Gaussian 09 GINC-KIMIK2024 CBGUSER 000239173 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.2181999999998 0 1 AuxInfo=1/0/N:19,20,14,16,15,17,10,12,11,13,22,21,24,8,9,23,18,7,5,4,3,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.2,23.1,24.1/rA:38O1O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s1s2;s3;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s4s5;s14s16;s15s17;s18;s21;s6s22;s5s23;s10;s11;s12;s13;s14;s15;s16;s17;s4;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7021.inp" -scrdir="/scratch/" chk=000239173.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239173 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 16 16 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 22 22 23 24 6 6 4 7 18 33 18 24 23 8 9 10 12 11 13 14 25 15 26 16 27 17 28 19 29 20 30 19 31 20 32 21 34 35 22 36 23 37 24 38 1.2213 1.2223 1.372 1.3084 1.3962 1.0326 1.3911 1.3434 1.4577 1.4857 1.4883 1.4051 1.4038 1.4028 1.4016 1.3962 1.0901 1.3971 1.09 1.3977 1.0906 1.3979 1.0902 1.3995 1.0893 1.3993 1.0898 1.398 1.0893 1.3986 1.0898 1.4215 1.0891 1.0897 1.3823 1.092 1.4129 1.0972 1.4164 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 18 18 1 1 2 3 3 8 7 7 10 7 7 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 19 11 11 20 12 12 19 13 13 20 4 4 5 14 14 16 15 15 17 18 18 22 21 21 23 6 6 22 5 5 23 3 4 4 4 5 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 18 33 33 24 2 23 23 8 9 9 10 12 12 11 13 13 14 25 25 15 26 26 16 27 27 17 28 28 19 29 29 20 30 30 19 31 31 20 32 32 5 21 21 16 34 34 17 35 35 22 36 36 23 37 37 22 24 24 23 38 38 120.4949 118.0152 122.872 119.1028 118.0732 124.6092 117.8825 117.5083 116.7541 126.3009 116.945 119.4039 120.6078 119.9881 119.9962 119.6933 120.3103 119.7989 120.1349 120.0662 119.6736 120.1809 120.1434 119.8056 120.0593 120.1342 119.6655 120.0461 120.288 120.2205 119.8287 119.9508 120.133 119.8751 119.9919 120.2059 119.7705 120.0235 120.1474 119.8377 120.0148 112.8302 124.704 122.4653 119.9809 119.9768 120.0423 120.0687 119.9503 119.9809 118.4722 119.895 121.6326 119.3828 121.3323 119.2849 120.477 120.129 119.394 122.2124 117.0998 120.6879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 4 4 3 3 33 33 24 24 18 18 1 1 2 2 3 3 9 9 3 3 8 8 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 25 25 9 9 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 4 4 5 5 18 18 36 36 21 21 37 37 6 6 22 22 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 4 4 7 7 18 18 18 18 18 18 24 24 23 23 23 23 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 18 33 8 9 5 21 5 21 4 21 23 38 22 24 22 24 10 12 10 12 11 13 11 13 14 25 14 25 16 27 16 27 15 26 15 26 17 28 17 28 19 29 19 29 20 30 20 30 19 31 19 31 20 32 20 32 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 35 22 36 22 36 23 37 23 37 6 24 6 24 5 38 5 38 178.8438 -2.3165 179.2157 -0.7342 179.1062 -1.1501 0.2215 179.9653 179.84 0.0896 -0.0029 179.981 0.1545 -179.8716 -179.8533 0.1207 139.9178 -40.2589 -40.1275 139.6958 -70.0056 110.1224 110.0446 -69.8274 179.8209 -0.2265 -0.0035 179.9491 -179.699 0.6466 0.1232 -179.5311 179.8369 -0.6892 -0.292 179.182 -179.6764 0.5504 0.452 -179.3211 -0.1178 179.8504 179.9296 -0.1022 -0.0537 179.9377 -179.5278 0.4635 -0.1222 -179.992 179.5319 -0.3379 -0.267 179.8544 179.5056 -0.373 0.1193 -179.9395 -179.8489 0.0923 0.2378 -179.8575 -179.7536 0.1511 0.0014 -179.9398 179.8708 -0.0703 -0.0764 -179.9811 179.8019 -0.1028 -179.8159 0.0363 -0.0958 179.7564 0.0146 179.9939 -179.8349 0.1444 -179.9589 0.067 0.0613 -179.9128 179.9508 -0.0326 -0.075 179.9416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12072 LenP2D= 38094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.72D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00913 0.00928 0.01073 0.01602 0.01657 0.01694 0.01735 0.01746 0.01763 0.01795 0.01852 0.01983 0.01988 0.02031 0.02033 0.02048 0.02065 0.02081 0.02084 0.02096 0.02101 0.02104 0.02105 0.02106 0.02108 0.02111 0.02114 0.02116 0.02117 0.02125 0.02157 0.02177 0.02364 0.04333 0.09699 0.15306 0.15876 0.15984 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16013 0.16019 0.16021 0.20582 0.21928 0.21950 0.22001 0.22012 0.22094 0.22195 0.22487 0.23487 0.24224 0.24450 0.24832 0.24998 0.25000 0.25001 0.25016 0.25409 0.26304 0.31907 0.33211 0.33542 0.33984 0.34573 0.34618 0.34748 0.34785 0.34813 0.34833 0.34839 0.34855 0.34888 0.34897 0.34934 0.34968 0.38208 0.39472 0.41176 0.41651 0.41686 0.41889 0.42201 0.42430 0.42626 0.44835 0.45290 0.45469 0.45570 0.45757 0.45872 0.45923 0.46113 0.46261 0.47349 0.48513 0.50518 0.54643 0.65293 0.78157 0.94490 RFO step: Lambda=-4.93119009D-07. 1 2 3 0.00236038 0.00000269 0.00000000 0.00000118 0.00000005 0.00000005 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 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 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 2.45094 2.44967 2.60450 2.51810 2.61871 1.94984 2.59941 2.55679 2.76504 2.80706 2.83874 2.68962 2.69323 2.68874 2.68556 2.66713 2.06944 2.66941 2.07201 2.66005 2.06740 2.66794 2.07024 2.67103 2.07028 2.67217 2.06974 2.67767 2.07050 2.67348 2.06993 2.69922 2.07031 2.06994 2.64296 2.06170 2.68284 2.06568 2.67779 2.06637 2.07606 2.10706 2.14174 2.03398 2.05569 2.16216 2.05936 2.06167 2.03212 2.15603 2.09500 2.10613 2.10668 2.07035 2.10843 2.10002 2.07470 2.10481 2.08956 2.08871 2.10334 2.08962 2.08979 2.10504 2.07021 2.10792 2.10339 2.08342 2.09636 2.09970 2.08872 2.09476 2.09715 2.08912 2.09692 2.10029 2.09001 2.09285 2.09814 2.08966 2.09539 1.98389 2.14213 2.15714 2.08617 2.09867 2.09834 2.08959 2.09662 2.09697 2.05773 2.08843 2.13702 2.07174 2.12813 2.08331 2.09525 2.09626 2.09168 2.13238 2.05119 2.09961 3.11661 -0.05691 3.07018 -0.06132 3.11039 -0.03764 -0.00118 3.13398 3.13822 0.00313 0.00029 -3.14157 0.00263 -3.14123 -3.13815 0.00118 2.82504 -0.30772 -0.32627 2.82416 -1.01341 2.11933 2.13862 -1.01183 -3.12841 -0.00192 0.00453 3.13101 3.12812 -0.01918 -0.00481 3.13107 3.13118 -0.04211 -0.00168 3.10822 -3.12269 0.01274 0.01022 -3.13754 -0.00242 3.13495 -3.12891 0.00846 -0.00741 3.13166 -3.11730 0.02176 0.00299 3.13666 -3.13277 