Gaussian 09 GINC-KIMIK2124 CBGUSER 000031996 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.1912999999999 0 1 AuxInfo=1/0/N:13,12,11,10,8,9,16,17,18,19,6,5,15,4,7,14,2,3,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:32N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s7s8;s4;s5;s10;s11s12;s1s2;s14;s15;s15;s3s16;s3s17;s6;s8;s9;s10;s11;s12;s13;s16;s17;s2;s2;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27072.inp" -scrdir="/scratch/" chk=000031996.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000031996 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 7 14 14 29 30 18 19 5 6 10 8 11 7 20 9 9 21 22 12 23 13 24 13 25 26 15 16 17 18 27 19 28 31 32 1.3987 1.3088 1.3812 1.0142 1.0142 1.3519 1.3519 1.4152 1.4044 1.4044 1.4045 1.4044 1.3951 1.0889 1.3916 1.3952 1.088 1.087 1.3951 1.0881 1.3952 1.0881 1.3916 1.0861 1.086 1.4998 1.368 1.368 1.3856 1.0833 1.3856 1.0827 1.0852 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 14 29 18 5 5 6 4 4 8 4 4 7 1 1 6 5 5 9 7 7 8 4 4 12 5 5 13 10 10 13 11 11 12 1 1 2 14 14 16 15 15 18 15 15 19 3 3 16 3 3 17 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 29 30 30 19 6 10 10 8 11 11 7 20 20 6 9 9 9 21 21 8 22 22 12 23 23 13 24 24 13 25 25 12 26 26 2 15 15 16 17 17 18 27 27 19 28 28 16 31 31 17 32 32 119.3268 121.489 122.6415 115.7453 116.3694 119.2814 119.2702 121.4484 119.2689 119.2824 121.4486 120.6883 119.9763 119.3355 119.9853 119.9873 120.0274 120.6708 120.5387 118.7906 120.0632 120.5479 119.3889 120.6841 120.5383 118.7776 120.6714 120.5462 118.7824 120.0423 119.9483 120.0094 120.0495 119.9475 120.003 126.2802 116.319 117.4005 118.469 118.4638 123.0672 116.2424 123.7792 119.9753 116.2373 124.1926 119.5551 124.0382 115.1673 120.7943 124.0455 115.1563 120.7973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 29 29 30 30 19 19 18 18 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 8 8 4 4 20 20 1 1 6 6 5 5 21 21 4 4 23 23 5 5 24 24 10 10 25 25 1 1 2 2 14 14 17 17 14 14 16 16 15 15 27 27 15 15 28 28 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 7 7 14 14 14 14 14 14 18 18 19 19 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 9 2 15 1 15 1 15 16 31 17 32 8 11 8 11 7 20 7 20 12 23 12 23 9 21 9 21 13 24 13 24 1 9 1 9 8 22 8 22 7 22 7 22 13 25 13 25 12 26 12 26 11 26 11 26 16 17 16 17 18 27 18 27 19 28 19 28 3 31 3 31 3 32 3 32 -89.999 90.0011 0.0809 179.8633 -0.7783 179.4415 174.9962 -4.784 0.0054 -179.844 -0.0189 -179.6715 0.0141 179.9955 179.9848 -0.0338 -0.0228 -179.9798 -179.9928 0.0502 0.0401 -179.9787 -179.9898 -0.0087 0.0038 179.9968 -179.9772 0.0158 0.0057 -179.9864 179.9866 -0.0055 -179.9865 0.0134 -0.0293 179.9706 -179.9952 0.0112 0.0048 -179.9887 -0.0134 179.9802 179.9935 -0.0129 -0.0177 179.9894 -179.9992 0.0079 0.017 179.9976 -179.9908 -0.0102 -0.0111 -179.9916 179.9818 0.0013 -29.9962 150.0036 149.8061 -30.1941 -179.9952 -0.6406 0.0049 179.3596 179.9833 -1.4395 -0.0169 178.5603 0.0012 179.8425 -179.3795 0.4618 0.0245 179.6584 -178.6226 1.0114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8491 LenP2D= 27877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.22D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00491 0.00864 0.01814 0.01983 0.01985 0.02002 0.02012 0.02082 0.02091 0.02092 0.02095 0.02104 0.02117 0.02162 0.02166 0.02171 0.02181 0.02194 0.02284 0.02299 0.02313 0.02353 0.02374 0.02452 0.02471 0.02566 0.03057 0.04033 0.13381 0.14954 0.15889 0.15975 0.15989 0.15999 0.16000 0.16000 0.16006 0.16013 0.16023 0.16086 0.16214 0.21975 0.22006 0.22249 0.22639 0.22751 0.23235 0.23546 0.24016 0.24547 0.24871 0.24971 0.26432 0.31118 0.34405 0.34945 0.35036 0.35043 0.35103 0.35185 0.35272 0.35326 0.35377 0.35427 0.35652 0.35852 0.37391 0.39039 0.41280 0.41855 0.43484 0.43813 0.43967 0.45219 0.45399 0.45656 0.45765 0.45802 0.46165 0.46720 0.47045 0.48211 0.48443 0.49527 0.51555 0.53139 0.54141 0.55671 0.69845 RFO step: Lambda=-2.72559757D-08. 1 2 0.00068640 0.00000022 0.00000036 0.00000034 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 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 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 2.67914 2.49234 2.62606 1.92625 1.91903 2.58884 2.57959 2.74013 2.70630 2.71361 2.71352 2.70681 2.66442 2.07353 2.72419 2.62995 2.07244 2.06823 2.64031 2.07282 2.64149 2.07272 2.70559 2.07064 2.07008 2.83294 2.67991 2.68107 2.66378 2.06594 2.67154 2.07075 2.07012 2.07107 2.15395 2.08323 2.12804 2.07055 2.03488 2.08352 2.07068 2.12896 2.06738 2.08163 2.13411 2.11539 2.07476 2.09192 2.15637 2.04813 2.07539 2.11542 2.07474 2.09298 2.10887 2.05547 2.11883 2.10894 2.07566 2.09858 2.10852 2.07463 2.10003 2.10160 2.09584 2.08575 2.09498 2.09987 2.08833 2.18177 2.05731 2.04377 2.07906 2.15257 2.05155 2.08183 2.07462 2.12672 2.07960 2.13405 2.06898 2.15885 2.01781 2.10652 2.15959 2.02058 2.10301 -0.96990 2.25998 -0.09727 3.07274 -0.01096 3.10242 3.07380 -0.09601 -0.00648 3.13653 0.00884 -3.12843 0.02282 -3.13062 -3.12425 0.00549 -0.01918 -3.11020 3.12808 0.03706 -0.00632 3.13259 3.12964 -0.01463 -0.00410 3.12746 -3.13346 -0.00191 -0.00103 -3.14081 3.12825 -0.01154 -3.05536 -0.00335 0.03517 3.08718 3.08015 -0.05567 0.02260 -3.11322 -0.01880 3.11681 3.13293 -0.01465 0.00262 3.14119 -3.13625 0.00232 -0.00277 -3.14133 3.13700 -0.00157 0.00201 3.14059 -3.13658 0.00200 -0.29359 2.84886 2.87415 -0.26658 -3.12970 0.01832 0.01108 -3.12409 3.13183 -0.04613 -0.00892 3.09631 -0.00349 3.13661 3.13148 -0.01160 -0.00117 3.13591 -3.10777 0.02931 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 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 0.00004 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00004 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00000 -0.00003 -0.00003 0.00006 -0.00003 0.00002 0.00001 -0.00003 0.00006 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00014 0.00023 -0.00017 0.00009 0.00025 -0.00002 0.00014 -0.00012 0.00000 0.00000 -0.00004 -0.00001 0.00005 0.00001 0.00004 -0.00001 -0.00004 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00002 0.00001 -0.00002 -0.00004 0.00007 -0.00002 0.00002 -0.00007 -0.00002 -0.00004 