Gaussian 09 GINC-KIMIK2072 CBGUSER 000063159 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 290.21149999999983 0 1 AuxInfo=1/0/N:23,19,22,21,20,17,14,18,15,13,12,11,16,8,10,7,6,9,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:42OO1NN2NC3C3C3C3C3C3CC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3;;s2s3s8;s4s8;s7;s1s6;s8;s7;s10;s5s13;s11;s15s16;s11;s14;s17s20;s1;s22;s12;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s21;s22;s22;s5;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8887.inp" -scrdir="/scratch/" chk=000063159.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000063159 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 5 6 7 7 8 8 8 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 20 20 21 22 22 22 23 23 23 12 22 9 6 7 9 6 10 16 38 39 12 11 14 9 10 13 15 17 19 24 25 16 26 20 27 18 28 18 21 29 30 31 32 33 21 34 35 23 36 37 40 41 42 1.4118 1.4247 1.2288 1.397 1.4372 1.4111 1.2976 1.3984 1.4103 1.0113 1.0113 1.5151 1.39 1.3903 1.4781 1.3949 1.3999 1.3997 1.3949 1.4944 1.097 1.093 1.3941 1.0873 1.3949 1.0868 1.3956 1.0875 1.3929 1.3949 1.0868 1.0871 1.0956 1.0949 1.0948 1.3948 1.0861 1.0861 1.5139 1.0957 1.0956 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 7 6 16 16 38 3 3 4 3 3 11 9 9 10 2 2 3 4 4 8 7 7 17 1 1 1 6 6 24 8 8 16 7 7 20 10 10 18 5 5 13 11 11 21 15 15 16 11 11 11 31 31 32 14 14 21 17 17 20 1 1 1 23 23 36 22 22 22 40 40 41 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 7 9 9 10 38 39 39 4 12 12 11 14 14 10 13 13 3 8 8 8 15 15 17 19 19 6 24 25 24 25 25 16 26 26 20 27 27 18 28 28 13 18 18 21 29 29 16 30 30 31 32 33 32 33 33 21 34 34 20 35 35 23 36 37 36 37 37 40 41 42 41 42 42 111.8929 122.111 120.8409 117.0157 118.876 120.0501 120.0377 119.9104 123.9639 120.1979 115.7888 120.531 118.8031 120.6659 118.6617 120.6341 120.6927 126.1916 118.272 115.4704 122.0895 118.9524 118.9471 119.6683 121.4875 118.8442 109.3136 109.4171 110.3006 108.5022 111.3399 107.9214 119.7844 120.707 119.5084 119.6642 120.901 119.4348 120.6096 120.1925 119.1975 120.0275 119.9891 119.9833 120.0053 120.9782 119.0165 119.9828 119.2779 120.7393 111.7708 110.6211 110.6521 107.1427 107.1611 109.3581 120.0026 119.9962 120.0012 119.9938 120.0147 119.9915 109.0084 109.6551 109.6942 109.6938 109.7695 109.0083 110.9572 110.6066 110.587 108.8387 108.8488 106.8892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 12 12 12 7 7 9 9 6 6 9 9 6 6 7 7 10 10 6 6 38 38 39 39 3 3 3 4 4 4 3 3 14 14 3 3 11 11 10 10 13 13 9 9 13 13 9 9 10 10 4 4 8 8 7 7 19 19 7 7 7 17 17 17 8 8 26 26 7 7 27 27 10 10 28 28 5 5 13 13 11 11 29 29 14 14 34 34 1 1 1 36 36 36 37 37 37 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 22 12 12 12 22 22 22 6 6 6 6 7 7 7 7 9 9 9 9 6 6 10 10 16 16 16 16 12 12 12 12 12 12 11 11 11 11 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 19 19 16 16 16 16 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 6 24 25 23 36 37 4 12 4 12 11 14 11 14 2 8 2 8 3 12 8 15 13 18 13 18 1 24 25 1 24 25 17 19 17 19 20 27 20 27 2 3 2 3 4 15 4 15 16 26 16 26 18 28 18 28 21 29 21 29 31 32 33 31 32 33 5 18 5 18 21 34 21 34 16 30 16 30 15 30 15 30 20 35 20 35 17 35 17 35 40 41 42 40 41 42 40 41 42 -179.9973 -61.3068 57.2657 -179.9942 -59.8934 59.7887 174.3775 -8.2903 -3.491 173.8412 -87.9284 92.0526 90.0174 -90.0016 178.871 1.894 0.8975 -176.0795 1.936 -175.5033 1.0699 179.8487 0.2898 -179.7987 179.8094 -0.2791 -87.5383 153.2036 34.5765 90.0045 -29.2536 -147.8808 179.9904 -0.0209 0.0097 179.9985 -179.9945 -0.0524 -0.0135 179.9286 -176.3625 0.8675 2.417 179.647 -2.4149 178.8062 178.8064 0.0275 -178.8094 1.0409 -0.0548 179.7955 -178.8564 0.9152 -0.0387 179.7329 -0.004 -179.9934 -179.993 0.0176 -179.8348 -60.5335 60.8199 0.1541 119.4553 -119.1913 -179.9957 0.0928 0.1522 -179.7593 0.0116 179.9712 -179.9314 0.0282 0.0773 179.9628 -179.6965 0.189 179.9844 0.1006 -0.1041 -179.9879 0.0021 -179.9878 179.9917 0.0018 -0.0059 179.984 -179.9655 0.0244 179.964 -59.1435 59.0719 59.8871 -179.2204 -61.005 -59.8654 61.0271 179.2425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 252 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13542 LenP2D= 42694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.70D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00452 0.00618 0.01141 0.01371 0.01406 0.01453 0.01553 0.01555 0.01559 0.01743 0.01797 0.01800 0.01973 0.02021 0.02048 0.02119 0.02123 0.02130 0.02149 0.02154 0.02157 0.02158 0.02163 0.02170 0.02174 0.02211 0.02283 0.02322 0.02671 0.04429 0.05470 0.05747 0.05757 0.05833 0.07093 0.07188 0.07375 0.07504 0.11160 0.11365 0.13591 0.13931 0.14873 0.15843 0.15986 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16017 0.16026 0.16078 0.16162 0.21579 0.21991 0.22436 0.22519 0.22776 0.23354 0.23812 0.24435 0.24671 0.24970 0.24998 0.25003 0.25009 0.25088 0.25392 0.26153 0.28588 0.30364 0.31033 0.32919 0.33162 0.33643 0.34069 0.34171 0.34178 0.34214 0.34236 0.34270 0.34383 0.34485 0.34521 0.34843 0.35110 0.35138 0.35166 0.35198 0.35265 0.35355 0.35923 0.38514 0.40083 0.41075 0.41973 0.42413 0.42500 0.43121 0.43762 0.43923 0.45489 0.45619 0.45750 0.45758 0.46074 0.46323 0.46480 0.46616 0.46763 0.47865 0.48466 0.50051 0.65512 0.89538 RFO step: Lambda=-1.10200932D-07. 1 2 3 0.00122108 0.00000104 0.00000000 0.00000036 0.00000007 0.00000007 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 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 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 2.78718 2.78434 2.39448 2.68046 2.76201 2.71309 2.50116 2.65070 2.63226 1.91966 1.91924 2.85264 2.68717 2.66601 2.79052 2.70554 2.66828 2.68976 2.67864 2.86326 2.09154 2.10048 2.67690 2.07083 2.66746 2.06518 2.64211 2.06795 2.71369 2.67022 2.07205 2.07307 2.08433 2.08992 2.08957 2.67065 2.06984 2.07091 2.88734 2.10328 2.10316 2.08886 2.08533 2.08605 1.94690 2.11194 2.12811 2.04310 2.06658 2.10686 2.11165 2.06462 2.15556 2.06728 2.06034 2.08694 2.07313 2.12294 2.08616 2.08457 2.11241 2.11294 2.17505 1.99518 2.13446 2.08329 2.06543 2.05032 2.12124 2.11140 1.89423 1.92117 1.91630 1.87568 1.94104 1.91498 2.09853 2.06216 2.12250 2.09150 2.07733 2.11431 2.10736 2.05958 2.11624 2.11448 2.09633 2.07238 2.12008 2.07259 