0.00091 -0.00970 3.13379 3.13810 -0.00160 0.00049 -3.13761 -3.13686 0.00822 0.00800 -3.13645 -3.13105 0.00768 -0.00078 3.13733 -3.13444 0.00366 0.00051 -3.13822 3.14020 0.00147 -3.13902 -0.00139 -0.00451 3.13312 0.00239 -3.14111 -3.13512 0.00456 3.14006 0.00073 0.00033 -3.13900 -3.14153 0.00033 -0.00220 3.13966 0.00002 -0.00002 -0.00016 -0.00018 0.00000 0.00003 0.00002 -0.00006 -0.00008 -0.00003 0.00003 0.00003 -0.00002 -0.00004 -0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00033 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00019 0.00014 0.00006 -0.00005 0.00000 -0.00008 0.00006 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00004 0.00002 0.00007 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00003 0.00005 -0.00002 0.00000 0.00000 -0.00002 0.00005 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00004 0.00000 -0.00004 -0.00002 -0.00001 0.00003 -0.00006 0.00009 -0.00004 0.00000 0.00006 -0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00008 0.00001 -0.00009 0.00006 0.00005 -0.00011 0.00004 0.00005 -0.00009 0.00073 0.00136 -0.00063 0.00153 0.00041 0.00048 -0.00018 -0.00011 0.00002 -0.00005 0.00001 0.00002 0.00025 0.00024 -0.00022 -0.00023 0.00227 0.00313 0.00017 0.00104 -0.00014 -0.00050 0.00210 0.00175 0.00050 0.00042 -0.00035 -0.00042 -0.00039 -0.00050 0.00046 0.00034 0.00009 0.00002 0.00044 0.00037 0.00002 0.00019 -0.00033 -0.00016 0.00003 -0.00011 0.00010 -0.00003 -0.00027 -0.00023 -0.00020 -0.00016 -0.00025 -0.00021 -0.00013 -0.00009 0.00006 0.00006 -0.00012 -0.00012 0.00019 -0.00003 0.00033 0.00011 -0.00001 0.00011 -0.00006 0.00007 -0.00008 0.00014 -0.00012 0.00010 0.00012 0.00000 0.00012 0.00000 -0.00003 -0.00001 0.00004 0.00006 0.00001 -0.00005 -0.00001 -0.00007 -0.00007 -0.00006 0.00000 0.00001 0.00006 0.00005 0.00005 0.00003 2.45096 2.44964 2.60421 2.51799 2.61873 1.94989 2.59946 2.55668 2.76467 2.80689 2.83877 2.68963 2.69323 2.68871 2.68549 2.66718 2.06940 2.66940 2.07201 2.65999 2.06741 2.66794 2.07024 2.67095 2.07028 2.67218 2.06974 2.67773 2.07050 2.67345 2.06994 2.69918 2.07031 2.06993 2.64293 2.06169 2.68288 2.06571 2.67788 2.06641 2.07551 2.10717 2.14180 2.03382 2.05573 2.16221 2.05933 2.06164 2.03225 2.15557 2.09529 2.10619 2.10661 2.07034 2.10823 2.10018 2.07474 2.10484 2.08960 2.08864 2.10331 2.08956 2.08987 2.10501 2.07019 2.10797 2.10339 2.08341 2.09637 2.09967 2.08868 2.09483 2.09714 2.08911 2.09693 2.10033 2.09002 2.09281 2.09811 2.08965 2.09542 1.98383 2.14222 2.15711 2.08616 2.09873 2.09829 2.08960 2.09663 2.09696 2.05772 2.08847 2.13699 2.07182 2.12814 2.08322 2.09531 2.09631 2.09156 2.13242 2.05124 2.09952 3.11734 -0.05555 3.06955 -0.05978 3.11080 -0.03716 -0.00136 3.13387 3.13824 0.00308 0.00030 -3.14155 0.00288 -3.14099 -3.13837 0.00094 2.82730 -0.30459 -0.32610 2.82520 -1.01355 2.11883 2.14073 -1.01008 -3.12791 -0.00150 0.00418 3.13059 3.12773 -0.01969 -0.00435 3.13141 3.13127 -0.04208 -0.00124 3.10859 -3.12267 0.01294 0.00988 -3.13769 -0.00239 3.13484 -3.12881 0.00842 -0.00768 3.13143 -3.11750 0.02160 0.00274 3.13646 -3.13290 0.00082 -0.00965 3.13385 3.13798 -0.00172 0.00068 -3.13764 -3.13654 0.00833 0.00799 -3.13634 -3.13111 0.00775 -0.00085 3.13747 -3.13456 0.00376 0.00063 -3.13822 3.14032 0.00146 -3.13906 -0.00141 -0.00446 3.13319 0.00240 -3.14117 -3.13513 0.00449 3.14000 0.00068 0.00033 -3.13899 -3.14147 0.00038 -0.00215 3.13970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000328 0.000039 0.009630 0.002361 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.924929e-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 1 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 22 22 23 24 6 6 4 7 18 33 18 24 23 8 9 10 12 11 13 14 25 15 26 16 27 17 28 19 29 20 30 19 31 20 32 21 34 35 22 36 23 37 24 38 1.297 1.2963 1.3782 1.3325 1.3858 1.0318 1.3755 1.353 1.4632 1.4854 1.5022 1.4233 1.4252 1.4228 1.4211 1.4114 1.0951 1.4126 1.0965 1.4076 1.094 1.4118 1.0955 1.4134 1.0955 1.414 1.0953 1.417 1.0957 1.4147 1.0954 1.4284 1.0956 1.0954 1.3986 1.091 1.4197 1.0931 1.417 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 18 18 1 1 2 3 3 8 7 7 10 7 7 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 19 11 11 20 12 12 19 13 13 20 4 4 5 14 14 16 15 15 17 18 18 22 21 21 23 6 6 22 5 5 23 3 4 4 4 5 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 18 33 33 24 2 23 23 8 9 9 10 12 12 11 13 13 14 25 25 15 26 26 16 27 27 17 28 28 19 29 29 20 30 30 19 31 31 20 32 32 5 21 21 16 34 34 17 35 35 22 36 36 23 37 37 22 24 24 23 38 38 118.9494 120.7255 122.7125 116.5385 117.7823 123.8827 117.9926 118.1247 116.4317 123.5312 120.0346 120.6722 120.7036 118.6223 120.804 120.3224 118.8717 120.597 119.7232 119.6742 120.5126 119.7266 119.7361 120.6098 118.6143 120.7751 120.5153 119.3713 120.1124 120.3038 119.675 120.0208 120.1576 119.6979 120.1444 120.3379 119.7489 119.9116 120.2143 119.7286 120.057 113.6686 122.7351 123.5952 119.5287 120.2448 120.2262 119.7245 120.1275 120.1478 117.8992 119.6582 122.4422 118.702 121.933 119.3649 120.0487 120.1069 119.8443 122.1765 117.5245 120.299 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 4 4 3 3 33 33 24 24 18 18 1 1 2 2 3 3 9 9 3 3 8 8 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 25 25 9 9 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 4 4 5 5 18 18 36 36 21 21 37 37 6 6 22 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 4 4 7 7 18 18 18 18 18 18 24 24 23 23 23 23 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 18 33 8 9 5 21 5 21 4 21 23 38 22 24 22 24 10 12 10 12 11 13 11 13 14 25 14 25 16 27 16 27 15 26 15 26 17 28 17 28 19 29 19 29 20 30 20 30 19 31 19 31 20 32 20 32 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 35 22 36 22 36 23 37 23 37 6 24 6 24 5 38 5 178.5685 -3.2605 175.9085 -3.5132 178.2122 -2.1565 -0.0677 179.5637 179.807 0.1793 0.0166 -179.9986 0.1506 -179.9793 -179.8027 0.0674 161.8627 -17.6309 -18.6941 161.8123 -58.064 121.4285 122.5342 -57.9734 -179.2447 -0.1102 0.2593 179.3938 179.2281 -1.0991 -0.2757 179.3971 179.4034 -2.4126 -0.0963 178.0877 -178.9168 0.7301 0.5854 -179.7677 -0.1385 179.6195 -179.2734 0.4846 -0.4244 179.4308 -178.6082 