0.00006 0.00004 -0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00012 0.00009 0.00036 0.00033 -0.00003 -0.00008 0.00000 -0.00005 -0.00001 -0.00002 -0.00004 -0.00005 0.00002 0.00002 0.00007 0.00007 0.00006 0.00003 0.00007 0.00004 -0.00004 -0.00004 0.00001 -0.00002 -0.00001 0.00006 -0.00008 0.00008 -0.00005 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 0.00010 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0.00061 0.00006 0.00008 0.00006 0.00008 -0.00002 0.00012 -0.00001 0.00013 -0.00008 -0.00008 -0.00010 -0.00010 -0.00002 -0.00009 -0.00015 -0.00023 -0.00006 -0.00001 -0.00002 -0.00001 0.00000 0.00006 -0.00007 0.00005 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00007 -0.00005 -0.00006 0.00001 0.00006 0.00000 0.00000 0.00000 0.00018 0.00002 0.00006 -0.00008 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 0.00003 0.00001 -0.00004 -0.00006 0.00007 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00002 -0.00011 0.00011 0.00000 0.00001 -0.00007 0.00006 0.00000 0.00008 -0.00008 -0.00002 -0.00002 0.00003 0.00000 0.00005 -0.00005 0.00020 0.00050 -0.00022 0.00021 0.00040 -0.00003 0.00037 -0.00006 0.00005 0.00005 -0.00004 0.00006 0.00002 0.00000 0.00000 -0.00002 0.00003 0.00006 0.00005 0.00008 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00022 -0.00008 0.00019 -0.00011 -0.00021 -0.00023 0.00008 0.00006 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00056 0.00054 0.00096 0.00094 0.00004 0.00000 0.00006 0.00003 -0.00003 0.00010 -0.00005 0.00008 -0.00006 -0.00006 -0.00003 -0.00003 0.00004 -0.00006 -0.00008 -0.00019 2.67908 2.49233 2.62604 1.92624 1.91903 2.58890 2.57953 2.74018 2.70627 2.71360 2.71350 2.70680 2.66446 2.07353 2.72417 2.62997 2.07244 2.06823 2.64032 2.07282 2.64150 2.07272 2.70558 2.07064 2.07008 2.83295 2.67999 2.68102 2.66372 2.06595 2.67160 2.07075 2.07011 2.07108 2.15413 2.08326 2.12810 2.07046 2.03490 2.08352 2.07066 2.12899 2.06737 2.08163 2.13412 2.11542 2.07478 2.09188 2.15631 2.04820 2.07536 2.11544 2.07473 2.09297 2.10888 2.05551 2.11878 2.10895 2.07567 2.09857 2.10853 2.07464 2.10001 2.10160 2.09581 2.08577 2.09497 2.09985 2.08836 2.18179 2.05726 2.04379 2.07896 2.15268 2.05155 2.08183 2.07455 2.12679 2.07960 2.13414 2.06890 2.15884 2.01779 2.10655 2.15958 2.02063 2.10296 -0.96970 2.26048 -0.09749 3.07296 -0.01055 3.10239 3.07416 -0.09608 -0.00643 3.13658 0.00880 -3.12837 0.02284 -3.13062 -3.12425 0.00548 -0.01915 -3.11014 3.12813 0.03714 -0.00632 3.13261 3.12962 -0.01463 -0.00411 3.12745 -3.13347 -0.00190 -0.00100 -3.14081 3.12826 -0.01155 -3.05514 -0.00343 0.03536 3.08707 3.07994 -0.05590 0.02268 -3.11316 -0.01884 3.11679 3.13289 -0.01467 0.00262 3.14120 -3.13627 0.00231 -0.00279 -3.14134 3.13699 -0.00156 0.00202 3.14059 -3.13658 0.00199 -0.29303 2.84940 2.87511 -0.26565 -3.12966 0.01832 0.01114 -3.12406 3.13180 -0.04603 -0.00897 3.09639 -0.00355 3.13655 3.13145 -0.01163 -0.00113 3.13585 -3.10785 0.02913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.002904 0.000686 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.798617e-08 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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 7 14 14 29 30 18 19 5 6 10 8 11 7 20 9 9 21 22 12 23 13 24 13 25 26 15 16 17 18 27 19 28 31 32 1.4177 1.3189 1.3896 1.0193 1.0155 1.37 1.3651 1.45 1.4321 1.436 1.4359 1.4324 1.4099 1.0973 1.4416 1.3917 1.0967 1.0945 1.3972 1.0969 1.3978 1.0968 1.4317 1.0957 1.0954 1.4991 1.4181 1.4188 1.4096 1.0933 1.4137 1.0958 1.0955 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 14 14 29 18 5 5 6 4 4 8 4 4 7 1 1 6 5 5 9 7 7 8 4 4 12 5 5 13 10 10 13 11 11 12 1 1 2 14 14 16 15 15 18 15 15 19 3 3 16 3 3 17 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 29 30 30 19 6 10 10 8 11 11 7 20 20 6 9 9 9 21 21 8 22 22 12 23 23 13 24 24 13 25 25 12 26 26 2 15 15 16 17 17 18 27 27 19 28 28 16 31 31 17 32 32 123.4121 119.3606 121.9279 118.6335 116.5902 119.3771 118.6415 121.9806 118.4524 119.2687 122.2753 121.2032 118.8752 119.8583 123.5511 117.349 118.911 121.2049 118.8738 119.9189 120.8292 117.7697 121.4002 120.8332 118.9267 120.24 120.8096 118.8678 120.3226 120.4125 120.0828 119.5045 120.0335 120.3138 119.6525 125.0065 117.8751 117.0996 119.1216 123.3331 117.5452 119.2798 118.8668 121.8523 119.152 122.2723 118.5439 123.6932 115.6119 120.6948 123.7353 115.7707 120.4936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 7 7 29 29 30 30 19 19 18 18 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 8 8 4 4 20 20 1 1 6 6 5 5 21 21 4 4 23 23 5 5 24 24 10 10 25 25 1 1 2 2 14 14 17 17 14 14 16 16 15 15 27 27 15 15 28 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 7 7 14 14 14 14 14 14 18 18 19 19 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 9 2 15 1 15 1 15 16 31 17 32 8 11 8 11 7 20 7 20 12 23 12 23 9 21 9 21 13 24 13 24 1 9 1 9 8 22 8 22 7 22 7 22 13 25 13 25 12 26 12 26 11 26 11 26 16 17 16 17 18 27 18 27 19 28 19 28 3 31 3 31 3 32 3 -55.5711 129.4871 -5.573 176.0551 -0.6279 177.7554 176.1156 -5.5012 -0.3713 179.71 0.5066 -179.2459 1.3073 -179.3715 -179.0065 0.3146 -1.0991 -178.2015 179.2256 2.1232 -0.3622 179.484 179.3154 -0.8384 -0.2347 179.1903 -179.5343 -0.1093 -0.0588 -179.9554 179.2352 -0.6613 -175.0592 -0.1919 2.015 176.8824 176.4797 -3.1897 1.2947 -178.3746 -1.0773 178.5799 179.5036 -0.8392 0.1502 179.9771 -179.694 0.1329 -0.1585 -179.9848 179.7366 -0.0897 0.115 179.9425 -179.7129 0.1146 -16.8215 163.2278 164.6765 -15.2742 -179.3184 1.0495 0.6351 -178.9969 179.4405 -2.643 -0.5109 177.4056 -0.2001 179.7146 179.4205 -0.6647 -0.0672 179.6741 -178.0619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.1912999999999 AuxInfo=1/0/N:13,12,11,10,8,9,16,17,18,19,6,5,15,4,7,14,2,3,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:32N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s7s8;s4;s5;s10;s11s12;s1s2;s14;s15;s15;s3s16;s3s17;s6;s8;s9;s10;s11;s12;s13;s16;s17;s2;s2;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400000 0.000000 4.969803 5.036159 0.000000 3.708603 4.472765 8.521863 0.000000 4.207485 4.904868 9.137973 1.415198 0.000000 2.419336 3.450418 7.141688 1.404394 