Gaussian 09 GINC-KIMIK2073 CBGUSER 000288295 EM64L-G09RevD.01 14-Apr-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 244.16469999999987 0 1 AuxInfo=1/0/N:13,12,15,16,17,18,11,8,7,14,19,10,9,4,5,3,6,1,2/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.2,15.2,18.1,19.1/rA:33O1O1NN2N2NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s1s2;;;s3s7;s4s8s9;s7s8;s7;s8s12;s3;s14;s14;s15;s16;s6s17s18;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25041.inp" -scrdir="/scratch/" chk=000288295.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288295 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 6 7 7 7 7 8 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 6 6 5 9 14 5 10 19 9 11 12 20 10 11 13 21 10 22 23 24 25 13 26 27 28 29 15 16 17 30 18 31 19 32 19 33 1.2218 1.2228 1.397 1.5095 1.4053 1.2407 1.5052 1.4656 1.5583 1.5546 1.556 1.096 1.5568 1.555 1.5553 1.0968 1.5845 1.1058 1.1069 1.0975 1.0982 1.5547 1.1016 1.099 1.0992 1.1016 1.4185 1.4168 1.3846 1.0929 1.3883 1.0874 1.4102 1.0971 1.4062 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 5 3 1 1 2 9 9 9 11 11 12 10 10 10 11 11 13 3 3 3 7 7 10 4 4 4 8 8 9 7 7 7 8 8 24 7 7 7 13 13 26 8 8 8 12 12 28 3 3 15 14 14 17 14 14 18 15 15 19 16 16 19 6 6 17 3 3 3 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 14 14 10 4 2 19 19 11 12 20 12 20 20 11 13 21 13 21 21 7 10 22 10 22 22 8 9 23 9 23 23 8 24 25 24 25 25 13 26 27 26 27 27 12 28 29 28 29 29 15 16 16 17 30 30 18 31 31 19 32 32 19 33 33 17 18 18 109.9722 123.3172 126.6429 112.9591 113.2904 124.3798 117.8999 117.7203 102.7009 106.0595 114.4993 101.367 115.7915 114.8153 102.35 106.3987 113.8116 101.3968 116.2331 115.0661 114.5983 100.6861 109.8536 102.8308 113.5974 114.5107 112.9865 103.0601 109.0732 103.163 113.2118 114.9072 94.5937 114.3884 113.3895 114.3925 113.3977 106.6563 103.5928 110.6413 112.6885 111.3508 112.2304 106.4468 103.5639 112.5891 110.6939 112.2853 111.3998 106.4219 120.2624 119.5863 120.1474 119.7861 120.0514 120.1623 119.613 120.9334 119.4522 119.863 120.8337 119.3032 119.9954 120.6632 119.3413 119.7214 119.6841 120.5945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 14 5 5 5 14 14 14 5 5 9 9 10 5 5 5 1 1 2 2 11 11 11 12 12 12 20 20 20 9 9 9 12 12 12 20 20 20 9 9 9 11 11 11 20 20 20 11 11 11 13 13 13 21 21 21 10 10 10 13 13 13 21 21 21 10 10 10 11 11 11 21 21 21 3 3 3 7 7 7 22 22 22 7 7 7 26 26 26 27 27 27 3 3 16 16 3 3 15 15 14 14 30 30 14 14 31 31 15 15 32 32 16 16 33 33 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 9 9 9 9 9 9 14 14 14 14 5 10 10 10 19 19 19 19 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 4 7 10 22 7 10 22 15 16 15 16 3 8 9 23 17 18 17 18 3 10 22 3 10 22 3 10 22 8 24 25 8 24 25 8 24 25 13 26 27 13 26 27 13 26 27 4 9 23 4 9 23 4 9 23 7 24 25 7 24 25 7 24 25 12 28 29 12 28 29 12 28 29 4 8 23 4 8 23 4 8 23 8 28 29 8 28 29 8 28 29 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 6 18 6 18 6 17 6 17 -1.6935 -178.8778 -107.7896 1.779 122.9101 69.2778 178.8464 -60.0225 0.9003 -178.3789 -175.801 4.9199 0.7227 111.1013 0.4712 -122.0528 -0.0538 179.8796 179.9012 -0.1653 74.1869 -34.079 -158.3984 -179.8439 71.8902 -52.4291 -52.1723 -160.4382 75.2424 54.4023 -65.0261 172.3595 -55.1433 -174.5717 62.8139 179.9248 60.4964 -62.118 -72.0078 168.5631 49.5237 34.9244 -84.5047 156.4559 160.5091 41.0801 -77.9593 -75.5935 34.9729 159.7859 178.4269 -71.0067 53.8063 50.65 161.2164 -73.9706 -54.6312 64.7939 -172.5817 55.182 174.6071 -62.7685 -179.287 -59.8619 62.7625 71.717 -49.8091 -168.787 -34.947 -156.4731 84.549 -161.2517 77.2222 -41.7557 -1.3087 -119.0805 117.2179 117.2088 -0.5631 -124.2646 -119.0758 123.1524 -0.5492 0.0172 121.747 -118.9939 118.9588 -119.3115 -0.0523 -121.8211 -0.0914 119.1678 -179.4194 0.4481 -0.1443 179.7231 179.4047 -0.1649 0.1247 -179.4449 -0.026 -179.9723 -179.8933 0.1604 0.0648 -179.9156 179.6408 -0.3396 -179.85 0.2172 0.0972 -179.8356 179.8302 -0.237 -0.1891 179.7437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8936 LenP2D= 29642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.07D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00650 0.00777 0.00824 0.01494 0.01516 0.01643 0.01832 0.01911 0.02019 0.02029 0.02088 0.02113 0.02145 0.02163 0.02182 0.02422 0.02589 0.03133 0.03247 0.04025 0.04157 0.04280 0.04320 0.04689 0.05118 0.05205 0.05450 0.05518 0.05694 0.06075 0.06344 0.06757 0.06775 0.06912 0.07203 0.07775 0.08709 0.09240 0.09710 0.10118 0.10420 0.11798 0.15740 0.15984 0.16002 0.16014 0.17110 0.18691 0.19366 0.21904 0.21994 0.22381 0.23203 0.24120 0.24303 0.24716 0.24995 0.25002 0.25208 0.25404 0.26137 0.26516 0.27149 0.27375 0.28750 0.30099 0.32317 0.32959 0.33049 0.33494 0.33506 0.33752 0.33784 0.33873 0.33949 0.34009 0.34041 0.34049 0.34216 0.34480 0.35111 0.40096 0.41108 0.41590 0.43527 0.43882 0.44791 0.45975 0.48877 0.61322 0.80485 0.94369 RFO step: Lambda=-1.10450070D-06. 