Gaussian 09 GINC-KIMIK2065 CBGUSER 000234863 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.27649999999977 0 1 AuxInfo=1/0/N:24,23,18,17,22,21,20,19,12,11,10,15,9,14,8,7,13,16,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:43SOON2NN2C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s3s7;;s7s9;s8;s9s11;s1;s4s13;s6s9;s1s4s5;s2;s3;s13;s14;s19;s20s21;s17;s18;s10;s11;s12;s15;s17;s17;s18;s18;s19;s20;s21;s22;s5;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5499.inp" -scrdir="/scratch/" chk=000234863.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 000234863 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 32 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 31.9720718 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 9 9 9 10 11 11 12 13 13 14 15 17 17 17 18 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 13 16 7 17 8 18 14 16 6 16 37 15 8 10 11 10 12 15 25 12 26 27 14 19 20 28 23 29 30 24 31 32 21 33 22 34 22 35 36 38 39 40 41 42 43 1.7477 1.8312 1.3705 1.4679 1.3699 1.4658 1.4201 1.3133 1.3729 1.3885 1.0265 1.3069 1.4381 1.3858 1.3892 1.4158 1.3948 1.4761 1.0917 1.4072 1.0856 1.0879 1.4245 1.3882 1.4025 1.1006 1.5159 1.1035 1.1035 1.5161 1.1031 1.1031 1.3982 1.0886 1.3947 1.0893 1.4056 1.0888 1.0906 1.0953 1.0992 1.0992 1.0949 1.0996 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 8 14 6 6 16 5 2 2 8 3 3 7 10 10 12 7 7 9 8 8 12 9 9 11 1 1 14 4 4 13 6 6 9 1 1 4 2 2 2 23 23 29 3 3 3 24 24 31 13 13 21 14 14 22 19 19 22 20 20 21 17 17 17 38 38 39 18 18 18 41 41 42 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 16 17 18 16 16 37 37 15 8 10 10 7 11 11 12 15 15 9 25 25 12 26 26 11 27 27 14 19 19 13 20 20 9 28 28 4 5 5 23 29 30 29 30 30 24 31 32 31 32 32 21 33 33 22 34 34 22 35 35 21 36 36 38 39 40 39 40 40 41 42 43 42 43 43 89.2614 117.233 117.4547 111.3842 118.586 122.6363 118.7776 118.6553 113.4247 126.5532 120.0222 113.3725 126.8099 119.8176 120.1084 121.0692 118.8224 119.692 121.4989 118.8092 119.7163 121.2955 118.9883 120.6436 120.802 118.5544 109.7206 128.6546 121.6248 115.5935 124.5497 119.8569 119.0114 125.8578 115.1308 114.0403 114.5392 131.4205 102.7045 108.4957 108.4959 112.9855 112.9854 110.7018 102.7174 108.5274 108.533 112.8724 112.8733 110.8459 117.952 121.2766 120.7714 118.2438 119.9375 121.8188 120.9392 119.6217 119.4391 121.3833 119.407 119.2097 111.3633 111.1488 111.152 108.2872 108.288 106.4103 111.552 111.1164 111.1091 108.3127 108.3104 106.2349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 17 17 7 7 7 18 18 8 8 8 16 16 14 14 16 37 6 6 37 37 5 5 2 2 10 10 2 2 8 8 3 3 7 7 12 12 15 15 10 10 15 15 10 10 12 12 8 8 26 26 1 1 19 19 1 1 14 14 4 4 13 13 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 13 13 33 33 14 14 34 34 19 19 35 35 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 13 13 16 16 7 7 17 17 17 8 8 18 18 18 14 14 16 16 6 6 16 16 16 16 15 15 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 12 12 12 12 14 14 14 14 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 14 19 4 5 8 10 23 29 30 7 11 24 31 32 13 20 1 5 15 15 1 4 1 4 9 28 3 11 3 11 9 25 9 25 12 26 12 26 7 25 7 25 11 27 11 27 6 28 6 28 9 27 9 27 4 20 4 20 21 33 21 33 22 34 22 34 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 22 35 22 35 21 36 21 36 20 36 20 36 -0.0009 179.9998 -0.0013 179.986 -179.969 0.0355 179.9861 -60.1783 60.1504 -179.9767 0.0257 179.9688 -60.3043 60.2384 -0.0039 179.9978 0.0031 -179.9815 -179.9601 -0.0463 -179.9974 -0.0129 0.0853 -179.9301 -179.9867 0.0109 0.0047 -179.9975 -179.9995 -0.0017 179.9967 -0.0061 0.0014 179.9987 179.9984 0.0005 0.0009 -179.997 -0.0004 -179.9978 -179.9988 0.0038 -0.0003 179.9977 179.9981 -0.0039 -0.0786 179.9235 179.923 -0.0749 0.0001 -179.998 179.998 0.0 0.0029 -179.9988 -179.9978 0.0006 179.9988 -0.0009 -0.0004 179.9999 179.9979 -0.0025 -0.0003 179.9993 -179.9599 -59.1241 59.201 63.3691 -175.7951 -57.4701 -63.2886 57.5472 175.8723 179.9036 -59.1209 58.9361 63.2401 -175.7844 -57.7275 -63.4259 57.5497 175.6066 0.0 -179.9999 179.9997 -0.0001 -0.0001 179.9999 -179.9997 0.0003 0.0003 -179.9997 -179.9999 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 258 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 43 43 43 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= 17391 NPrTT= 88131 LenC2= 13068 LenP2D= 39778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.04D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00551 0.00556 0.00794 0.00842 0.01083 0.01362 0.01654 0.01697 0.01717 0.01777 0.01793 0.01828 0.01835 0.01836 0.01852 0.01958 0.01990 0.01993 0.02044 0.02055 0.02070 0.02081 0.02081 0.02086 0.02098 0.02106 0.02117 0.02147 0.02149 0.02158 0.02184 0.02946 0.05457 0.05487 0.05559 0.05718 0.05728 0.05751 0.05773 0.05785 0.10648 0.10998 0.13464 0.13472 0.14383 0.14889 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16025 0.16037 0.16285 0.17150 0.20953 0.21951 0.22003 0.22018 0.22359 0.22582 0.22873 0.23265 0.23800 0.24571 0.24614 0.24920 0.25000 0.25000 0.25000 0.25017 0.25087 0.27380 0.27756 0.30757 0.30907 0.33036 0.33294 0.33299 0.33336 0.33341 0.33444 0.33722 0.33744 0.33769 0.34047 0.34221 0.34279 0.34388 0.34760 0.34846 0.34899 0.34963 0.35025 0.35222 0.35376 0.35918 0.36151 0.37785 0.39601 0.41000 0.41923 0.42174 0.43242 0.43491 0.43820 0.45573 0.45774 0.46070 0.46290 0.47355 0.47616 0.48508 0.50686 0.50940 0.54049 0.60537 0.66300 RFO step: Lambda=-6.12408539D-08. 1 2 0.00118014 0.00000055 0.00000018 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 3.43979 3.56131 2.63816 2.79587 2.63493 2.79283 2.66114 2.47893 2.61857 2.61091 1.94680 2.49621 2.72068 2.65313 2.67008 2.69628 2.67466 2.76299 2.06535 2.66856 2.06613 2.07211 2.71463 2.65657 2.67355 2.09774 2.88294 2.09597 2.09594 2.88359 2.09695 2.09691 2.67543 2.06780 2.66522 2.06703 2.68169 2.06959 2.06994 2.08860 2.08480 2.08482 2.08873 2.08450 2.08445 1.50025 2.04586 2.05497 1.94911 2.10799 2.11113 2.06406 2.03860 2.01592 2.17815 2.08912 2.01945 2.18052 2.08322 2.08062 2.11166 2.09090 2.10763 2.12331 2.05224 2.10305 2.09814 2.08199 2.10273 2.09375 2.08671 1.92621 2.23007 2.12690 2.02665 2.17747 2.07907 2.11355 2.13324 2.03640 2.02256 2.02457 2.23606 1.86098 1.90803 1.90782 1.94650 1.94680 1.89314 1.85993 1.90875 1.90868 1.94444 1.94458 1.89688 2.06131 2.11967 2.10221 2.08134 2.07649 2.12535 2.10709 2.08261 2.09349 2.11066 2.08605 2.08648 1.91950 1.93144 1.93112 1.89533 1.89528 1.89025 1.92151 1.93027 1.93022 1.89568 1.89581 1.88944 -0.00039 3.14141 0.00050 -3.14014 -3.14002 0.00146 3.14088 -1.03575 1.03408 3.14137 0.00017 -3.13707 -1.03319 1.04210 0.00011 -3.14133 -0.00044 3.14006 -3.13862 0.00056 3.13705 -0.00345 -0.00220 3.14049 -3.14130 -0.00028 0.00032 3.14155 -3.14116 0.00007 -3.14137 0.00023 0.00010 -3.14148 3.14089 -0.00056 -0.00030 3.14143 -0.00004 3.14154 -3.14130 0.00028 -0.00018 3.14153 3.14107 -0.00040 0.00005 -3.14100 -3.14120 0.00093 0.00036 -3.14135 -3.14137 0.00010 0.00027 -3.14147 -3.14151 -0.00007 3.14157 -0.00003 0.00021 -3.14139 