8.305421 11.399832 4.561421 4.173202 3.530624 2.183726 1.104818 5.719115 4.932688 6.344602 7.516157 7.431687 8.506814 9.837821 11.008417 10.120630 12.231790 12.364574 5.382392 4.904813 4.042336 2.431773 1.806341 0.000000 9.331447 3.972236 0.990245 3.843689 5.419251 4.408708 6.327564 5.760529 7.958881 7.761778 12.920493 2.023280 3.272351 2.760038 3.719245 5.155031 5.459766 5.113135 6.514742 7.728677 7.072993 9.240578 10.660386 11.234991 11.620127 12.606867 13.350710 2.379257 3.363213 2.502424 3.712098 5.561113 5.878888 0.000000 8.484222 3.692741 4.431912 1.002517 1.884825 4.255683 4.968230 6.647026 8.177674 8.983482 10.635864 3.289672 3.940934 1.985562 2.642572 2.441805 5.613164 3.801185 5.946941 7.353951 7.836261 7.655813 8.904057 9.814622 9.415549 11.022229 11.355916 3.464476 4.993338 2.392221 3.421348 2.509470 3.505628 4.555809 0.000000 5.711981 3.404195 4.452009 2.212521 4.179502 2.183374 2.168646 4.561266 5.604247 6.815591 8.319920 2.993175 2.908662 3.023347 3.548722 3.666547 3.287543 1.089392 3.250680 4.642794 5.523625 4.974449 6.319336 7.174664 7.034939 8.466574 8.934080 2.704694 3.905545 4.019962 4.627847 2.951917 4.624934 4.897191 2.850689 0.000000 9.765998 4.455338 6.149417 3.511233 0.987932 5.853734 6.544839 7.927233 9.429879 10.105730 11.579337 5.239917 5.428085 3.792451 3.290700 2.051645 7.041303 5.542064 7.395890 8.688603 9.060048 9.001621 10.189998 11.314632 10.396509 12.444899 12.523266 5.769641 6.380206 4.003613 3.649099 2.524264 2.351720 6.405135 2.620379 4.805117 0.000000 2.488545 6.720082 8.416139 6.644111 7.896864 4.899685 2.710446 5.541063 4.424898 6.662988 4.040220 7.108249 6.316500 7.414592 7.441223 7.127531 4.513623 3.958541 3.136518 3.139172 5.408559 1.098822 2.179795 3.465778 2.680812 4.613534 4.797764 6.763497 6.878690 8.474119 8.500993 6.056779 7.672754 9.031102 7.023804 4.503002 8.140591 0.000000 2.479725 6.980158 8.014201 6.574788 8.360228 4.775920 2.613702 5.415511 4.332605 6.555338 4.569932 6.786560 6.215733 7.344056 7.692967 7.675668 4.389641 3.855441 3.023323 3.048154 5.296894 1.099141 2.184651 2.802188 3.384409 4.165359 4.847689 6.207976 6.699137 8.340159 8.750255 6.691967 8.387047 8.524010 7.144798 4.413268 8.763712 1.782310 0.000000 5.930544 5.772098 6.523706 8.300495 9.410672 4.955947 6.039331 2.527957 3.266367 1.015863 10.744565 6.477061 5.195023 7.646382 7.224694 8.055099 3.857114 6.100378 4.718496 4.422648 2.072404 7.379375 8.635731 9.184552 9.531724 10.464757 11.144960 6.767121 4.375316 8.456139 7.563639 7.733780 8.190219 7.409678 9.018288 7.086133 10.087139 7.460754 7.347901 0.000000 4.938691 6.902684 7.876517 9.154661 10.360691 5.662184 6.083355 3.271040 2.499603 1.015882 9.682725 7.599219 6.287969 8.739255 8.367230 9.004256 4.326953 6.518662 4.667087 3.854103 2.067602 6.657352 7.715812 8.169832 8.577910 9.344952 10.006527 7.722280 5.658486 9.648924 8.861902 8.492923 9.171251 8.744654 9.868352 7.589055 10.966775 6.884234 6.790603 1.774714 0.000000 3.411074 9.523514 10.263089 9.097861 11.005566 7.210041 5.221261 7.342922 5.663114 7.848316 3.937660 9.160266 8.632471 9.865220 10.300680 10.344942 6.598588 6.438083 5.288374 4.742728 6.850321 2.780904 2.183271 1.095976 3.426639 2.184399 3.433984 8.468059 8.956764 10.816177 11.337808 9.363872 11.050224 10.716314 9.704863 6.996724 11.402301 3.828483 2.672284 8.753230 7.783318 0.000000 3.890366 8.901851 10.818177 8.749887 9.663151 7.290265 5.140138 7.764561 6.267250 8.522950 2.090102 9.479386 8.671237 9.631391 9.553782 8.986837 6.857893 6.325216 