1 2 3 0.00159436 0.00000160 0.00000000 0.00000103 0.00000025 0.00000025 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 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 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 2.44762 2.44917 2.70620 2.80951 2.64423 2.44005 2.87490 2.77766 2.95407 2.94087 2.94794 2.08044 2.94310 2.93846 2.94574 2.07849 2.97897 2.08704 2.08370 2.08452 2.08443 2.97903 2.08590 2.08891 2.08744 2.08631 2.69969 2.69627 2.64551 2.06323 2.65099 2.06609 2.67690 2.06563 2.67013 2.06560 1.95485 2.09808 2.22903 1.93523 1.94215 2.15845 2.06239 2.06235 1.77783 1.85721 1.99206 1.77956 2.03272 1.99738 1.77323 1.86770 1.96980 1.77679 2.04234 2.00765 2.00997 1.75300 1.92428 1.79526 1.96936 1.99976 1.95993 1.83920 1.87258 1.80799 1.96363 2.01867 1.65475 1.98696 1.96282 1.98850 1.96450 1.89895 1.80239 1.92517 1.95806 1.94282 1.96440 1.87202 1.80105 1.95949 1.92292 1.96716 1.93973 1.87420 2.10235 2.09464 2.08617 2.09564 2.07788 2.10966 2.09990 2.10020 2.08307 2.08704 2.11658 2.07956 2.08258 2.11996 2.08064 2.08571 2.08244 2.11503 -0.01972 3.07257 -1.88936 0.02475 2.14098 1.30609 -3.06298 -0.94675 0.05997 -3.07501 -3.13942 0.00879 0.00387 1.96835 0.01189 -2.14848 -0.00302 3.13751 3.13849 -0.00417 1.28546 -0.60326 -2.76731 -3.14040 1.25406 -0.90998 -0.92030 -2.80902 1.31012 0.96261 -1.11144 3.00170 -0.95466 -3.02871 1.08442 3.14153 1.06748 -1.10257 -1.26136 2.94413 0.85832 0.59473 -1.48296 2.71441 2.80491 0.72721 -1.35860 -1.36425 0.61152 2.80404 3.06314 -1.24427 0.94825 0.83735 2.81312 -1.27755 -0.96329 1.10952 -3.00099 0.96294 3.03575 -1.07477 -3.11625 -1.04344 1.12923 1.23722 -0.88570 -2.97367 -0.61605 -2.73896 1.45625 -2.84258 1.31770 -0.77028 -0.02116 -2.08272 2.04361 2.05661 -0.00494 -2.16179 -2.08276 2.13886 -0.01799 0.01251 2.13023 -2.04807 2.07794 -2.08752 0.01737 -2.10288 0.01484 2.11973 -3.13862 -0.00064 -0.00361 3.13437 3.13514 0.00066 0.00010 -3.13437 0.00263 -3.14040 -3.13528 0.00487 0.00431 -3.13767 3.13885 -0.00313 -3.14081 0.00187 0.00219 -3.13831 3.13732 -0.00535 -0.00389 3.13662 0.00002 0.00004 0.00032 0.00003 -0.00002 -0.00047 -0.00006 0.00005 -0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00002 0.00002 0.00007 -0.00005 -0.00003 0.00006 0.00007 0.00005 0.00002 0.00006 0.00006 0.00004 0.00010 0.00008 0.00004 -0.00002 0.00001 0.00003 0.00007 0.00003 0.00004 0.00003 -0.00008 0.00003 0.00005 0.00015 -0.00001 0.00015 -0.00009 -0.00006 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00006 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00004 0.00003 -0.00007 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00006 -0.00003 -0.00003 0.00005 0.00003 -0.00008 -0.00010 -0.00007 0.00005 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00011 -0.00007 -0.00009 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 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-0.00081 -0.00037 -0.00061 -0.00058 -0.00014 0.00149 0.00116 0.00119 0.00162 0.00129 0.00132 0.00151 0.00119 0.00121 0.00117 0.00087 0.00108 0.00098 0.00068 0.00089 0.00089 0.00058 0.00080 -0.00050 -0.00036 0.00022 0.00035 0.00050 0.00043 -0.00021 -0.00028 -0.00006 -0.00012 -0.00019 -0.00026 0.00004 0.00003 0.00011 0.00009 -0.00003 -0.00012 0.00004 -0.00005 0.00003 0.00012 0.00005 0.00014 -0.00002 0.00000 0.00086 0.00000 -0.00017 -0.00084 -0.00037 -0.00034 0.00003 -0.00009 -0.00005 0.00009 -0.00010 -0.00005 -0.00004 0.00003 0.00043 -0.00018 -0.00010 0.00024 0.00023 0.00016 0.00007 0.00023 0.00020 0.00015 0.00026 0.00017 0.00006 -0.00008 -0.00004 0.00010 0.00031 0.00009 0.00028 0.00011 0.00000 0.00008 -0.00003 0.00042 -0.00023 0.00030 -0.00018 -0.00012 -0.00035 0.00013 -0.00024 0.00019 -0.00014 0.00039 0.00012 0.00008 0.00011 -0.00018 0.00001 -0.00013 0.00019 -0.00025 0.00013 -0.00013 -0.00004 0.00007 0.00033 0.00006 -0.00032 0.00005 0.00010 -0.00019 0.00013 0.00001 -0.00010 0.00003 0.00009 -0.00013 0.00010 -0.00022 0.00010 0.00000 0.00021 -0.00018 -0.00010 -0.00026 0.00002 0.00010 0.00039 -0.00014 0.00022 0.00001 -0.00023 0.00007 0.00009 -0.00016 0.00001 -0.00001 0.00000 0.00034 -0.00012 -0.00022 0.00046 -0.00021 -0.00025 0.00037 0.00028 -0.00065 -0.00274 -0.00179 0.00058 0.00035 0.00036 -0.00047 -0.00070 -0.00069 -0.00160 -0.00254 -0.00048 -0.00142 0.00390 -0.00332 -0.00356 -0.00320 0.00015 0.00028 0.00014 0.00026 -0.00145 -0.00115 -0.00113 -0.00132 -0.00103 -0.00101 -0.00089 -0.00059 -0.00057 0.00058 0.00047 0.00072 0.00049 0.00037 0.00062 -0.00007 -0.00019 0.00007 -0.00086 -0.00081 -0.00050 -0.00112 -0.00108 -0.00076 -0.00092 -0.00088 -0.00056 -0.00134 -0.00110 -0.00124 -0.00121 -0.00098 -0.00111 -0.00118 -0.00095 -0.00108 0.00022 0.00032 0.00024 0.00030 0.00039 0.00031 -0.00001 0.00009 0.00001 -0.00084 -0.00076 -0.00043 -0.00093 -0.00085 -0.00052 -0.00073 -0.00064 -0.00032 0.00171 0.00130 0.00125 0.00178 0.00137 0.00131 0.00168 0.00127 0.00121 0.00125 0.00093 0.00110 0.00105 0.00073 0.00090 0.00096 0.00064 0.00081 -0.00057 -0.00055 0.00036 0.00038 0.00067 0.00050 -0.00026 -0.00043 -0.00018 -0.00018 -0.00020 -0.00020 -0.00002 0.00002 0.00015 0.00019 0.00003 -0.00010 0.00002 -0.00011 0.00007 0.00020 0.00004 0.00017 2.44760 2.44917 2.70706 2.80951 2.64406 2.43921 2.87452 2.77732 2.95410 2.94078 2.94789 2.08053 2.94299 2.93841 2.94570 2.07852 2.97940 2.08687 2.08361 2.08475 2.08466 2.97919 2.08597 2.08914 2.08764 2.08645 2.69994 2.69644 2.64557 2.06315 2.65095 2.06619 2.67722 2.06571 2.67041 2.06571 1.95485 2.09816 2.22900 1.93565 1.94192 2.15875 2.06220 2.06223 1.77749 1.85734 1.99182 1.77975 2.03259 1.99777 1.77335 1.86778 1.96991 1.77661 2.04235 2.00752 2.01016 1.75275 1.92441 1.79513 1.96932 1.99983 1.96026 1.83925 1.87226 1.80803 1.96374 2.01849 1.65488 1.98697 1.96272 1.98853 1.96459 1.89882 1.80248 1.92494 1.95816 1.94283 1.96461 1.87184 1.80095 1.95923 1.92294 1.96725 1.94012 1.87406 2.10258 2.09466 2.08594 2.09571 2.07798 2.10950 2.09991 2.10018 2.08307 2.08737 2.11647 2.07934 2.08304 2.11975 2.08039 2.08608 2.08272 2.11438 -0.02247 3.07078 -1.88879 0.02510 2.14133 1.30562 -3.06368 -0.94744 0.05836 -3.07755 -3.13990 0.00737 0.00777 1.96503 0.00833 -2.15168 -0.00286 3.13779 3.13863 -0.00391 1.28402 -0.60441 -2.76844 3.14147 1.25304 -0.91099 -0.92118 -2.80961 1.30955 0.96319 -1.11097 3.00242 -0.95418 -3.02834 1.08505 3.14146 1.06729 -1.10250 -1.26222 2.94332 0.85783 0.59361 -1.48404 2.71365 2.80398 0.72633 -1.35916 -1.36559 0.61042 2.80280 3.06193 -1.24524 0.94714 0.83617 2.81218 -1.27863 -0.96306 1.10984 -3.00075 0.96324 3.03614 -1.07445 -3.11626 -1.04335 1.12924 1.23637 -0.88646 -2.97411 -0.61698 -2.73981 1.45573 -2.84330 1.31705 -0.77059 -0.01945 -2.08142 2.04486 2.05839 -0.00358 -2.16048 -2.08108 2.14013 -0.01677 0.01376 2.13117 -2.04697 2.07899 -2.08679 0.01826 -2.10192 0.01548 2.12054 -3.13919 -0.00119 -0.00325 3.13475 3.13581 0.00116 -0.00016 -3.13481 0.00245 -3.14058 -3.13548 0.00467 0.00429 -3.13765 3.13901 -0.00294 -3.14079 0.00177 0.00221 -3.13842 3.13740 -0.00515 -0.00385 3.13679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000469 0.000051 0.006086 0.001595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.637586e-06 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 1 2 3 3 3 4 4 6 7 7 7 7 8 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 6 6 5 9 14 5 10 19 9 11 12 20 10 11 13 21 10 22 23 24 25 13 26 27 28 29 15 16 17 30 18 31 19 32 19 33 1.2952 1.296 1.4321 1.4867 1.3993 1.2912 1.5213 1.4699 1.5632 1.5562 1.56 1.1009 1.5574 1.555 1.5588 1.0999 1.5764 1.1044 1.1026 1.1031 1.103 1.5764 1.1038 1.1054 1.1046 1.104 1.4286 1.4268 1.3999 1.0918 1.4028 1.0933 1.4166 1.0931 1.413 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 5 5 9 5 3 1 1 2 9 9 9 11 11 12 10 10 10 11 11 13 3 3 3 7 7 10 4 4 4 8 8 9 7 7 7 8 8 24 7 7 7 13 13 26 8 8 8 12 12 28 3 3 15 14 14 17 14 14 18 15 15 19 16 16 19 6 6 17 3 3 3 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 14 14 10 4 2 19 19 11 12 20 12 20 20 11 13 21 13 21 21 7 10 22 10 22 22 8 9 23 9 23 23 8 24 25 24 25 25 13 26 27 26 27 27 12 28 29 28 29 29 15 16 16 17 30 30 18 31 31 19 32 32 19 33 33 17 18 18 112.0046 120.211 127.7138 110.8805 111.2771 123.6698 118.1661 118.164 101.8623 106.4104 114.1367 101.9612 116.4665 114.4417 101.5987 107.0112 112.861 101.8025 117.0172 115.0301 115.1629 100.4394 110.2532 102.8608 112.836 114.5779 112.2959 105.3782 107.2911 103.59 112.508 115.6615 94.8101 113.8443 112.4615 113.9325 112.5577 108.802 103.2692 110.3039 112.1885 111.3156 112.5518 107.2587 103.1928 112.2702 110.1752 112.7098 111.1383 107.3838 120.456 120.0143 119.5287 120.0711 119.054 120.8746 120.3154 120.3323 119.351 119.5785 121.2714 119.1501 119.3231 121.465 119.2119 119.5026 119.315 121.1823 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 9 14 5 5 5 14 14 14 5 5 9 9 10 5 5 5 1 1 2 2 11 11 11 12 12 12 20 20 20 9 9 9 12 12 12 20 20 20 9 9 9 11 11 11 20 20 20 11 11 11 13 13 13 21 21 21 10 10 10 13 13 13 21 21 21 10 10 10 11 11 11 21 21 21 3 3 3 7 7 7 22 22 22 7 7 7 26 26 26 27 27 27 3 3 16 16 3 3 15 15 14 14 30 30 14 14 31 31 15 15 32 32 16 16 33 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 9 9 9 9 9 9 14 14 14 14 5 10 10 10 19 19 19 19 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 4 7 10 22 7 10 22 15 16 15 16 3 8 9 23 17 18 17 18 3 10 22 3 10 22 3 10 22 8 24 25 8 24 25 8 24 25 13 26 27 13 26 27 13 26 27 4 9 23 4 9 23 4 9 23 7 24 25 7 24 25 7 24 25 12 28 29 12 28 29 12 28 29 4 8 23 4 8 23 4 8 23 8 28 29 8 28 29 8 28 29 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 6 18 6 18 6 17 6 -1.1301 176.0451 -108.2525 1.4181 122.6691 74.8336 -175.4958 -54.2448 3.4358 -176.1852 -179.8755 0.5036 0.2218 112.7779 0.6813 -123.099 -0.1728 179.7661 179.8222 -0.2389 73.6515 -34.5644 -158.5551 180.0686 71.8526 -52.1381 -52.7292 -160.9451 75.0642 55.1533 -63.6808 171.9845 -54.6982 -173.5323 62.1329 179.9962 61.1621 -63.1727 -72.2704 168.6864 49.1784 34.0757 -84.9676 155.5244 160.7093 41.6661 -77.842 -78.1658 35.0377 160.6597 175.5052 -71.2912 54.3308 47.9765 161.18 -73.198 -55.1922 63.5709 -171.9443 55.1726 173.9357 -61.5795 -178.5477 -59.7846 64.7001 70.8873 -50.7466 -170.3789 -35.2968 -156.9307 83.437 -162.8676 75.4985 -44.1337 -1.2126 -119.3312 117.0904 117.8353 -0.2833 -123.8617 -119.3336 122.5478 -1.0306 0.7167 122.0534 -117.3455 119.0574 -119.6059 0.9952 -120.4864 0.8504 121.4514 -179.8299 -0.0369 -0.2071 179.5859 179.6303 0.0381 0.0058 -179.5864 0.1508 -179.9319 -179.6383 0.279 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 244.16469999999987 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AuxInfo=1/0/N:13,12,15,16,17,18,11,8,7,14,19,10,9,4,5,3,6,1,2/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.2,15.2,18.1,19.1/rA:33O1O1NN2N2NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s1s2;;;s3s7;s4s8s9;s7s8;s7;s8s12;s3;s14;s14;s15;s16;s6s17s18;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284438 0.000000 6.399701 6.397245 0.000000 8.296771 8.571441 2.249452 0.000000 7.023488 7.411085 1.432057 1.291219 0.000000 1.295223 1.296044 5.684141 7.750892 6.527292 0.000000 8.050780 7.481408 2.574960 3.461295 3.488082 7.107875 0.000000 9.639900 9.423310 3.389650 2.556914 3.390470 8.860113 2.290337 0.000000 7.566638 7.199124 1.486730 2.464034 2.420043 6.693727 1.563226 2.462596 0.000000 8.751633 8.626472 2.354728 1.521329 2.319907 8.003420 2.454737 1.557419 1.576404 0.000000 8.728813 8.476418 3.050111 3.067738 3.357967 7.942522 1.556243 1.554965 2.421925 2.411903 0.000000 9.398682 8.605830 3.876386 4.336000 4.693007 8.373984 1.559981 2.456980 2.501019 2.951920 2.421098 0.000000 10.380249 9.834486 4.291311 3.885632 4.648418 9.457449 2.459185 1.558821 2.964359 2.505193 2.416487 1.576433 0.000000 5.027808 5.028017 1.399265 3.549270 2.454654 4.284896 3.384063 4.689618 2.591034 3.736091 4.067268 4.756147 5.470328 0.000000 4.179835 4.808005 2.454663 4.124463 2.844954 3.775053 