3.14132 -0.00018 -0.00011 3.14157 3.13975 -1.04935 1.04593 1.05802 -3.13108 -1.03580 -1.06179 1.03230 3.12758 -3.13993 -1.04486 1.04806 1.06246 -3.12566 -1.03274 -1.05914 1.03593 3.12885 -0.00017 3.14150 3.14143 -0.00008 0.00015 -3.14144 -3.14153 0.00006 -0.00001 3.14158 3.14150 -0.00010 -0.00004 0.00006 -0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00007 -0.00006 -0.00007 -0.00012 -0.00011 -0.00013 -0.00002 0.00000 -0.00002 0.00011 0.00011 0.00009 0.00006 0.00006 0.00004 0.00017 0.00017 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00019 -0.00006 -0.00002 -0.00006 -0.00001 0.00001 -0.00006 0.00003 -0.00001 0.00000 -0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00002 0.00000 0.00005 0.00003 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00006 0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00007 0.00000 -0.00007 -0.00006 0.00001 0.00004 0.00000 0.00005 -0.00005 -0.00004 0.00000 0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00004 -0.00004 0.00000 0.00000 -0.00004 0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00001 0.00017 0.00009 -0.00020 -0.00006 0.00006 0.00001 -0.00014 -0.00012 -0.00015 -0.00018 -0.00029 -0.00045 -0.00041 -0.00046 -0.00001 -0.00009 0.00016 0.00000 0.00019 0.00012 -0.00025 -0.00009 -0.00018 -0.00002 -0.00102 0.00031 -0.00012 -0.00001 -0.00007 0.00003 0.00005 -0.00001 0.00000 -0.00005 0.00010 0.00002 -0.00001 -0.00009 -0.00005 0.00000 0.00002 0.00007 0.00006 0.00008 0.00000 0.00001 0.00074 -0.00053 0.00080 -0.00046 -0.00003 -0.00005 0.00004 0.00003 -0.00014 -0.00007 -0.00006 0.00001 0.00009 0.00005 0.00000 -0.00004 0.00007 0.00006 -0.00001 -0.00002 -0.00004 -0.00002 -0.00005 -0.00006 -0.00005 -0.00008 -0.00002 0.00000 -0.00003 0.00013 0.00013 0.00010 0.00005 0.00006 0.00003 0.00011 0.00011 0.00008 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 3.43968 3.56150 2.63810 2.79585 2.63488 2.79282 2.66115 2.47888 2.61860 2.61090 1.94680 2.49617 2.72072 2.65314 2.67008 2.69627 2.67465 2.76301 2.06536 2.66858 2.06615 2.07211 2.71467 2.65660 2.67352 2.09775 2.88296 2.09598 2.09594 2.88361 2.09695 2.09692 2.67542 2.06782 2.66523 2.06704 2.68169 2.06959 2.06994 2.08860 2.08481 2.08482 2.08873 2.08451 2.08446 1.50022 2.04585 2.05496 1.94916 2.10798 2.11114 2.06406 2.03853 2.01595 2.17812 2.08912 2.01948 2.18050 2.08321 2.08064 2.11165 2.09089 2.10763 2.12329 2.05226 2.10306 2.09814 2.08198 2.10271 2.09378 2.08669 1.92628 2.23007 2.12683 2.02660 2.17748 2.07911 2.11355 2.13329 2.03635 2.02252 2.02457 2.23610 1.86101 1.90804 1.90782 1.94650 1.94680 1.89311 1.85997 1.90879 1.90864 1.94444 1.94458 1.89684 2.06134 2.11964 2.10221 2.08134 2.07652 2.12533 2.10710 2.08262 2.09347 2.11065 2.08606 2.08648 1.91950 1.93143 1.93110 1.89535 1.89530 1.89024 1.92151 1.93025 1.93022 1.89570 1.89583 1.88943 -0.00022 3.14150 0.00030 -3.14019 -3.13996 0.00147 3.14075 -1.03586 1.03393 3.14119 -0.00013 -3.13753 -1.03360 1.04164 0.00010 -3.14142 -0.00028 3.14005 -3.13844 0.00068 3.13680 -0.00354 -0.00238 3.14047 3.14086 0.00003 0.00021 3.14154 -3.14123 0.00010 -3.14132 0.00023 0.00010 -3.14154 3.14099 -0.00054 -0.00031 3.14134 -0.00009 3.14154 -3.14128 0.00035 -0.00012 -3.14158 3.14107 -0.00039 0.00079 -3.14153 -3.14040 0.00047 0.00032 -3.14140 -3.14133 0.00013 0.00013 -3.14153 -3.14158 -0.00006 -3.14153 0.00002 0.00020 -3.14143 3.14139 -0.00012 -0.00012 3.14155 3.13972 -1.04937 1.04589 1.05796 -3.13113 -1.03587 -1.06181 1.03229 3.12755 -3.13980 -1.04473 1.04816 1.06251 -3.12560 -1.03271 -1.05903 1.03604 3.12893 -0.00018 3.14149 3.14146 -0.00006 0.00015 -3.14143 -3.14152 0.00008 0.00000 3.14158 3.14153 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.005336 0.001180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.208010e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 9 9 9 10 11 11 12 13 13 14 15 17 17 17 18 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 13 16 7 17 8 18 14 16 6 16 37 15 8 10 11 10 12 15 25 12 26 27 14 19 20 28 23 29 30 24 31 32 21 33 22 34 22 35 36 38 39 40 41 42 43 1.8203 1.8846 1.3961 1.4795 1.3943 1.4779 1.4082 1.3118 1.3857 1.3816 1.0302 1.3209 1.4397 1.404 1.4129 1.4268 1.4154 1.4621 1.0929 1.4121 1.0934 1.0965 1.4365 1.4058 1.4148 1.1101 1.5256 1.1091 1.1091 1.5259 1.1097 1.1096 1.4158 1.0942 1.4104 1.0938 1.4191 1.0952 1.0954 1.1052 1.1032 1.1032 1.1053 1.1031 1.103 -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 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 13 7 8 14 6 6 16 5 2 2 8 3 3 7 10 10 12 7 7 9 8 8 12 9 9 11 1 1 14 4 4 13 6 6 9 1 1 4 2 2 2 23 23 29 3 3 3 24 24 31 13 13 21 14 14 22 19 19 22 20 20 21 17 17 17 38 38 39 18 18 18 41 41 42 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 16 17 18 16 16 37 37 15 8 10 10 7 11 11 12 15 15 9 25 25 12 26 26 11 27 27 14 19 19 13 20 20 9 28 28 4 5 5 23 29 30 29 30 30 24 31 32 31 32 32 21 33 33 22 34 34 22 35 35 21 36 36 38 39 40 39 40 40 41 42 43 42 43 43 85.9577 117.2194 117.7409 111.6759 120.7788 120.9591 118.2619 116.803 115.5036 124.7989 119.6976 115.706 124.9343 119.3597 119.2108 120.9893 119.7999 120.7586 121.6569 117.5846 120.496 120.2145 119.2895 120.4773 119.9629 119.5598 110.3638 127.7735 121.8626 116.1186 124.7596 119.1218 121.0972 122.2259 116.6769 115.884 115.9994 128.1166 106.626 109.3222 109.3103 111.5262 111.5435 108.4692 106.566 109.3634 109.3592 111.4083 111.4164 108.6832 118.1042 121.4481 120.4478 119.2521 118.9744 121.7735 120.7276 119.3245 119.9479 120.9317 119.5221 119.5462 109.9795 110.6633 110.6449 108.5946 108.5917 108.3036 110.0946 110.5966 110.5936 108.6144 108.6219 108.2569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 13 17 17 7 7 7 18 18 8 8 8 16 16 14 14 16 37 6 6 37 37 5 5 2 2 10 10 2 2 8 8 3 3 7 7 12 12 15 15 10 10 15 15 10 10 12 12 8 8 26 26 1 1 19 19 1 1 14 14 4 4 13 13 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 13 13 33 33 14 14 34 34 19 19 35 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 13 13 16 16 7 7 17 17 17 8 8 18 18 18 14 14 16 16 6 6 16 16 16 16 15 15 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 12 12 12 12 14 14 14 14 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 14 19 4 5 8 10 23 29 30 7 11 24 31 32 13 20 1 5 15 15 1 4 1 4 9 28 3 11 3 11 9 25 9 25 12 26 12 26 7 25 7 25 11 27 11 27 6 28 6 28 9 27 9 27 4 20 4 20 21 33 21 33 22 34 22 34 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 22 35 22 35 21 36 21 36 20 36 20 -0.0225 179.9894 0.0286 -179.9166 -179.9097 0.0834 179.9594 -59.3438 59.2486 179.9874 0.0095 -179.7411 -59.1976 59.708 0.0062 -179.9848 -0.0252 179.9122 -179.8298 0.0322 179.7397 -0.1977 -0.126 179.9367 180.0165 -0.016 0.0185 179.9977 -179.9749 0.0042 -179.9872 0.0134 0.0056 -179.9938 179.9599 -0.0322 -0.0172 179.9907 -0.0025 179.9968 -179.9831 0.0163 -0.0105 -180.0038 179.9703 -0.023 0.003 -179.9662 -179.9775 0.0533 0.0205 -179.9862 -179.9874 0.006 0.0155 -179.9929 -179.9955 -0.0039 -180.0012 -0.0017 0.012 -179.9886 179.9844 -0.0105 -0.0064 179.9986 179.8945 -60.1233 59.9276 60.6201 -179.3977 -59.3467 -60.8359 59.1463 179.1972 -179.9047 -59.8663 60.0493 60.8744 -179.0872 -59.1715 -60.6843 59.3541 179.2698 -0.0098 179.995 179.9907 -0.0045 0.0085 -179.9911 -179.9967 0.0037 -0.0003 179.9993 179.9949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.27649999999977 AuxInfo=1/0/N:24,23,18,17,22,21,20,19,12,11,10,15,9,14,8,7,13,16,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:43SOON2NN2C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s3s7;;s7s9;s8;s9s11;s1;s4s13;s6s9;s1s4s5;s2;s3;s13;s14;s19;s20s21;s17;s18;s10;s11;s12;s15;s17;s17;s18;s18;s19;s20;s21;s22;s5;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.939207 0.000000 10.378546 2.526413 0.000000 2.652819 6.802366 8.642581 0.000000 2.719076 6.538992 7.729723 2.462800 0.000000 4.014719 5.190187 6.375028 2.922582 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1.394346 7.613924 6.461087 5.125826 1.439723 0.000000 6.455097 3.770405 4.238535 5.213776 3.672772 2.424397 2.460877 2.847055 0.000000 6.945024 2.481388 3.693000 5.163127 4.265289 2.880468 1.403978 2.459022 1.426811 0.000000 8.858763 3.698639 2.489371 7.640734 6.082009 4.877643 2.462514 1.412947 2.454565 2.828065 0.000000 7.545737 4.228725 3.760647 6.566303 4.793405 3.698127 2.835718 2.452691 1.415369 2.451562 1.412142 0.000000 1.820259 9.373107 11.180648 2.414073 3.863566 4.906750 8.827988 9.908348 7.328275 7.487824 9.782793 8.582082 0.000000 2.682676 8.212803 10.201606 1.408213 3.598198 4.287417 7.811318 8.998057 6.620995 6.541231 9.048785 7.967047 1.436518 0.000000 5.072605 4.995070 5.700551 4.218739 2.305593 1.320939 3.800975 4.309087 1.462109 2.514315 3.787963 2.489563 6.107361 5.588253 0.000000 1.884564 7.262833 8.812752 1.311796 1.381633 2.405918 6.526807 7.495231 4.829126 5.140448 7.279859 6.058251 2.526122 2.251329 3.581254 0.000000 8.623971 1.479512 4.124746 6.197030 6.352914 5.075969 2.455079 3.753571 4.305352 2.878634 4.916778 5.136890 8.591725 7.320341 5.220759 6.742794 0.000000 11.603710 4.122880 1.477904 10.072371 8.823535 7.526384 3.756857 2.459028 5.153189 4.916948 2.895251 4.307079 12.355146 11.457045 6.583666 9.917958 5.601440 0.000000 2.902496 10.666588 12.550035 3.724986 5.252078 6.312157 10.183205 11.292502 8.732803 8.860195 11.187360 9.987066 1.405795 2.484335 7.510022 3.929562 9.804007 13.743672 0.000000 4.033239 8.569238 10.785389 2.501289 4.886987 5.363810 8.388897 9.681476 7.551523 7.237876 9.909312 8.944291 2.458326 1.414783 6.684713 3.599628 7.483235 12.121537 2.867453 0.000000 4.169535 10.919608 13.006681 4.235594 6.187852 7.066775 10.609864 11.822338 9.437117 9.363765 11.873646 10.763090 2.419886 2.831197 8.338616 4.810105 9.901652 14.280701 1.415779 2.461811 0.000000 4.609045 9.961082 12.195376 3.761590 6.034973 6.664761 9.799182 11.089714 8.915426 8.643290 11.294724 10.296108 2.803181 2.437386 7.980290 4.677693 8.840233 13.531308 2.464018 1.410373 1.419089 0.000000 9.947350 2.409980 4.766594 7.401377 7.805462 6.564777 3.719336 4.798504 5.796903 4.375195 6.106212 6.522467 9.740302 8.396333 6.746330 8.083902 1.525586 6.171534 10.868785 8.348452 10.807115 9.632733 0.000000 12.944653 4.756845 2.408040 11.249127 10.178393 8.845068 4.796404 3.719665 6.535339 6.099456 4.390799 5.796392 13.587205 12.606157 7.988199 11.205467 6.164986 1.525931 14.957932 13.160601 15.405913 14.568835 6.376846 0.000000 6.352675 2.782710 4.582987 4.293916 3.859578 2.526274 2.185480 3.463693 2.162058 1.092936 3.920419 3.426577 6.680313 5.628201 2.700760 4.484853 2.577858 5.896813 8.018498 6.224732 8.424472 7.634564 4.093139 6.981846 0.000000 9.711999 4.575310 2.768727 8.652238 6.961026 5.831695 3.458632 2.178690 3.438796 3.921370 1.093351 2.168005 10.732952 10.059697 4.656195 8.213611 5.887539 2.573661 12.138699 10.960170 12.874917 12.337515 6.977149 4.090409 5.013574 0.000000 7.509349 5.324857 4.656247 6.927120 4.876639 4.025371 3.932227 3.441516 2.180788 3.448404 2.173538 1.096512 8.738620 8.293707 2.708466 6.226788 6.211246 4.955249 10.128552 9.385547 11.022262 10.688588 7.613163 6.478818 4.331330 2.487979 0.000000 5.094277 5.937501 6.286526 4.830317 2.555145 2.130972 4.656611 4.901438 2.197136 3.488582 4.083775 2.674347 6.399862 6.115768 1.110079 3.935768 6.282543 6.974146 7.771010 7.331565 8.742668 8.549573 7.805802 8.447197 3.797982 4.756726 2.420798 0.000000 8.061770 2.122518 4.621564 5.628600 5.877776 4.660318 2.736267 4.081054 4.174720 2.817160 5.097488 5.135740 7.996439 6.730374 4.925846 6.200751 1.109139 6.075482 9.197318 6.899668 9.297306 8.252315 2.190741 6.737534 2.327417 6.106985 6.164635 5.999178 0.000000 8.065260 2.122354 4.619762 5.631901 5.878371 4.660876 2.735394 4.079502 4.173786 2.816765 5.095781 5.134205 8.001636 6.735395 4.925456 6.203084 1.109123 6.073357 9.203510 6.905756 9.304325 8.259323 2.190946 6.733655 2.328294 6.105114 6.162985 5.998285 1.799935 0.000000 11.558771 4.622426 2.122033 10.170186 8.787037 7.540550 4.086593 2.742274 5.153756 5.101443 2.834120 4.179843 12.397016 11.563389 6.525005 9.932383 6.077062 1.109657 13.791774 12.292671 14.387643 13.695669 6.744367 2.189960 6.117702 2.326274 4.696428 6.813672 6.620690 6.369331 0.000000 11.562928 4.622223 2.121964 10.173753 8.792926 7.545968 4.088965 2.745811 5.159799 5.105405 2.841233 4.187306 12.399680 11.565888 6.531359 9.936976 6.077459 1.109635 13.793683 12.294104 14.388668 13.696433 6.743041 2.190045 6.121027 2.334880 4.704870 6.821112 6.372074 6.620374 1.803190 0.000000 3.132691 11.559034 13.330407 4.599819 5.780132 6.963485 10.993854 12.036972 9.383794 9.638962 11.829298 10.571221 2.186029 3.481102 8.081683 4.558546 10.763088 14.470856 1.094235 3.961666 2.184467 3.456075 11.875224 15.733288 8.858261 12.737355 10.611610 8.208213 10.154533 10.160684 14.479219 14.481282 0.000000 4.845766 7.882423 10.227786 2.754792 5.159622 5.355240 7.856629 9.211532 7.331177 6.820012 9.585982 8.745015 3.446987 2.167342 6.655753 4.026432 6.696333 11.613031 3.961163 1.093828 3.462048 2.193233 7.442147 12.563756 5.755893 10.662155 9.302687 7.434864 6.136495 6.142365 11.836938 11.838166 5.055395 0.000000 5.068577 11.979219 14.093146 5.330620 7.241413 8.152985 11.695132 12.914913 10.529516 10.456076 12.967704 11.850584 3.413580 3.926327 9.417424 5.870241 10.929453 15.372906 2.173156 3.449696 1.095179 2.182875 11.784708 16.490217 9.510244 13.966639 12.092912 9.792750 10.323546 10.331045 15.480524 15.481120 2.506681 4.364870 0.000000 5.703295 10.402395 12.750813 4.662836 7.012650 7.534321 10.373828 11.714161 9.696493 9.299025 12.022928 11.096840 3.898473 3.429655 8.855242 5.680614 9.185000 14.128192 3.450388 2.170592 2.178688 1.095363 9.824808 15.089923 8.251536 13.085260 11.555104 9.490014 8.615553 8.623039 14.332420 14.332522 4.353177 2.526199 2.505971 0.000000 2.807943 7.285826 8.226816 3.307475 1.030202 2.109541 6.226958 6.836802 3.989912 4.853275 6.251785 4.878095 4.273110 4.314351 2.528629 2.078017 7.185301 9.093942 5.587781 5.677477 6.680766 6.715027 8.669895 10.513424 4.631221 7.019023 4.727136 2.306461 6.735374 6.735351 8.984254 