2.432957 0.000000 1.398667 2.813159 6.349645 2.432843 2.808818 1.395148 0.000000 3.692379 4.459828 8.511248 2.432861 1.404464 2.788743 2.414279 0.000000 2.416321 3.449401 7.142625 2.808300 2.432777 2.413760 1.391636 1.395245 0.000000 4.869387 5.482669 9.464151 1.404409 2.432829 2.450051 3.723912 3.712084 4.212639 0.000000 5.611790 6.168237 10.536118 2.432961 1.404384 3.712197 4.213132 2.450094 3.723896 2.788759 0.000000 6.117174 6.630840 10.812407 2.432783 2.808491 3.723853 4.865571 4.212884 5.060457 1.395124 2.414107 0.000000 6.426705 6.924899 11.296322 2.808514 2.432699 4.212839 5.060748 3.723899 4.865417 2.413930 1.395227 1.391648 0.000000 1.308821 1.381168 4.249021 4.467098 4.981016 3.202083 2.337200 4.452002 3.199478 5.552682 6.356184 6.806687 7.148845 0.000000 2.388083 2.462424 2.749246 5.866991 6.434562 4.529203 3.693510 5.854091 4.528505 6.887800 7.823065 8.192642 8.601462 1.499774 0.000000 2.800619 3.642655 2.417520 6.264901 6.968032 4.867297 4.177053 6.482526 5.157182 7.187975 8.366633 8.544374 9.063932 2.465092 1.367981 0.000000 3.567973 2.858359 2.417559 6.918956 7.374305 5.653064 4.758907 6.691848 5.389562 7.959757 8.728357 9.219936 9.560758 2.465030 1.367986 2.405180 0.000000 4.160394 4.760654 1.351884 7.646537 8.347138 6.246604 5.548680 7.816492 6.465742 8.540153 9.747452 9.906478 10.447760 3.718296 2.338254 1.385582 2.728750 0.000000 4.687944 4.218109 1.351868 8.167342 8.674114 6.849500 5.979481 7.983223 6.644329 9.170607 10.045848 10.469017 10.862483 3.718185 2.338166 2.728627 1.385551 2.297519 0.000000 2.640706 3.598101 6.832278 2.164778 3.422730 1.088924 2.149601 3.877609 3.395752 2.693274 4.593955 4.083028 4.856194 3.265303 4.387734 4.542670 5.571050 5.871195 6.663691 0.000000 4.557332 5.205968 9.203295 3.425512 2.170052 3.876550 3.391477 1.087997 2.143044 4.598668 2.702646 4.863660 4.092278 5.256037 6.606655 7.292140 7.331469 8.582084 8.614059 4.965330 0.000000 2.657495 3.612541 6.858236 3.895305 3.411939 3.402751 2.157794 2.148713 1.087045 5.299596 4.596155 6.118558 5.827757 3.282568 4.410253 5.103450 5.108538 6.303012 6.306995 4.296762 2.452694 0.000000 5.012699 5.603391 9.266146 2.170072 3.425561 2.702623 4.092209 4.598728 4.863402 1.088086 3.876655 2.142867 3.391209 5.619408 6.827530 7.004728 7.933372 8.302458 9.065320 2.487338 5.557351 5.936270 0.000000 6.243329 6.754053 11.136771 3.425678 2.170110 4.598865 4.864008 2.702770 4.092416 3.876626 1.088058 3.391357 2.142988 6.972224 8.432545 9.038970 9.261314 10.403574 10.588717 5.553655 2.498200 4.779950 4.964373 0.000000 7.019315 7.476160 11.577913 3.414865 3.894587 4.600869 5.831399 5.298970 6.119743 2.153797 3.398545 1.086096 2.151321 7.673231 9.015984 9.310531 10.053574 10.647430 11.274303 4.776407 5.934040 7.186164 2.461171 4.284859 0.000000 7.495604 7.936649 12.373270 3.894555 3.414757 5.298870 6.120024 4.600930 5.831295 3.398291 2.153835 2.151207 1.086040 8.208563 9.670200 10.147683 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15958 0.83046 0.86455 0.78162 0.95143 0.96101 1.06477 -0.04691 0.30980 0.24650 1.15904 0.83134 0.81814 0.73473 1.00433 1.18376 0.97212 0.23711 0.52245 0.18729 1.15978 0.83032 0.89542 0.72647 1.16690 0.87829 0.88107 0.26997 0.09536 0.08302 1.17428 0.81376 0.75959 0.37837 0.93766 0.92304 0.78800 -0.11956 -0.24749 0.17574 1.17426 0.81379 0.75820 0.39107 0.93656 0.92042 0.79971 -0.10634 -0.24707 0.17499 1.17428 0.81393 0.74516 0.55510 0.92033 0.92723 0.80393 0.13381 0.25847 0.25820 1.17431 0.81392 0.76252 0.36919 0.87052 0.94336 0.80417 -0.09979 -0.12260 0.20224 1.17435 0.81397 0.75218 0.54493 0.92836 0.93076 0.76918 0.12376 0.14769 0.23786 1.17432 0.81400 0.74854 0.54162 0.93446 0.91982 0.78998 0.10110 0.15469 0.24413 1.17433 0.81400 0.75213 0.53629 0.92814 0.92797 0.77891 0.10244 0.18676 0.24276 1.17435 0.81398 0.75330 0.53508 0.92412 0.93425 0.77185 0.06989 0.20543 0.24239 1.17437 0.81410 0.75496 0.51324 0.93117 0.92677 0.77002 0.04852 0.08034 0.23820 1.17436 0.81412 0.75357 0.51442 0.94287 0.91326 0.77616 0.15709 -0.02124 0.22970 1.17444 0.81401 0.77804 0.31191 0.92559 0.78299 0.83657 0.00996 0.18896 0.07438 1.17431 0.81381 0.76569 0.37048 0.91257 0.85852 0.86921 -0.11152 -0.00704 0.00791 1.17430 0.81394 0.75587 0.53110 0.95149 0.85438 0.85253 0.05896 0.16245 0.13679 1.17427 0.81398 0.74939 0.52203 0.93906 0.86604 0.86677 -0.00531 0.20380 0.21213 1.17439 0.81412 0.76962 0.48145 0.91734 0.84211 0.84559 0.14341 0.18039 0.19202 1.17438 0.81412 0.76901 0.48217 0.95446 0.82292 0.82803 0.17636 0.17324 0.16640 0.51714 0.22478 0.51978 0.23850 0.51747 0.22665 0.52054 0.23586 0.52046 0.23742 0.52083 0.24643 0.52076 0.24668 0.51167 0.20811 0.51905 0.23884 0.48958 0.16530 0.49442 0.18421 0.52176 0.22806 0.52226 0.23007 -1.6756 1.1655 3.5525 4.0971 -123.0387 -100.3917 -106.6953 2.8143 5.3243 3.1757 -12.9968 9.6502 3.3466 2.8143 5.3243 3.1757 -216.2548 -3.3493 12.5145 -11.4082 29.1406 32.4278 34.0305 4.9364 -6.1547 29.8760 -9512.8684 -716.8297 -413.2902 183.9093 94.2339 -13.0756 -23.0452 26.5241 27.5850 -1457.0677 -1526.0990 -194.1664 45.2637 -16.8676 -2.0260 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1912999999999 AuxInfo=1/0/N:13,12,11,10,8,9,16,17,18,19,6,5,15,4,7,14,2,3,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:32N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s7s8;s4;s5;s10;s11s12;s1s2;s14;s15;s15;s3s16;s3s17;s6;s8;s9;s10;s11;s12;s13;s16;s17;s2;s2;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402798 0.000000 5.093059 5.169714 0.000000 3.794365 4.401307 8.697282 0.000000 4.288532 5.220127 9.374085 1.450015 0.000000 2.491486 3.159795 7.274089 1.432112 2.488142 0.000000 1.417740 2.899329 6.500972 2.476106 2.874559 1.409950 0.000000 3.727253 5.038746 8.751328 2.479601 1.435935 2.836848 2.464010 0.000000 2.442540 4.040655 7.383117 2.849066 2.463638 2.455887 1.441578 1.391711 0.000000 4.997891 5.233668 9.642081 1.435979 2.482072 2.508254 3.797390 3.785499 4.284627 0.000000 5.720701 6.536143 10.805138 2.486996 1.432381 3.791559 4.306708 2.512019 3.782059 2.838648 0.000000 6.237701 6.519676 11.004859 2.463909 2.848072 3.781669 4.940002 4.283534 5.124996 1.397194 2.450936 