4.662982 5.714511 3.872307 4.742578 5.064670 6.104252 6.695132 1.428612 0.000000 4.803585 4.177207 2.447664 4.692860 3.760077 3.771497 3.494358 5.312500 3.023036 4.489245 4.581572 4.676178 5.739080 1.426806 2.466972 0.000000 2.780352 3.656066 3.729231 5.522069 4.244499 2.493579 5.697691 7.005575 5.039918 6.068198 6.230161 7.122687 7.888255 2.450519 1.399943 2.833464 0.000000 3.650363 2.774858 3.729001 5.961847 4.908281 2.488125 4.794683 6.686485 4.425778 5.876319 5.849875 5.950150 7.099844 2.454462 2.839191 1.402843 2.464912 0.000000 2.373909 2.374572 4.214270 6.296871 5.091036 1.469874 5.743471 7.415105 5.253730 6.536965 6.556594 7.049553 8.055631 2.815024 2.433978 2.430215 1.416557 1.412974 0.000000 7.404840 6.683801 2.860364 4.257166 3.987821 6.408298 1.100921 3.341696 2.250151 3.446740 2.271798 2.250953 3.451584 3.208421 4.461653 2.992102 5.283353 4.125243 5.136142 0.000000 10.389454 10.334414 4.157150 2.767994 3.804657 9.693638 3.343310 1.099892 3.444056 2.228519 2.276292 3.457694 2.256214 5.491543 6.358211 6.263176 7.696547 7.622702 8.242877 4.349416 0.000000 7.616192 7.035470 2.137030 3.248628 3.179401 6.657623 2.236842 3.271782 1.104415 2.270034 3.403746 2.706103 3.362879 2.895537 4.239350 2.962932 5.260534 4.303144 5.277825 2.735279 4.267254 0.000000 9.414825 9.241165 3.137975 2.127785 3.046944 8.652717 3.281356 2.226249 2.281746 1.102649 3.397054 3.370271 2.724118 4.457827 5.459235 5.129253 6.762825 6.502700 7.201553 4.288919 2.694587 2.513356 0.000000 8.140131 8.147695 2.766318 2.780994 2.818216 7.481400 2.242009 2.241945 2.718147 2.708624 1.103079 3.437243 3.434067 3.679071 4.420555 4.438802 5.600702 5.620536 6.106148 2.691497 2.691225 3.805991 3.793341 0.000000 9.408794 9.068331 4.094031 4.098275 4.414153 8.606121 2.224918 2.224979 3.428317 3.419406 1.103033 2.684828 2.676255 4.986625 5.955878 5.359002 7.035744 6.544170 7.284399 2.682576 2.698859 4.321657 4.316435 1.793814 0.000000 9.847174 8.918626 4.733581 5.287280 5.592403 8.787134 2.201580 3.212734 3.471489 3.973064 2.871532 1.103812 2.229036 5.471007 6.799887 5.239205 7.722239 6.396929 7.540918 2.505786 4.096041 3.690458 4.439871 3.900463 2.711221 0.000000 9.394355 8.443242 4.102974 4.750699 5.051491 8.307345 2.226638 3.235589 2.672363 3.306150 3.389972 1.105401 2.245816 4.870586 6.280809 4.597619 7.224618 5.826216 7.024307 2.745794 4.245572 2.403942 3.457424 4.320893 3.773409 1.778854 0.000000 10.879586 10.312102 4.708339 4.121368 5.001309 9.947057 3.249602 2.226036 3.334407 2.693736 3.390282 2.247196 1.104623 5.924615 7.159862 6.188437 8.371178 7.561508 8.538572 4.256388 2.737743 3.463316 2.443726 4.324182 3.765019 2.985111 2.426879 0.000000 11.227200 10.656902 5.237896 4.721809 5.526933 10.304845 3.200505 2.199067 3.978512 3.474502 2.850795 2.226944 1.104026 6.390999 7.583092 6.637973 8.763791 7.965336 8.924356 4.066177 2.523570 4.429580 3.711028 3.880933 2.681094 2.375876 2.992059 1.779828 0.000000 4.848657 5.782784 2.679940 3.744014 2.475383 4.663435 5.038954 5.664934 4.166161 4.685354 5.146089 6.483663 6.833836 2.178980 1.091815 3.450858 2.172697 3.930840 3.431824 5.017907 6.138840 4.676981 5.390257 4.367603 6.063351 7.234843 6.753613 7.278526 7.695478 0.000000 5.767987 4.826013 2.692256 4.804331 4.118516 4.646276 2.953134 4.951349 2.679026 4.247935 4.296095 3.879882 5.096254 2.192432 3.461278 1.093328 3.926779 2.160304 3.419733 2.441053 5.988108 2.406032 4.809431 4.421251 5.005329 4.400239 3.669664 5.510218 5.981337 4.357912 0.000000 2.436137 3.979446 4.628025 6.194569 4.904625 2.692498 6.687989 7.857011 6.012013 6.916049 7.087351 8.144783 8.837416 3.451239 2.177924 3.926154 1.093082 3.444723 2.170235 6.293956 8.463968 6.276361 7.604786 6.357149 7.878036 8.746034 8.283004 9.323876 9.697529 2.527635 5.019409 0.000000 3.972525 2.428162 4.626288 6.871894 5.891755 2.686157 5.298053 7.350712 5.090528 6.616699 6.491888 6.275966 7.570525 3.455220 3.931868 2.182562 3.445731 1.093069 2.167679 4.523552 8.344122 4.825669 7.193066 6.386891 7.093788 6.603106 6.043433 8.014899 8.399260 5.023610 2.509393 4.330692 0.000000 1.0930236 0.1756109 0.1582890 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= 212 212 212 213 213 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8907 LenP2D= 29512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.30D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -871.569850055674 -871.710602534897 -0.140752479223 -871.883102305843 -0.172499770945 -871.002742183269 0.880360122574 -871.864706199716 -0.861964016447 -871.974550183115 -0.109843983399 -871.974994600614 -0.000444417499 -871.975311636613 -0.000317035999 -871.975381545127 -0.000069908514 -871.975432565941 -0.000051020815 -871.975621237730 -0.000188671789 -871.975621342600 -0.000000104870 -871.975621450229 -0.000000107630 -871.975621846765 -0.000000396536 -871.975621914534 -0.000000067769 -871.975621924084 -0.000000009550 -871.975621925243 -0.000000001159 -871.975621925388 -0.000000000145 -871.975621925415 -0.000000000027 -871.975621925418 -0.000000000004 -871.975621925 20 8.687990599319e+02 -4.829805662480e+03 1.690222509726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.92716029e+00 1.09916566e+00 -3.75534281e-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 8 8 7 7 7 7 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 -0.056458851 -0.075105838 0.026820210 -0.027444663 0.092262688 -0.014052902 0.004913020 0.026885371 -0.004166843 0.063131592 -0.014821818 -0.009903290 -0.059739379 -0.019476763 0.014548366 0.067500993 -0.013180059 -0.010389692 0.001380467 0.001210090 0.000303393 