1.247 0.1711 179.7176 -179.4946 0.0519 -0.556 179.5529 179.7998 -0.0914 0.0281 -179.7719 -179.729 0.471 0.4583 -179.7054 -179.3962 0.4401 -0.0445 179.7556 -179.5902 0.2099 0.0295 -179.8068 179.9203 0.084 -179.8528 -0.0799 -0.2581 179.5148 0.137 -179.9725 -179.6292 0.2613 179.9124 0.0419 0.0191 -179.8514 -179.9965 0.019 -0.1261 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2181999999998 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13259 0.85895 0.98032 0.90911 1.32840 0.97129 1.05313 0.40915 0.19774 0.35893 1.13259 0.85895 0.98056 0.91078 1.22263 1.07491 1.05417 0.34538 0.26050 0.35934 1.15982 0.83013 0.89460 0.76673 0.93699 1.07696 0.88200 -0.02225 0.17418 0.27974 1.15915 0.83104 0.83014 0.74802 0.94633 0.96867 1.18252 0.11470 0.14820 0.44123 1.15973 0.83036 0.88441 0.74652 0.95536 1.11260 0.86540 -0.05227 0.25679 0.30218 1.15948 0.83053 0.90034 0.55552 1.03054 0.97032 0.99023 0.18386 0.03780 0.29447 1.17429 0.81387 0.75854 0.43141 0.87997 0.92523 0.79440 0.01192 0.07401 0.26747 1.17433 0.81382 0.75538 0.42808 0.89219 0.88925 0.83592 -0.12130 -0.08796 0.04572 1.17430 0.81384 0.75146 0.42813 0.82165 0.89182 0.91614 0.15210 -0.07015 -0.16168 1.17436 0.81396 0.75334 0.54879 0.88290 0.92081 0.82476 0.08806 0.16056 0.21982 1.17436 0.81400 0.75117 0.54060 0.80568 0.90521 0.92013 0.23786 0.05746 0.18906 1.17437 0.81397 0.75352 0.54664 0.90864 0.88868 0.82675 0.19722 0.07694 0.22343 1.17437 0.81396 0.75365 0.54683 0.78926 0.91629 0.91828 0.18272 0.10474 0.17806 1.17438 0.81410 0.75594 0.50881 0.90236 0.89499 0.82491 0.17005 -0.00379 0.18675 1.17439 0.81412 0.75600 0.51536 0.78970 0.90830 0.92215 0.17231 0.07377 0.09733 1.17438 0.81411 0.75556 0.51407 0.88635 0.91146 0.82410 0.01659 0.14897 0.17991 1.17439 0.81411 0.75710 0.51232 0.79403 0.90204 0.92374 0.21394 0.01331 0.11005 1.17443 0.81417 0.78061 0.26996 0.83687 0.91916 0.78441 -0.06964 0.11999 0.19289 1.17439 0.81413 0.75661 0.52256 0.89586 0.90766 0.81417 0.10343 0.11936 0.13181 1.17440 0.81413 0.75672 0.52766 0.79312 0.92375 0.90051 0.20369 0.15089 -0.00941 1.17430 0.81416 0.75220 0.50743 0.94131 0.91670 0.79082 0.03999 0.10747 0.23213 1.17440 0.81403 0.75900 0.54113 0.93335 0.95679 0.72387 0.00984 0.12866 0.20844 1.17428 0.81405 0.76268 0.34988 0.79233 0.94416 0.87478 -0.05444 -0.20283 0.23895 1.17441 0.81407 0.76677 0.54812 0.89490 0.95679 0.73442 0.16736 0.16915 0.19272 0.51798 0.23351 0.51731 0.21570 0.51583 0.22583 0.51639 0.22795 0.51867 0.24815 0.51777 0.24244 0.51875 0.24714 0.51767 0.24381 0.48023 0.19088 0.51864 0.24576 0.51767 0.24245 0.50746 0.20724 0.50518 0.20761 0.50448 0.21028 -8.5577 1.0287 -0.4597 8.6315 -177.5151 -124.4828 -132.6751 -1.7894 -2.4381 3.5911 -32.6241 20.4082 12.2159 -1.7894 -2.4381 3.5911 -431.2629 9.1258 -10.1885 -69.5552 24.5123 -15.1372 -3.7743 13.7640 -12.8359 5.5317 -14113.2844 -3070.7741 -465.8166 437.8741 -449.2179 29.2226 76.2723 -192.4937 -0.8360 -2284.8223 -1883.1773 -619.3183 -38.7852 -37.1660 -25.4359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2181999999998 AuxInfo=1/0/N:19,20,14,16,15,17,10,12,11,13,22,21,24,8,9,23,18,7,5,4,3,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.2,23.1,24.1/rA:38O1O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s1s2;s3;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s4s5;s14s16;s15s17;s18;s21;s6s22;s5s23;s10;s11;s12;s13;s14;s15;s16;s17;s4;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288492 0.000000 7.030422 7.310208 0.000000 6.348208 6.266335 1.378240 0.000000 4.790959 4.139273 3.599389 2.311476 0.000000 1.296980 1.296310 6.475088 5.593269 3.749451 0.000000 8.356947 8.545044 1.332523 2.335180 4.644238 7.766093 0.000000 9.217133 9.680400 2.396724 3.674802 5.968794 8.786008 1.485432 0.000000 9.172010 9.007878 2.498733 2.830821 4.897642 8.409890 1.502197 2.587826 0.000000 10.580859 10.984340 3.683018 4.850728 7.159932 10.124227 2.527699 1.423287 2.992552 0.000000 9.187303 8.813003 3.177059 3.084302 4.756866 8.335020 2.543640 3.699219 1.422821 3.973670 0.000000 8.882599 9.653082 2.830832 4.191058 6.320207 8.635519 2.529741 1.425195 3.874563 2.449557 4.984921 0.000000 10.184209 9.926565 3.591121 3.893881 5.815817 9.387374 2.536103 3.204026 1.421136 3.293692 2.448819 4.437677 0.000000 11.504387 12.098521 4.842783 6.107196 8.409981 11.162098 3.823474 2.462252 4.396031 1.411382 5.363697 2.824627 4.548121 0.000000 10.193148 9.557594 4.520811 4.247864 5.566918 9.236983 3.840598 4.907369 2.461860 4.940178 1.412590 6.254161 2.826362 6.278046 0.000000 9.964733 10.903037 4.228801 5.595080 7.705434 9.831109 3.821735 2.460822 5.034145 2.824009 6.146268 1.407636 5.430301 2.445366 7.352295 0.000000 11.092747 10.584638 4.817484 4.861858 6.487156 10.188812 3.834535 4.547546 2.459757 4.416819 2.825206 5.828399 1.411815 5.603390 2.446401 6.767817 0.000000 4.973273 4.937348 2.402398 1.385760 1.375548 4.211598 3.607701 4.797703 4.214471 6.067555 4.329057 5.020467 5.245914 7.240189 5.414029 6.386421 6.165187 0.000000 11.232759 12.068892 5.068077 6.424857 8.654996 11.037399 4.334419 2.849039 5.251972 2.450111 6.311696 2.450331 5.483036 1.413449 7.370114 1.416960 6.678949 7.383354 0.000000 11.100468 10.416516 5.198506 5.011998 6.380451 10.123270 4.347517 5.256552 2.845400 5.130618 2.449882 6.613257 2.450513 6.387750 1.414049 7.625364 1.414745 6.241356 7.535789 0.000000 4.181354 4.792986 2.862736 2.470076 2.471171 3.767197 4.194323 5.055576 5.158076 6.413286 5.413798 4.895401 6.224901 7.401328 6.625404 6.132281 7.297466 1.428367 7.288418 7.475791 0.000000 2.784097 3.658436 4.257395 3.713392 2.845351 2.497369 5.587866 6.438990 6.491197 7.800957 6.641600 6.185006 7.537774 8.754699 7.775947 7.351052 8.547697 2.421944 8.564832 8.657637 1.398592 0.000000 2.367390 2.368460 5.029043 4.131762 2.424981 1.463197 6.309963 7.364629 6.952462 8.691693 6.921397 7.295087 7.943924 9.763080 7.873569 8.542447 8.778429 2.748823 9.704174 8.750242 2.424618 1.419699 0.000000 3.655927 2.786295 4.732031 3.556498 1.352997 2.495796 5.881440 7.127608 6.236200 8.374782 6.070504 7.315913 7.155546 9.572391 6.853191 8.659402 7.822306 2.336175 9.705503 7.689009 2.796556 