0.000000 6.546288 7.090073 11.539546 2.857970 2.461019 4.289840 5.149366 3.785223 4.924566 2.455060 1.397818 1.431734 0.000000 1.318892 1.389650 4.363247 4.494381 5.187225 3.110522 2.410135 4.765002 3.538298 5.523705 6.599301 6.835862 7.303640 0.000000 2.415723 2.465062 2.864818 5.921894 6.609851 4.508843 3.758787 6.086828 4.770709 6.913506 8.034749 8.254051 8.753737 1.499129 0.000000 2.828818 3.739920 2.450778 6.457786 7.068751 5.069451 4.225333 6.452127 5.106062 7.487970 8.493317 8.811956 9.263119 2.515517 1.418149 0.000000 3.714020 2.929979 2.450605 7.006988 7.739588 5.614261 4.965109 7.248720 5.960319 7.910476 9.142173 9.255645 9.813608 2.568613 1.418763 2.425890 0.000000 4.232038 4.892841 1.369953 7.855151 8.473368 6.460583 5.632947 7.823041 6.464096 8.849240 9.896261 10.186146 10.663729 3.807403 2.439981 1.409610 2.763840 0.000000 4.846732 4.334498 1.365062 8.298011 9.021402 6.882686 6.187753 8.468471 7.133572 9.199057 10.439460 10.560817 11.129725 3.844183 2.442456 2.763363 1.413720 2.326859 0.000000 2.749670 2.917821 6.936143 2.184629 3.477540 1.097262 2.175407 3.933545 3.454766 2.734940 4.668183 4.126080 4.926178 3.005661 4.271881 4.880751 5.278304 6.203544 6.512156 0.000000 4.600542 5.971380 9.487839 3.471613 2.187576 3.933531 3.458038 1.096687 2.159192 4.665091 2.741865 4.923876 4.133269 5.660965 6.914452 7.216344 8.060383 8.544193 9.242106 5.030160 0.000000 2.619753 4.395159 7.085161 3.942881 3.463663 3.432801 2.178576 2.172990 1.094460 5.378499 4.681263 6.198422 5.909180 3.697843 4.694131 4.898336 5.855953 6.161449 6.918636 4.340436 2.509028 0.000000 5.129711 5.081277 9.387214 2.188362 3.473967 2.736950 4.141468 4.663899 4.924491 1.096889 3.935524 2.167715 3.451814 5.460093 6.757236 7.361223 7.668984 8.663223 8.919786 2.504552 5.620535 5.997218 0.000000 6.324611 7.276043 11.410105 3.476490 2.184439 4.668908 4.942958 2.740474 4.126462 3.935475 1.096836 3.449483 2.169112 7.271365 8.677895 9.088676 9.796386 10.477058 11.075099 5.623236 2.512405 4.846360 5.032347 0.000000 7.157058 7.268979 11.765984 3.457296 3.943740 4.670148 5.916293 5.379241 6.195977 2.165079 3.437452 1.095734 2.189917 7.668725 9.056377 9.632423 10.005001 10.980245 11.299440 4.830790 6.002212 7.276081 2.498851 4.347667 0.000000 7.624384 8.151163 12.632006 3.953335 3.455489 5.385255 6.220693 4.676380 5.902610 3.440931 2.167861 2.191285 1.095442 8.390359 9.844358 10.347779 10.897086 11.748202 12.219053 6.003431 4.842207 6.839390 4.348601 2.504485 2.513331 0.000000 2.482341 4.053620 3.438282 5.947545 6.475307 4.637242 3.754135 5.836490 4.534100 7.017223 7.873135 8.291418 8.673298 2.698679 2.168715 1.093251 3.417317 2.192881 3.856477 4.567579 6.573126 4.337076 6.973696 8.436156 9.139009 9.740450 0.000000 4.115981 2.677034 3.415380 7.035314 7.785783 5.713368 5.180813 7.372988 6.170939 7.868874 9.140120 9.180920 9.758944 2.846798 2.207683 3.441069 1.095794 3.857128 2.163291 5.366295 8.189153 6.142748 7.611118 9.807161 9.895512 10.821511 4.354110 0.000000 2.653007 1.019326 6.168103 3.659999 4.468541 2.616017 2.611531 4.442100 3.665176 4.450603 5.709374 5.670352 6.215235 2.087867 3.399499 4.581677 3.941779 5.815091 5.349914 2.521642 5.388266 4.204655 4.383859 6.468591 6.425106 7.254563 4.727131 3.619588 0.000000 3.311778 1.015508 4.987739 5.279778 6.162482 4.073287 3.910714 6.030514 5.046202 5.971756 7.438177 7.255285 7.911302 2.110690 2.654072 4.032415 2.609104 4.974670 3.963288 3.671717 6.951738 5.354165 5.694108 8.198946 7.922708 8.955883 4.564058 2.062971 1.749961 0.000000 4.903591 5.868898 2.091469 8.452877 9.018052 7.101903 6.256100 8.330453 6.995020 9.452148 10.418346 10.762305 11.205969 4.695482 3.440362 2.182549 3.858818 1.095458 3.301820 6.877325 8.999920 6.636906 9.286565 10.963540 11.559040 12.275897 2.545804 4.951227 6.748609 6.017535 0.000000 5.832718 5.018131 2.089358 9.178026 9.922245 7.778524 7.131332 9.390070 8.073873 10.031633 11.325712 11.389627 11.988253 4.746561 3.442109 3.858904 2.184534 3.304333 1.095965 7.370330 10.156831 7.857034 9.711702 11.967248 12.096711 13.071280 4.951830 2.493686 6.016443 4.470521 4.172903 0.000000 1.3512826 0.1451352 0.1390851 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= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8422 LenP2D= 27515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.45D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -780.437288997927 -780.515358616625 -0.078069618697 -780.632906813040 -0.117548196415 -779.910688547140 0.722218265900 -780.597145802866 -0.686457255727 -780.695704794071 -0.098558991205 -780.696864745124 -0.001159951053 -780.696999950774 -0.000135205650 -780.697047114725 -0.000047163950 -780.697050048051 -0.000002933326 -780.697104672089 -0.000054624038 -780.697104520948 0.000000151141 -780.697104878109 -0.000000357161 -780.697104983487 -0.000000105378 -780.697105014463 -0.000000030976 -780.697105015152 -0.000000000690 -780.697105015226 -0.000000000074 -780.697105015266 -0.000000000040 -780.697105015 18 7.780509073517e+02 -4.289028588664e+03 1.493377543786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905420. IVT= 161606 IEndB= 161606 NGot= 4160749568 MDV= 3885953197 LenX= 3885953197 LenY= 3885906100 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.59234823e-01 4.58552179e-01 1.39767062e+00 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009025043 -0.001358049 -0.002274961 -0.001742287 0.003993066 0.007864717 0.012691943 -0.000414197 0.000040109 0.007782819 -0.010086905 0.000231653 -0.008426823 0.011296455 -0.001666750 0.011150472 -0.005167927 -0.000343993 0.006074548 -0.024605273 0.005827160 0.017984668 0.013130293 -0.006042665 -0.020434343 0.031364885 -0.005204705 -0.016525579 -0.016005882 0.006344620 -0.022131234 0.000247314 0.002971861 0.011702095 -0.022908984 0.004285122 -0.010553829 0.024232299 -0.004516088 0.008728851 -0.005449332 -0.007792240 -0.066535851 0.012671050 0.016219448 0.009050359 -0.020001399 -0.019769219 0.021224073 0.011460852 0.014082592 0.014459625 -0.011802935 -0.012098597 0.023685924 0.006109497 0.005855674 0.002039951 -0.004072950 0.000418170 -0.004126474 0.004299907 -0.000550413 