0.000924973 0.000057443 0.000980981 -0.004248257 0.001385166 0.000065876 -0.008264310 0.009517501 -0.000377192 -0.001620038 -0.003006051 -0.003312006 -0.004386839 0.006382811 0.001920775 0.007384610 -0.002396780 0.000569776 0.014700229 -0.006583899 -0.002932042 0.008597989 -0.008169069 0.000010676 0.005899114 -0.000902005 -0.000963779 -0.015311333 -0.003434346 0.003854341 -0.011720274 0.011085035 -0.000173119 0.011558662 -0.003198596 -0.001580237 -0.002331628 0.002090824 0.000469203 0.001374163 -0.002066124 -0.000924985 0.000239058 0.000218343 0.001915896 -0.000706113 -0.001692486 0.003503421 -0.003119505 -0.004205737 -0.000947624 0.002881555 0.004039574 0.000189246 -0.000374885 0.000751201 0.001950774 -0.002300319 0.001071890 -0.003756219 0.001243276 -0.001677932 -0.003588824 0.000899498 -0.000157108 0.002091104 0.001881766 0.001245123 -0.000733223 0.002594368 0.002024463 -0.001187231 0.001044098 0.002206469 -0.000658857 -0.000123037 -0.002359380 0.000454028 0.092262688 0.018718416 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -871.994415776230 -871.994457619078 -0.000041842848 -871.994456220054 0.000001399024 -871.994458318151 -0.000002098097 -871.994458467168 -0.000000149017 -871.994458575293 -0.000000108126 -871.994458582409 -0.000000007116 -871.994458582782 -0.000000000373 -871.994458582977 -0.000000000195 -871.994458583011 -0.000000000035 -871.994458583 10 8.679646768063e+02 -4.803590962657e+03 1.677706539398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787478 -18.787193 -14.199236 -14.100858 -14.086316 -14.055775 -9.987842 -9.976331 -9.967964 -9.960837 -9.940148 -9.937702 -9.937168 -9.935157 -9.932330 -9.930611 -9.920735 -9.919128 -9.916329 -1.095380 -1.019916 -0.939631 -0.877539 -0.829825 -0.809312 -0.738483 -0.725152 -0.709091 -0.687936 -0.662081 -0.653314 -0.601896 -0.584965 -0.565900 -0.550598 -0.529141 -0.517889 -0.504168 -0.486991 -0.480680 -0.463356 -0.457083 -0.454891 -0.436232 -0.422264 -0.415192 -0.410507 -0.405758 -0.400426 -0.384674 -0.374251 -0.367847 -0.352101 -0.337803 -0.333871 -0.332968 -0.322591 -0.318074 -0.314330 -0.305271 -0.298390 -0.280953 -0.261358 -0.252899 -0.246534 -0.240945 -0.226746 -0.211403 -0.128999 -0.096946 -0.064992 -0.031597 0.041012 0.051433 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1.226990 1.242740 1.273466 1.297677 1.321405 1.346767 1.377471 1.412417 1.456978 1.463146 1.481877 1.551644 1.615009 1.758485 22.247409 22.431902 22.535223 22.547291 22.561580 22.572186 22.597006 22.609107 22.629710 22.647555 22.658444 22.698059 22.747906 31.315986 31.358820 31.499027 31.554280 41.460050 41.568219 29.116975 29.117050 22.046912 22.047200 22.043797 22.046097 15.956272 15.957893 15.954449 15.956028 15.954182 15.954349 15.954365 15.957942 15.958154 15.954188 15.958101 15.958137 15.956693 2.487124 1.988442 2.814122 2.004465 1.345773 1.660659 1.854469 1.631109 1.632721 1.562217 1.427130 1.964385 1.504895 1.921198 1.698929 1.606610 1.300652 1.407350 1.339723 1.070870 2.299480 1.064545 1.684710 1.592432 1.819753 1.325749 1.767024 1.511419 1.210937 1.320209 1.478121 1.290918 1.433256 1.172488 1.312001 1.278781 1.334369 1.343346 1.340613 1.388657 1.289504 1.737150 1.444241 1.582137 2.026713 2.369679 2.169071 2.580275 1.743136 2.401261 2.199258 1.426052 1.938673 1.814661 1.632645 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2.876313 2.807954 2.824251 3.189226 3.030914 2.932234 3.730142 3.341691 2.980411 3.093291 3.840675 4.716130 4.087187 5.358233 57.411229 57.421278 57.413001 57.406824 57.415043 57.415463 57.392159 57.415203 57.382846 57.367006 57.378661 57.399720 57.383377 80.099629 80.067786 80.047749 80.064227 105.852022 105.838474 8.679646768063D+02 PT2539.200S 2018-04-14T17:07:26.000+02:00 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 O O N N N N 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 -0.196015 -0.199271 -0.276328 -0.061611 0.012133 0.031516 -0.167295 -0.139630 -0.181710 -0.320416 -0.534350 -0.464753 -0.465667 0.433573 -0.351952 -0.323044 -0.355531 -0.394911 0.358734 0.274627 0.268918 0.266945 0.264364 0.258843 0.240306 0.241730 0.210387 0.214523 0.242695 0.288033 0.258518 0.284746 0.281893 0.00000 -14.05577 -9.98784 -9.97633 -9.96796 -9.96084 -9.94015 -9.93770 -9.93717 -9.93516 -9.93233 -9.93061 -9.92074 -9.91913 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1.64189 0.09618 0.56321 -0.18865 -0.29714 -0.42873 -0.46500 -0.39155 -0.57987 -0.22747 -0.35203 0.02152 -0.36035 0.56548 0.03767 0.89334 -0.04061 -0.51052 0.70000 -0.55845 -0.56674 -0.17556 0.55897 -1.80770 -0.37608 -0.27415 -0.02172 0.31694 -0.01739 -2.52557 0.06835 0.59990 -0.81269 1.04068 -0.24999 -0.74612 -1.38545 -1.98358 1.53918 0.67269 -0.25677 0.06632 2.41165 1.59024 -0.11263 -0.27278 -0.41907 0.06520 -0.07945 0.01008 0.13102 0.12158 -0.00702 -0.04972 -0.03386 -0.00278 0.00255 0.00431 -0.00552 -0.00527 0.07907 -0.02996 -0.05459 -0.05559 0.02857 0.02363 0.01553 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13276 0.85884 0.99007 0.93002 1.19045 1.06036 1.03616 0.36264 0.29400 0.36595 1.13276 0.85884 0.98969 0.92948 1.31480 0.91352 1.05941 0.43099 0.21596 0.37903 1.15932 0.83077 0.83208 0.76392 0.97832 0.89789 1.15948 0.12954 0.11369 0.41056 1.16016 0.82984 0.91994 0.85689 0.90398 1.04597 0.84175 0.04389 0.23582 0.22361 1.16035 0.82964 0.94189 0.84055 0.96277 0.93800 0.84177 0.06006 0.17134 0.25102 1.15966 0.83047 0.89343 0.64698 1.00230 0.94388 0.96391 0.17545 0.06460 0.30166 1.17438 0.81406 0.72611 0.58967 0.89229 0.86518 0.84343 0.15682 0.06200 0.04490 1.17438 0.81410 0.72891 0.57647 0.88148 