2.09048 2.11026 2.09199 2.08093 1.93899 1.91824 1.95656 1.88924 1.88924 1.86898 2.08768 2.09292 2.10257 2.09377 2.09202 2.09738 1.87410 1.90995 1.91367 1.94044 1.93760 1.88805 1.92736 1.92794 1.92800 1.89575 1.89369 1.89014 3.02896 -1.20591 0.90398 3.11264 -1.06243 1.00581 3.13037 -0.00796 -0.00071 -3.13905 -1.80933 1.35204 1.32225 -1.79957 3.11636 -0.01940 -0.01512 3.13231 0.01491 -3.12993 -0.00756 3.13105 0.00684 -3.13589 3.13688 -0.00585 -1.40218 2.80384 0.70760 1.74249 -0.33468 -2.43092 -3.13669 -0.01821 -0.01545 3.10302 3.13333 -0.01819 0.01194 -3.13958 -3.10998 0.02554 0.02133 -3.12634 -0.01341 3.13113 3.13863 -0.00001 -3.13444 0.00847 -0.00329 3.13962 -3.13666 0.00101 0.00207 3.13974 0.00942 3.14126 -3.10920 0.02265 2.95374 -1.23895 0.83742 -0.21177 1.87872 -2.32809 -3.13827 0.00445 0.00196 -3.13851 -0.00192 -3.13689 -3.13337 0.01484 -0.00086 3.13892 -3.13840 0.00138 3.14029 0.00050 -0.00241 3.14098 0.00006 3.13545 -3.13169 0.00370 -0.00396 -3.13933 3.13098 -0.00440 -3.13678 -1.03934 1.05150 1.05765 -3.12810 -1.03725 -1.04514 1.05230 -3.14004 0.00005 0.00004 -0.00001 -0.00008 -0.00001 -0.00002 0.00002 -0.00007 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00004 -0.00002 -0.00002 0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00000 -0.00006 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00005 0.00004 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 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0.00014 0.00006 -0.00035 -0.00030 -0.00014 -0.00009 0.00025 0.00020 0.00004 -0.00001 0.00013 0.00007 0.00008 0.00002 0.00017 0.00017 0.00011 0.00011 -0.00159 -0.00174 -0.00170 -0.00153 -0.00168 -0.00164 0.00009 0.00002 0.00015 0.00007 0.00003 0.00000 -0.00002 -0.00005 -0.00002 -0.00007 0.00004 -0.00001 -0.00010 -0.00005 -0.00003 0.00002 -0.00005 -0.00007 -0.00005 -0.00007 -0.00006 -0.00004 -0.00003 -0.00001 -0.00058 -0.00047 -0.00052 -0.00041 -0.00030 -0.00035 -0.00059 -0.00048 -0.00052 0.00005 0.00007 0.00005 -0.00008 0.00003 -0.00001 0.00001 -0.00013 -0.00005 0.00001 0.00001 -0.00007 -0.00003 -0.00009 -0.00012 0.00001 0.00004 0.00005 0.00002 -0.00011 -0.00004 0.00003 -0.00009 0.00001 -0.00001 -0.00003 -0.00007 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00006 -0.00003 0.00000 -0.00004 -0.00002 -0.00012 0.00007 0.00000 -0.00009 0.00003 0.00005 0.00007 -0.00013 -0.00005 0.00007 -0.00002 -0.00024 0.00019 0.00005 -0.00006 0.00007 -0.00002 -0.00005 0.00001 0.00004 0.00003 0.00000 -0.00003 -0.00002 -0.00002 0.00003 0.00027 -0.00010 0.00000 -0.00014 -0.00007 0.00003 0.00005 -0.00014 0.00009 -0.00001 -0.00009 0.00010 0.00002 -0.00003 0.00001 0.00006 -0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00002 0.00005 -0.00007 0.00004 -0.00007 0.00010 -0.00010 0.00001 0.00001 -0.00001 0.00006 -0.00005 0.00003 -0.00001 -0.00002 0.00006 -0.00013 -0.00009 -0.00003 0.00009 0.00008 0.00009 0.00009 -0.00018 -0.00001 -0.00005 0.00007 0.00047 0.00041 0.00038 -0.00001 -0.00007 -0.00011 -0.00117 -0.00196 0.00024 -0.00055 0.00119 0.00127 -0.00016 -0.00008 -0.00040 -0.00028 0.00095 0.00108 -0.00028 0.00050 0.00041 0.00031 0.00004 0.00010 -0.00004 0.00002 0.00185 0.00190 0.00199 0.00110 0.00115 0.00124 -0.00021 -0.00030 -0.00029 -0.00038 0.00007 0.00004 0.00016 0.00013 0.00052 0.00039 0.00024 0.00010 -0.00047 -0.00038 -0.00018 -0.00009 0.00032 0.00025 0.00003 -0.00003 0.00017 0.00010 0.00008 0.00001 0.00022 0.00017 0.00031 0.00026 -0.00042 -0.00056 -0.00053 -0.00051 -0.00066 -0.00063 0.00009 0.00004 0.00016 0.00010 0.00005 0.00005 0.00008 0.00008 -0.00001 -0.00007 0.00006 0.00000 -0.00010 -0.00005 -0.00005 0.00001 -0.00003 -0.00007 0.00003 -0.00001 -0.00011 -0.00007 -0.00012 -0.00008 -0.00078 -0.00068 -0.00066 -0.00065 -0.00055 -0.00053 -0.00080 -0.00070 -0.00068 2.78723 2.78441 2.39453 2.68038 2.76204 2.71308 2.50118 2.65057 2.63221 1.91967 1.91924 2.85257 2.68714 2.66592 2.79040 2.70555 2.66831 2.68981 2.67866 2.86315 2.09150 2.10052 2.67681 2.07084 2.66745 2.06515 2.64204 2.06795 2.71373 2.67021 2.07204 2.07307 2.08431 2.08996 2.08956 2.67063 2.06982 2.07090 2.88735 2.10322 2.10313 2.08886 2.08530 2.08603 1.94678 2.11201 2.12811 2.04301 2.06661 2.10691 2.11172 2.06449 2.15551 2.06735 2.06032 2.08670 2.07333 2.12298 2.08610 2.08465 2.11239 2.11289 2.17506 1.99522 2.13449 2.08329 2.06540 2.05030 2.12122 2.11143 1.89450 1.92107 1.91630 1.87554 1.94097 1.91501 2.09858 2.06202 2.12259 2.09149 2.07724 2.11441 2.10738 2.05955 2.11625 2.11454 2.09630 2.07234 2.12004 2.07261 2.09049 2.11028 2.09204 2.08087 1.93903 1.91817 1.95666 1.88914 1.88925 1.86899 2.08766 2.09298 2.10252 2.09380 2.09201 2.09736 1.87416 1.90983 1.91358 1.94042 1.93769 1.88813 1.92745 1.92803 1.92781 1.89574 1.89364 1.89020 3.02943 -1.20550 0.90436 3.11263 -1.06250 1.00571 3.12920 -0.00993 -0.00047 -3.13960 -1.80814 1.35331 1.32209 -1.79964 3.11595 -0.01968 -0.01417 3.13339 0.01462 -3.12943 -0.00716 3.13136 0.00688 -3.13580 3.13684 -0.00583 -1.40033 2.80573 0.70958 1.74360 -0.33353 -2.42968 -3.13690 -0.01851 -0.01574 3.10264 3.13340 -0.01814 0.01210 -3.13945 -3.10946 0.02593 0.02157 -3.12623 -0.01388 3.13075 3.13845 -0.00010 -3.13412 0.00873 -0.00325 3.13959 -3.13649 0.00111 0.00215 3.13975 0.00964 3.14143 -3.10888 0.02291 2.95333 -1.23951 0.83689 -0.21228 1.87807 -2.32872 -3.13818 0.00448 0.00212 -3.13841 -0.00187 -3.13684 -3.13329 0.01493 -0.00088 3.13886 -3.13835 0.00139 3.14019 0.00044 -0.00246 3.14098 0.00003 3.13538 -3.13167 0.00369 -0.00407 -3.13940 3.13086 -0.00447 -3.13756 -1.04002 1.05085 1.05700 -3.12865 -1.03778 -1.04594 1.05160 -3.14072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000016 0.005787 0.001221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.068355e-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 1 1 2 3 3 3 4 4 5 5 5 6 7 7 8 8 8 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 20 20 21 22 22 22 23 23 23 12 22 9 6 7 9 6 10 16 38 39 12 11 14 9 10 13 15 17 19 24 25 16 26 20 27 18 28 18 21 29 30 31 32 33 21 34 35 23 36 37 40 41 42 1.4749 1.4734 1.2671 1.4184 1.4616 1.4357 1.3236 1.4027 1.3929 1.0158 1.0156 1.5096 1.422 1.4108 1.4767 1.4317 1.412 1.4234 1.4175 1.5152 1.1068 1.1115 1.4166 1.0958 1.4116 1.0928 1.3981 1.0943 1.436 1.413 1.0965 1.097 1.103 