0.005158775 0.002379710 -0.001923499 0.004461951 -0.004293041 0.000232949 -0.000039078 0.006091617 -0.001551680 -0.003592277 -0.005217826 0.001717571 -0.006426913 0.001335217 0.000469638 -0.007740988 0.000975640 -0.001122514 -0.003618722 0.005073111 0.003637502 -0.005627157 0.000096263 -0.003750315 0.004142486 -0.002130819 -0.000532035 0.002432556 -0.005300630 -0.005193865 0.005725413 0.004058973 0.004134751 0.066535851 0.012210706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -780.717113549290 -780.717147939377 -0.000034390086 -780.717302626914 -0.000154687537 -780.717293461371 0.000009165543 -780.717303290630 -0.000009829260 -780.717303664251 -0.000000373621 -780.717303688889 -0.000000024638 -780.717303695650 -0.000000006761 -780.717303695809 -0.000000000159 -780.717303695880 -0.000000000071 -780.717303695843 0.000000000038 -780.717303696 11 7.767769993716e+02 -4.241610665636e+03 1.470409252224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905420. IVT= 161606 IEndB= 161606 NGot= 4160749568 MDV= 3885953197 LenX= 3885953197 LenY= 3885906100 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.031680 -14.006045 -13.992116 -9.999629 -9.946362 -9.945627 -9.944598 -9.941789 -9.931729 -9.920280 -9.919280 -9.915671 -9.908711 -9.907839 -9.906777 -9.906283 -9.906137 -9.905572 -9.905470 -0.895851 -0.870225 -0.818505 -0.789733 -0.753821 -0.736893 -0.702138 -0.700093 -0.673199 -0.652887 -0.613933 -0.582704 -0.570625 -0.555108 -0.540393 -0.533375 -0.512623 -0.492115 -0.462264 -0.456250 -0.451752 -0.436942 -0.430444 -0.407369 -0.401201 -0.391914 -0.387307 -0.377179 -0.374830 -0.370745 -0.363090 -0.352317 -0.342871 -0.331486 -0.326982 -0.309068 -0.301010 -0.292320 -0.263810 -0.260809 -0.249544 -0.244291 -0.215942 -0.208922 -0.206466 -0.183093 -0.093750 -0.068385 -0.057783 -0.039663 -0.013800 0.002385 0.042190 0.052859 0.081810 0.089409 0.103513 0.105674 0.109890 0.117081 0.129672 0.131808 0.136298 0.143092 0.145728 0.149761 0.151672 0.158722 0.170571 0.184501 0.188071 0.191960 0.209462 0.218462 0.220842 0.233838 0.240375 0.242082 0.247595 0.260898 0.265884 0.271867 0.275683 0.288529 0.291804 0.301617 0.302157 0.314040 0.318017 0.322105 0.331385 0.341016 0.344076 0.348049 0.349207 0.356692 0.359013 0.369410 0.370358 0.374800 0.375851 0.381539 0.386486 0.388139 0.394717 0.396537 0.399537 0.408174 0.413040 0.420992 0.423889 0.431155 0.435262 0.440946 0.442704 0.454715 0.467366 0.475792 0.485259 0.498766 0.502516 0.521240 0.537065 0.554891 0.567328 0.574869 0.578853 0.581602 0.592122 0.619322 0.627030 0.628514 0.635479 0.643941 0.658941 0.664373 0.675241 0.691573 0.705083 0.733492 0.754768 0.766593 0.779744 0.811913 0.828292 0.844794 0.874307 0.898258 0.920904 0.926599 0.935868 0.949241 0.957275 0.963166 0.977226 0.985279 0.999539 1.013068 1.022980 1.051051 1.072082 1.096618 1.132176 1.148488 1.160172 1.164081 1.202109 1.208937 1.227681 1.287367 1.290040 1.314973 1.365079 1.417126 1.433737 1.462104 1.494002 1.530497 22.263138 22.343323 22.469758 22.506159 22.514704 22.560075 22.569315 22.587354 22.623503 22.662818 22.674166 22.693490 22.714664 22.735959 22.760862 22.789232 31.464994 31.501122 31.586805 22.046035 22.046757 22.045127 15.957312 15.954137 15.955481 15.955937 15.955429 15.954086 15.953409 15.953867 15.953646 15.954252 15.955798 15.954283 15.954760 15.956087 15.954360 15.953536 1.850170 1.837967 1.916273 1.566524 1.684682 1.605551 1.624495 1.644450 1.698969 1.653384 1.677861 1.550675 1.568972 1.574867 1.335445 1.608092 1.285945 1.527124 1.073335 1.423552 1.295229 1.524174 1.366220 1.433130 1.244679 1.208151 1.369458 1.221936 1.465916 1.189592 1.355315 1.056755 1.220833 1.372268 1.415573 1.392843 1.268260 1.399502 1.299677 1.243996 1.163712 1.309498 1.791239 1.849066 1.332137 1.476709 1.650893 1.431651 1.430209 1.524839 1.429391 1.860338 1.408259 1.695408 1.392294 1.598102 1.356953 1.259087 1.195526 1.218836 1.599021 1.205312 1.202270 1.412796 1.458034 1.269888 1.301030 1.432674 1.356984 1.487605 1.691216 1.275161 1.409922 1.111277 1.625744 1.134794 1.154379 1.431815 1.426889 1.332538 1.197279 1.121949 1.072071 1.390769 1.594458 1.659803 1.455039 1.597293 1.840623 1.716487 1.829456 1.632337 1.558996 1.668228 1.597235 1.785219 1.356038 1.846935 1.755764 1.830824 1.578624 1.656813 2.020061 1.710540 1.662688 1.960683 1.838716 1.898707 2.327244 1.985466 2.013476 2.438943 1.634924 2.180171 2.246703 1.816364 2.182144 2.128744 1.901124 2.187695 1.735604 1.775898 2.736471 1.979944 2.567612 2.339956 2.551822 2.390196 2.580088 2.373368 2.250736 2.215618 2.837482 2.232964 2.104750 2.791529 2.583033 2.612443 2.487486 2.146101 2.168316 2.215918 2.051069 2.493589 2.360135 2.508884 2.590022 2.890428 3.045794 2.737419 2.839402 2.899595 2.919665 2.951210 2.852198 2.924805 3.005577 2.980340 2.982761 3.065242 2.852351 2.950013 2.655906 2.786639 2.621705 2.595398 2.707058 2.678139 2.923078 2.970376 2.787289 2.882810 2.860726 3.119002 3.119335 2.947606 3.542263 4.090224 57.412055 57.410410 57.407563 57.406684 57.406209 57.411164 57.400799 57.400004 57.396336 57.398104 57.403325 57.404402 57.383742 57.398470 57.389090 57.376718 80.072405 80.070014 80.068167 7.767769993716D+02 PT4414S Mon May 1 03:17:16 2017 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.122812 -0.650310 0.013416 0.416592 0.384439 -0.590440 0.282157 -0.423042 -0.422663 -0.443722 -0.424646 -0.251691 -0.254308 0.103145 0.346037 -0.291827 -0.342158 -0.360433 -0.361104 0.258085 0.241716 0.255875 0.243606 0.242117 0.232733 0.232559 0.280226 0.242117 0.345116 0.321371 0.250181 0.247670 0.00000 -9.94563 -9.94460 -9.94179 -9.93173 -9.92028 -9.91928 -9.91567 -9.90871 -9.90784 -9.90678 -9.90628 -9.90614 -9.90557 -9.90547 -0.89585 -0.87022 -0.81850 -0.78973 -0.75382 -0.73689 -0.70214 -0.70009 -0.67320 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0.92765 0.26864 0.26009 -0.06305 1.17437 0.81382 0.75524 0.44636 0.92046 0.87231 0.80970 -0.13740 -0.14124 0.07861 1.17435 0.81385 0.75441 0.45316 0.92165 0.87055 0.81700 -0.11776 -0.12563 0.07086 1.17431 0.81397 0.74244 0.57395 0.91122 0.89182 0.83021 0.11908 0.25976 0.27965 1.17439 0.81404 0.76108 0.39598 