0.88621 0.83375 0.11701 0.09816 0.02423 1.17438 0.81404 0.73162 0.60097 0.80832 0.86059 0.91853 0.05899 0.06358 0.13417 1.17444 0.81389 0.73747 0.63371 0.88801 0.76592 0.92680 0.08630 0.07229 0.22560 1.17431 0.81418 0.72222 0.65483 0.87247 0.89448 0.89016 0.16761 0.22916 0.11046 1.17432 0.81423 0.72247 0.64343 0.84105 0.89041 0.91656 0.09025 0.15493 0.20685 1.17432 0.81425 0.72278 0.63795 0.88554 0.84028 0.92192 0.15227 0.08610 0.22666 1.17439 0.81408 0.77135 0.31937 0.82704 0.95037 0.79756 -0.07018 -0.17148 0.16918 1.17432 0.81409 0.74849 0.56556 0.90946 0.93683 0.78627 0.02415 0.15860 0.22522 1.17431 0.81412 0.74738 0.54121 0.92739 0.90398 0.80656 0.05810 0.09097 0.25668 1.17439 0.81403 0.75504 0.56953 0.93997 0.92242 0.74935 0.11661 0.09864 0.21293 1.17438 0.81401 0.75399 0.57732 0.91808 0.94672 0.74814 0.10579 0.14036 0.20579 1.17435 0.81404 0.76528 0.35845 0.77979 0.94255 0.86487 -0.06837 -0.22655 0.20095 0.51778 0.21198 0.51529 0.21599 0.51586 0.21272 0.51406 0.21865 0.51368 0.22810 0.51354 0.24713 0.51472 0.24644 0.51546 0.27649 0.51523 0.27098 0.51492 0.24549 0.50954 0.20038 0.51615 0.23189 0.50643 0.20589 0.50660 0.20794 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 O O N N N N 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 -0.221247 -0.224473 -0.275554 -0.061851 0.002630 0.017670 -0.168838 -0.134702 -0.165192 -0.324422 -0.529876 -0.454493 -0.462070 0.418312 -0.342997 -0.320711 -0.352905 -0.384589 0.394644 0.270242 0.268714 0.271418 0.267294 0.258218 0.239328 0.238839 0.208054 0.213790 0.239590 0.290074 0.251964 0.287676 0.285462 0.00000 3.26262029e+00 1.08913397e+00 -3.83021113e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2928 2.7683 -0.9735 8.7966 -141.2643 -115.3701 -107.8917 14.1727 1.7273 -2.1561 -19.7556 6.1386 13.6170 14.1727 1.7273 -2.1561 279.6394 14.6976 29.7149 -21.2266 -5.6921 -6.3878 1.1269 0.7101 16.3764 -0.3975 -8399.8758 -1161.6234 -335.1057 122.4709 256.4475 29.7676 -29.4264 116.6583 -6.8540 -1463.9721 -1184.7301 -243.4028 8.2615 61.8097 -26.1928 0 -871.9944586 9.814E-9 1.231E-4 -14.6877945,4.5639188,10.1238756,10.5370282,1.2841939,-1.6029719 C01 [X(C13H14N4O2)] 3.2626203 1.089134 -0.3830211 @ 0.000065658 -0.000061630 0.000014988 0.000071000 0.000069463 -0.000015698 -0.000218706 0.000256342 -0.000153731 -0.000576172 0.000104544 -0.000250127 0.000671943 -0.000319758 0.000243218 -0.000180966 0.000045491 -0.000004026 0.000081099 0.000052413 -0.000006591 -0.000035308 -0.000026102 -0.000068194 -0.000076609 0.000117913 0.000009395 0.000168814 -0.000110487 0.000234108 0.000006427 0.000006958 -0.000115699 -0.000011272 -0.000077631 -0.000006266 0.000000403 0.000036502 0.000100370 0.000172232 -0.000047270 -0.000123516 -0.000042074 -0.000070183 0.000042026 -0.000065900 0.000064898 0.000011991 0.000063458 0.000001894 -0.000008779 0.000088265 -0.000056524 0.000025742 -0.000127388 0.000037774 0.000015936 -0.000035975 -0.000005791 0.000014439 0.000015853 -0.000012165 -0.000000506 0.000005179 -0.000032152 0.000039593 -0.000030406 -0.000036539 0.000016822 -0.000036701 -0.000051157 0.000017549 0.000026253 0.000038563 0.000045748 -0.000008888 0.000011052 0.000020005 -0.000021221 0.000035745 -0.000048166 0.000027441 -0.000037994 -0.000049154 0.000044614 -0.000002839 0.000009030 -0.000023711 0.000019608 0.000000626 0.000012302 0.000024508 -0.000008152 -0.000020952 -0.000013033 0.000005484 -0.000008691 0.000037588 -0.000008463 244.16469999999987 AuxInfo=1/0/N:13,12,15,16,17,18,11,8,7,14,19,10,9,4,5,3,6,1,2/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.2,15.2,18.1,19.1/rA:33O1O1NN2N2NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s1s2;;;s3s7;s4s8s9;s7s8;s7;s8s12;s3;s14;s14;s15;s16;s6s17s18;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000288295 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H14N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.16469999999987 0 1 AuxInfo=1/0/N:13,12,15,16,17,18,11,8,7,14,19,10,9,4,5,3,6,1,2/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.2,15.2,18.1,19.1/rA:33O1O1NN2N2NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s1s2;;;s3s7;s4s8s9;s7s8;s7;s8s12;s3;s14;s14;s15;s16;s6s17s18;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25631.inp" -scrdir="/scratch/" chk=000288295-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288295 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000730 0.000154 0.056140 0.017379 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.689010e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1385.9253256296 218 512 218 68 68 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 33 33 33 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 0 244.16469999999987 AuxInfo=1/0/N:13,12,15,16,17,18,11,8,7,14,19,10,9,4,5,3,6,1,2/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.2,15.2,18.1,19.1/rA:33O1O1NN2N2NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s1s2;;;s3s7;s4s8s9;s7s8;s7;s8s12;s3;s14;s14;s15;s16;s6s17s18;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284438 0.000000 6.399701 6.397245 0.000000 8.296771 8.571441 2.249453 0.000000 7.023488 7.411086 1.432058 1.291219 0.000000 1.295222 1.296044 5.684142 7.750892 6.527293 0.000000 8.050779 7.481407 2.574960 3.461295 3.488082 7.107875 0.000000 9.639899 9.423310 3.389649 2.556914 3.390470 8.860113 2.290338 0.000000 7.566638 7.199124 1.486729 2.464033 2.420043 6.693728 1.563226 2.462596 0.000000 8.751633 8.626472 2.354729 1.521329 2.319907 8.003421 2.454737 1.557419 1.576403 0.000000 8.728813 8.476418 3.050111 3.067738 3.357967 7.942522 1.556243 1.554965 2.421925 