2.454748 1.417027 0.000000 11.009979 11.213005 4.027213 4.985965 7.244896 10.446838 2.743516 2.184163 2.633466 1.095099 3.403394 3.444692 2.825015 2.172924 4.151715 3.919046 3.699000 6.294856 3.439187 4.282343 6.843509 8.236551 8.994690 8.522377 0.000000 8.607543 8.309217 3.063644 2.909035 4.428512 7.798400 2.757000 3.904745 2.184901 4.307410 1.096459 5.060749 3.443959 5.648851 2.175799 6.238319 3.921417 3.968811 6.493868 3.441037 4.951341 6.118300 6.418495 5.656671 3.867261 0.000000 7.902092 8.760832 2.501492 3.756674 5.673042 7.707526 2.726145 2.172901 4.185094 3.435801 5.242829 1.094022 4.843328 3.918563 6.566153 2.180424 6.251031 4.343012 3.446320 6.997338 4.033482 5.256193 6.412286 6.551919 4.342607 5.229373 0.000000 10.390599 10.278604 3.777262 4.283355 6.263788 9.670996 2.738337 3.032163 2.178761 3.141844 3.441135 4.055549 1.095522 4.206740 3.921880 4.923498 2.178375 5.579508 4.993170 3.443379 6.407599 7.727331 8.237238 7.560495 2.944709 4.349103 4.486195 0.000000 12.543353 13.086182 5.806387 7.015479 9.323183 12.175520 4.699267 3.451376 5.026755 2.173298 5.877469 3.920160 5.034929 1.095543 6.616619 3.440064 5.888556 8.199890 2.178881 6.627651 8.426008 9.787596 10.765721 10.519602 2.495923 6.212869 5.014084 4.740587 0.000000 10.407497 9.640660 5.257487 4.844259 5.851051 9.412405 4.716365 5.803578 3.451035 5.821124 2.174398 7.132986 3.921580 7.132587 1.095260 8.233551 3.440755 5.858590 8.240994 2.180513 7.084749 8.136048 8.118153 7.048366 5.005451 2.499146 7.415173 5.017087 7.423574 0.000000 9.933722 11.066499 4.883182 6.213207 8.172993 9.933215 4.698866 3.450996 5.998380 3.919654 7.113208 2.170826 6.401836 3.438872 8.357348 1.095661 7.762927 6.827237 2.180965 8.646464 6.366218 7.462298 8.732806 9.008076 5.014702 7.149883 2.511106 5.837047 4.346848 9.232538 0.000000 11.927544 11.384322 5.706297 5.777871 7.341019 11.016724 4.708727 5.259946 3.449190 5.023268 3.920561 6.462998 2.174116 6.057958 3.440167 7.292302 1.095361 7.052870 7.122446 2.180285 8.172570 9.409364 9.623618 8.653445 4.334531 5.016767 6.915580 2.504621 6.246143 4.348057 8.262230 0.000000 6.962422 6.558699 2.121610 1.031810 2.422499 6.066920 2.598607 4.068961 2.498318 5.057042 2.520011 4.832229 3.438116 6.404814 3.462610 6.225711 4.171696 2.064622 6.907405 4.185732 3.372525 4.486553 4.641556 3.773504 4.981628 2.547501 4.545925 4.007471 7.220639 4.046264 6.939169 5.095455 0.000000 12.097500 13.036745 6.138032 7.502048 9.712666 11.971193 5.429981 3.944600 6.319499 3.443221 7.363509 3.442620 6.480127 2.181299 8.382841 2.184264 7.623946 8.423023 1.095563 8.504144 8.248812 9.483935 10.670035 10.733366 4.343569 7.540217 4.352826 5.940919 2.513409 9.241669 2.514854 7.994235 8.000848 0.000000 11.940452 11.105808 6.272066 6.001483 7.173290 10.909111 5.442866 6.325259 3.940763 6.109897 3.442553 7.688305 3.443007 7.307212 2.180417 8.665678 2.181262 7.170999 8.506093 1.095364 8.454013 9.586302 9.578119 8.438897 5.201033 4.345175 8.086048 4.348308 7.445416 2.513869 9.695843 2.513496 5.116070 9.439890 0.000000 4.882597 5.786317 2.554493 2.726279 3.439986 4.678234 3.827970 4.403969 5.032109 5.772785 5.462001 4.035337 6.104596 6.626253 6.781767 5.183094 7.304824 2.184663 6.384812 7.601871 1.091006 2.187111 3.434723 3.885833 6.336560 5.016287 3.138746 6.179053 7.674197 7.325102 5.352965 8.169210 3.744851 7.301194 8.637077 0.000000 2.451083 3.993142 4.971332 4.640033 3.937872 2.706665 6.294886 6.964683 7.334239 8.333253 7.549126 6.513148 8.389507 9.161265 8.740999 7.543960 9.470322 3.434090 8.819356 9.631972 2.183626 1.093112 2.175418 3.441004 8.867662 6.990685 5.533329 8.506189 10.212385 9.112944 7.506508 10.325007 5.485404 9.662428 10.587287 2.562050 0.000000 4.008124 2.471491 5.670629 4.407281 2.096116 2.721739 6.740299 8.053907 6.918635 9.254794 6.630841 8.324069 7.760926 10.498130 7.233019 9.685562 8.272500 3.321001 10.697987 8.032583 3.890014 3.448140 2.183376 1.093478 9.320734 6.253090 7.587934 8.223338 11.416081 7.322830 10.062299 9.065268 4.422984 11.740275 8.673997 4.979026 4.346625 0.000000 0.3703360 0.1098995 0.0869776 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= 255 255 255 255 255 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12051 LenP2D= 38010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.43D-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= 252 253 253 253 253 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1061.84778845825 -1061.86128274860 -0.013494290345 -1062.21372361360 -0.352440865004 -1062.20383867053 0.009884943071 -1062.25756342181 -0.053724751280 -1062.27335561049 -0.015792188680 -1062.27432783542 -0.000972224933 -1062.27507048044 -0.000742645022 -1062.27515608120 -0.000085600759 -1062.27516697427 -0.000010893069 -1062.27512082293 0.000046151345 -1062.27512061315 0.000000209779 -1062.27512116992 -0.000000556769 -1062.27512132439 -0.000000154475 -1062.27512136740 -0.000000043008 -1062.27512137681 -0.000000009415 -1062.27512137760 -0.000000000782 -1062.27512137765 -0.000000000058 -1062.27512137768 -0.000000000021 -1062.27512138 19 1.058305317145e+03 -6.066269657903e+03 2.149851627763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.36685180e+00 4.04734803e-01 -1.80852231e-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 8 8 7 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 0.030601665 -0.094719920 0.007675221 0.056856743 0.080510549 -0.002941722 0.009471352 -0.008150593 0.000915376 0.007677587 -0.005710919 -0.000561233 -0.015505543 -0.005020800 -0.000293013 -0.069040679 0.011578564 -0.003728974 -0.013647954 -0.004700500 -0.000226303 0.011193220 0.010370014 -0.001095115 0.010156243 -0.009011606 0.002947805 -0.004595045 0.006042961 0.002077735 0.004521227 0.001118186 0.006689552 0.006589228 -0.005369701 -0.003977823 -0.002671108 -0.002555784 -0.007657891 -0.008799774 0.000877220 0.006014423 -0.000188395 0.007860261 0.009221760 0.004543304 -0.007754533 -0.005702773 -0.004725730 0.002454096 -0.009995861 0.004808817 0.022680561 -0.001338521 -0.008256995 -0.008361027 0.000760678 -0.004139518 0.010782198 0.000416552 -0.020378587 -0.002320784 -0.000723872 0.016263733 -0.007035757 0.001102340 -0.014420004 0.005018256 -0.000946586 0.009995861 0.003808293 0.000162992 -0.000521773 0.003064343 0.001386456 0.001949472 -0.001703539 0.003245792 0.002631286 0.001634476 -0.001105304 0.000014149 -0.002517666 -0.002358714 -0.003583739 0.000084249 0.002473070 -0.000011289 0.002357581 0.003089316 0.000533731 -0.003541902 -0.002499772 -0.001630464 0.001326263 -0.003206142 0.003571346 -0.000993906 0.000425392 -0.003073824 -0.003341390 -0.000172152 -0.001540270 0.003617034 -0.000129577 -0.000692066 0.001194946 -0.000010466 -0.000583823 0.002336925 -0.000190438 -0.003372386 -0.005906646 0.000257790 0.094719920 0.015857557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1062.29687926536 -1062.29696544871 -0.000086183353 -1062.29696466015 0.000000788558 -1062.29696546619 -0.000000806036 -1062.29696372343 0.000001742757 -1062.29696582799 -0.000002104553 -1062.29696573941 0.000000088579 -1062.29696597736 -0.000000237955 -1062.29696600821 -0.000000030850 -1062.29696600864 -0.000000000426 -1062.29696600871 -0.000000000076 -1062.29696600874 -0.000000000028 -1062.29696601 12 1.057227730799e+03 -6.040477482965e+03 2.137615633173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 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 -18.788255 -18.788035 -14.201075 -14.083315 -14.059464 -14.024440 -10.006741 -9.971444 -9.970646 -9.966050 -9.948179 -9.946465 -9.936136 -9.935645 -9.935343 -9.934077 -9.933441 -9.933120 -9.932623 -9.921391 -9.921045 -9.920333 -9.919829 -9.917773 -1.095961 -0.969497 -0.940358 -0.898677 -0.822239 -0.798669 -0.786715 -0.773317 -0.730809 -0.713492 -0.702536 -0.695203 -0.687762 -0.648925 -0.616581 -0.601188 -0.575638 -0.573692 -0.556867 -0.554038 -0.542226 -0.519795 -0.504181 -0.486206 -0.476934 -0.464299 -0.459348 -0.456290 -0.435375 -0.429847 -0.423531 -0.420980 -0.415956 -0.411457 -0.403482 -0.399568 -0.398969 -0.390501 -0.386441 -0.370246 -0.364462 -0.350309 -0.341635 -0.340206 -0.329336 -0.321870 -0.313790 -0.292861 -0.281691 -0.260109 -0.256688 -0.255622 -0.252450 -0.251041 -0.247078 -0.240104 -0.233497 -0.227857 -0.200756 -0.130086 -0.096831 -0.080033 -0.067833 -0.067149 -0.048786 -0.036321 -0.006860 0.054967 0.066068 0.067443 0.075735 0.080309 0.087542 0.093524 0.107465 0.110129 0.110757 0.117911 0.120920 0.122060 0.128699 0.130293 0.133261 0.140828 0.146768 0.153161 0.165865 0.167030 0.169315 0.183594 0.183886 0.192524 0.200864 0.204418 0.205696 0.220707 0.229577 0.237103 0.245913 0.247390 0.255939 0.258546 0.263250 0.269987 0.273230 0.280573 0.281786 0.288441 0.299289 0.307029 0.310301 0.313918 0.318321 0.321333 0.322626 0.330004 0.334942 0.341107 0.342395 0.346596 0.348932 0.353784 0.357603 0.361660 0.365025 0.372199 0.380499 0.383221 0.384112 0.387374 0.392148 0.397964 0.398614 0.404539 0.406059 0.408628 0.417361 0.422969 0.431954 0.435361 0.443336 0.450505 0.468786 0.473132 0.482319 0.503195 0.508636 0.519015 0.529639 0.533822 0.537795 0.539791 0.550695 0.564858 0.576159 0.580963 0.588996 0.595360 0.600948 0.608922 0.614341 0.618421 0.634346 0.639731 0.640503 0.648861 0.659721 0.670444 0.677203 0.683139 0.694709 0.698562 0.706600 0.739773 0.742961 0.749744 0.759394 0.808195 0.819211 0.828310 0.851990 0.874926 0.883810 0.893653 0.895650 0.905675 0.912468 0.931532 0.937603 0.947294 0.951229 0.983602 0.995730 1.004774 1.016586 1.040070 1.059390 1.086161 1.096029 1.107085 1.122079 1.136061 1.166944 1.174618 1.185194 1.224609 1.231749 1.258289 1.265654 1.310452 1.341951 1.346843 1.375953 1.419879 1.466154 1.484892 1.489985 1.531384 1.554431 1.743263 22.260759 22.271531 22.397808 22.479625 22.509696 22.528271 22.543019 22.548796 22.559877 22.604759 22.607871 22.632026 22.649549 22.671871 22.696209 22.711393 22.749512 22.765769 31.355822 31.451808 31.520501 31.543958 41.459403 41.559346 29.117099 29.117130 22.046924 22.044045 22.045900 22.045929 15.956316 15.953622 15.954057 15.954566 15.954568 15.953846 15.954452 15.954542 15.954057 15.954518 15.955739 15.956041 15.955990 15.955980 15.954137 15.955793 15.955668 15.954395 2.483500 1.995737 2.810719 1.871189 1.723684 1.570262 1.622986 1.868328 1.750964 1.721084 1.607974 1.666626 1.625448 2.008311 1.624932 1.698653 1.612826 1.465031 1.545110 1.777991 1.578730 1.417629 1.208077 1.648433 1.818040 1.670294 1.662512 1.420317 1.357709 1.463197 2.145114 1.447909 1.363656 1.312609 1.410766 1.351198 1.232503 1.445748 1.195916 1.509649 1.282579 1.036665 1.383949 1.104315 1.351481 1.443735 1.374544 1.331555 1.311419 1.684931 1.546721 2.068256 1.981225 1.621140 1.351991 1.151216 2.056446 2.551674 1.663346 2.359784 1.780966 1.616278 1.437571 1.388407 1.417888 1.920997 1.755766 1.613424 2.501123 1.766296 2.013414 1.362027 1.369352 1.643789 2.277608 1.278838 1.695390 1.223393 1.219438 1.262099 1.366762 1.304001 1.337780 1.312555 1.596649 2.134992 1.933079 1.267911 2.325346 1.168385 1.954797 0.958828 1.119921 2.191257 1.087400 1.297913 1.308571 1.216442 1.461932 1.376185 1.886572 1.321510 1.396253 1.479259 1.600872 2.146210 1.392661 1.381977 1.473367 1.530951 1.857853 1.521978 1.445232 1.463392 1.287970 2.276368 1.893011 1.948789 1.562028 1.831114 1.880221 1.639021 1.993507 1.599042 1.645941 1.749714 2.035218 1.827719 1.890113 1.907160 1.832088 1.979672 1.865807 2.458031 1.739594 1.895246 2.100343 2.066057 2.213104 1.673921 1.965232 2.223224 1.855032 2.045042 2.329094 2.227789 2.153366 2.319691 2.299856 2.144222 2.450862 2.290279 1.985262 2.551680 2.799517 2.551079 2.292506 2.259397 3.196426 2.385794 2.233166 2.505757 2.139343 2.206053 2.220004 2.092348 2.279012 2.192869 2.294022 2.450989 2.575539 2.286477 2.687814 2.285815 2.446729 2.302725 2.364178 2.450253 2.256647 2.515053 2.602437 2.680100 2.772444 2.801528 2.917669 2.887558 2.775313 2.924785 2.813742 2.911357 2.855521 2.857698 2.899948 3.018632 2.918105 3.014008 2.911094 2.720962 2.805971 2.673890 2.643076 2.716330 2.647644 2.718428 2.664424 2.692161 2.809934 2.730869 2.759466 2.776160 2.797038 3.329844 3.816305 3.360279 3.299051 2.987602 3.688409 4.200977 4.786686 5.349745 57.410735 57.409153 57.405646 57.410805 57.414099 57.406629 57.405836 