0.84943 0.89341 0.83193 -0.06823 -0.03148 0.14093 1.17438 0.81399 0.75265 0.55069 0.92873 0.87629 0.80701 0.12679 0.16496 0.21254 1.17439 0.81403 0.75125 0.56293 0.93055 0.86997 0.81104 0.07561 0.18679 0.21336 1.17438 0.81402 0.75190 0.54850 0.92594 0.87804 0.81020 0.10479 0.19171 0.23266 1.17439 0.81401 0.75309 0.54735 0.91426 0.88660 0.81027 0.07295 0.20569 0.23261 1.17442 0.81414 0.75439 0.52979 0.92527 0.87500 0.80310 0.03374 0.13042 0.20440 1.17441 0.81416 0.75343 0.53153 0.93854 0.86509 0.80271 0.14990 0.04859 0.16770 1.17445 0.81407 0.77754 0.30371 0.91997 0.77893 0.83714 -0.00645 0.18598 0.07539 1.17440 0.81388 0.76105 0.44068 0.89770 0.77318 0.92166 -0.10501 0.18466 -0.17772 1.17438 0.81397 0.75601 0.56646 0.94142 0.75158 0.92110 0.05024 0.20418 0.11449 1.17436 0.81404 0.74947 0.54845 0.91918 0.78369 0.91928 -0.01325 0.24825 0.15780 1.17444 0.81415 0.76806 0.50268 0.89873 0.76169 0.91884 0.13840 0.22186 0.13995 1.17443 0.81416 0.76801 0.50141 0.93853 0.75851 0.88291 0.17216 0.21466 0.12239 0.51480 0.21676 0.51549 0.24777 0.51316 0.23352 0.51649 0.24599 0.51592 0.24600 0.51623 0.25715 0.51607 0.25650 0.50704 0.21215 0.51587 0.27696 0.48677 0.16188 0.49365 0.18946 0.51593 0.23941 0.51615 0.24261 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.129077 -0.659311 -0.001094 0.407791 0.367563 -0.596404 0.238525 -0.408038 -0.389906 -0.432148 -0.411210 -0.244661 -0.246050 0.139270 0.315546 -0.293836 -0.301272 -0.338788 -0.347169 0.268442 0.236743 0.253323 0.237518 0.238078 0.226625 0.227432 0.280807 0.207167 0.351342 0.316891 0.244659 0.241239 0.00000 -7.61066297e-01 1.29806303e-01 1.32176819e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9344 0.3299 3.3596 3.8907 -121.9680 -108.3992 -99.8025 0.9213 7.8541 -3.4949 -11.9114 1.6574 10.2541 0.9213 7.8541 -3.4949 -229.4790 -8.8625 9.0147 -21.2237 16.6916 35.3231 42.5730 -1.7803 -7.2555 29.7562 -9877.7397 -557.6434 -632.5505 139.2343 230.8965 12.5865 60.9685 20.1550 112.1059 -1614.1174 -1518.0778 -196.2109 -17.9485 -10.7047 -6.5063 0 -780.7173037 3.497E-9 2.019E-5 -8.8558487,1.2322103,7.6236383,0.6849276,5.8393504,-2.5983816 C01 [X(C16H13N3)] -0.7610663 0.1298063 1.3217682 @ -0.000002809 -0.000019098 0.000041742 0.000003064 0.000018739 0.000001174 0.000002523 0.000013717 0.000055782 0.000044818 -0.000032731 0.000015745 -0.000020029 0.000043151 -0.000027959 -0.000034053 -0.000007040 0.000000818 0.000033084 0.000049958 -0.000020004 -0.000005370 -0.000017196 0.000004133 0.000007769 -0.000021520 0.000002699 -0.000009359 0.000008276 0.000001602 0.000003153 -0.000007187 0.000000765 -0.000002418 0.000008751 -0.000001299 -0.000003205 0.000000207 0.000004695 -0.000020110 -0.000034949 -0.000048995 -0.000008174 0.000019818 0.000065617 0.000039514 -0.000013897 -0.000038021 -0.000023565 0.000010107 -0.000009809 -0.000043645 -0.000010141 -0.000021581 0.000045234 -0.000026775 -0.000040863 0.000004850 0.000001850 0.000003267 -0.000000399 -0.000000208 -0.000007204 -0.000004535 0.000001686 -0.000007889 -0.000000410 0.000003314 0.000006640 0.000000833 0.000002445 -0.000006038 0.000001927 0.000002598 0.000007094 -0.000000609 0.000007354 -0.000002975 -0.000009613 -0.000002002 0.000000855 -0.000000518 -0.000001367 0.000002456 0.000008221 0.000001852 0.000004193 -0.000003469 0.000004802 0.000002010 0.000001767 -0.000011716 0.000005013 -0.000004465 0.000007202 0.000006338 234.1912999999999 AuxInfo=1/0/N:13,12,11,10,8,9,16,17,18,19,6,5,15,4,7,14,2,3,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:32N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s7s8;s4;s5;s10;s11s12;s1s2;s14;s15;s15;s3s16;s3s17;s6;s8;s9;s10;s11;s12;s13;s16;s17;s2;s2;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000031996 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 234.1912999999999 0 1 AuxInfo=1/0/N:13,12,11,10,8,9,16,17,18,19,6,5,15,4,7,14,2,3,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:32N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s7s8;s4;s5;s10;s11s12;s1s2;s14;s15;s15;s3s16;s3s17;s6;s8;s9;s10;s11;s12;s13;s16;s17;s2;s2;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28974.inp" -scrdir="/scratch/" chk=000031996-Freq.chk nprocshared=8 mem=31GB #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 000031996 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000084 0.000027 0.098204 0.026019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.391161e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1213.7071351805 216 508 216 65 65 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 32 32 32 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 0 234.1912999999999 AuxInfo=1/0/N:13,12,11,10,8,9,16,17,18,19,6,5,15,4,7,14,2,3,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:32N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s7s8;s4;s5;s10;s11s12;s1s2;s14;s15;s15;s3s16;s3s17;s6;s8;s9;s10;s11;s12;s13;s16;s17;s2;s2;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402798 0.000000 5.093058 5.169714 0.000000 3.794365 4.401307 8.697281 0.000000 4.288532 5.220127 9.374084 1.450014 0.000000 2.491485 3.159794 7.274088 1.432112 2.488142 0.000000 1.417740 2.899329 6.500972 2.476106 2.874559 1.409949 0.000000 3.727253 5.038746 8.751327 2.479601 1.435935 2.836848 2.464010 0.000000 2.442540 4.040655 7.383116 2.849065 2.463638 2.455888 1.441578 1.391711 0.000000 4.997891 5.233668 9.642081 1.435979 2.482071 2.508254 3.797389 3.785498 4.284627 0.000000 5.720701 6.536144 10.805138 2.486996 1.432382 3.791560 4.306708 2.512019 3.782060 2.838647 0.000000 6.237700 6.519676 11.004858 2.463909 2.848071 3.781669 4.940001 4.283534 5.124996 1.397194 2.450936 0.000000 6.546287 7.090072 11.539545 2.857969 2.461019 4.289840 5.149365 3.785223 4.924565 2.455060 1.397817 1.431734 0.000000 1.318891 1.389650 4.363247 4.494381 5.187225 3.110521 2.410135 4.765002 3.538298 5.523704 6.599301 6.835862 7.303639 0.000000 2.415724 2.465062 2.864818 5.921894 6.609850 4.508843 3.758788 6.086829 4.770709 6.913506 8.034750 8.254050 8.753736 1.499130 0.000000 2.828819 3.739921 2.450777 6.457786 7.068751 5.069452 4.225334 6.452128 5.106063 7.487970 8.493318 8.811956 9.263119 