Gaussian 09 GINC-KIMIK2109 CBGUSER 000144802 EM64L-G09RevD.01 22-Jul-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 182.15649999999994 0 1 AuxInfo=1/0/N:7,9,8,13,14,6,4,12,5,10,15,3,2,11,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28N2C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s6s8;s5;s1s10;s11;s12;s13;s1s14;s5;s4;s6;s7;s7;s7;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28141.inp" -scrdir="/scratch/" chk=000144802.chk nprocshared=8 mem=21GB #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 000144802 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 14 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 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 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 (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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 11 15 3 4 5 6 7 8 17 10 16 9 18 19 20 21 9 22 23 11 24 12 13 25 14 26 15 27 28 1.3609 1.352 1.3948 1.3948 1.4571 1.3948 1.495 1.3949 1.0868 1.3534 1.0868 1.3949 1.0869 1.0951 1.0959 1.0949 1.3948 1.0862 1.086 1.4335 1.0871 1.396 1.3905 1.086 1.3903 1.0859 1.3855 1.084 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 4 2 2 6 2 2 8 2 2 10 3 3 9 3 3 3 19 19 20 4 4 9 6 6 8 5 5 11 1 1 10 11 11 13 12 12 14 13 13 15 1 1 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 15 4 5 5 6 7 7 8 17 17 10 16 16 9 18 18 19 20 21 20 21 21 9 22 22 8 23 23 11 24 24 10 12 12 13 25 25 14 26 26 15 27 27 14 28 28 117.1392 120.0061 121.3103 118.6836 119.9942 121.4688 118.537 119.995 122.2666 117.7253 124.8454 115.4986 119.6559 120.0069 121.001 118.992 110.9569 111.6303 110.5405 106.6639 109.6272 107.2776 120.0049 120.0307 119.9637 119.9929 120.0134 119.9936 124.0667 120.0508 115.8387 116.7749 122.5389 120.6862 118.6315 121.6639 119.7046 119.7388 120.1386 120.1225 117.9107 121.0115 121.0777 124.0408 115.1615 120.7977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 2 2 17 17 2 2 16 16 3 3 18 18 4 4 22 22 5 5 24 24 1 1 10 10 11 11 25 25 12 12 26 26 13 13 27 27 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 15 15 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 12 14 28 6 7 6 7 8 17 8 17 10 16 10 16 9 18 9 18 19 20 21 19 20 21 9 22 9 22 11 24 11 24 8 23 8 23 6 23 6 23 1 12 1 12 13 25 13 25 14 26 14 26 15 27 15 27 1 28 1 28 -179.9767 0.0117 -0.0148 179.998 0.0042 179.9792 -179.9937 -0.0187 -0.0055 -178.6573 179.9924 1.3406 -147.9399 32.1611 32.0622 -147.8368 0.0013 179.9109 -179.9744 -0.0648 53.7065 172.5361 -68.1383 -126.3182 -7.4885 111.837 0.0013 -179.6925 178.7135 -0.9804 178.7828 1.2917 -1.3221 -178.8133 -0.0055 179.8974 -179.9169 -0.014 0.0042 -179.8988 179.6983 -0.2047 2.8134 -177.1752 -179.5994 0.412 -0.0064 -179.9958 179.9815 -0.0078 0.0035 179.998 179.9931 -0.0125 -0.0061 179.9956 179.9994 0.0012 0.0122 179.9988 -179.9895 -0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6106 LenP2D= 20552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.86D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00848 