1.1059 1.1058 1.4132 1.0953 1.0959 1.5279 1.113 1.1129 1.1054 1.1035 1.1039 -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 = -0.0001|-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 = -0.0001|-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 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 12 6 6 7 6 16 16 38 3 3 4 3 3 11 9 9 10 2 2 3 4 4 8 7 7 17 1 1 1 6 6 24 8 8 16 7 7 20 10 10 18 5 5 13 11 11 21 15 15 16 11 11 11 31 31 32 14 14 21 17 17 20 1 1 1 23 23 36 22 22 22 40 40 41 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 7 9 9 10 38 39 39 4 12 12 11 14 14 10 13 13 3 8 8 8 15 15 17 19 19 6 24 25 24 25 25 16 26 26 20 27 27 18 28 28 13 18 18 21 29 29 16 30 30 31 32 33 32 33 33 21 34 34 20 35 35 23 36 37 36 37 37 40 41 42 41 42 42 111.549 121.005 121.9316 117.0608 118.4065 120.7141 120.9886 118.2941 123.5045 118.4466 118.0486 119.5729 118.7818 121.6353 119.5279 119.4372 121.0321 121.0626 124.6211 114.3155 122.2956 119.3637 118.3405 117.4745 121.5379 120.9742 108.5313 110.0751 109.7957 107.4683 111.2136 109.7201 120.2367 118.1532 121.61 119.8342 119.0224 121.1409 120.7428 118.0052 121.2516 121.1508 120.1108 118.7384 121.4714 118.7508 119.7754 120.9089 119.8622 119.2288 111.0958 109.9071 112.1027 108.2457 108.2454 107.0849 119.6151 119.9157 120.4681 119.9643 119.8639 120.1709 107.3778 109.4321 109.6454 111.1793 111.016 108.1771 110.4297 110.463 110.4661 108.6183 108.5004 108.2969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 22 12 12 12 7 7 9 9 6 6 9 9 6 6 7 7 10 10 6 6 38 38 39 39 3 3 3 4 4 4 3 3 14 14 3 3 11 11 10 10 13 13 9 9 13 13 9 9 10 10 4 4 8 8 7 7 19 19 7 7 7 17 17 17 8 8 26 26 7 7 27 27 10 10 28 28 5 5 13 13 11 11 29 29 14 14 34 34 1 1 1 36 36 36 37 37 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 12 12 12 22 22 22 6 6 6 6 7 7 7 7 9 9 9 9 6 6 10 10 16 16 16 16 12 12 12 12 12 12 11 11 11 11 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 19 19 16 16 16 16 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 6 24 25 23 36 37 4 12 4 12 11 14 11 14 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-179.7242 -59.5499 60.2468 60.5988 -179.227 -59.4303 -59.8819 60.2923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.21149999999983 AuxInfo=1/0/N:23,19,22,21,20,17,14,18,15,13,12,11,16,8,10,7,6,9,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:42OO1NN2NC3C3C3C3C3C3CC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3;;s2s3s8;s4s8;s7;s1s6;s8;s7;s10;s5s13;s11;s15s16;s11;s14;s17s20;s1;s22;s12;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s21;s22;s22;s5;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.408680 0.000000 3.209775 2.355654 0.000000 3.102553 4.076701 2.379244 0.000000 8.326329 5.064143 6.133589 5.612495 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4.650798 1.106797 6.142381 4.408403 4.788945 6.745717 5.610271 6.144900 4.943712 5.423559 5.951521 2.771792 4.124718 0.000000 2.126334 4.942330 2.712885 3.270282 8.489059 2.174521 2.606879 4.820130 4.112521 4.452502 3.071455 1.111529 6.213325 3.127385 5.673414 7.135877 3.855390 6.882845 3.628650 3.915325 4.225072 2.631190 4.056554 1.814035 0.000000 6.898762 2.557942 4.089140 4.637492 2.723797 4.845147 5.068557 2.157477 2.673999 3.452925 5.578008 6.332772 1.095835 5.883192 3.930974 2.198798 6.766605 3.463571 5.280078 7.019964 7.407897 8.328924 9.047970 6.884160 6.704810 0.000000 2.651035 3.879694 2.664730 4.260432 8.009682 3.195125 2.163478 4.571111 3.534792 4.838286 3.451369 3.290537 5.696326 1.092845 6.142568 6.835887 3.909127 7.009368 4.726113 2.186852 3.440778 3.550111 3.802925 4.340239 3.457336 5.858053 0.000000 5.605750 5.825680 4.808635 2.637493 4.625429 3.955291 6.241079 3.435729 4.674162 2.164771 7.085537 4.931632 3.929768 6.981136 1.094314 3.465191 8.454101 2.177123 6.816129 8.370550 9.024307 6.849302 7.689453 4.616749 5.809929 5.024883 6.619681 0.000000 6.030835 4.952780 4.655986 6.765075 9.902058 5.565995 3.421428 6.638392 5.272245 7.238115 2.169490 5.505413 7.562731 3.913010 8.610476 8.883650 1.096480 9.334584 2.745647 3.439307 2.176630 6.343905 7.279261 6.365258 4.602210 7.375758 5.005585 9.201067 0.000000 7.672599 6.199052 6.125917 4.602510 2.681948 5.762858 7.570795 3.915336 5.391984 3.445103 8.323371 7.033192 3.445968 8.368801 2.164639 2.191822 9.716481 1.097020 7.884883 9.755685 10.362095 9.040438 9.788024 6.925912 7.817404 4.373073 8.026975 2.512146 10.402446 0.000000 6.079710 4.279199 4.012313 5.673177 8.438270 4.770603 3.468767 5.439003 4.383935 5.966738 2.171483 5.054376 6.275891 4.641461 7.184186 7.443992 2.658761 7.830309 1.102981 4.881826 4.068185 6.699256 7.929018 5.681726 4.275333 6.209157 5.594067 7.771750 2.395552 8.830599 0.000000 5.851418 2.649297 3.061098 4.824416 6.765579 4.093923 2.945331 3.942862 2.910105 4.757213 2.158697 4.886735 4.607285 4.244005 5.952853 5.837455 3.193016 6.406860 1.105938 4.847194 4.422418 6.812743 7.930756 5.592016 4.451337 4.443614 5.015804 6.712242 3.382612 7.434624 1.789833 0.000000 4.909389 3.661951 2.771764 3.970365 7.256778 3.222072 2.830528 4.064299 3.272568 4.330556 2.186146 3.684792 5.077869 4.197553 5.516303 6.121991 3.364051 6.291719 1.105752 4.911557 4.575599 5.735353 7.051313 4.189238 3.148450 5.287595 4.913662 6.027907 3.630460 7.272195 1.789679 1.778856 0.000000 4.367568 5.420392 4.646440 6.560712 10.198900 5.331702 3.434619 6.787824 5.498499 7.203560 3.954222 5.022095 7.834287 2.175858 8.566912 9.099441 3.442866 9.408267 5.468887 1.095310 2.183292 4.496403 4.484664 6.063817 4.685960 7.776459 2.523055 9.054085 4.347919 10.456893 5.957972 5.917673 5.989488 0.000000 5.806291 5.840694 5.369108 7.533787 10.997580 6.223523 3.907661 7.590649 6.152504 8.142973 3.456269 5.904448 8.586300 3.436964 9.566134 9.942748 2.177087 10.365793 4.728682 2.180586 1.095879 5.830187 6.276775 6.889926 5.142656 8.397274 4.353027 10.113710 2.503222 11.452477 4.746961 5.294483 5.496496 2.519406 0.000000 2.121532 6.594146 4.488287 5.067275 10.373729 4.034405 3.956951 6.701303 5.903639 6.316163 4.560904 2.696687 8.088112 3.532062 7.481649 9.021929 4.717719 8.731775 5.590326 3.763592 4.364045 1.113009 2.191370 3.184426 2.408713 8.532435 3.595728 7.502527 5.514194 9.633004 6.092888 6.444300 