2.515517 1.418149 0.000000 3.714021 2.929979 2.450605 7.006989 7.739588 5.614261 4.965109 7.248721 5.960320 7.910476 9.142173 9.255645 9.813608 2.568614 1.418763 2.425890 0.000000 4.232039 4.892841 1.369952 7.855152 8.473368 6.460583 5.632948 7.823042 6.464097 8.849241 9.896262 10.186146 10.663729 3.807403 2.439981 1.409610 2.763840 0.000000 4.846732 4.334499 1.365062 8.298011 9.021402 6.882686 6.187753 8.468471 7.133573 9.199057 10.439461 10.560817 11.129725 3.844184 2.442456 2.763363 1.413719 2.326859 0.000000 2.749670 2.917821 6.936143 2.184628 3.477539 1.097262 2.175406 3.933545 3.454766 2.734940 4.668183 4.126079 4.926177 3.005661 4.271882 4.880751 5.278305 6.203545 6.512157 0.000000 4.600542 5.971380 9.487838 3.471612 2.187576 3.933531 3.458038 1.096687 2.159191 4.665091 2.741866 4.923876 4.133269 5.660964 6.914452 7.216344 8.060383 8.544194 9.242106 5.030160 0.000000 2.619752 4.395159 7.085160 3.942880 3.463663 3.432801 2.178576 2.172990 1.094460 5.378498 4.681264 6.198422 5.909179 3.697843 4.694131 4.898337 5.855953 6.161450 6.918636 4.340436 2.509028 0.000000 5.129711 5.081277 9.387214 2.188363 3.473967 2.736950 4.141467 4.663900 4.924492 1.096890 3.935525 2.167715 3.451814 5.460093 6.757237 7.361223 7.668984 8.663223 8.919786 2.504552 5.620536 5.997218 0.000000 6.324610 7.276042 11.410104 3.476490 2.184439 4.668908 4.942958 2.740473 4.126461 3.935475 1.096835 3.449482 2.169112 7.271364 8.677895 9.088677 9.796385 10.477058 11.075098 5.623235 2.512405 4.846360 5.032347 0.000000 7.157058 7.268979 11.765984 3.457296 3.943740 4.670149 5.916293 5.379242 6.195977 2.165079 3.437452 1.095735 2.189917 7.668725 9.056378 9.632424 10.005002 10.980246 11.299440 4.830790 6.002212 7.276081 2.498851 4.347667 0.000000 7.624384 8.151164 12.632006 3.953336 3.455489 5.385256 6.220693 4.676380 5.902610 3.440932 2.167860 2.191286 1.095442 8.390359 9.844359 10.347779 10.897087 11.748203 12.219054 6.003431 4.842207 6.839390 4.348602 2.504486 2.513332 0.000000 2.482341 4.053620 3.438282 5.947545 6.475306 4.637241 3.754135 5.836490 4.534100 7.017223 7.873135 8.291417 8.673298 2.698679 2.168715 1.093251 3.417317 2.192881 3.856477 4.567579 6.573126 4.337075 6.973695 8.436155 9.139009 9.740450 0.000000 4.115981 2.677034 3.415380 7.035314 7.785782 5.713367 5.180813 7.372989 6.170939 7.868874 9.140121 9.180919 9.758943 2.846798 2.207683 3.441069 1.095794 3.857128 2.163291 5.366295 8.189153 6.142748 7.611117 9.807160 9.895512 10.821511 4.354110 0.000000 2.653007 1.019325 6.168102 3.659999 4.468541 2.616016 2.611531 4.442101 3.665176 4.450603 5.709375 5.670352 6.215234 2.087867 3.399499 4.581677 3.941779 5.815092 5.349914 2.521642 5.388266 4.204655 4.383859 6.468591 6.425106 7.254564 4.727130 3.619587 0.000000 3.311777 1.015507 4.987739 5.279778 6.162482 4.073286 3.910714 6.030514 5.046202 5.971756 7.438177 7.255285 7.911301 2.110690 2.654073 4.032415 2.609105 4.974670 3.963288 3.671716 6.951737 5.354165 5.694108 8.198945 7.922708 8.955883 4.564057 2.062971 1.749960 0.000000 4.903592 5.868899 2.091469 8.452877 9.018052 7.101903 6.256101 8.330453 6.995021 9.452148 10.418347 10.762305 11.205969 4.695483 3.440362 2.182549 3.858818 1.095458 3.301820 6.877326 8.999920 6.636906 9.286565 10.963540 11.559041 12.275897 2.545805 4.951228 6.748610 6.017535 0.000000 5.832718 5.018131 2.089359 9.178027 9.922244 7.778524 7.131332 9.390070 8.073873 10.031633 11.325712 11.389627 11.988253 4.746562 3.442109 3.858904 2.184534 3.304333 1.095965 7.370331 10.156831 7.857034 9.711702 11.967247 12.096711 13.071280 4.951830 2.493686 6.016443 4.470521 4.172903 0.000000 C16H13N3 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 0 234.1912999999999 AuxInfo=1/0/N:13,12,11,10,8,9,16,17,18,19,6,5,15,4,7,14,2,3,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:32N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s7s8;s4;s5;s10;s11s12;s1s2;s14;s15;s15;s3s16;s3s17;s6;s8;s9;s10;s11;s12;s13;s16;s17;s2;s2;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3512826 0.1451352 0.1390851 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= 9870 NPrTT= 51159 LenC2= 8422 LenP2D= 27515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.45D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -780.482263511568 -780.547108247933 -0.064844736365 -780.660081369654 -0.112973121721 -780.082290882888 0.577790486767 -780.641916522333 -0.559625639445 -780.716301809919 -0.074385287587 -780.717153826575 -0.000852016655 -780.717247469232 -0.000093642657 -780.717281149576 -0.000033680345 -780.717286148702 -0.000004999126 -780.717301970107 -0.000015821405 -780.717301873251 0.000000096856 -780.717302080473 -0.000000207222 -780.717302146931 -0.000000066459 -780.717302161479 -0.000000014548 -780.717302161896 -0.000000000417 -780.717302161949 -0.000000000053 -780.717302161985 -0.000000000036 -780.717302162 18 7.767770172438e+02 -4.241610699229e+03 1.470409244642e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905776. IVT= 161962 IEndB= 161962 NGot= 4160749568 MDV= 3885952841 LenX= 3885952841 LenY= 3885905744 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753441. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.91D-15 1.01D-09 XBig12= 1.03D+03 1.66D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.91D-15 1.01D-09 XBig12= 1.90D+02 2.30D+00. 96 vectors produced by pass 2 Test12= 9.91D-15 1.01D-09 XBig12= 1.13D+00 1.08D-01. 96 vectors produced by pass 3 Test12= 9.91D-15 1.01D-09 XBig12= 1.13D-03 5.19D-03. 78 vectors produced by pass 4 Test12= 9.91D-15 1.01D-09 XBig12= 2.57D-07 6.66D-05. 13 vectors produced by pass 5 Test12= 9.91D-15 1.01D-09 XBig12= 1.71D-11 3.48D-07. 3 vectors produced by pass 6 Test12= 9.91D-15 1.01D-09 XBig12= 3.27D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 478 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.956 -5.567 165.747 5.299 0.463 115.247 668.545 -17.810 373.076 15.330 4.183 220.