5.498107 5.179073 7.418556 2.762087 2.186330 3.428622 1.097242 3.860532 3.307102 9.152567 9.244354 10.675313 10.605238 7.882066 9.406300 11.429540 8.966852 6.737375 9.708193 2.452903 3.689084 9.399410 8.539137 4.349011 0.000000 5.432561 11.881648 12.746869 11.295106 13.063990 9.640974 7.528244 9.771744 7.894855 10.085805 3.423687 11.594824 11.080266 12.187212 12.602642 12.484857 9.039598 8.768538 7.676879 7.040484 9.174634 4.740549 3.445518 2.187796 3.857728 1.094614 2.180600 10.888401 11.448408 13.131434 13.667208 11.451618 13.158169 13.176085 11.804242 9.232274 13.348510 5.594927 4.919937 11.039893 9.880738 2.536455 4.953994 0.000000 6.267508 12.566699 13.930260 12.021914 13.369440 10.577441 8.332437 10.830782 8.916474 11.191244 2.091416 12.653807 12.029799 13.006277 13.224231 12.820755 10.028268 9.593694 8.599063 7.992050 10.243552 5.388149 3.883281 3.435455 3.306581 2.190933 1.096059 12.071428 12.509244 13.991357 14.306565 11.729479 13.372965 14.422390 12.352635 9.984935 13.474236 5.861936 5.930489 12.167222 10.973578 4.357616 4.174912 2.528895 0.000000 C16H18N6O4S 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 0 372.2739999999998 AuxInfo=1/0/N:26,24,27,25,16,22,18,23,15,19,14,12,17,20,13,21,10,11,7,8,9,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,19.2,20.2,21.2/rA:45SOOOONN2N2N2NN2CCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s2s6s12;s4s12;s2s14;s5s15;s6s8;s6s7;s7s17;s1s9s19;s8s9s10;s1;s22;s23;s11s23;s24;s11s26;s12;s13;s14;s15;s16;s16;s3;s4;s18;s5;s22;s22;s10;s10;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2729399 0.0789832 0.0663011 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= 20503 NPrTT= 104816 LenC2= 15805 LenP2D= 47773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.22D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 294 294 294 294 294 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1645.94512627734 -1645.95179878585 -0.006672508515 -1646.24720327579 -0.295404489936 -1646.25152402487 -0.004320749078 -1646.29833670644 -0.046812681572 -1646.30141431237 -0.003077605932 -1646.30191813044 -0.000503818066 -1646.30196189612 -0.000043765679 -1646.30196921090 -0.000007314787 -1646.30193405246 0.000035158446 -1646.30193893494 -0.000004882484 -1646.30193726333 0.000001671609 -1646.30193931072 -0.000002047391 -1646.30193936379 -0.000000053070 -1646.30193936493 -0.000000001140 -1646.30193936506 -0.000000000128 -1646.30193936503 0.000000000032 -1646.30193937 17 1.639651946104e+03 -8.956539276174e+03 3.123556276437e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318712 IEndB= 318712 NGot= 939524096 MDV= 939320935 LenX= 939320935 LenY= 939221898 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 6.43D+02 1.22D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 2.52D+02 2.14D+00. 135 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 9.28D-01 6.41D-02. 135 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 1.03D-03 2.38D-03. 115 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 2.82D-07 5.73D-05. 21 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 3.18D-11 8.66D-07. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 6.11D-15 9.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 679 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.273 -21.839 263.797 0.714 -0.123 166.376 581.103 -37.114 506.921 -5.727 -8.017 302.