5.379815 4.001621 4.968394 0.000000 2.124194 7.334756 5.033355 4.715823 10.288918 4.093051 5.004253 6.825560 6.397176 6.080738 5.767797 2.673884 8.216389 4.774245 6.992133 8.906099 6.225422 8.339928 6.542755 5.341576 6.042034 1.112946 2.189259 2.543047 2.928959 8.859923 4.558592 6.759948 7.023645 9.102664 7.140765 7.340345 6.057912 5.578397 6.730819 1.802855 0.000000 8.935536 5.070172 6.394364 6.252952 1.015840 6.851778 7.516202 4.068679 5.059140 4.862966 8.033050 8.358353 2.666191 8.307891 4.560806 2.101814 9.254473 3.376995 7.570159 9.491382 9.920513 10.400756 11.076547 8.704076 8.869145 2.513391 8.155358 5.522428 9.817096 3.695307 8.434413 6.701434 7.433103 10.201750 10.909258 10.741021 10.810233 0.000000 9.167274 6.191464 7.000191 6.228116 1.015617 7.114524 8.299746 4.553278 5.850096 4.849014 8.917315 8.562164 3.369544 9.105206 4.053176 2.104398 10.235637 2.662321 8.413023 10.397541 10.911464 10.617564 11.307743 8.700015 9.208524 3.735860 8.847940 4.778983 10.842389 2.458283 9.307921 7.676347 8.060936 11.102635 11.953130 11.088396 10.872184 1.743979 0.000000 3.391729 8.376765 6.369117 6.578464 11.750983 5.805133 5.981523 8.300023 7.666404 7.793375 6.840005 4.596302 9.623622 5.146775 8.775553 10.427888 6.907044 10.022327 7.991443 5.270649 6.196667 2.176106 1.105376 4.859495 4.745864 10.116037 4.750984 8.654864 7.766209 10.820905 8.565727 8.744730 7.797699 4.989676 6.616939 2.541222 2.534124 12.167828 12.389730 0.000000 2.666997 7.648208 5.667355 5.492124 10.426440 4.966114 5.651564 7.213284 6.817522 6.606953 6.776265 4.040950 8.467155 4.898559 7.449397 9.133424 7.159879 8.654468 7.839841 5.450068 6.584695 2.175123 1.103511 4.256024 4.593637 9.043085 4.204139 7.296406 8.137535 9.388944 8.600825 8.433304 7.553810 5.278466 7.223314 3.107216 2.536308 10.899499 10.998923 1.794007 0.000000 2.672934 6.958732 5.203984 5.804674 10.522751 4.928178 4.766004 7.109140 6.372362 6.834208 5.799039 4.062752 8.356642 3.718653 7.918722 9.258476 5.911705 9.042087 7.077833 3.936113 5.105968 2.175448 1.103889 4.669860 4.287933 8.738064 3.156067 7.994706 6.891352 9.912181 7.765352 7.680769 7.032848 3.592658 5.633557 2.533536 3.106112 10.844841 11.224224 1.792987 1.789180 0.000000 0.4175826 0.1706598 0.1352767 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= 258 258 258 258 258 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13509 LenP2D= 42577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.12D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 259 259 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1010.24865888468 -1010.08650831688 0.162150567801 -1010.50517970577 -0.418671388885 -1010.64968800283 -0.144508297061 -1010.69254857487 -0.042860572040 -1010.69878719018 -0.006238615312 -1010.70037247682 -0.001585286637 -1010.70048725369 -0.000114776878 -1010.70050678127 -0.000019527575 -1010.70048228126 0.000024500010 -1010.70049236953 -0.000010088272 -1010.70048826298 0.000004106548 -1010.70049323489 -0.000004971908 -1010.70049342521 -0.000000190316 -1010.70049342999 -0.000000004785 -1010.70049343019 -0.000000000197 -1010.70049343029 -0.000000000101 -1010.70049343033 -0.000000000035 -1010.70049343 18 1.007164410653e+03 -6.134421628159e+03 2.227278419291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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. -1.17538627e-01 -1.56415216e-01 5.56797421e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010107973 -0.000693022 -0.033816502 0.022369176 0.051187573 -0.022274516 -0.000095233 0.006760134 -0.002689692 -0.018465418 -0.012595566 0.004822624 0.012493963 -0.007119172 0.004515860 0.019188921 -0.012076519 0.005903406 -0.000406022 -0.009392270 -0.009501829 0.008279848 0.007325739 -0.004926189 -0.032518370 -0.028517886 0.014618387 0.006085530 -0.018451646 0.009168469 -0.002703355 0.010569124 0.021583387 -0.009904877 0.016514234 0.016418697 0.007009675 0.008856033 -0.004164121 0.001116022 -0.005807479 -0.012879807 -0.016503359 -0.008892538 0.003935923 -0.029097499 0.025314171 -0.014799872 0.009298415 0.003842624 -0.001977749 0.003631161 -0.023960933 0.012486579 -0.003284770 0.001659011 0.005680651 0.006185297 -0.001519371 -0.010163423 0.010987391 0.005248104 -0.001268036 0.012456151 -0.010261320 -0.003918991 -0.003298163 -0.000155639 -0.005709952 -0.005871478 -0.002338857 0.007534306 0.009696326 0.008875768 0.004554185 0.004789468 0.004610846 -0.001940538 -0.004239550 -0.003569656 -0.001929797 0.003562972 -0.004017169 0.002157048 -0.000504786 0.002786629 0.005787221 -0.005917405 -0.002156844 0.000623567 0.003277530 0.002794224 0.002064642 -0.007800751 0.000033112 0.000626602 -0.005594141 -0.005502949 0.004519890 0.002940815 -0.000907879 -0.005475006 0.005956950 0.003095854 -0.000797768 0.009405462 0.005882905 0.005904696 -0.000526810 -0.006429949 0.010749344 -0.001910656 0.003029496 -0.001739657 -0.004003964 0.000168096 -0.000395414 0.005777191 -0.003902625 0.001289314 -0.004244918 -0.004467781 -0.000552698 0.002491234 0.004183396 -0.004023243 0.051187573 0.011074127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1010.72217864634 -1010.72225334004 -0.000074693705 -1010.72224911655 0.000004223489 -1010.72225414620 -0.000005029646 -1010.72225420334 -0.000000057145 -1010.72225423899 -0.000000035648 -1010.72225424053 -0.000000001535 -1010.72225424064 -0.000000000112 -1010.72225424069 -0.000000000049 -1010.72225424067 0.000000000015 -1010.72225424 10 1.005745664601e+03 -6.109934728924e+03 2.216039814002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.760059 -18.730265 -14.056153 -14.016640 -13.993760 -9.999932 -9.978477 -9.960385 -9.947436 -9.943933 -9.940902 -9.936428 -9.920195 -9.919064 -9.912941 -9.908478 -9.907138 -9.904850 -9.904525 -9.903835 -9.903181 -9.888280 -9.885019 -0.950944 -0.928586 -0.895060 -0.850068 -0.835059 -0.773807 -0.764236 -0.705055 -0.701111 -0.694189 -0.673926 -0.670440 -0.632077 -0.621882 -0.596617 -0.568956 -0.551887 -0.548208 -0.543233 -0.533399 -0.502702 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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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|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 1.13244 0.85932 0.94713 