57.400879 57.405842 57.401317 57.396329 57.395945 57.395268 57.397517 57.391621 57.387866 57.381294 57.379734 80.066988 80.083743 80.069591 80.052451 105.851899 105.839201 1.057227730799D+03 PT3978.200S 2018-01-10T17:03:14.000+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 O O N 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 -0.199619 -0.199803 0.021107 -0.369991 -0.061087 0.046924 -0.131117 0.374573 0.282379 -0.387354 -0.395531 -0.410157 -0.378171 -0.228504 -0.223421 -0.225515 -0.215032 0.177152 -0.239980 -0.235452 -0.276506 -0.249507 0.306129 -0.418718 0.248508 0.266993 0.258341 0.255657 0.233177 0.239783 0.234107 0.238525 0.328885 0.235603 0.239876 0.285302 0.287211 0.285233 0.00000 -14.02444 -10.00674 -9.97144 -9.97065 -9.96605 -9.94818 -9.94647 -9.93614 -9.93565 -9.93534 -9.93408 -9.93344 -9.93312 -9.93262 -9.92139 -9.92104 -9.92033 -9.91983 -9.91777 -1.09596 -0.96950 -0.94036 -0.89868 -0.82224 -0.79867 -0.78672 -0.77332 -0.73081 -0.71349 -0.70254 -0.69520 -0.68776 -0.64892 -0.61658 -0.60119 -0.57564 -0.57369 -0.55687 -0.55404 -0.54223 -0.51980 -0.50418 -0.48621 -0.47693 -0.46430 -0.45935 -0.45629 -0.43537 -0.42985 -0.42353 -0.42098 -0.41596 -0.41146 -0.40348 -0.39957 -0.39897 -0.39050 -0.38644 -0.37025 -0.36446 -0.35031 -0.34164 -0.34021 -0.32934 -0.32187 -0.31379 -0.29286 -0.28169 -0.26011 -0.25669 -0.25562 -0.25245 -0.25104 -0.24708 -0.24010 -0.23350 -0.22786 -0.20076 -0.13009 -0.09683 -0.08003 -0.06783 -0.06715 -0.04879 -0.03632 -0.00686 0.05497 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36 37 38 O O N 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 -0.225784 -0.224046 -0.028805 -0.374686 -0.059745 0.027858 -0.039776 0.313553 0.244524 -0.365863 -0.393485 -0.373879 -0.367887 -0.234526 -0.218916 -0.227905 -0.217984 0.172915 -0.238317 -0.231378 -0.278425 -0.251551 0.353868 -0.413560 0.252035 0.270192 0.260762 0.262526 0.230231 0.237943 0.230789 0.236137 0.338966 0.233357 0.238248 0.280861 0.290588 0.291165 0.00000 -3.68749594e+00 3.88831007e-01 -1.24822752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.3727 0.9883 -0.3173 9.4300 -180.2434 -121.8333 -136.9379 -2.7789 0.3887 3.1681 -33.9052 24.5049 9.4003 -2.7789 0.3887 3.1681 -501.9244 3.1102 -5.1841 -67.8053 17.7611 -28.9477 9.8114 17.4761 -5.4489 6.7373 -14308.7702 -3132.4395 -369.9356 276.5366 -347.5179 -86.0497 37.9159 -198.4715 -42.0920 -2332.0955 -1942.6202 -660.2376 -49.5215 -36.2458 -73.0503 0 -1062.296966 6.205E-9 4.179E-5 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AuxInfo=1/0/N:19,20,14,16,15,17,10,12,11,13,22,21,24,8,9,23,18,7,5,4,3,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.2,23.1,24.1/rA:38O1O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s1s2;s3;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s4s5;s14s16;s15s17;s18;s21;s6s22;s5s23;s10;s11;s12;s13;s14;s15;s16;s17;s4;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000239173 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H14N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2181999999998 0 1 AuxInfo=1/0/N:19,20,14,16,15,17,10,12,11,13,22,21,24,8,9,23,18,7,5,4,3,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.2,23.1,24.1/rA:38O1O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s1s2;s3;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s4s5;s14s16;s15s17;s18;s21;s6s22;s5s23;s10;s11;s12;s13;s14;s15;s16;s17;s4;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7672.inp" -scrdir="/scratch/" chk=000239173-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239173 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 16 16 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000213 0.000043 0.029144 0.008924 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.108124e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1783.3371092207 268 632 268 83 83 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 38 38 38 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 0 304.2181999999998 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3.177059 3.084302 4.756866 8.335020 2.543640 3.699218 1.422821 3.973670 0.000000 8.882599 9.653082 2.830832 4.191058 6.320207 8.635518 2.529741 1.425196 3.874564 2.449558 4.984922 0.000000 10.184210 9.926565 3.591121 3.893881 5.815817 9.387374 2.536103 3.204025 1.421135 3.293691 2.448819 4.437676 0.000000 11.504388 12.098521 4.842783 6.107197 8.409982 11.162098 3.823474 2.462253 4.396032 1.411382 5.363697 2.824628 4.548121 0.000000 10.193149 9.557595 4.520810 4.247864 5.566919 9.236984 3.840597 4.907368 2.461859 4.940178 1.412589 6.254161 2.826362 6.278046 0.000000 9.964733 10.903038 4.228801 5.595081 7.705434 9.831108 3.821735 2.460822 5.034146 2.824010 6.146268 1.407636 5.430300 2.445366 7.352294 0.000000 11.092748 10.584639 4.817484 4.861858 6.487157 10.188812 3.834535 4.547546 2.459757 4.416818 2.825206 5.828399 1.411815 5.603390 2.446401 6.767817 0.000000 4.973273 4.937348 2.402398 1.385760 1.375549 4.211598 3.607702 4.797703 4.214471 6.067556 4.329057 5.020467 5.245913 7.240190 5.414029 6.386421 6.165187 0.000000 11.232759 12.068893 5.068077 6.424858 8.654997 11.037400 4.334419 2.849040 5.251973 2.450112 6.311696 2.450332 5.483036 1.413449 7.370114 1.416961 6.678949 7.383355 0.000000 11.100468 10.416516 5.198506 5.011998 6.380451 10.123269 4.347516 5.256551 2.845400 5.130617 2.449882 6.613257 2.450512 6.387751 1.414049 7.625364 1.414745 6.241356 7.535789 0.000000 4.181354 4.792987 2.862736 2.470077 2.471171 3.767197 4.194324 5.055576 5.158076 6.413286 5.413798 4.895400 6.224901 7.401329 6.625405 6.132280 7.297467 1.428367 7.288418 7.475791 0.000000 2.784097 3.658436 4.257395 3.713392 2.845350 2.497368 5.587867 6.438990 6.491197 7.800958 6.641601 6.185006 7.537774 8.754700 7.775947 7.351052 8.547697 2.421944 8.564833 8.657637 1.398592 0.000000 2.367391 2.368460 5.029043 4.131762 2.424980 1.463197 6.309963 7.364628 6.952462 8.691693 6.921396 7.295086 7.943924 9.763079 7.873569 8.542446 8.778429 2.748822 9.704174 8.750241 2.424618 1.419699 0.000000 3.655927 2.786296 4.732031 3.556497 1.352996 2.495796 5.881440 7.127607 6.236200 8.374781 