8.991018 5.938084 6.061901 7.685559 7.740944 0.000000 9.862373 3.383290 5.846795 7.212237 7.958891 6.824062 4.587127 5.779615 6.427332 5.005727 7.030647 7.305056 9.454847 8.060009 7.203087 8.047793 2.168232 7.265963 10.490038 7.836063 10.294072 9.048263 1.105242 7.478306 4.502332 7.952049 8.377613 8.297216 2.535541 2.537179 7.819640 7.818305 11.532171 6.859802 11.224638 9.136062 8.889149 0.000000 10.573404 2.661696 4.679130 8.065666 8.378663 7.115400 3.989113 4.894819 6.178928 4.797449 6.238613 6.781048 10.405888 9.075307 7.208014 8.710060 2.175399 6.002679 11.541579 9.039845 11.489208 10.319057 1.103230 6.065398 4.640535 7.032907 7.869076 8.235097 3.106633 2.535748 6.484307 6.726497 12.540740 8.138073 12.464946 10.504789 9.211676 1.793403 0.000000 10.571695 2.659795 4.677870 8.064628 8.378574 7.115105 3.987926 4.893677 6.178491 4.796737 6.237771 6.780542 10.403379 9.073208 7.207738 8.709249 2.175172 6.001637 11.538362 9.037249 11.485580 10.315674 1.103237 6.066269 4.639905 7.032030 7.868722 8.235047 2.536483 3.106597 6.726824 6.480721 12.537382 8.135857 12.460902 10.501112 9.211802 1.793376 1.788498 0.000000 13.772976 5.838598 3.382336 12.191881 10.993310 9.691379 5.780543 4.591015 7.323232 7.028821 5.025970 6.434394 14.499234 13.564635 8.751326 12.077662 7.260370 2.170052 15.881815 14.167724 16.378143 15.577704 7.477819 1.105309 7.959800 4.506758 6.983139 9.108591 7.813793 7.810337 2.537775 2.536662 16.625771 13.600005 17.466790 16.124982 11.256351 8.577877 7.145639 7.145985 0.000000 13.104658 4.662922 2.656709 11.302714 10.367797 9.017991 4.887937 3.985820 6.790726 6.226657 4.811054 6.175588 13.662480 12.633108 8.242011 11.334568 5.990390 2.174737 15.014710 13.119814 15.403942 14.519665 6.059868 1.103068 7.033390 4.636714 6.923020 8.770196 6.472456 6.711861 3.105556 2.534631 15.820549 12.479370 16.479211 14.997359 10.759280 7.140885 5.851800 5.573895 1.793549 0.000000 13.102112 4.665442 2.658177 11.301071 10.363867 9.014621 4.887626 3.984470 6.787038 6.224859 4.807161 6.170911 13.661504 12.632457 8.237825 11.331823 5.992463 2.174682 15.014446 13.120333 15.404679 14.520812 6.064166 1.103045 7.032191 4.632067 6.917300 8.764934 6.717578 6.468917 2.533310 3.105576 15.820027 12.480222 16.480364 14.999264 10.754446 7.145164 5.577162 5.858663 1.793615 1.787686 0.000000 0.4866695 0.0702207 0.0614633 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= 259 259 260 260 261 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 88131 LenC2= 12950 LenP2D= 39374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.36D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 259 259 260 260 260 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1408.15017972081 -1407.92490436896 0.225275351851 -1408.42404072477 -0.499136355812 -1408.46738823292 -0.043347508148 -1408.60666540673 -0.139277173807 -1408.61643241953 -0.009767012803 -1408.61843850475 -0.002006085213 -1408.61868563654 -0.000247131794 -1408.61873814638 -0.000052509836 -1408.61874074079 -0.000002594409 -1408.61876882721 -0.000028086421 -1408.61877532832 -0.000006501118 -1408.61876999020 0.000005338125 -1408.61877630334 -0.000006313138 -1408.61877650082 -0.000000197483 -1408.61877650295 -0.000000002127 -1408.61877650309 -0.000000000141 -1408.61877650313 -0.000000000040 -1408.61877650315 -0.000000000018 -1408.61877650 19 1.403614087371e+03 -7.224099154983e+03 2.450292121964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.97281581e-01 -9.18570416e-01 3.13730200e-02 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 16 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 0.004391552 -0.041686575 0.000288720 -0.001658619 0.006414920 -0.000007297 -0.006007396 0.002873546 0.000169478 -0.004088207 0.004835807 0.000056331 0.005871200 0.012987908 -0.000275188 0.003510320 0.003344655 -0.000152794 -0.009599981 -0.010211356 0.000397718 0.010796121 0.010552039 -0.000428453 0.020031793 -0.007203295 -0.000524982 0.008652054 0.005215445 -0.000315266 -0.000948477 -0.010377073 0.000125448 -0.008037951 -0.006344244 0.000306540 -0.004050583 0.012843013 0.000013310 -0.018948348 -0.001238445 0.000592815 -0.020063490 0.006743056 0.000543180 0.002812717 -0.000197328 -0.000114499 -0.009349367 0.000850135 0.000262902 0.001249011 0.009792432 -0.000146946 0.009883228 -0.007007226 -0.000218528 -0.006636460 0.003170591 0.000163709 0.009627344 0.003905352 -0.000322854 0.005050942 0.011635644 -0.000263806 0.000673957 0.008149922 -0.000096835 -0.007651963 0.002252912 0.000214301 0.001756344 -0.001162459 -0.000040016 -0.004921323 -0.002696197 0.000175677 0.002350119 -0.005608075 -0.000021152 0.005138452 -0.004911410 -0.000113237 0.004471024 0.001908685 0.000631094 0.004396778 0.001872443 -0.000936303 -0.003057756 -0.004089857 -0.001208909 -0.002973452 -0.004078896 0.001456690 0.003027652 -0.002565986 -0.000066986 -0.002405441 0.001364045 0.000058069 0.004371910 0.000484070 -0.000139575 0.001115543 0.003229233 -0.000061317 0.000162846 -0.002485701 0.000005603 0.004586886 0.004937295 -0.000186474 0.000044937 -0.001367737 -0.003728374 0.000262445 -0.001294344 0.003744046 -0.006229201 -0.003228649 0.000216353 0.001300034 -0.000770987 0.003521573 0.001092806 -0.000837312 -0.003573772 0.041686575 0.006549435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1408.63093085776 -1408.63093644408 -0.000005586323 -1408.63093637307 0.000000071006 -1408.63093646425 -0.000000091174 -1408.63093646752 -0.000000003272 -1408.63093646882 -0.000000001301 -1408.63093646897 -0.000000000147 -1408.63093646893 0.000000000036 -1408.63093647 8 1.402684044651e+03 -7.173364890823e+03 2.425438974569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.115097 -18.792256 -18.784598 -14.077929 -14.043077 -13.998362 -10.002524 -9.967264 -9.963525 -9.958625 -9.949299 -9.944519 -9.942736 -9.940950 -9.917769 -9.914694 -9.909439 -9.908970 -9.906981 -9.905644 -9.904991 -9.900610 -9.893729 -9.887169 -7.716339 -5.738419 -5.734688 -5.726669 -0.975649 -0.956586 -0.954612 -0.884428 -0.801028 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0.268877 0.274214 0.278977 0.279255 0.284042 0.284866 0.290261 0.300048 0.302695 0.308125 0.309618 0.322078 0.329475 0.330979 0.334221 0.336005 0.348340 0.357042 0.359699 0.359977 0.361093 0.365052 0.369338 0.373442 0.380262 0.384466 0.399712 0.403366 0.405705 0.407352 0.408958 0.413295 0.417873 0.425012 0.428255 0.429104 0.430401 0.435097 0.440338 0.449535 0.455920 0.471119 0.475443 0.488830 0.498977 0.506638 0.515026 0.524041 0.532885 0.545266 0.555707 0.570675 0.583871 0.594200 0.608204 0.610215 0.613141 0.615870 0.621113 0.628985 0.639724 0.649198 0.656845 0.659064 0.684299 0.702106 0.710689 0.723449 0.738010 0.769340 0.772157 0.780298 0.802612 0.836286 0.851318 0.863733 0.880337 0.887230 0.889755 0.893030 0.921994 0.929619 0.935331 0.942996 0.944894 0.962041 0.965655 0.993299 1.008254 1.009672 1.025605 1.040390 1.047459 1.068138 1.072359 1.076892 1.078772 1.079185 1.085594 1.091234 1.111595 1.120423 1.126473 1.143704 