0.92841 1.06656 1.24839 1.08100 0.26889 0.39939 0.34368 1.13251 0.85917 0.97111 0.86687 1.31070 1.03105 1.03679 0.43331 0.24133 0.36524 1.15924 0.83086 0.81904 0.80032 0.97220 0.99397 1.10584 0.14464 0.13213 0.39081 1.15973 0.83028 0.88579 0.74541 0.92254 1.10463 0.91136 -0.13074 0.29066 0.29321 1.15902 0.83141 0.81065 0.75834 0.95932 1.01007 1.18697 0.19952 0.26972 0.51472 1.17441 0.81405 0.77633 0.30998 0.92654 0.81500 0.79920 -0.01857 0.12818 0.18770 1.17434 0.81388 0.75650 0.39163 0.79424 0.87305 0.91066 -0.07139 0.03884 0.00919 1.17430 0.81377 0.75019 0.46671 0.90991 0.90129 0.81434 -0.05690 -0.17241 0.17028 1.17449 0.81382 0.78447 0.25031 0.88400 0.84912 0.76650 0.13292 0.07583 0.16615 1.17431 0.81388 0.75776 0.39843 0.89177 0.88654 0.82154 -0.03726 0.08088 0.20509 1.17442 0.81386 0.75855 0.40342 0.89327 0.82289 0.85522 -0.06346 0.01885 -0.02774 1.17436 0.81407 0.74192 0.66541 0.89357 0.91816 0.79717 0.10271 0.18385 0.09254 1.17427 0.81404 0.74058 0.58838 0.89750 0.92541 0.82139 0.14113 0.20579 0.24346 1.17440 0.81399 0.75921 0.52231 0.89579 0.84689 0.86989 0.06460 0.18291 0.17341 1.17439 0.81400 0.75460 0.55048 0.91216 0.92250 0.77609 0.03145 0.18325 0.21908 1.17443 0.81406 0.76772 0.31957 0.87112 0.89528 0.79222 -0.12665 -0.17395 0.13205 1.17439 0.81405 0.75175 0.55535 0.88991 0.84369 0.87995 0.09584 0.22359 0.17507 1.17434 0.81411 0.74764 0.54661 0.93605 0.88152 0.80727 0.19467 0.07414 0.23349 1.17417 0.81427 0.72097 0.74176 0.92340 0.92418 0.89135 0.22973 0.22923 0.18224 1.17440 0.81415 0.75319 0.53572 0.89597 0.83298 0.88229 0.08187 0.12915 0.15548 1.17442 0.81414 0.75590 0.53696 0.91042 0.82878 0.86242 0.15307 0.14073 0.05947 1.17444 0.81424 0.74755 0.59277 0.75607 0.89996 0.91921 0.06054 0.12492 0.09806 1.17423 0.81434 0.72688 0.68294 0.91901 0.92105 0.87585 0.20730 0.21961 0.14298 0.51120 0.25200 0.51116 0.27805 0.50869 0.22484 0.51184 0.21702 0.51247 0.23139 0.51620 0.25152 0.51463 0.26299 0.51165 0.26591 0.50416 0.21791 0.50860 0.26375 0.51572 0.25397 0.51593 0.25830 0.51434 0.29187 0.51542 0.29297 0.49408 0.19067 0.49524 0.19578 0.50821 0.28795 0.50848 0.25954 0.50916 0.26516 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 O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.275205 -0.248086 -0.349048 -0.012885 -0.699751 0.087173 0.309057 0.228508 0.102389 0.007057 0.350711 -0.383750 -0.551950 -0.303404 -0.338009 0.534152 -0.403576 -0.409846 -0.831296 -0.255193 -0.236326 -0.187757 -0.684199 0.236801 0.210796 0.266470 0.271143 0.256135 0.232278 0.222380 0.222437 0.277933 0.227655 0.230317 0.225777 0.193789 0.191607 0.315250 0.308977 0.203840 0.231974 0.225672 0.00000 -4.42472239e-01 -1.79680109e-01 5.24687401e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1247 -0.4567 1.3336 1.8033 -85.8279 -135.4852 -133.7773 -7.5438 4.6191 1.8515 32.5356 -17.1218 -15.4138 -7.5438 4.6191 1.8515 -221.4450 17.1582 -14.5937 5.1195 39.8909 -41.9776 15.5466 12.7350 13.7833 20.2551 -5303.3167 -2766.8045 -769.6607 10.5066 179.7431 81.5852 -43.4478 66.6865 -49.9706 -1419.4331 -1370.2494 -582.4401 -112.4601 87.9942 49.1016 0 -1010.7222542 4.394E-9 2.742E-5 24.1894269,-12.7296179,-11.459809,-5.6086411,3.4342226,1.3765386 C01 [X(C18H19N3O2)] -0.4424722 -0.1796801 0.5246874 @ 0.000004435 0.000004061 -0.000044872 -0.000006157 -0.000006942 0.000021839 -0.000013318 -0.000089357 -0.000019188 -0.000066918 0.000019367 -0.000030715 0.000000410 -0.000012582 0.000002898 0.000050277 0.000122118 0.000071623 0.000027448 0.000004304 -0.000012844 0.000030381 0.000012308 -0.000011142 0.000012243 -0.000027708 0.000006264 0.000077733 -0.000002708 0.000013564 -0.000048743 -0.000018583 0.000002980 -0.000049764 -0.000011785 -0.000001595 -0.000094380 -0.000031810 0.000003169 -0.000010500 0.000022111 0.000026418 -0.000045871 0.000000419 -0.000001397 0.000077998 0.000038635 -0.000004119 -0.000001885 0.000015722 0.000023784 0.000013987 -0.000036313 0.000012665 0.000017622 -0.000038290 -0.000013820 0.000004048 0.000003644 0.000007703 -0.000003989 -0.000008373 -0.000010011 0.000070030 -0.000024407 0.000043230 -0.000000415 -0.000013345 0.000005822 -0.000000547 0.000002917 -0.000032117 -0.000003814 0.000007163 -0.000006188 0.000009043 -0.000002311 0.000006269 0.000002808 0.000013525 0.000006878 -0.000001949 0.000000414 -0.000007039 0.000002633 -0.000009346 0.000001253 0.000003159 0.000003518 -0.000006773 -0.000018378 -0.000006108 0.000002337 0.000004421 0.000017527 0.000003117 0.000007134 0.000003094 0.000005817 -0.000000450 0.000013521 0.000009255 -0.000006323 0.000000026 0.000006216 -0.000026467 -0.000008923 -0.000030814 -0.000017385 0.000014691 -0.000027761 -0.000010668 -0.000000358 0.000001441 -0.000003974 0.000005877 -0.000003660 -0.000000003 0.000009745 -0.000020849 0.000017441 0.000009185 -0.000006030 -0.000001356 0.000005356 0.000006392 290.21149999999983 AuxInfo=1/0/N:23,19,22,21,20,17,14,18,15,13,12,11,16,8,10,7,6,9,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:42OO1NN2NC3C3C3C3C3C3CC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3;;s2s3s8;s4s8;s7;s1s6;s8;s7;s10;s5s13;s11;s15s16;s11;s14;s17s20;s1;s22;s12;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s21;s22;s22;s5;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000063159 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.21149999999983 0 1 AuxInfo=1/0/N:23,19,22,21,20,17,14,18,15,13,12,11,16,8,10,7,6,9,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:42OO1NN2NC3C3C3C3C3C3CC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3;;s2s3s8;s4s8;s7;s1s6;s8;s7;s10;s5s13;s11;s15s16;s11;s14;s17s20;s1;s22;s12;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s21;s22;s22;s5;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9653.inp" -scrdir="/scratch/" chk=000063159-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 000063159 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000143 0.000048 0.078015 0.026334 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.003485e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1877.4270006625 268 628 268 82 82 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 42 42 42 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 0 290.21149999999983 