6.070504 7.315912 7.155546 9.572391 6.853191 8.659401 7.822306 2.336174 9.705503 7.689009 2.796556 2.454747 1.417027 0.000000 11.009979 11.213005 4.027213 4.985965 7.244896 10.446837 2.743515 2.184163 2.633466 1.095099 3.403394 3.444692 2.825015 2.172924 4.151714 3.919046 3.699000 6.294856 3.439187 4.282343 6.843509 8.236551 8.994689 8.522376 0.000000 8.607544 8.309218 3.063644 2.909035 4.428513 7.798400 2.757000 3.904744 2.184901 4.307410 1.096459 5.060749 3.443959 5.648851 2.175799 6.238319 3.921417 3.968812 6.493868 3.441037 4.951341 6.118300 6.418495 5.656672 3.867260 0.000000 7.902092 8.760832 2.501492 3.756675 5.673043 7.707526 2.726146 2.172901 4.185095 3.435801 5.242829 1.094022 4.843329 3.918563 6.566153 2.180424 6.251031 4.343012 3.446321 6.997338 4.033482 5.256194 6.412285 6.551919 4.342607 5.229373 0.000000 10.390599 10.278605 3.777262 4.283355 6.263788 9.670996 2.738337 3.032163 2.178761 3.141844 3.441136 4.055549 1.095522 4.206740 3.921880 4.923498 2.178375 5.579509 4.993171 3.443379 6.407599 7.727331 8.237238 7.560495 2.944709 4.349103 4.486195 0.000000 12.543353 13.086182 5.806387 7.015479 9.323183 12.175519 4.699266 3.451377 5.026755 2.173298 5.877470 3.920160 5.034929 1.095543 6.616619 3.440063 5.888556 8.199890 2.178880 6.627651 8.426008 9.787597 10.765721 10.519602 2.495924 6.212869 5.014084 4.740587 0.000000 10.407497 9.640660 5.257487 4.844259 5.851051 9.412405 4.716364 5.803577 3.451034 5.821124 2.174398 7.132986 3.921579 7.132587 1.095260 8.233551 3.440755 5.858590 8.240994 2.180513 7.084749 8.136048 8.118153 7.048366 5.005451 2.499146 7.415173 5.017087 7.423574 0.000000 9.933722 11.066500 4.883183 6.213207 8.172993 9.933215 4.698866 3.450996 5.998381 3.919654 7.113209 2.170826 6.401836 3.438872 8.357348 1.095661 7.762927 6.827237 2.180965 8.646464 6.366219 7.462299 8.732807 9.008076 5.014702 7.149884 2.511107 5.837047 4.346847 9.232538 0.000000 11.927545 11.384323 5.706297 5.777871 7.341020 11.016725 4.708727 5.259946 3.449190 5.023267 3.920561 6.462998 2.174116 6.057958 3.440167 7.292302 1.095361 7.052870 7.122446 2.180285 8.172570 9.409364 9.623618 8.653445 4.334531 5.016768 6.915580 2.504621 6.246143 4.348057 8.262230 0.000000 6.962423 6.558699 2.121610 1.031809 2.422499 6.066920 2.598607 4.068961 2.498318 5.057043 2.520011 4.832229 3.438116 6.404815 3.462610 6.225711 4.171696 2.064622 6.907406 4.185732 3.372526 4.486553 4.641556 3.773503 4.981628 2.547501 4.545925 4.007471 7.220639 4.046264 6.939170 5.095456 0.000000 12.097501 13.036745 6.138033 7.502048 9.712666 11.971192 5.429981 3.944600 6.319500 3.443221 7.363509 3.442621 6.480127 2.181299 8.382841 2.184264 7.623945 8.423023 1.095563 8.504144 8.248812 9.483936 10.670035 10.733365 4.343569 7.540217 4.352826 5.940919 2.513408 9.241669 2.514853 7.994234 8.000849 0.000000 11.940452 11.105809 6.272066 6.001483 7.173290 10.909111 5.442866 6.325259 3.940763 6.109897 3.442553 7.688305 3.443007 7.307213 2.180417 8.665678 2.181262 7.170999 8.506093 1.095364 8.454013 9.586302 9.578119 8.438897 5.201033 4.345175 8.086048 4.348308 7.445416 2.513869 9.695843 2.513496 5.116070 9.439890 0.000000 4.882597 5.786318 2.554493 2.726279 3.439987 4.678235 3.827971 4.403968 5.032109 5.772785 5.462002 4.035336 6.104596 6.626252 6.781767 5.183094 7.304824 2.184663 6.384812 7.601871 1.091006 2.187112 3.434724 3.885833 6.336559 5.016288 3.138745 6.179053 7.674196 7.325102 5.352965 8.169210 3.744851 7.301194 8.637077 0.000000 2.451083 3.993143 4.971331 4.640033 3.937872 2.706665 6.294886 6.964683 7.334239 8.333253 7.549126 6.513147 8.389506 9.161264 8.740999 7.543959 9.470322 3.434090 8.819356 9.631972 2.183626 1.093113 2.175418 3.441004 8.867661 6.990686 5.533329 8.506189 10.212384 9.112944 7.506508 10.325007 5.485404 9.662428 10.587287 2.562050 0.000000 4.008126 2.471492 5.670629 4.407281 2.096116 2.721740 6.740299 8.053906 6.918635 9.254793 6.630841 8.324068 7.760926 10.498130 7.233018 9.685561 8.272499 3.321001 10.697987 8.032582 3.890014 3.448140 2.183377 1.093478 9.320733 6.253090 7.587934 8.223337 11.416081 7.322830 10.062299 9.065268 4.422983 11.740275 8.673996 4.979027 4.346626 0.000000 C18H14N4O2 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 0 304.2181999999998 AuxInfo=1/0/N:19,20,14,16,15,17,10,12,11,13,22,21,24,8,9,23,18,7,5,4,3,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.2,23.1,24.1/rA:38O1O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s1s2;s3;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s4s5;s14s16;s15s17;s18;s21;s6s22;s5s23;s10;s11;s12;s13;s14;s15;s16;s17;s4;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3703360 0.1098995 0.0869776 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= 14878 NPrTT= 77574 LenC2= 12051 LenP2D= 38010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.43D-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= 252 252 253 253 253 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1061.86085486966 -1062.00663337429 -0.145778504630 -1062.18870773972 -0.182074365434 -1058.85875076065 3.329956979076 -1062.01095902801 -3.152208267366 -1062.11660103353 -0.105642005519 -1062.24550120678 -0.128900173243 -1062.28316089220 -0.037659685422 -1062.29482761996 -0.011666727763 -1062.29677751396 -0.001949893999 -1062.29692727110 -0.000149757142 -1062.29695160021 -0.000024329107 -1062.29694775357 0.000003846634 -1062.29694649076 0.000001262810 -1062.29694834410 -0.000001853339 -1062.29694829700 0.000000047100 -1062.29694835665 -0.000000059644 -1062.29694837713 -0.000000020487 -1062.29694837835 -0.000000001212 -1062.29694837876 -0.000000000418 -1062.29694837877 -0.000000000007 -1062.29694838 21 1.057227807358e+03 -6.040477558328e+03 2.137615693371e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418936. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 2.59D+03 4.47D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 9.69D+02 8.53D+00. 114 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 2.45D+00 1.37D-01. 114 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 3.08D-03 6.83D-03. 98 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 7.67D-07 9.53D-05. 