1.156935 1.190581 1.199781 1.204459 1.258380 1.276069 1.278200 1.296766 1.337775 1.383530 1.387229 1.449269 1.481685 1.488424 1.538084 1.787322 1.815340 5.091977 5.119993 5.209966 7.472613 22.277797 22.290457 22.450961 22.497892 22.508764 22.533259 22.538435 22.570878 22.572534 22.625716 22.631481 22.638282 22.644247 22.666010 22.681069 22.729993 22.773156 22.790746 31.433692 31.527511 31.550629 41.560849 41.575780 191.741116 121.095920 29.115824 29.115933 22.045443 22.046737 22.045655 15.955887 15.955784 15.955183 15.959482 15.959436 15.953520 15.954691 15.953571 15.954289 15.955559 15.954501 15.954491 15.956508 15.956149 15.955248 15.953010 15.956317 15.956323 18.392549 17.454513 17.459277 17.472049 2.475676 2.585455 2.011277 1.890400 1.820746 1.602055 1.732412 1.969944 1.624900 1.561792 1.680697 1.719970 1.676954 1.899444 1.659391 1.608004 1.579077 1.587323 1.583449 1.506322 1.647972 1.643394 1.398013 1.466136 1.528044 1.627456 1.403689 1.048640 1.552824 1.035623 1.544124 1.376029 1.274046 1.270417 1.284551 1.620748 1.565847 1.103699 1.206235 1.541112 1.509343 1.250556 1.304078 1.318329 1.205278 1.461473 1.563526 1.110190 1.155072 1.632597 2.024577 1.343629 1.610985 2.269385 1.456928 1.447548 1.843529 1.988285 1.476226 1.514453 1.693275 1.805026 1.734453 1.671322 1.501080 1.964758 1.583142 1.778605 1.879489 2.617885 2.095866 1.535840 2.128200 1.281139 1.251261 1.275888 1.492630 1.153945 1.820761 1.821484 1.353662 1.433850 1.262900 1.567684 1.268853 1.481408 1.259159 1.210239 1.222279 1.216485 1.187258 1.405747 1.698139 1.084001 1.592617 1.537526 1.122135 1.498030 1.627579 1.517622 1.385996 1.857240 1.577944 1.789160 1.461186 1.181715 1.475610 1.398728 1.267870 1.427718 1.364726 1.364218 1.398546 0.991096 1.307788 1.393745 1.320299 1.705415 1.433450 1.867521 1.815282 1.341893 1.569137 1.819942 1.369512 1.559541 2.122177 1.409090 2.066759 1.413079 2.252240 1.856576 2.012215 1.984031 2.399870 1.424170 2.106141 1.558831 2.278960 1.572700 2.096549 1.864318 2.375211 2.574809 1.504929 2.262320 2.314014 2.117862 2.417801 2.365216 1.556505 2.436865 2.319308 1.574346 2.294375 2.884058 1.605323 2.363188 2.008653 2.350092 2.329484 2.161333 2.279258 2.750290 3.201179 2.236192 2.346322 2.432750 2.464750 2.170079 2.211335 2.086960 2.218722 2.354619 2.553538 2.258137 2.591276 2.386658 2.719188 2.483273 2.465265 2.691174 2.598990 2.850568 2.832268 2.913380 2.858463 2.780889 2.775682 2.872984 2.798096 2.890428 3.053153 2.959520 2.957568 2.859935 2.995943 2.790926 2.962911 2.773379 2.661527 2.706271 2.449630 2.733729 2.584770 2.616569 2.562887 2.623969 2.614348 2.890429 2.705579 2.828627 2.823939 2.832971 2.899960 2.603764 2.860051 2.743455 2.692446 2.657234 2.695955 3.244681 3.349385 3.214765 3.125989 3.693830 3.398396 3.867212 5.358124 5.450325 13.839783 13.887609 13.870127 29.811915 57.410801 57.410360 57.401284 57.404138 57.403943 57.412665 57.409162 57.406645 57.405505 57.384232 57.391742 57.393333 57.393908 57.396759 57.391950 57.399861 57.382004 57.383120 80.090977 80.047745 80.068374 105.842746 105.840810 495.324929 1.402684044651D+03 PT3338.900S 2017-12-18T04:44:28.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S 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 0.222793 -0.229873 -0.216586 0.009130 -0.337299 0.027391 0.216171 0.194856 0.509774 -0.516514 -0.351334 -0.445614 -0.320822 0.328488 -0.424961 -0.195214 -0.246080 -0.248974 -0.264402 -0.339064 -0.244692 -0.211974 -0.695854 -0.693622 0.304655 0.250889 0.223825 0.217344 0.216781 0.216792 0.210815 0.210831 0.246175 0.259673 0.231453 0.231030 0.298506 0.207840 0.233913 0.233887 0.206191 0.236808 0.236867 0.00000 -13.99836 -10.00252 -9.96726 -9.96353 -9.95863 -9.94930 -9.94452 -9.94274 -9.94095 -9.91777 -9.91469 -9.90944 -9.90897 -9.90698 -9.90564 -9.90499 -9.90061 -9.89373 -9.88717 -7.71634 -5.73842 -5.73469 -5.72667 -0.97565 -0.95659 -0.95461 -0.88443 -0.80103 -0.77582 -0.76701 -0.72532 -0.71405 -0.69757 -0.67981 -0.67273 -0.66287 -0.64990 -0.60482 -0.58237 -0.57685 -0.56746 -0.53963 -0.53372 -0.52826 -0.52622 -0.49270 -0.48329 -0.47076 -0.45775 -0.43365 -0.43241 -0.42785 -0.42265 -0.41950 -0.40837 -0.40170 -0.39419 -0.38902 -0.38201 -0.36601 -0.36471 -0.35535 -0.35338 -0.35131 -0.34654 -0.34377 -0.33594 -0.33060 -0.32322 -0.32003 -0.31982 -0.30664 -0.30093 -0.28406 -0.28282 -0.27195 -0.27137 -0.26457 -0.24442 -0.24319 -0.22248 -0.21295 -0.20735 -0.19198 -0.17031 -0.07943 -0.04183 -0.03548 -0.03469 -0.02810 0.00514 0.01719 0.02476 0.03922 0.05316 0.07639 0.08452 0.09088 0.09295 0.09928 0.10404 0.10820 0.11366 0.11397 0.12441 0.13401 0.13931 0.14360 0.14567 0.15377 0.15623 0.16128 0.16709 0.16933 0.17555 0.17891 0.18262 0.18511 0.18833 0.19116 0.19436 0.20478 0.21383 0.21540 0.22236 0.23689 0.24500 0.25158 0.25229 0.25929 0.26587 0.26625 0.26888 0.27421 0.27898 0.27925 0.28404 0.28487 0.29026 0.30005 0.30269 0.30812 0.30962 0.32208 0.32947 0.33098 0.33422 0.33600 0.34834 0.35704 0.35970 0.35998 0.36109 0.36505 0.36934 0.37344 0.38026 0.38447 0.39971 0.40337 0.40570 0.40735 0.40896 0.41330 0.41787 0.42501 0.42826 0.42910 0.43040 0.43510 0.44034 0.44954 0.45592 0.47112 0.47544 0.48883 0.49898 0.50664 0.51503 0.52404 0.53288 0.54527 0.55571 0.57068 0.58387 0.59420 0.60820 0.61021 0.61314 0.61587 0.62111 0.62899 0.63972 0.64920 0.65685 0.65906 0.68430 0.70211 0.71069 0.72345 0.73801 0.76934 0.77216 0.78030 0.80261 0.83629 0.85132 0.86373 0.88034 0.88723 0.88976 0.89303 0.92199 0.92962 0.93533 0.94300 0.94489 0.96204 0.96566 0.99330 1.00825 1.00967 1.02561 1.04039 1.04746 1.06814 1.07236 1.07689 1.07877 1.07918 1.08559 1.09123 1.11160 1.12042 1.12647 1.14370 1.15694 1.19058 1.19978 1.20446 1.25838 1.27607 1.27820 1.29677 1.33778 1.38353 1.38723 1.44927 1.48169 1.48842 1.53808 1.78732 1.81534 5.09198 5.11999 5.20997 7.47261 22.27780 22.29046 22.45096 22.49789 22.50876 22.53326 22.53844 22.57088 22.57253 22.62572 22.63148 22.63828 22.64425 22.66601 22.68107 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0.11885 0.26763 1.17430 0.81412 0.74493 0.52683 0.93640 0.90177 0.80548 0.09385 0.05443 0.28905 1.17435 0.81402 0.74586 0.57961 0.91100 0.93163 0.77528 0.09395 0.15216 0.25990 1.17441 0.81388 0.74298 0.66904 0.94271 0.80795 0.83410 0.03102 0.00788 0.28207 1.17440 0.81398 0.77016 0.32921 0.82970 0.93666 0.81690 0.02766 -0.26172 0.20844 1.17435 0.81405 0.76382 0.52638 0.89770 0.91403 0.79161 0.04940 0.23129 0.24763 1.17447 0.81415 0.77204 0.44792 0.83493 0.86821 0.82888 0.10283 0.11639 0.23157 1.17442 0.81420 0.74812 0.61148 0.79930 0.81416 0.96664 0.09317 0.03932 0.18109 1.17442 0.81420 0.74804 0.60985 0.75647 0.85985 0.96346 0.03101 0.11311 0.17523 1.17436 0.81413 0.75116 0.53745 0.90958 0.93175 0.77834 0.05759 0.08585 0.23247 1.17437 0.81410 0.75324 0.53781 0.93246 0.91720 0.76714 0.07110 0.12616 0.23940 1.17441 0.81420 0.75456 0.52434 0.93636 0.90018 0.76733 0.14511 -0.02504 0.25255 1.17441 0.81419 0.75547 0.51670 0.90926 0.93512 0.76053 -0.02676 0.12080 0.25302 1.17422 0.81433 0.72512 