AuxInfo=1/0/N:23,19,22,21,20,17,14,18,15,13,12,11,16,8,10,7,6,9,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:42OO1NN2NC3C3C3C3C3C3CC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3;;s2s3s8;s4s8;s7;s1s6;s8;s7;s10;s5s13;s11;s15s16;s11;s14;s17s20;s1;s22;s12;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s21;s22;s22;s5;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.363557 0.000000 3.157417 2.354591 0.000000 3.262181 4.176249 2.415870 0.000000 8.502059 5.205149 6.162001 5.658512 0.000000 2.422677 3.647416 1.418441 1.323558 6.415429 0.000000 3.277033 2.762955 1.461594 3.738140 7.408548 2.506807 0.000000 4.969578 2.431515 2.446992 2.482600 3.732231 2.797676 3.787457 0.000000 4.452230 1.267102 1.435705 2.910669 4.941814 2.495480 2.471193 1.476682 0.000000 4.459804 3.695758 2.774362 1.402691 4.256204 2.342167 4.235647 1.431711 2.512833 0.000000 4.374726 3.195806 2.491944 4.652221 8.003525 3.477597 1.421988 4.549764 3.212341 5.092058 0.000000 1.474914 4.870288 2.516072 2.430956 7.898839 1.509554 2.891367 4.307155 3.856499 3.725326 3.725306 0.000000 6.335473 2.896673 3.750842 3.768491 2.447096 4.208955 4.962235 1.411990 2.494754 2.475444 5.599581 5.718460 0.000000 3.035863 3.598373 2.472287 4.481625 8.219699 3.255788 1.410792 4.675374 3.418641 5.066151 2.473228 3.303118 5.812203 0.000000 5.561407 4.879399 4.197718 2.439570 3.731159 3.638245 5.658948 2.451637 3.804955 1.423361 6.483171 4.869545 2.835628 6.454555 0.000000 7.149408 4.311911 4.898953 4.265883 1.392932 5.045876 6.220383 2.452507 3.798417 2.863407 6.888344 6.518743 1.416552 7.052601 2.465694 0.000000 5.063988 4.267513 3.770889 5.954343 9.296887 4.707252 2.427165 5.895270 4.494075 6.464991 1.417477 4.663850 6.895900 2.816551 7.869500 8.225400 0.000000 6.794920 5.121999 5.058398 3.723178 2.451407 4.794346 6.494118 2.818328 4.294978 2.452621 7.250095 6.138416 2.454570 7.309934 1.398146 1.436022 8.636616 0.000000 5.262006 3.310723 2.936021 4.676925 7.533895 3.775231 2.563538 4.380033 3.298618 4.930216 1.515171 4.249821 5.287326 3.865153 6.192958 6.482283 2.552575 6.857376 0.000000 3.992906 4.580944 3.769825 5.830118 9.481716 4.557651 2.442184 5.996241 4.649721 6.449387 2.858949 4.350579 7.070301 1.411559 7.848973 8.363183 2.447179 8.687796 4.373733 0.000000 4.915231 4.859767 4.273237 6.455390 9.967657 5.152217 2.811807 6.511993 5.086711 7.047105 2.469255 4.933265 7.542118 2.441595 8.470285 8.883347 1.413022 9.277186 3.857947 1.413246 0.000000 1.473411 6.635531 4.440581 4.586319 9.963413 3.748873 4.230785 6.407496 5.808338 5.864137 5.088934 2.437765 7.787085 3.793136 6.917901 8.602846 5.465580 8.197558 6.058017 4.315252 5.134370 0.000000 2.418722 7.386984 5.393101 5.595498 10.664115 4.835965 5.122066 7.243507 6.646783 6.760348 6.115720 3.757052 8.549747 4.310030 7.756140 9.350595 6.342166 8.973899 7.255623 4.662149 5.707153 1.527913 0.000000 2.126274 5.710762 3.390025 2.494298 8.137519 2.122924 3.940646 4.765399 4.599800 3.887729 4.650798 1.106797 6.142381 4.408402 4.788945 6.745716 5.610270 6.144900 4.943712 5.423558 5.951521 2.771792 4.124718 0.000000 2.126335 4.942330 2.712885 3.270282 8.489059 2.174521 2.606880 4.820130 4.112522 4.452502 3.071455 1.111529 6.213326 3.127386 5.673414 7.135877 3.855390 6.882845 3.628651 3.915325 4.225073 2.631190 4.056554 1.814034 0.000000 6.898762 2.557942 4.089140 4.637492 2.723797 4.845147 5.068557 2.157477 2.673998 3.452925 5.578007 6.332772 1.095836 5.883191 3.930975 2.198798 6.766604 3.463572 5.280078 7.019964 7.407896 8.328924 9.047970 6.884160 6.704810 0.000000 2.651035 3.879694 2.664730 4.260432 8.009682 3.195125 2.163478 4.571112 3.534792 4.838286 3.451368 3.290537 5.696327 1.092845 6.142567 6.835887 3.909127 7.009368 4.726113 2.186851 3.440778 3.550112 3.802924 4.340238 3.457337 5.858053 0.000000 5.605750 5.825680 4.808635 2.637493 4.625429 3.955290 6.241079 3.435728 4.674162 2.164771 7.085536 4.931632 3.929768 6.981135 1.094314 3.465191 8.454100 2.177123 6.816129 8.370549 9.024307 6.849301 7.689453 4.616749 5.809929 5.024883 6.619681 0.000000 6.030835 4.952780 4.655986 6.765075 9.902057 5.565996 3.421428 6.638392 5.272246 7.238115 2.169490 5.505413 7.562731 3.913011 8.610476 8.883650 1.096481 9.334584 2.745646 3.439308 2.176631 6.343906 7.279261 6.365258 4.602211 7.375758 5.005585 9.201067 0.000000 7.672599 6.199052 6.125918 4.602510 2.681948 5.762858 7.570796 3.915336 5.391984 3.445103 8.323371 7.033193 3.445968 8.368801 2.164639 2.191823 9.716481 1.097020 7.884884 9.755685 10.362095 9.040439 9.788024 6.925912 7.817404 4.373074 8.026976 2.512146 10.402447 0.000000 6.079710 4.279198 4.012313 5.673177 8.438269 4.770603 3.468767 5.439003 4.383935 5.966737 2.171484 5.054376 6.275890 4.641461 7.184185 7.443991 2.658761 7.830309 1.102980 4.881826 4.068186 6.699256 7.929018 5.681726 4.275333 6.209156 5.594067 7.771750 2.395553 8.830599 0.000000 5.851418 2.649297 3.061098 4.824416 6.765578 4.093923 2.945331 3.942862 2.910105 4.757212 2.158697 4.886735 4.607285 4.244005 5.952853 5.837454 3.193016 6.406860 1.105938 4.847194 4.422419 6.812744 7.930756 5.592016 4.451337 4.443614 5.015804 6.712241 3.382612 7.434624 1.789833 0.000000 4.909389 3.661951 2.771765 3.970365 7.256778 3.222073 2.830528 4.064299 3.272568 4.330557 2.186146 3.684793 5.077869 4.197553 5.516303 6.121990 3.364051 6.291719 1.105752 4.911557 4.575599 5.735353 7.051313 4.189238 3.148450 5.287595 4.913662 6.027907 3.630460 7.272195 1.789678 1.778856 0.000000 4.367568 5.420391 4.646440 6.560711 10.198899 5.331701 3.434618 6.787824 5.498499 7.203560 3.954222 5.022094 7.834287 2.175858 8.566911 9.099440 3.442866 9.408267 5.468887 1.095310 2.183292 4.496403 4.484663 6.063816 4.685960 7.776458 2.523054 9.054084 4.347919 10.456893 5.957972 5.917673 5.989488 0.000000 5.806291 5.840694 5.369108 7.533787 10.997580 6.223524 3.907661 7.590650 6.152505 8.142973 3.456270 5.904447 8.586301 3.436965 9.566134 9.942748 2.177087 10.365794 4.728682 2.180587 1.095880 5.830187 6.276775 6.889926 5.142656 8.397274 4.353027 10.113710 2.503223 11.452478 4.746961 5.294484 5.496496 2.519406 0.000000 2.121532 6.594145 4.488287 5.067275 10.373729 4.034405 3.956951 6.701304 5.903639 6.316163 4.560904 2.696686 8.088113 3.532062 7.481648 