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1514.800S Mon May 1 03:20:41 2017 -14.03168 -14.00604 -13.99212 -9.99962 -9.94636 -9.94563 -9.94460 -9.94178 -9.93173 -9.92028 -9.91928 -9.91567 -9.90872 -9.90784 -9.90678 -9.90629 -9.90614 -9.90558 -9.90547 -0.89585 -0.87022 -0.81851 -0.78973 -0.75382 -0.73689 -0.70214 -0.70009 -0.67320 -0.65289 -0.61393 -0.58270 -0.57063 -0.55511 -0.54039 -0.53338 -0.51262 -0.49212 -0.46227 -0.45625 -0.45175 -0.43694 -0.43044 -0.40737 -0.40120 -0.39191 -0.38731 -0.37718 -0.37483 -0.37075 -0.36309 -0.35232 -0.34287 -0.33149 -0.32698 -0.30907 -0.30101 -0.29232 -0.26381 -0.26081 -0.24954 -0.24429 -0.21594 -0.20892 -0.20647 -0.18309 -0.09375 -0.06838 -0.05778 -0.03967 -0.01380 0.00239 0.04219 0.05286 0.08181 0.08942 0.10351 0.10567 0.10989 0.11708 0.12967 0.13180 0.13629 0.14310 0.14573 0.14976 0.15167 0.15873 0.17057 0.18450 0.18807 0.19196 0.20946 0.21846 0.22083 0.23384 0.24036 0.24210 0.24760 0.26092 0.26588 0.27186 0.27567 0.28854 0.29182 0.30161 0.30215 0.31404 0.31803 0.32209 0.33138 0.34102 0.34408 0.34806 0.34920 0.35670 0.35901 0.36942 0.37035 0.37481 0.37586 0.38157 0.38647 0.38816 0.39471 0.39657 0.39953 0.40819 0.41305 0.42101 0.42390 0.43116 0.43529 0.44096 0.44272 0.45471 0.46737 0.47581 0.48527 0.49878 0.50255 0.52122 0.53708 0.55490 0.56732 0.57489 0.57887 0.58161 0.59212 0.61932 0.62704 0.62854 0.63548 0.64394 0.65892 0.66438 0.67524 0.69157 0.70509 0.73352 0.75477 0.76659 0.77977 0.81193 0.82830 0.84480 0.87433 0.89826 0.92090 0.92660 0.93587 0.94925 0.95728 0.96319 0.97721 0.98529 0.99953 1.01307 1.02299 1.05107 1.07210 1.09662 1.13217 1.14849 1.16013 1.16407 1.20211 1.20891 1.22765 1.28737 1.29004 1.31499 1.36507 1.41712 1.43374 1.46211 1.49403 1.53051 22.26314 22.34332 22.46975 22.50616 22.51471 22.56007 22.56931 22.58735 22.62351 22.66282 22.67417 22.69349 22.71467 22.73596 22.76086 22.78923 31.46499 31.50112 31.58681 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.129140 -0.659381 -0.001128 0.407740 0.367496 -0.596520 0.238558 -0.408012 -0.389860 -0.432112 -0.411126 -0.244649 -0.246049 0.139408 0.315655 -0.293942 -0.301305 -0.338729 -0.347160 0.268476 0.236727 0.253322 0.237488 0.238057 0.226622 0.227436 0.280850 0.207142 0.351351 0.316892 0.244650 0.241244 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 N N N C C C C C C C C C C C C C C C C -0.129140 0.008861 -0.001128 0.407740 0.367496 -0.328044 0.238558 -0.171285 -0.136538 -0.194624 -0.173070 -0.018027 -0.018613 0.139408 0.315655 -0.013092 -0.094163 -0.094079 -0.105916 0.00000 7.59223563e-01 -1.02270878e+00 -8.49002202e-01 3.73955988e+02 -5.56673002e+00 1.65746527e+02 5.29866993e+00 4.62865207e-01 1.15247062e+02 -0.5976 -0.0009 -0.0006 -0.0005 5.4045 5.7883 23.9140 36.2895 46.3090 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9013 36.2882 46.2875 64.2469 127.2144 148.5563 182.4026 192.1473 272.9023 303.0734 317.2086 367.3399 394.0381 405.5021 416.4197 428.6187 474.7710 478.0749 504.9134 520.7971 538.2738 558.0200 604.6537 629.6768 659.3130 662.6773 678.7557 722.2253 747.4240 755.7490 758.5004 776.8646 785.6982 830.7038 832.7022 868.0316 887.4471 889.9757 904.6198 944.4592 956.5967 957.7985 964.1669 975.9534 988.6533 992.2255 1022.7755 1037.6281 1058.3761 1087.4852 1122.4032 1133.2633 1149.7649 1171.5118 1194.0168 1219.9598 1237.5839 1265.8460 1273.9145 1304.9238 1325.6073 1341.0380 1369.2234 1399.0452 1402.6544 1418.2514 1437.5785 1456.4349 1470.6263 1507.9774 1549.1152 1569.4296 1586.1970 1592.7035 1601.3624 1631.2519 1640.3583 3117.2381 3120.2013 3122.6147 3125.3303 3125.6780 3140.2574 3140.9833 3149.4290 3161.0540 3163.1882 3178.1254 3533.4918 3682.5933 3.8704 5.8160 4.9959 4.8690 5.4956 5.9379 3.7275 5.8526 4.8027 5.0726 3.9309 2.3502 2.9734 1.5543 3.4780 4.3384 2.4099 3.6703 4.7035 3.3641 2.7160 1.7221 5.0604 5.2883 4.0421 5.2485 4.5683 5.0537 3.0499 1.8642 2.9287 2.9921 2.8757 1.3681 1.5761 1.5067 1.6946 2.5049 1.6755 4.1906 1.3632 2.2263 2.5212 1.3777 1.3430 1.4246 2.2935 1.9755 2.1115 1.7498 1.6727 2.3349 1.2335 1.0827 1.6196 1.2936 1.9917 2.2715 1.8526 5.8532 1.5527 2.0105 3.3594 2.6855 2.5148 4.1714 3.9572 2.2845 2.2140 3.6851 7.5901 6.8482 5.2708 2.9392 4.1505 3.1386 2.6565 1.0863 1.0905 1.0891 1.0871 1.0885 1.0900 1.0945 1.0973 1.1001 1.0962 1.0959 1.0463 1.1022 0.0013 0.0045 0.0063 0.0118 0.0524 0.0772 0.0731 0.1273 0.2107 0.2745 0.2330 0.1868 0.2720 0.1506 0.3553 0.4696 0.3200 0.4942 0.7065 0.5376 0.4636 0.3159 1.0900 1.2354 1.0352 1.3580 1.2400 1.5531 1.0038 0.6273 0.9928 1.0640 1.0459 0.5562 0.6439 0.6689 0.7863 1.1689 0.8079 2.2024 0.7349 1.2033 1.3809 0.7732 0.7734 0.8264 1.4136 1.2532 1.3935 1.2192 1.2415 1.7668 0.9607 0.8755 1.3604 1.1343 1.7973 2.1445 1.7713 5.8724 1.6075 2.1303 3.7108 3.0970 2.9151 4.9436 4.8184 2.8552 2.8212 4.9372 10.7317 9.9382 7.8133 4.3928 6.2708 4.9208 4.2115 6.2190 6.2553 6.2567 6.2560 6.2655 6.3327 6.3623 6.4124 6.4767 6.4621 6.5216 7.6969 8.8071 0.0971 0.6603 1.2691 5.0017 1.4600 0.8301 1.8237 2.6477 2.4084 1.5631 11.0689 4.8235 5.1426 52.4052 28.0269 12.8531 50.9525 30.6560 15.0561 29.3653 26.5410 18.7744 1.9424 11.9211 3.5722 1.5201 25.1933 28.9699 8.1750 24.2646 16.2935 18.0082 6.0833 31.2794 50.1399 35.0956 6.9228 13.3585 8.8705 28.3788 4.0982 3.5052 2.8970 3.1531 0.0439 1.3247 1.8041 49.7763 18.2390 4.7015 12.7937 5.4536 1.8395 1.5737 8.0370 0.6425 13.3778 29.1163 6.1073 4.7815 6.0014 1.2550 86.2178 5.8268 23.8820 2.3839 4.5686 8.8076 10.0012 39.0606 72.6307 4.0143 85.4807 221.1103 3.3520 137.0301 206.4071 2.3306 14.6979 1.3965 11.9152 7.3078 29.3195 33.5520 24.5407 46.7074 9.2506 4.3653 21.7261 45.1019 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 -0.01 0.00 -0.06 0.05 -0.01 0.05 -0.03 0.01 -0.02 -0.05 0.00 0.03 0.06 0.01 -0.04 -0.07 0.00 -0.01 0.01 -0.01 0.06 0.14 -0.01 0.03 0.12 0.01 -0.05 -0.13 0.00 0.05 0.08 0.01 -0.03 -0.11 0.01 0.02 -0.01 0.00 -0.04 0.01 0.00 -0.02 0.00 -0.01 0.15 -0.14 0.00 -0.15 0.12 -0.01 0.18 -0.14 0.00 -0.11 0.10 0.01 -0.08 -0.14 -0.01 0.09 0.22 -0.01 0.05 0.18 0.02 -0.09 -0.21 0.00 0.09 0.16 0.02 -0.05 -0.18 0.01 0.04 0.01 -0.01 0.24 -0.23 -0.01 -0.29 0.23 0.00 -0.07 0.05 -0.01 -0.04 0.01 -0.01 0.31 -0.25 0.00 -0.21 0.20 0.00 -0.05 0.16 0.04 -0.10 0.22 -0.05 0.10 -0.21 0.03 0.00 0.03 -0.01 0.00 -0.03 0.04 -0.01 0.12 0.00 -0.03 0.15 -0.05 -0.01 0.02 -0.05 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