0.69090 0.91664 0.86607 0.93683 0.19266 0.13149 0.23728 1.17422 0.81433 0.72536 0.69108 0.87856 0.90222 0.93896 0.14570 0.17233 0.23965 0.51069 0.18721 0.51658 0.23571 0.51550 0.26267 0.51355 0.28034 0.51426 0.27115 0.51426 0.27112 0.51445 0.27684 0.51443 0.27657 0.51437 0.24343 0.51243 0.23309 0.51540 0.25670 0.51562 0.25616 0.49175 0.21406 0.50760 0.28546 0.50852 0.25988 0.50849 0.25985 0.50765 0.28754 0.50815 0.25692 0.50818 0.25701 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S 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 0.185900 -0.243790 -0.230434 0.007445 -0.320914 0.012454 0.224255 0.203798 0.507572 -0.512744 -0.341159 -0.437769 -0.306048 0.354604 -0.410265 -0.191408 -0.241899 -0.245644 -0.272689 -0.332986 -0.243998 -0.212733 -0.685529 -0.682404 0.302098 0.247710 0.221827 0.206108 0.214585 0.214623 0.208710 0.208994 0.242201 0.254479 0.227905 0.228221 0.294188 0.206934 0.231598 0.231653 0.204805 0.234928 0.234816 0.00000 -8.01232471e-01 -9.62939400e-01 3.44258613e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0365 -2.4475 0.0875 3.1852 -119.8316 -124.6258 -155.0593 9.5954 -1.4041 -0.9013 13.3407 8.5464 -21.8871 9.5954 -1.4041 -0.9013 -114.2482 13.7589 -57.5230 -6.7807 -45.2939 -13.1375 -35.6089 9.6818 -16.0151 2.8408 -15948.3090 -2657.8379 -226.0614 701.1849 157.1996 161.0328 6.5157 291.0994 17.9072 -3454.8733 -3391.2323 -553.2265 -27.4383 86.4030 -4.6933 0 -1408.6309365 6.964E-9 2.099E-5 9.9184515,6.354057,-16.2725085,7.1339689,-1.0439425,-0.6700597 C01 [X(C18H19N3O2S1)] -0.8012325 -0.9629394 0.0344259 @ 0.000075871 0.000004695 0.000013033 0.000013387 -0.000027522 -0.000000587 0.000026243 -0.000016449 0.000011525 0.000005567 -0.000056085 0.000004920 0.000008338 -0.000012651 0.000016483 -0.000038595 0.000002831 0.000007661 -0.000006465 0.000037033 0.000001772 -0.000037367 0.000010041 -0.000008015 -0.000018461 0.000005172 0.000026283 0.000010757 -0.000012038 0.000006839 0.000000887 0.000009885 -0.000003266 0.000020943 -0.000007278 0.000004117 -0.000048152 -0.000091985 -0.000005726 0.000019034 0.000070678 0.000008405 0.000046673 0.000017897 -0.000077693 -0.000062837 0.000069131 -0.000008887 -0.000014821 -0.000003830 0.000000097 0.000000160 0.000015223 -0.000016611 0.000013936 0.000036336 -0.000002921 -0.000018400 -0.000022463 0.000002167 0.000000611 -0.000013769 0.000002550 0.000007117 0.000010019 -0.000000215 0.000003352 0.000013435 -0.000002070 -0.000012419 -0.000003525 -0.000002937 0.000000250 0.000002571 -0.000003266 -0.000002044 -0.000006672 0.000003448 -0.000005103 -0.000003743 0.000002387 -0.000005159 -0.000005353 0.000021582 0.000004808 0.000000868 -0.000000223 0.000004379 -0.000002562 -0.000000093 -0.000008810 -0.000005722 -0.000001126 0.000008104 -0.000008723 -0.000001105 0.000002672 -0.000005355 0.000003065 0.000001158 0.000004119 0.000001178 0.000001560 0.000003579 0.000003103 -0.000000017 0.000003614 0.000001918 0.000000081 -0.000000608 -0.000003384 0.000002446 -0.000003853 -0.000000076 -0.000003514 -0.000002367 -0.000003472 -0.000004233 -0.000003095 0.000002377 0.000002772 -0.000005112 0.000000050 0.000003783 0.000001806 0.000000866 0.000001507 0.000001827 -0.000004153 322.27649999999977 AuxInfo=1/0/N:24,23,18,17,22,21,20,19,12,11,10,15,9,14,8,7,13,16,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:43SOON2NN2C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s3s7;;s7s9;s8;s9s11;s1;s4s13;s6s9;s1s4s5;s2;s3;s13;s14;s19;s20s21;s17;s18;s10;s11;s12;s15;s17;s17;s18;s18;s19;s20;s21;s22;s5;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000234863 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H19N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.27649999999977 0 1 AuxInfo=1/0/N:24,23,18,17,22,21,20,19,12,11,10,15,9,14,8,7,13,16,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:43SOON2NN2C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s3s7;;s7s9;s8;s9s11;s1;s4s13;s6s9;s1s4s5;s2;s3;s13;s14;s19;s20s21;s17;s18;s10;s11;s12;s15;s17;s17;s18;s18;s19;s20;s21;s22;s5;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6096.inp" -scrdir="/scratch/" chk=000234863-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 000234863 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 32 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 31.9720718 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 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 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| 0.000092 0.000025 0.019545 0.006272 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.036670e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1936.6109182042 286 664 286 90 90 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.27649999999977 AuxInfo=1/0/N:24,23,18,17,22,21,20,19,12,11,10,15,9,14,8,7,13,16,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:43SOON2NN2C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s3s7;;s7s9;s8;s9s11;s1;s4s13;s6s9;s1s4s5;s2;s3;s13;s14;s19;s20s21;s17;s18;s10;s11;s12;s15;s17;s17;s18;s18;s19;s20;s21;s22;s5;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.134663 0.000000 10.574478 2.645622 0.000000 2.725957 6.960770 8.841526 0.000000 2.782677 6.602127 7.824920 2.422231 0.000000 4.102127 5.230859 6.472537 2.904775 1.385686 0.000000 8.344488 1.396054 2.399687 6.463887 5.667949 4.283835 0.000000 9.225000 2.398455 1.394346 7.613924 6.461087 5.125826 1.439723 0.000000 6.455097 3.770405 4.238535 5.213776 3.672771 2.424397 2.460877 2.847056 0.000000 6.945025 2.481388 3.693000 5.163127 4.265289 2.880468 1.403978 2.459022 1.426812 0.000000 8.858763 3.698638 2.489371 7.640734 6.082008 4.877642 2.462513 1.412947 2.454565 2.828064 0.000000 7.545737 4.228725 3.760647 6.566303 4.793405 3.698127 2.835718 2.452691 1.415370 2.451563 1.412142 0.000000 1.820259 9.373107 11.180647 2.414073 3.863567 4.906750 8.827988 9.908348 7.328275 7.487824 9.782792 8.582082 0.000000 2.682675 8.212803 10.201606 1.408213 3.598199 4.287417 7.811318 8.998057 6.620995 6.541232 9.048785 7.967048 1.436517 0.000000 5.072606 4.995071 5.700551 4.218739 2.305592 1.320939 3.800975 4.309088 1.462109 2.514316 3.787963 2.489564 6.107360 5.588253 0.000000 1.884565 7.262834 8.812752 1.311797 1.381633 2.405918 6.526807 7.495231 4.829125 5.140448 7.279858 6.058251 2.526122 2.251329 3.581254 0.000000 8.623971 1.479512 4.124746 6.197030 6.352914 5.075970 2.455080 3.753572 4.305352 2.878634 4.916778 5.136891 8.591725 7.320341 5.220759 6.742794 0.000000 11.603710 4.122881 1.477904 10.072371 8.823535 7.526385 3.756857 2.459028 5.153189 4.916948 2.895251 4.307079 12.355146 11.457045 6.583666 9.917959 5.601441 0.000000 2.902496 10.666589 12.550034 3.724987 5.252078 6.312157 10.183205 11.292502 8.732803 8.860195 11.187360 9.987066 1.405796 2.484334 7.510022 3.929562 9.804007 13.743672 0.000000 4.033239 8.569239 10.785389 2.501289 4.886987 5.363810 8.388898 9.681477 7.551523 7.237877 9.909312 8.944292 2.458325 1.414782 6.684713 3.599628 7.483235 12.121538 2.867452 0.000000 4.169535 10.919608 