9.021928 4.717719 8.731776 5.590326 3.763592 4.364045 1.113009 2.191370 3.184426 2.408713 8.532435 3.595728 7.502527 5.514195 9.633005 6.092887 6.444300 5.379815 4.001620 4.968393 0.000000 2.124195 7.334756 5.033355 4.715823 10.288919 4.093052 5.004254 6.825561 6.397177 6.080739 5.767798 2.673884 8.216390 4.774245 6.992133 8.906100 6.225423 8.339929 6.542756 5.341576 6.042034 1.112946 2.189259 2.543048 2.928959 8.859924 4.558592 6.759948 7.023646 9.102664 7.140766 7.340346 6.057913 5.578397 6.730819 1.802856 0.000000 8.935535 5.070172 6.394364 6.252952 1.015840 6.851777 7.516201 4.068678 5.059139 4.862965 8.033049 8.358353 2.666190 8.307890 4.560806 2.101814 9.254472 3.376995 7.570159 9.491381 9.920513 10.400756 11.076546 8.704075 8.869145 2.513391 8.155357 5.522427 9.817095 3.695306 8.434412 6.701434 7.433103 10.201749 10.909258 10.741020 10.810232 0.000000 9.167273 6.191464 7.000191 6.228115 1.015618 7.114523 8.299746 4.553278 5.850095 4.849014 8.917314 8.562164 3.369544 9.105206 4.053176 2.104398 10.235637 2.662320 8.413023 10.397541 10.911464 10.617564 11.307742 8.700015 9.208524 3.735860 8.847940 4.778982 10.842389 2.458283 9.307920 7.676347 8.060935 11.102634 11.953130 11.088396 10.872184 1.743979 0.000000 3.391730 8.376765 6.369117 6.578464 11.750982 5.805133 5.981523 8.300024 7.666405 7.793375 6.840005 4.596302 9.623622 5.146775 8.775552 10.427887 6.907044 10.022327 7.991443 5.270649 6.196667 2.176106 1.105377 4.859495 4.745865 10.116037 4.750984 8.654864 7.766210 10.820905 8.565727 8.744730 7.797700 4.989675 6.616939 2.541222 2.534124 12.167828 12.389730 0.000000 2.666998 7.648208 5.667354 5.492123 10.426440 4.966113 5.651564 7.213284 6.817522 6.606953 6.776265 4.040950 8.467155 4.898560 7.449396 9.133423 7.159879 8.654468 7.839841 5.450068 6.584695 2.175124 1.103511 4.256023 4.593637 9.043085 4.204139 7.296406 8.137536 9.388944 8.600825 8.433304 7.553810 5.278466 7.223314 3.107217 2.536308 10.899499 10.998923 1.794007 0.000000 2.672934 6.958732 5.203983 5.804673 10.522751 4.928178 4.766004 7.109141 6.372362 6.834208 5.799039 4.062752 8.356642 3.718653 7.918721 9.258475 5.911705 9.042087 7.077833 3.936113 5.105968 2.175447 1.103889 4.669860 4.287933 8.738064 3.156066 7.994705 6.891352 9.912181 7.765352 7.680769 7.032848 3.592658 5.633557 2.533536 3.106112 10.844840 11.224224 1.792987 1.789180 0.000000 C18H19N3O2 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 0 290.21149999999983 AuxInfo=1/0/N:23,19,22,21,20,17,14,18,15,13,12,11,16,8,10,7,6,9,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:42OO1NN2NC3C3C3C3C3C3CC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3;;s2s3s8;s4s8;s7;s1s6;s8;s7;s10;s5s13;s11;s15s16;s11;s14;s17s20;s1;s22;s12;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s21;s22;s22;s5;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4175826 0.1706599 0.1352767 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= 15576 NPrTT= 79941 LenC2= 13509 LenP2D= 42577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.12D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 259 259 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1010.29383963787 -1010.39825447120 -0.104414833335 -1010.45548333954 -0.057228868339 -1010.00580072476 0.449682614781 -1010.69739029831 -0.691589573552 -1010.71402636331 -0.016636064999 -1010.72152153111 -0.007495167796 -1010.72223339851 -0.000711867405 -1010.72227841699 -0.000045018475 -1010.72228842116 -0.000010004178 -1010.72226342619 0.000024994978 -1010.72227350753 -0.000010081347 -1010.72226820777 0.000005299762 -1010.72227458299 -0.000006375220 -1010.72227485540 -0.000000272407 -1010.72227486371 -0.000000008313 -1010.72227486397 -0.000000000255 -1010.72227486404 -0.000000000073 -1010.72227486406 -0.000000000023 -1010.72227486 19 1.005745531900e+03 -6.109934487337e+03 2.216039679911e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237766 IEndB= 237766 NGot= 402653184 MDV= 402504151 LenX= 402504151 LenY= 402431886 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652492 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= 760000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 8.64D+02 2.19D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 2.52D+02 2.57D+00. 126 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 7.31D-01 1.04D-01. 126 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 4.12D-04 2.96D-03. 90 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 6.07D-08 1.64D-05. 12 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 7.28D-12 3.12D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 2.95D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 609 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.618 14.394 214.358 1.912 8.876 151.965 628.930 32.965 447.660 -1.691 47.976 293.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6720.300S Fri Jun 2 19:22:28 2017 -18.76005 -18.73026 -14.05615 -14.01664 -13.99377 -9.99993 -9.97848 -9.96039 -9.94744 -9.94392 -9.94090 -9.93645 -9.92019 -9.91908 -9.91295 -9.90849 -9.90714 -9.90484 -9.90452 -9.90384 -9.90319 -9.88828 -9.88502 -0.95094 -0.92858 -0.89506 -0.85007 -0.83506 -0.77380 -0.76424 -0.70506 -0.70111 -0.69419 -0.67393 -0.67044 -0.63208 -0.62188 -0.59662 -0.56896 -0.55189 -0.54821 -0.54323 -0.53340 -0.50271 -0.49505 -0.47744 -0.46963 -0.44201 -0.43184 -0.42760 -0.42272 -0.41946 -0.40820 -0.39346 -0.38454 -0.38271 -0.38042 -0.37568 -0.36919 -0.36514 -0.35171 -0.35117 -0.34323 -0.34279 -0.33762 -0.32872 -0.31964 -0.31610 -0.31095 -0.30940 -0.30754 -0.30556 -0.27987 -0.26740 -0.23399 -0.22924 -0.22270 -0.21969 -0.20874 -0.20463 -0.20019 -0.17316 -0.07019 -0.06094 -0.04019 -0.03302 -0.00575 0.02948 0.05207 0.07920 0.08028 0.09162 0.09406 0.09555 0.09905 0.10410 0.10643 0.11998 0.13088 0.13334 0.13669 0.14100 0.14588 0.14913 0.15557 0.15853 0.16184 0.16240 0.16505 0.17406 0.17445 0.18137 0.18267 0.18615 0.18844 0.19614 0.20393 0.20616 0.22145 0.22297 0.22681 0.23810 0.25446 0.25818 0.25952 0.26699 0.26849 0.27443 0.27796 0.27948 0.28291 0.28581 0.29515 0.30439 0.30755 0.31529 0.31941 0.32508 0.32991 0.33522 0.33921 0.34300 0.35033 0.35627 0.36155 0.36897 0.37274 0.37446 0.37757 0.38460 0.39079 0.39323 0.39889 0.40784 