21 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 7.88D-11 1.58D-06. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.43D-14 2.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 578 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 503.579 -10.009 276.745 5.052 -4.337 119.606 1044.900 -9.550 596.807 17.219 -7.870 221.522 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3800.400S 2018-01-10T17:19:30.000+01:00 -18.78825 -18.78804 -14.20107 -14.08332 -14.05946 -14.02444 -10.00674 -9.97144 -9.97064 -9.96605 -9.94818 -9.94646 -9.93613 -9.93565 -9.93534 -9.93408 -9.93344 -9.93312 -9.93262 -9.92139 -9.92104 -9.92033 -9.91983 -9.91777 -1.09596 -0.96950 -0.94036 -0.89867 -0.82224 -0.79867 -0.78671 -0.77332 -0.73081 -0.71349 -0.70254 -0.69520 -0.68776 -0.64892 -0.61658 -0.60119 -0.57564 -0.57369 -0.55687 -0.55404 -0.54223 -0.51979 -0.50418 -0.48620 -0.47693 -0.46430 -0.45935 -0.45629 -0.43537 -0.42985 -0.42353 -0.42098 -0.41596 -0.41146 -0.40348 -0.39957 -0.39897 -0.39050 -0.38644 -0.37024 -0.36446 -0.35031 -0.34164 -0.34021 -0.32934 -0.32187 -0.31379 -0.29286 -0.28169 -0.26011 -0.25669 -0.25562 -0.25245 -0.25104 -0.24708 -0.24010 -0.23350 -0.22786 -0.20075 -0.13009 -0.09683 -0.08003 -0.06783 -0.06715 -0.04879 -0.03632 -0.00686 0.05497 0.06607 0.06744 0.07574 0.08031 0.08754 0.09353 0.10747 0.11013 0.11076 0.11791 0.12092 0.12206 0.12870 0.13029 0.13326 0.14083 0.14677 0.15316 0.16587 0.16703 0.16932 0.18360 0.18389 0.19253 0.20086 0.20442 0.20570 0.22070 0.22958 0.23712 0.24592 0.24742 0.25595 0.25855 0.26326 0.27000 0.27323 0.28057 0.28178 0.28845 0.29929 0.30703 0.31031 0.31392 0.31832 0.32134 0.32263 0.33000 0.33494 0.34111 0.34240 0.34660 0.34893 0.35379 0.35761 0.36166 0.36503 0.37222 0.38050 0.38322 0.38411 0.38737 0.39215 0.39796 0.39862 0.40454 0.40607 0.40863 0.41736 0.42296 0.43195 0.43536 0.44333 0.45051 0.46879 0.47313 0.48232 0.50319 0.50864 0.51901 0.52963 0.53382 0.53779 0.53979 0.55069 0.56486 0.57616 0.58096 0.58900 0.59536 0.60095 0.60892 0.61434 0.61842 0.63435 0.63974 0.64050 0.64886 0.65972 0.67044 0.67720 0.68314 0.69471 0.69857 0.70660 0.73978 0.74296 0.74974 0.75940 0.80820 0.81922 0.82831 0.85199 0.87494 0.88381 0.89365 0.89565 0.90568 0.91247 0.93153 0.93760 0.94730 0.95124 0.98360 0.99574 1.00477 1.01659 1.04007 1.05940 1.08617 1.09604 1.10708 1.12208 1.13607 1.16695 1.17462 1.18519 1.22461 1.23175 1.25829 1.26565 1.31045 1.34194 1.34684 1.37596 1.41989 1.46615 1.48489 1.48999 1.53140 1.55443 1.74326 22.26076 22.27153 22.39781 22.47963 22.50970 22.52827 22.54302 22.54880 22.55988 22.60476 22.60788 22.63203 22.64955 22.67187 22.69621 22.71140 22.74951 22.76577 31.35582 31.45181 31.52050 31.54396 41.45940 41.55935 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 O O N 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 -0.225788 -0.224046 -0.028829 -0.374705 -0.059761 0.027851 -0.039713 0.313548 0.244538 -0.365867 -0.393525 -0.373902 -0.367906 -0.234552 -0.218901 -0.227875 -0.217995 0.172957 -0.238332 -0.231373 -0.278440 -0.251526 0.353846 -0.413520 0.252027 0.270198 0.260796 0.262520 0.230245 0.237940 0.230781 0.236148 0.338972 0.233361 0.238245 0.280847 0.290572 0.291163 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 O O N N N N C C C C C C C C C C C C C C C C C C -0.225788 -0.224046 -0.028829 -0.035733 -0.059761 0.027851 -0.039713 0.313548 0.244538 -0.113840 -0.123327 -0.113106 -0.105385 -0.004307 0.019039 0.002906 0.018154 0.172957 -0.004971 0.006872 0.002407 0.039047 0.353846 -0.122358 0.00000 3.68647173e+00 4.17470481e-01 -1.13368043e-02 5.03579421e+02 -1.00087663e+01 2.76744519e+02 5.05164762e+00 -4.33725700e+00 1.19605539e+02 -4.8345 -0.4765 0.0003 0.0005 0.0006 3.4031 25.2542 31.7986 36.3934 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2108 31.7960 36.3884 44.7909 60.0079 67.4478 76.6697 85.3008 128.4992 165.8351 193.0676 211.8501 228.2745 275.3240 278.4558 293.6128 338.9647 391.8333 399.8083 405.9323 424.0080 434.3357 471.3157 489.4534 494.9271 515.7897 598.5093 609.0415 611.4855 615.5940 638.6583 651.0133 670.9528 672.7845 694.9126 699.2772 714.0922 735.7087 763.1447 770.3100 780.9737 785.9051 850.5077 855.1736 857.1936 866.3966 931.1577 937.6433 952.3323 958.3473 978.4677 985.7986 987.9823 988.5402 989.3744 1001.6455 1001.9569 1005.0708 1023.8982 1030.1477 1073.8028 1082.1997 1090.6806 1104.9632 1126.9079 1172.9936 1176.4714 1178.1520 1191.4555 1193.1073 1220.8281 1253.9673 1291.8537 1307.7812 1319.1578 1325.7852 1345.9574 1370.2103 1372.3044 1382.4395 1405.2114 1426.8430 1433.6819 1438.7793 1475.3167 1482.6269 1504.0389 1530.0000 1558.0599 1580.1191 1583.9637 1590.9493 1606.4821 1610.0830 3127.9480 3128.3618 3133.4726 3137.5506 3144.9485 3150.5820 3155.3209 3161.2315 3170.1425 3171.3852 3172.0768 3178.8857 3201.1964 3392.0313 5.2171 6.5638 6.9444 5.1455 4.1215 4.9633 6.3978 6.1978 7.2160 6.6695 7.2189 4.8064 5.9042 5.5137 7.4785 5.4318 4.9742 6.9614 2.9147 2.9214 4.0066 5.8172 4.4453 4.0866 3.0320 6.1952 6.1649 5.9838 7.9257 6.4945 6.4719 3.5337 7.0942 5.8478 1.6874 1.6919 1.8500 3.2469 5.2392 4.4996 2.2034 2.6209 3.5228 1.5893 1.3074 1.2448 1.6430 1.4152 1.4261 3.3462 3.6369 1.5516 3.9306 3.1682 1.7987 1.3213 1.3217 1.3160 2.4724 1.9948 2.9840 1.6287 1.9007 2.3505 1.6554 1.1346 1.0545 2.0429 1.2564 1.1723 7.9252 1.8015 1.8350 1.7875 1.3575 1.9052 7.1779 5.6543 5.7656 7.7526 3.9100 2.3591 2.3254 2.3349 2.2172 2.3940 4.2596 4.1721 6.7975 5.7942 6.1442 6.8144 5.9468 6.0866 1.0868 1.0850 1.0872 1.0883 1.0921 1.0930 1.0965 1.0960 1.1016 1.1001 1.0929 1.0903 1.0971 1.0751 0.0020 0.0039 0.0054 0.0061 0.0087 0.0133 0.0222 0.0266 0.0702 0.1081 0.1585 0.1271 0.1813 0.2463 0.3416 0.2759 0.3367 0.6297 0.2745 0.2836 0.4244 0.6466 0.5818 0.5768 0.4376 0.9711 1.3011 1.3077 1.7461 1.4501 1.5553 0.8824 1.8816 1.5595 0.4801 0.4874 0.5558 1.0355 1.7978 1.5731 0.7918 0.9537 1.5014 0.6848 0.5660 0.5506 0.8393 0.7331 0.7621 1.8107 2.0515 0.8884 2.2605 1.8241 1.0374 0.7810 0.7818 0.7832 1.5272 1.2473 2.0272 1.1238 1.3321 1.6909 1.2386 0.9198 0.8599 1.6707 1.0509 0.9832 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