13.006681 4.235595 6.187853 7.066775 10.609864 11.822338 9.437117 9.363765 11.873646 10.763091 2.419887 2.831197 8.338617 4.810106 9.901652 14.280702 1.415779 2.461810 0.000000 4.609044 9.961082 12.195375 3.761590 6.034973 6.664761 9.799182 11.089714 8.915425 8.643289 11.294723 10.296108 2.803180 2.437386 7.980290 4.677692 8.840232 13.531308 2.464018 1.410372 1.419089 0.000000 9.947351 2.409980 4.766594 7.401377 7.805462 6.564778 3.719336 4.798504 5.796903 4.375195 6.106212 6.522467 9.740302 8.396334 6.746331 8.083902 1.525586 6.171534 10.868786 8.348453 10.807116 9.632733 0.000000 12.944652 4.756845 2.408040 11.249127 10.178392 8.845067 4.796404 3.719664 6.535338 6.099455 4.390799 5.796391 13.587204 12.606157 7.988198 11.205466 6.164986 1.525931 14.957931 13.160601 15.405913 14.568834 6.376846 0.000000 6.352676 2.782710 4.582986 4.293916 3.859578 2.526275 2.185480 3.463692 2.162058 1.092935 3.920418 3.426577 6.680313 5.628202 2.700760 4.484854 2.577858 5.896813 8.018499 6.224733 8.424472 7.634563 4.093140 6.981845 0.000000 9.711999 4.575310 2.768727 8.652238 6.961026 5.831695 3.458632 2.178690 3.438796 3.921370 1.093351 2.168005 10.732951 10.059696 4.656195 8.213611 5.887540 2.573662 12.138698 10.960170 12.874917 12.337514 6.977149 4.090409 5.013573 0.000000 7.509349 5.324857 4.656247 6.927120 4.876638 4.025371 3.932227 3.441516 2.180788 3.448404 2.173538 1.096512 8.738620 8.293707 2.708466 6.226788 6.211246 4.955249 10.128552 9.385547 11.022262 10.688588 7.613163 6.478818 4.331330 2.487978 0.000000 5.094278 5.937501 6.286525 4.830317 2.555145 2.130971 4.656611 4.901437 2.197135 3.488581 4.083774 2.674346 6.399862 6.115768 1.110078 3.935768 6.282543 6.974145 7.771010 7.331565 8.742669 8.549572 7.805801 8.447196 3.797982 4.756725 2.420797 0.000000 8.061770 2.122519 4.621564 5.628600 5.877776 4.660319 2.736267 4.081054 4.174720 2.817160 5.097488 5.135741 7.996438 6.730374 4.925847 6.200751 1.109139 6.075483 9.197318 6.899669 9.297306 8.252314 2.190742 6.737534 2.327417 6.106985 6.164635 5.999178 0.000000 8.065260 2.122355 4.619762 5.631901 5.878371 4.660876 2.735394 4.079502 4.173786 2.816764 5.095781 5.134205 8.001636 6.735395 4.925456 6.203084 1.109123 6.073358 9.203509 6.905756 9.304325 8.259322 2.190946 6.733655 2.328294 6.105113 6.162985 5.998284 1.799935 0.000000 11.558772 4.622426 2.122033 10.170186 8.787037 7.540550 4.086593 2.742274 5.153757 5.101443 2.834121 4.179843 12.397016 11.563390 6.525006 9.932383 6.077062 1.109657 13.791775 12.292672 14.387643 13.695669 6.744367 2.189959 6.117702 2.326274 4.696429 6.813672 6.620690 6.369331 0.000000 11.562929 4.622223 2.121965 10.173753 8.792926 7.545968 4.088965 2.745812 5.159800 5.105405 2.841233 4.187306 12.399680 11.565888 6.531360 9.936976 6.077460 1.109635 13.793684 12.294105 14.388669 13.696433 6.743041 2.190044 6.121027 2.334881 4.704870 6.821112 6.372075 6.620375 1.803190 0.000000 3.132691 11.559034 13.330407 4.599820 5.780132 6.963485 10.993854 12.036973 9.383794 9.638962 11.829297 10.571222 2.186029 3.481102 8.081683 4.558546 10.763088 14.470856 1.094235 3.961666 2.184467 3.456075 11.875224 15.733288 8.858261 12.737355 10.611610 8.208213 10.154533 10.160684 14.479220 14.481282 0.000000 4.845767 7.882423 10.227786 2.754792 5.159622 5.355241 7.856629 9.211532 7.331177 6.820012 9.585981 8.745015 3.446987 2.167342 6.655753 4.026433 6.696332 11.613031 3.961164 1.093829 3.462049 2.193233 7.442146 12.563755 5.755893 10.662155 9.302687 7.434864 6.136494 6.142364 11.836938 11.838166 5.055396 0.000000 5.068577 11.979220 14.093146 5.330620 7.241414 8.152986 11.695132 12.914913 10.529516 10.456076 12.967704 11.850585 3.413580 3.926327 9.417424 5.870241 10.929453 15.372907 2.173157 3.449696 1.095179 2.182875 11.784709 16.490217 9.510244 13.966639 12.092913 9.792751 10.323546 10.331045 15.480525 15.481121 2.506682 4.364871 0.000000 5.703295 10.402396 12.750813 4.662836 7.012650 7.534321 10.373828 11.714161 9.696493 9.299025 12.022928 11.096840 3.898472 3.429655 8.855242 5.680614 9.184999 14.128193 3.450388 2.170592 2.178688 1.095363 9.824809 15.089923 8.251537 13.085259 11.555104 9.490014 8.615553 8.623039 14.332420 14.332522 4.353177 2.526199 2.505971 0.000000 2.807943 7.285827 8.226816 3.307476 1.030202 2.109541 6.226958 6.836802 3.989912 4.853275 6.251785 4.878095 4.273110 4.314351 2.528629 2.078017 7.185301 9.093942 5.587781 5.677477 6.680767 6.715026 8.669895 10.513423 4.631221 7.019023 4.727136 2.306461 6.735374 6.735351 8.984254 8.991018 5.938084 6.061902 7.685559 7.740944 0.000000 9.862374 3.383290 5.846794 7.212237 7.958891 6.824063 4.587127 5.779615 6.427332 5.005726 7.030647 7.305056 9.454847 8.060010 7.203088 8.047794 2.168231 7.265963 10.490038 7.836064 10.294072 9.048263 1.105242 7.478305 4.502332 7.952048 8.377612 8.297216 2.535541 2.537179 7.819640 7.818305 11.532172 6.859801 11.224639 9.136063 8.889150 0.000000 10.573405 2.661696 4.679130 8.065665 8.378663 7.115400 3.989113 4.894819 6.178928 4.797449 6.238613 6.781049 10.405887 9.075307 7.208015 8.710060 2.175399 6.002680 11.541579 9.039845 11.489208 10.319057 1.103229 6.065398 4.640535 7.032907 7.869076 8.235097 3.106633 2.535748 6.484307 6.726497 12.540741 8.138072 12.464946 10.504789 9.211676 1.793402 0.000000 10.571695 2.659794 4.677869 8.064628 8.378573 7.115105 3.987925 4.893676 6.178491 4.796736 6.237771 6.780542 10.403379 9.073208 7.207738 8.709249 2.175172 6.001637 11.538362 9.037250 11.485580 10.315674 1.103237 6.066268 4.639904 7.032030 7.868722 8.235046 2.536483 3.106597 6.726823 6.480721 12.537382 8.135857 12.460902 10.501112 9.211802 1.793376 1.788498 0.000000 13.772976 5.838598 3.382336 12.191881 10.993310 9.691378 5.780543 4.591014 7.323232 7.028820 5.025970 6.434393 14.499233 13.564635 8.751326 12.077662 7.260370 2.170052 15.881815 14.167724 16.378143 15.577703 7.477819 1.105309 7.959799 4.506759 6.983139 9.108590 7.813793 7.810337 2.537775 2.536661 16.625771 13.600004 17.466790 16.124981 11.256351 8.577877 7.145639 7.145984 0.000000 13.104658 4.662922 2.656710 11.302714 10.367797 9.017991 4.887937 3.985820 6.790726 6.226657 4.811055 6.175588 13.662480 12.633109 8.242011 11.334568 5.990391 2.174737 15.014710 13.119815 15.403942 14.519665 6.059867 1.103068 7.033390 4.636715 6.923020 8.770196 6.472456 6.711861 3.105556 2.534631 15.820549 12.479370 16.479211 14.997359 10.759280 7.140884 5.851801 5.573895 1.793549 0.000000 13.102112 4.665442 2.658177 11.301071 10.363867 9.014620 4.887626 3.984469 6.787038 6.224859 4.807161 6.170911 13.661503 12.632457 8.237825 11.331823 5.992464 2.174682 15.014446 13.120333 15.404679 14.520811 6.064166 1.103046 7.032190 4.632067 6.917299 8.764933 6.717578 6.468917 2.533309 3.105576 15.820026 12.480222 16.480364 14.999264 10.754446 7.145164 5.577162 5.858663 1.793614 1.787686 0.000000 C18H19N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.27649999999977 