0.41211 0.41860 0.41939 0.42425 0.43163 0.43430 0.43840 0.44531 0.44956 0.45516 0.46722 0.47338 0.48633 0.49226 0.50094 0.50625 0.51490 0.52047 0.53347 0.53668 0.54543 0.55369 0.57520 0.57784 0.60552 0.61851 0.62236 0.62888 0.63609 0.65126 0.65687 0.66443 0.68550 0.69337 0.70801 0.72261 0.73251 0.74412 0.76134 0.77736 0.79255 0.80868 0.82475 0.84487 0.85961 0.87041 0.89029 0.89210 0.90502 0.91880 0.92939 0.93992 0.95095 0.95835 0.96828 0.98426 0.98854 0.99273 1.00522 1.01393 1.03547 1.04502 1.04617 1.04984 1.08172 1.08578 1.09961 1.10569 1.13128 1.13519 1.14460 1.15247 1.16639 1.17762 1.19145 1.20114 1.22831 1.23132 1.25357 1.28798 1.31420 1.32168 1.35200 1.38720 1.41064 1.45495 1.48774 1.51264 1.56330 1.76518 1.78491 22.28835 22.37435 22.46369 22.51621 22.52170 22.55626 22.57666 22.58499 22.60573 22.62696 22.64263 22.64699 22.67023 22.68288 22.69149 22.72284 22.78777 22.79057 31.48508 31.55232 31.57028 41.53863 41.59629 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 O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.275248 -0.248071 -0.348780 -0.012755 -0.699782 0.086721 0.309117 0.228728 0.102254 0.006879 0.350542 -0.383583 -0.552147 -0.303188 -0.338003 0.534214 -0.403623 -0.409704 -0.831310 -0.255225 -0.236348 -0.187675 -0.684287 0.236782 0.210754 0.266515 0.271091 0.256150 0.232268 0.222370 0.222460 0.277957 0.227659 0.230334 0.225788 0.193775 0.191603 0.315251 0.308983 0.203851 0.231990 0.225691 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 O O N N N C C C C C C C C C C C C C C C C C C -0.275248 -0.248071 -0.348780 -0.012755 -0.075548 0.086721 0.309117 0.228728 0.102254 0.006879 0.350542 0.063954 -0.285631 -0.032096 -0.081854 0.534214 -0.171355 -0.187333 -0.103234 -0.024891 -0.010560 0.197703 -0.022754 0.00000 4.33698817e-01 1.92862351e-01 5.27037543e-01 3.52618353e+02 1.43938431e+01 2.14358118e+02 1.91212974e+00 8.87618247e+00 1.51965345e+02 -6.7270 -0.0007 0.0003 0.0003 1.0468 8.7121 27.1546 36.9761 41.9460 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0787 36.8618 41.9350 49.2513 65.1085 71.3090 99.3483 137.3828 141.4416 147.5084 162.4521 178.4903 210.3377 213.7254 230.3883 236.1733 252.2524 303.6998 321.7662 334.2989 365.9534 376.8021 381.0685 405.6814 423.2206 434.5918 456.3962 466.3283 482.0652 514.7246 533.0509 544.4146 565.0834 586.3308 610.6028 640.8950 680.3957 700.7320 710.1425 719.4447 749.0419 776.5039 790.0023 798.9906 817.8190 836.0537 844.2249 852.9824 866.1440 904.2889 924.9540 943.3364 965.0656 966.5747 984.9003 986.6440 997.1937 1007.7219 1034.9094 1044.8965 1046.9195 1055.9168 1078.5541 1114.5539 1118.1821 1130.8936 1135.9618 1173.7408 1182.3600 1193.4007 1211.6902 1230.6334 1252.6101 1255.6156 1282.4700 1289.2506 1305.5785 1336.9437 1339.5275 1374.6254 1388.9003 1396.4942 1403.5948 1405.3116 1433.9696 1454.2652 1458.8443 1462.8242 1463.9519 1478.1367 1479.4113 1486.3223 1489.7365 1494.1522 1550.7864 1560.6879 1590.0721 1605.6187 1613.6309 1636.3964 1647.6687 2920.8503 2947.4644 2969.6224 2978.5187 2993.3648 3025.9586 3058.6828 3088.5727 3090.6596 3100.4229 3121.7347 3123.6659 3136.8082 3141.1001 3156.2702 3165.6013 3179.6283 3565.2059 3705.7201 3.8911 5.3412 4.4441 3.5723 2.0013 3.6411 4.7677 4.4099 1.3930 2.5877 5.3023 2.9311 4.5554 3.5406 5.1123 1.2036 4.7834 3.2163 3.7708 3.8002 3.8133 1.1499 3.4734 1.2317 3.2143 4.0925 3.0002 4.4904 4.8683 4.0500 5.1127 7.7337 5.4159 3.8273 5.3967 5.2850 6.4153 7.0265 5.0585 3.1406 1.8443 2.4378 3.7245 4.7612 1.0936 1.6725 3.9765 3.5945 1.3654 1.6370 3.1188 1.4330 1.7380 2.5994 1.3281 1.6061 2.1724 4.2466 1.6534 1.8516 1.6797 4.2155 2.9822 1.8658 2.0589 1.4270 1.4435 1.0581 2.4972 1.4486 2.4045 1.7526 1.2766 2.3883 1.8283 1.6492 2.8618 2.5709 1.5431 8.1250 1.2519 1.2417 6.1995 1.4836 2.1465 1.2545 1.0436 2.7893 1.0879 1.0752 1.4974 1.6583 1.0823 4.0033 9.6511 7.1308 6.5961 11.3953 6.5767 2.2613 1.7731 1.0551 1.0607 1.1067 1.0369 1.0358 1.1001 1.0974 1.0993 1.0991 1.1009 1.0864 1.0893 1.0905 1.0918 1.0970 1.0955 1.0967 1.0450 1.1041 0.0017 0.0043 0.0046 0.0051 0.0050 0.0109 0.0277 0.0490 0.0164 0.0332 0.0824 0.0550 0.1187 0.0953 0.1599 0.0396 0.1793 0.1748 0.2300 0.2502 0.3009 0.0962 0.2972 0.1194 0.3392 0.4554 0.3682 0.5753 0.6666 0.6322 0.8559 1.3505 1.0189 0.7752 1.1855 1.2790 1.7498 2.0328 1.5030 0.9578 0.6097 0.8660 1.3696 1.7908 0.4309 0.6888 1.6698 1.5409 0.6035 0.7887 1.5721 0.7513 0.9537 1.4309 0.7590 0.9212 1.2727 2.5408 1.0434 1.1911 1.0847 2.7692 2.0439 1.3656 1.5167 1.0752 1.0975 0.8588 2.0568 1.2156 2.0800 1.5638 1.1802 2.2184 1.7717 1.6151 2.8741 2.7074 1.6314 9.0458 1.4229 1.4267 7.1960 1.7263 2.6006 1.5632 1.3086 3.5166 1.3737 1.3842 1.9309 2.1584 1.4152 5.2658 13.6750 10.2334 9.8258 17.3085 10.0894 3.5677 2.8362 5.3035 5.4294 5.7504 5.4199 5.4681 5.9350 6.0488 6.1787 6.1857 6.2349 6.2379 6.2621 6.3220 6.3466 6.4385 6.4682 6.5329 7.8256 8.9328 0.4014 2.1284 1.6555 0.7991 1.3881 3.9407 2.5700 3.8388 0.7430 5.2159 0.2299 2.1653 0.3451 1.5600 6.7683 1.0546 0.1738 4.1450 0.3115 0.8002 21.6481 114.0282 1.1153 179.7058 0.3597 8.1948 7.4848 2.4234 3.0218 4.6822 4.2223 0.5081 3.6810 5.2340 6.9724 14.3203 0.9125 3.1413 1.3724 7.4303 69.3688 6.4188 3.7942 5.9960 3.7138 54.3262 4.6069 12.4765 0.3154 20.8233 4.5434 0.9689 7.6934 23.1371 0.0078 1.3240 12.9146 12.7192 3.4148 6.9653 10.5899 167.7228 5.1708 32.4802 16.5677 20.7695 6.2266 1.0072 1.6112 12.1890 6.1253 8.8958 3.7628 12.3402 2.4675 4.7147 67.4232 195.8120 6.1766 4.5182 21.3910 19.2017 41.8329 16.6342 3.2414 4.5323 10.3300 6.6519 30.4568 1.5680 19.8955 84.6601 4.7718 122.7804 21.6012 58.3840 2.5075 277.9978 3.3667 16.4694 404.9319 66.0997 58.0131 53.1941 19.8025 25.4418 28.0288 10.4613 26.0064 40.0138 34.0082 4.3878 21.9602 17.2899 11.3566 38.1457 11.7227 4.7794 125.2932 23.0355 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.03 0.04 0.00 0.01 0.00 0.02 0.03 -0.01 0.05 0.01 0.00 0.02 -0.05 0.01 0.04 0.03 0.00 0.01 0.06 -0.03 0.03 0.00 0.00 0.02 0.01 0.00 0.04 0.00 -0.01 -0.04 0.10 0.00 0.04 0.02 0.02 0.02 -0.02 0.00 0.05 0.04 -0.06 0.05 -0.01 -0.01 0.03 -0.03 0.00 -0.05 0.13 0.00 0.04 -0.03 -0.01 -0.08 0.11 0.04 0.04 0.07 -0.07 -0.01 0.11 -0.04 -0.09 -0.21 0.05 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