2.411904 0.000000 9.398681 8.605830 3.876385 4.336000 4.693006 8.373984 1.559981 2.456980 2.501019 2.951919 2.421098 0.000000 10.380249 9.834486 4.291311 3.885632 4.648417 9.457449 2.459185 1.558821 2.964359 2.505193 2.416486 1.576433 0.000000 5.027808 5.028017 1.399265 3.549270 2.454654 4.284896 3.384063 4.689618 2.591034 3.736091 4.067269 4.756147 5.470328 0.000000 4.179835 4.808005 2.454663 4.124463 2.844954 3.775054 4.662981 5.714510 3.872306 4.742577 5.064670 6.104251 6.695131 1.428611 0.000000 4.803585 4.177207 2.447664 4.692860 3.760077 3.771498 3.494358 5.312500 3.023037 4.489245 4.581572 4.676178 5.739080 1.426807 2.466972 0.000000 2.780352 3.656066 3.729231 5.522069 4.244499 2.493580 5.697690 7.005575 5.039918 6.068198 6.230161 7.122686 7.888254 2.450519 1.399943 2.833464 0.000000 3.650363 2.774857 3.729001 5.961847 4.908281 2.488125 4.794683 6.686485 4.425779 5.876319 5.849875 5.950150 7.099844 2.454463 2.839191 1.402843 2.464912 0.000000 2.373909 2.374572 4.214269 6.296871 5.091036 1.469875 5.743471 7.415104 5.253730 6.536965 6.556594 7.049552 8.055630 2.815023 2.433978 2.430215 1.416557 1.412973 0.000000 7.404840 6.683800 2.860363 4.257166 3.987821 6.408298 1.100921 3.341696 2.250151 3.446740 2.271798 2.250953 3.451584 3.208421 4.461652 2.992101 5.283352 4.125242 5.136141 0.000000 10.389454 10.334414 4.157150 2.767995 3.804656 9.693639 3.343310 1.099891 3.444055 2.228519 2.276292 3.457694 2.256213 5.491543 6.358211 6.263176 7.696547 7.622702 8.242876 4.349415 0.000000 7.616191 7.035469 2.137030 3.248628 3.179401 6.657623 2.236842 3.271781 1.104415 2.270034 3.403746 2.706103 3.362879 2.895538 4.239350 2.962931 5.260534 4.303144 5.277824 2.735279 4.267253 0.000000 9.414824 9.241165 3.137975 2.127785 3.046944 8.652718 3.281356 2.226249 2.281746 1.102648 3.397054 3.370270 2.724118 4.457827 5.459234 5.129253 6.762825 6.502701 7.201552 4.288919 2.694587 2.513356 0.000000 8.140130 8.147694 2.766317 2.780995 2.818217 7.481400 2.242009 2.241946 2.718147 2.708625 1.103079 3.437243 3.434067 3.679071 4.420554 4.438801 5.600702 5.620536 6.106147 2.691497 2.691226 3.805991 3.793342 0.000000 9.408794 9.068331 4.094030 4.098276 4.414153 8.606122 2.224918 2.224979 3.428317 3.419406 1.103033 2.684828 2.676254 4.986625 5.955877 5.359003 7.035744 6.544170 7.284398 2.682576 2.698859 4.321657 4.316435 1.793814 0.000000 9.847174 8.918627 4.733581 5.287281 5.592403 8.787135 2.201581 3.212735 3.471489 3.973065 2.871532 1.103813 2.229036 5.471008 6.799887 5.239206 7.722240 6.396930 7.540918 2.505787 4.096040 3.690459 4.439871 3.900463 2.711221 0.000000 9.394354 8.443241 4.102974 4.750699 5.051491 8.307345 2.226637 3.235588 2.672363 3.306150 3.389971 1.105401 2.245816 4.870586 6.280808 4.597618 7.224617 5.826216 7.024306 2.745794 4.245572 2.403942 3.457424 4.320893 3.773409 1.778855 0.000000 10.879586 10.312102 4.708339 4.121369 5.001309 9.947058 3.249602 2.226036 3.334407 2.693737 3.390281 2.247196 1.104623 5.924615 7.159861 6.188437 8.371178 7.561508 8.538571 4.256388 2.737743 3.463316 2.443727 4.324182 3.765018 2.985111 2.426879 0.000000 11.227200 10.656902 5.237896 4.721810 5.526933 10.304845 3.200505 2.199067 3.978512 3.474503 2.850794 2.226944 1.104026 6.391000 7.583091 6.637973 8.763790 7.965336 8.924356 4.066177 2.523570 4.429580 3.711028 3.880934 2.681094 2.375876 2.992059 1.779827 0.000000 4.848657 5.782784 2.679940 3.744014 2.475383 4.663436 5.038954 5.664934 4.166161 4.685354 5.146089 6.483662 6.833836 2.178980 1.091815 3.450858 2.172696 3.930839 3.431824 5.017906 6.138840 4.676980 5.390257 4.367603 6.063351 7.234843 6.753612 7.278526 7.695478 0.000000 5.767987 4.826013 2.692256 4.804332 4.118516 4.646276 2.953134 4.951348 2.679027 4.247935 4.296095 3.879882 5.096253 2.192432 3.461278 1.093329 3.926779 2.160305 3.419732 2.441052 5.988108 2.406032 4.809431 4.421251 5.005328 4.400239 3.669664 5.510218 5.981336 4.357912 0.000000 2.436136 3.979446 4.628026 6.194569 4.904626 2.692498 6.687989 7.857011 6.012014 6.916049 7.087352 8.144783 8.837416 3.451239 2.177925 3.926154 1.093082 3.444723 2.170235 6.293956 8.463969 6.276361 7.604786 6.357149 7.878036 8.746035 8.283004 9.323877 9.697529 2.527636 5.019409 0.000000 3.972524 2.428161 4.626288 6.871894 5.891756 2.686156 5.298053 7.350712 5.090529 6.616699 6.491888 6.275966 7.570525 3.455220 3.931867 2.182562 3.445730 1.093069 2.167678 4.523553 8.344123 4.825669 7.193066 6.386891 7.093788 6.603107 6.043433 8.014899 8.399261 5.023610 2.509393 4.330692 0.000000 C13H14N4O2 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 0 244.16469999999987 AuxInfo=1/0/N:13,12,15,16,17,18,11,8,7,14,19,10,9,4,5,3,6,1,2/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.2,15.2,18.1,19.1/rA:33O1O1NN2N2NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s1s2;;;s3s7;s4s8s9;s7s8;s7;s8s12;s3;s14;s14;s15;s16;s6s17s18;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0930236 0.1756109 0.1582890 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= 10153 NPrTT= 52444 LenC2= 8907 LenP2D= 29512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.30D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -871.570146374437 -871.710075564841 -0.139929190404 -871.880820698536 -0.170745133695 -870.804545262937 1.076275435600 -871.853251513626 -1.048706250689 -871.976729368330 -0.123477854704 -871.965533507942 0.011195860388 -871.985216405880 -0.019682897938 -871.994097628027 -0.008881222147 -871.994260908254 -0.000163280228 -871.994282064333 -0.000021156079 -871.994283701603 -0.000001637270 -871.994510513538 -0.000226811935 -871.994510682446 -0.000000168908 -871.994508706374 0.000001976072 -871.994510903747 -0.000002197373 -871.994511030512 -0.000000126765 -871.994511032823 -0.000000002311 -871.994511033448 -0.000000000625 -871.994511033624 -0.000000000176 -871.994511033614 0.000000000010 -871.994511033575 0.000000000039 -871.994511034 22 8.679644214902e+02 -4.803590852841e+03 1.677706594687e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185728. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 1.36D+03 3.32D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 5.83D+02 6.19D+00. 99 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 1.42D+00 1.08D-01. 99 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.78D-03 6.07D-03. 76 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 4.62D-07 6.82D-05. 14 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 6.82D-11 1.26D-06. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.70D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 488 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.312 -17.464 165.556 12.121 10.052 99.613 669.151 -81.987 403.256 44.655 41.287 175.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2394.900S 2018-04-14T17:17:34.000+02:00 -18.78748 -18.78720 -14.19924 -14.10086 -14.08631 -14.05577 -9.98784 -9.97633 -9.96797 -9.96084 -9.94015 -9.93771 -9.93717 -9.93516 -9.93233 -9.93061 -9.92074 -9.91913 -9.91633 -1.09538 -1.01991 -0.93963 -0.87754 -0.82983 -0.80932 -0.73848 -0.72515 -0.70909 -0.68793 -0.66208 -0.65331 -0.60190 -0.58496 -0.56590 -0.55060 -0.52914 -0.51789 -0.50417 -0.48699 -0.48068 -0.46336 -0.45708 -0.45489 -0.43623 -0.42226 -0.41519 -0.41051 -0.40576 -0.40042 -0.38467 -0.37425 -0.36784 -0.35210 -0.33781 -0.33387 -0.33297 -0.32259 -0.31807 -0.31433 -0.30527 -0.29839 -0.28095 -0.26136 -0.25290 -0.24654 -0.24094 -0.22675 -0.21140 -0.12900 -0.09694 -0.06499 -0.03159 0.04101 0.05143 0.05944 0.06960 0.07324 0.07962 0.08864 0.09169 0.09450 0.09773 0.10570 0.11567 0.12290 0.12521 0.13870 0.14070 0.14240 0.14959 0.15206 0.16003 0.16606 0.17195 0.18111 0.18223 0.19345 0.19688 0.20606 0.21301 0.23266 0.23968 0.24613 0.25927 0.26173 0.26386 0.26646 0.27126 0.28454 0.29412 0.30075 0.31128 0.31355 0.32443 0.33133 0.33563 0.33698 0.34666 0.35306 0.35672 0.36083 0.37275 0.38250 0.39035 0.39330 0.39698 0.39918 0.41076 0.41088 0.41477 0.41740 0.43344 0.44905 0.45114 0.45775 0.45943 0.46680 0.47699 0.49103 0.50854 0.51322 0.52687 0.53752 0.54178 0.55037 0.56382 0.59248 0.59851 0.60762 0.61035 0.61920 0.63712 0.64693 0.67042 0.68008 0.69387 0.70790 0.73733 0.73878 0.74632 0.77591 0.81465 0.83125 0.85807 0.88614 0.89410 0.89674 0.90330 0.91843 0.94397 0.95124 0.97241 1.00201 1.00453 1.02764 1.04155 1.05121 1.07291 1.08848 1.09223 1.11702 1.15647 1.17228 1.18431 1.20348 1.22699 1.24276 1.27347 1.29768 1.32142 1.34678 1.37748 1.41243 1.45698 1.46315 1.48189 1.55165 1.61502 1.75848 22.24741 22.43190 22.53522 22.54729 22.56158 22.57218 22.59700 22.60910 22.62971 22.64755 22.65844 22.69806 22.74790 31.31599 31.35882 31.49903 31.55429 41.46005 41.56822 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 O O N N N N 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 -0.221250 -0.224463 -0.275624 -0.061866 0.002625 0.017642 -0.168683 -0.134809 -0.165451 -0.324225 -0.529986 -0.454498 -0.462123 0.418428 -0.343060 -0.320725 -0.352974 -0.384582 0.394732 0.270226 0.268741 0.271465 0.267270 0.258257 0.239352 0.238837 0.208064 0.213820 0.239616 0.290098 0.251992 0.287683 0.285470 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 O O N N N N C C C C C C C C C C C C C -0.221250 -0.224463 -0.275624 -0.061866 0.002625 0.017642 0.101543 0.133932 0.106013 -0.056955 -0.032377 -0.007597 -0.008686 0.418428 -0.052963 -0.068732 -0.065291 -0.099112 0.394732 0.00000 -3.29700594e+00 -1.01503827e+00 -2.76618389e-01 3.23311759e+02 -1.74641863e+01 1.65555741e+02 1.21208097e+01 1.00517778e+01 9.96134266e+01 -13.8805 -1.9228 0.0007 0.0007 0.0009 3.2734 34.2036 50.6712 77.7089 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8992 50.6409 77.7002 84.7009 103.3352 154.1963 206.7100 220.4906 237.9788 271.8948 291.4400 340.3522 360.1235 420.6054 447.1540 462.4392 478.0627 500.5046 517.9339 547.4050 587.8189 623.7287 666.3311 680.9443 733.9150 739.4751 754.5404 788.0895 797.2488 824.5778 834.1506 845.7535 859.7329 862.2687 868.6298 871.6678 886.5603 925.3617 938.5140 959.5414 966.1482 973.4251 980.3633 996.9911 1001.6704 1008.3274 1039.2396 1050.7351 1051.5286 1098.6639 1106.8199 1114.5427 1127.1327 1155.2243 1180.6305 1190.8831 1197.7760 1211.7939 1227.4021 1243.5264 1252.7297 1266.1355 1275.6247 1286.8220 1297.1271 1300.2920 1306.5440 1320.4773 1350.4841 1365.2873 1391.2046 1421.0398 1445.7334 1472.2054 1478.1966 1495.3937 1498.8842 1581.8858 1614.6308 3003.7162 3017.6995 3023.0556 3029.3739 3057.9531 3059.5354 3080.3540 3082.5572 3097.7080 3098.3809 3161.7760 3176.0120 3184.9784 3195.4052 5.4821 7.3666 4.4695 5.2468 5.2242 5.6046 8.0828 5.0057 3.5821 2.8122 5.0806 6.4084 4.0871 3.0380 2.4859 6.5480 4.7599 3.3745 6.2395 4.7875 5.2580 7.1505 4.9184 7.8854 4.8230 5.6128 2.6876 7.7233 1.9806 1.5393 3.0436 3.9627 3.6281 1.5548 2.5321 3.2144 2.9278 3.0662 2.7019 2.2483 1.6650 3.7994 1.3482 2.7996 1.3307 1.5825 1.7699 2.0531 2.1721 3.0014 1.0966 1.2142 1.1942 2.2112 1.4593 1.5970 1.9798 1.2435 3.9931 1.3477 1.4712 1.3099 1.4194 1.5077 1.4384 1.3937 1.5102 1.4820 7.8498 3.6251 7.3051 8.7659 4.2962 1.0790 1.0890 1.1217 3.0899 8.1654 6.3884 1.0596 1.0628 1.0864 1.0605 1.1016 1.0903 1.0939 1.0993 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