AuxInfo=1/0/N:24,23,18,17,22,21,20,19,12,11,10,15,9,14,8,7,13,16,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:43SOON2NN2C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s3s7;;s7s9;s8;s9s11;s1;s4s13;s6s9;s1s4s5;s2;s3;s13;s14;s19;s20s21;s17;s18;s10;s11;s12;s15;s17;s17;s18;s18;s19;s20;s21;s22;s5;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4866694 0.0702207 0.0614633 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= 17391 NPrTT= 88131 LenC2= 12950 LenP2D= 39374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.36D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 258 258 259 259 259 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1408.18217733847 -1407.89150765788 0.290669680582 -1408.42868714560 -0.537179487713 -1408.49938808892 -0.070700943325 -1408.61569093567 -0.116302846746 -1408.62797486800 -0.012283932334 -1408.63045663992 -0.002481771916 -1408.63078934565 -0.000332705734 -1408.63088354695 -0.000094201302 -1408.63088926567 -0.000005718718 -1408.63094802730 -0.000058761626 -1408.63095188099 -0.000003853691 -1408.63094784254 0.000004038453 -1408.63095373758 -0.000005895040 -1408.63095389535 -0.000000157774 -1408.63095390069 -0.000000005337 -1408.63095390115 -0.000000000459 -1408.63095390116 -0.000000000019 -1408.63095390117 -0.000000000003 -1408.63095390 19 1.402683911131e+03 -7.173364525710e+03 2.425438742474e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267928 IEndB= 267928 NGot= 402653184 MDV= 402483979 LenX= 402483979 LenY= 402401742 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652464 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= 620000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 1.76D+03 3.65D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 4.96D+02 4.31D+00. 129 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 1.98D+00 1.37D-01. 129 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.63D-03 4.41D-03. 99 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 2.33D-07 3.46D-05. 20 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 1.98D-11 4.54D-07. 2 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 3.90D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 637 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 548.574 -35.382 279.754 0.062 -0.016 109.661 942.257 -57.386 591.659 0.048 -0.047 170.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4585.500S 2017-12-18T05:03:48.000+01:00 -88.11510 -18.79226 -18.78460 -14.07793 -14.04308 -13.99836 -10.00252 -9.96727 -9.96353 -9.95862 -9.94930 -9.94452 -9.94274 -9.94095 -9.91777 -9.91470 -9.90944 -9.90897 -9.90699 -9.90565 -9.90500 -9.90061 -9.89373 -9.88717 -7.71634 -5.73842 -5.73469 -5.72667 -0.97565 -0.95659 -0.95461 -0.88443 -0.80103 -0.77582 -0.76701 -0.72532 -0.71405 -0.69757 -0.67982 -0.67274 -0.66287 -0.64990 -0.60482 -0.58237 -0.57685 -0.56746 -0.53963 -0.53372 -0.52826 -0.52622 -0.49270 -0.48329 -0.47076 -0.45775 -0.43365 -0.43241 -0.42785 -0.42265 -0.41950 -0.40837 -0.40170 -0.39419 -0.38902 -0.38201 -0.36601 -0.36472 -0.35535 -0.35338 -0.35131 -0.34654 -0.34377 -0.33594 -0.33060 -0.32322 -0.32003 -0.31983 -0.30665 -0.30093 -0.28406 -0.28282 -0.27195 -0.27137 -0.26458 -0.24442 -0.24319 -0.22248 -0.21295 -0.20735 -0.19198 -0.17031 -0.07943 -0.04183 -0.03548 -0.03469 -0.02810 0.00514 0.01719 0.02475 0.03922 0.05316 0.07639 0.08452 0.09088 0.09295 0.09928 0.10404 0.10820 0.11366 0.11396 0.12440 0.13401 0.13931 0.14359 0.14566 0.15377 0.15623 0.16128 0.16709 0.16933 0.17555 0.17891 0.18262 0.18511 0.18833 0.19116 0.19436 0.20478 0.21383 0.21540 0.22236 0.23688 0.24500 0.25158 0.25227 0.25928 0.26586 0.26623 0.26888 0.27420 0.27897 0.27924 0.28405 0.28486 0.29025 0.30004 0.30269 0.30812 0.30962 0.32207 0.32945 0.33098 0.33421 0.33600 0.34834 0.35704 0.35970 0.35995 0.36108 0.36505 0.36934 0.37344 0.38026 0.38446 0.39971 0.40335 0.40570 0.40732 0.40896 0.41327 0.41786 0.42502 0.42826 0.42911 0.43037 0.43509 0.44033 0.44953 0.45592 0.47112 0.47544 0.48883 0.49898 0.50664 0.51502 0.52405 0.53289 0.54526 0.55570 0.57067 0.58387 0.59420 0.60821 0.61021 0.61314 0.61587 0.62112 0.62899 0.63972 0.64921 0.65684 0.65906 0.68430 0.70211 0.71069 0.72346 0.73802 0.76934 0.77216 0.78030 0.80260 0.83629 0.85132 0.86373 0.88034 0.88722 0.88975 0.89302 0.92199 0.92962 0.93533 0.94300 0.94489 0.96203 0.96565 0.99329 1.00825 1.00967 1.02560 1.04039 1.04744 1.06814 1.07236 1.07689 1.07877 1.07918 1.08559 1.09123 1.11158 1.12040 1.12647 1.14370 1.15693 1.19057 1.19978 1.20445 1.25837 1.27607 1.27820 1.29676 1.33776 1.38353 1.38723 1.44926 1.48168 1.48842 1.53808 1.78733 1.81534 5.09198 5.11999 5.20997 7.47262 22.27779 22.29045 22.45096 22.49789 22.50876 22.53326 22.53843 22.57088 22.57253 22.62571 22.63148 22.63828 22.64424 22.66601 22.68107 22.72999 22.77315 22.79074 31.43369 31.52751 31.55063 41.56085 41.57578 191.74112 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S 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 0.185896 -0.243793 -0.230430 0.007445 -0.320903 0.012446 0.224308 0.203756 0.507556 -0.512790 -0.341131 -0.437741 -0.306065 0.354607 -0.410282 -0.191417 -0.241924 -0.245609 -0.272674 -0.333002 -0.243998 -0.212734 -0.685533 -0.682406 0.302106 0.247704 0.221830 0.206108 0.214587 0.214637 0.208702 0.208984 0.242210 0.254486 0.227908 0.228226 0.294196 0.206936 0.231599 0.231655 0.204803 0.234925 0.234814 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O N N N C C C C C C C C C C C C C C C C C C 0.185896 -0.243793 -0.230430 0.007445 -0.026707 0.012446 0.224308 0.203756 0.507556 -0.210684 -0.093427 -0.215912 -0.306065 0.354607 -0.204174 -0.191417 0.187300 0.172078 -0.030464 -0.078516 -0.016090 0.015492 -0.015344 -0.007863 0.00000 7.82715943e-01 -9.78587023e-01 -8.62112916e-04 5.48573750e+02 -3.53821328e+01 2.79754427e+02 6.17400515e-02 -1.64440856e-02 1.09661185e+02 -3.7221 -0.0017 -0.0008 0.0010 1.6266 4.2240 17.9060 23.3893 27.3544 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0094 23.3494 27.3487 51.5488 66.3440 87.1679 88.7608 99.1403 114.7961 123.6318 143.4338 156.7826 181.2332 195.1758 204.4539 205.0891 239.1172 247.3035 270.0864 280.8113 306.2085 312.2391 316.0040 357.3185 380.9662 404.5524 431.4889 463.8502 466.9911 479.1175 494.6144 522.5522 530.6298 562.2712 579.0485 583.2288 607.0716 626.3434 638.9780 672.5467 721.0905 727.3028 744.0095 752.6988 759.6664 782.0072 795.1505 823.7959 834.2913 857.6546 869.6813 885.9843 895.2843 901.7960 909.4753 937.7404 939.0849 978.6051 994.4507 1013.3070 1024.7993 1031.9062 1033.0988 1035.8535 1113.2827 1114.0603 1116.6039 1132.0340 1134.3716 1134.6335 1142.2145 1168.4433 1179.8009 1221.6142 1247.5821 1260.0702 1262.3188 1265.8570 1276.2362 1289.9813 1340.5363 1365.5825 1369.2098 1372.8263 1395.6154 1400.0975 1406.4461 1433.2231 1434.8966 1444.2690 1459.9267 1460.8969 1475.0411 1476.4764 1485.9918 1487.8183 1502.8870 1518.2782 1559.7598 1565.1369 1583.4449 1590.4503 1605.8699 1632.6761 2955.1397 2959.7083 2965.2478 2996.7610 2998.9813 3014.1788 3019.0407 3094.3483 3096.0107 3106.1606 3109.5459 3127.9598 3134.3912 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