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6539.400S 2018-01-20T20:56:28.000+01:00 -88.09189 -18.80484 -18.78691 -18.78108 -18.77243 -14.06204 -14.01299 -14.00119 -13.99970 -13.99688 -13.99620 -10.00686 -10.00415 -9.98177 -9.97903 -9.97775 -9.97621 -9.97336 -9.97265 -9.95999 -9.93580 -9.93481 -9.93397 -9.92840 -9.92753 -9.92308 -9.91713 -7.69269 -5.71606 -5.71050 -5.70244 -0.98110 -0.96598 -0.95411 -0.94323 -0.93735 -0.91246 -0.86206 -0.83782 -0.82611 -0.80912 -0.75259 -0.72110 -0.71754 -0.71500 -0.69987 -0.67603 -0.64519 -0.62444 -0.59307 -0.58531 -0.58050 -0.57042 -0.55292 -0.54429 -0.52810 -0.52623 -0.49314 -0.48718 -0.48069 -0.47450 -0.46553 -0.45753 -0.45273 -0.44192 -0.44140 -0.43179 -0.42847 -0.42057 -0.41232 -0.40416 -0.40239 -0.39052 -0.38103 -0.37660 -0.37204 -0.36423 -0.36049 -0.35429 -0.35206 -0.34594 -0.33220 -0.32099 -0.31848 -0.31079 -0.30788 -0.29251 -0.28940 -0.27089 -0.26967 -0.26173 -0.25590 -0.25163 -0.24375 -0.23761 -0.23702 -0.22930 -0.22312 -0.20339 -0.20107 -0.19731 -0.18378 -0.06607 -0.06271 -0.05235 -0.03354 -0.01332 -0.00587 0.00638 0.01145 0.03796 0.04587 0.06262 0.07191 0.07523 0.08770 0.09308 0.09919 0.10354 0.10372 0.10561 0.11141 0.11858 0.12206 0.12683 0.12967 0.13139 0.13225 0.13669 0.14028 0.14589 0.15241 0.15613 0.15919 0.17167 0.17570 0.17825 0.18827 0.18941 0.19648 0.20233 0.21615 0.21922 0.22304 0.23184 0.23860 0.24410 0.24672 0.25634 0.25714 0.26087 0.26234 0.27255 0.28221 0.28685 0.29455 0.30196 0.30377 0.30831 0.31140 0.31413 0.31782 0.32408 0.33064 0.33521 0.33766 0.34085 0.34546 0.34840 0.35163 0.35632 0.35924 0.36399 0.36745 0.37529 0.38392 0.38954 0.39317 0.40292 0.40455 0.40713 0.41044 0.41350 0.41658 0.42138 0.43124 0.43707 0.44130 0.44384 0.45282 0.45743 0.46570 0.47674 0.49113 0.49455 0.50664 0.51321 0.52137 0.54302 0.55196 0.55960 0.57033 0.57455 0.58434 0.58844 0.61186 0.61611 0.61820 0.62541 0.63168 0.63627 0.63969 0.64822 0.65132 0.65552 0.66620 0.67829 0.68422 0.69170 0.70651 0.72592 0.72956 0.74271 0.75500 0.76738 0.77987 0.79012 0.79808 0.80557 0.83438 0.84332 0.85330 0.85576 0.86276 0.87139 0.88876 0.89878 0.90192 0.91533 0.92396 0.92758 0.94001 0.94439 0.95030 0.95785 0.97409 0.98862 0.99149 1.00808 1.01831 1.02697 1.03595 1.04901 1.07117 1.08664 1.10177 1.10451 1.11562 1.12708 1.13036 1.15521 1.17041 1.17715 1.18150 1.21879 1.25138 1.25728 1.28117 1.30028 1.33194 1.33714 1.33768 1.35080 1.41098 1.41872 1.46579 1.48311 1.50105 1.57176 1.63332 1.72583 1.76936 1.80845 5.13793 5.15334 5.27981 7.48491 22.34286 22.36965 22.40910 22.44959 22.48916 22.49805 22.50435 22.56157 22.57638 22.59062 22.60049 22.61287 22.62411 22.66288 22.71906 22.72897 31.45888 31.49098 31.51420 31.53749 31.54020 31.58262 41.43155 41.50690 41.52189 41.55365 191.74452 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 S O O O O N N N N N N 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 0.255450 -0.254596 -0.442250 -0.475909 -0.501203 -0.191888 -0.068557 -0.068592 -0.049250 -0.590848 -0.000488 -0.169352 -0.090252 -0.175853 -0.003645 -0.399596 0.195021 -0.263109 0.104928 -0.361033 -0.043612 -0.802553 0.480463 -0.298849 -0.476627 -0.180606 -0.329379 0.265966 0.297153 0.244395 0.241494 0.246867 0.235438 0.347559 0.387247 0.333595 0.376384 0.287345 0.297217 0.329979 0.334614 0.253796 0.251129 0.230496 0.241509 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 S O O O O N N N N N N C C C C C C C C C C C C C C C C 0.255450 -0.254596 -0.094691 -0.088662 -0.124819 -0.191888 -0.068557 -0.068592 -0.049250 0.073746 -0.000488 0.096614 0.206902 0.068542 0.237849 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