0.01041 0.01622 0.01910 0.02046 0.02110 0.02125 0.02157 0.02157 0.02157 0.02158 0.02160 0.02166 0.02176 0.02186 0.02216 0.02231 0.02246 0.02259 0.02289 0.02494 0.02807 0.07218 0.07262 0.15370 0.15888 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16018 0.16066 0.16214 0.16539 0.21686 0.21997 0.22026 0.22423 0.22530 0.23028 0.24540 0.24780 0.25049 0.27090 0.29411 0.33254 0.34191 0.34197 0.34312 0.35141 0.35171 0.35226 0.35261 0.35283 0.35304 0.35310 0.35401 0.35497 0.36329 0.38739 0.41758 0.42260 0.42544 0.43347 0.44943 0.46033 0.46478 0.47036 0.47204 0.47893 0.48555 0.52838 0.54286 0.56598 RFO step: Lambda=-4.35698191D-08. 1 2 0.00073985 0.00000051 0.00000036 0.00000021 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 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 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 2.60994 2.56665 2.71693 2.69657 2.77870 2.67709 2.87393 2.65773 2.07014 2.59051 2.07216 2.66882 2.07241 2.09014 2.08437 2.09007 2.67423 2.07051 2.07062 2.77789 2.07478 2.69381 2.66392 2.07069 2.67228 2.06981 2.67801 2.06792 2.07290 2.06295 2.06904 2.08995 2.12419 2.07592 2.12565 2.08161 2.12398 2.08388 2.07532 2.22246 2.05286 2.00787 2.12436 2.07427 2.08455 1.95233 1.93004 1.95247 1.87914 1.86696 1.87927 2.08762 2.09660 2.09896 2.08544 2.09652 2.10122 2.15350 2.11620 2.01348 2.06775 2.11632 2.09912 2.08926 2.08723 2.10669 2.07604 2.10166 2.10549 2.06017 2.12161 2.10141 2.16163 2.01954 2.10201 -3.14142 0.00013 0.00005 3.14153 -0.00011 3.14153 3.14144 -0.00010 0.00011 -3.14158 -3.14144 0.00005 -3.14107 0.00025 0.00049 -3.14138 0.00004 -3.14157 3.14158 -0.00003 1.04841 -3.14043 -1.04583 -2.09312 0.00122 2.09582 -0.00003 -3.14157 -3.14153 0.00012 3.14131 -0.00023 -0.00002 -3.14155 0.00004 3.14153 -3.14153 -0.00004 -0.00004 -3.14153 3.14150 0.00001 -0.00238 3.13925 3.13916 -0.00240 -0.00019 3.14144 3.14137 -0.00019 0.00006 -3.14150 -3.14157 0.00006 0.00012 -3.14143 -3.14152 0.00012 -0.00018 3.14154 3.14137 -0.00010 -0.00001 -0.00003 0.00003 -0.00001 -0.00006 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 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 0.00003 0.00007 -0.00002 0.00008 -0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00005 0.00002 -0.00003 0.00002 -0.00003 -0.00001 0.00004 -0.00002 -0.00011 0.00014 -0.00023 0.00008 0.00015 0.00002 -0.00009 0.00008 -0.00006 -0.00004 0.00000 0.00014 -0.00007 0.00004 0.00002 -0.00005 0.00003 0.00000 -0.00004 0.00004 -0.00002 -0.00007 0.00009 -0.00005 0.00006 -0.00001 -0.00003 -0.00009 0.00012 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00006 0.00012 -0.00004 -0.00022 0.00000 0.00001 0.00005 0.00007 0.00003 0.00005 -0.00003 -0.00001 -0.00062 -0.00067 -0.00057 -0.00061 -0.00002 0.00003 -0.00003 0.00002 -0.00009 0.00002 0.00004 -0.00007 0.00004 0.00006 -0.00003 0.00003 -0.00005 0.00001 -0.00016 0.00000 -0.00012 0.00004 0.00002 -0.00005 -0.00004 -0.00010 0.00001 0.00007 -0.00005 0.00001 0.00165 0.00147 0.00150 0.00132 -0.00011 0.00000 0.00008 0.00018 0.00001 0.00007 -0.00010 -0.00004 0.00007 -0.00004 0.00001 -0.00009 -0.00006 0.00014 0.00005 0.00024 -0.00001 -0.00005 0.00001 -0.00001 -0.00020 0.00003 -0.00005 0.00000 0.00000 0.00005 0.00004 0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00004 -0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00003 -0.00003 -0.00006 0.00010 0.00005 -0.00013 0.00008 -0.00001 0.00010 -0.00009 0.00004 -0.00001 -0.00003 0.00006 0.00003 -0.00004 0.00000 -0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00007 0.00004 -0.00003 0.00002 0.00001 0.00001 0.00004 -0.00005 0.00002 0.00002 -0.00004 0.00011 -0.00024 -0.00004 0.00041 0.00010 0.00004 -0.00008 -0.00015 -0.00013 -0.00017 0.00006 0.00002 -0.00064 -0.00036 -0.00084 -0.00055 -0.00003 -0.00008 0.00003 -0.00002 -0.00025 -0.00019 -0.00019 -0.00031 -0.00025 -0.00025 0.00008 -0.00010 0.00012 -0.00005 0.00029 0.00004 0.00000 -0.00024 -0.00002 0.00013 0.00003 0.00018 0.00000 -0.00016 0.00017 0.00002 0.00026 0.00061 0.00049 0.00084 0.00030 0.00017 -0.00006 -0.00019 -0.00007 -0.00020 0.00006 -0.00007 -0.00019 -0.00015 -0.00007 -0.00002 0.00026 -0.00021 0.00022 -0.00026 -0.00002 -0.00002 0.00009 -0.00003 -0.00011 -0.00002 -0.00004 -0.00001 0.00003 0.00004 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00006 0.00000 -0.00005 0.00005 -0.00006 -0.00007 0.00013 0.00002 -0.00024 0.00022 -0.00024 0.00018 0.00006 0.00005 -0.00010 0.00005 0.00000 -0.00001 -0.00004 0.00014 -0.00012 0.00004 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00005 -0.00004 0.00009 -0.00004 0.00005 -0.00001 0.00000 -0.00016 0.00015 -0.00004 0.00004 0.00000 0.00002 0.00003 -0.00006 0.00003 0.00003 -0.00005 0.00005 -0.00012 -0.00008 0.00019 0.00010 0.00005 -0.00003 -0.00008 -0.00010 -0.00012 0.00004 0.00001 -0.00127 -0.00102 -0.00140 -0.00116 -0.00005 -0.00005 0.00000 0.00000 -0.00034 -0.00017 -0.00015 -0.00038 -0.00021 -0.00020 0.00005 -0.00007 0.00007 -0.00004 0.00013 0.00004 -0.00011 -0.00020 0.00000 0.00008 -0.00001 0.00008 0.00001 -0.00008 0.00012 0.00003 0.00191 0.00208 0.00199 0.00216 0.00019 0.00017 0.00002 0.00000 -0.00006 -0.00013 -0.00004 -0.00011 -0.00012 -0.00019 -0.00005 -0.00012 0.00020 -0.00008 0.00026 -0.00002 2.60991 2.56663 2.71702 2.69654 2.77859 2.67707 2.87389 2.65773 2.07016 2.59055 2.07219 2.66882 2.07244 2.09014 2.08435 2.09010 2.67420 2.07051 2.07062 2.77791 2.07478 2.69384 2.66388 2.07069 2.67227 2.06981 2.67803 2.06792 2.07290 2.06289 2.06905 2.08989 2.12424 2.07586 2.12558 2.08174 2.12400 2.08364 2.07554 2.22222 2.05304 2.00793 2.12442 2.07417 2.08460 1.95233 1.93003 1.95243 1.87928 1.86684 1.87931 2.08762 2.09658 2.09899 2.08543 2.09650 2.10126 2.15345 2.11616 2.01357 2.06772 2.11636 2.09911 2.08927 2.08707 2.10685 2.07600 2.10170 2.10549 2.06019 2.12164 2.10135 2.16166 2.01957 2.10196 -3.14138 0.00001 -0.00003 -3.14147 -0.00002 3.14158 3.14141 -0.00018 0.00001 3.14148 -3.14141 0.00006 3.14085 -0.00077 -0.00092 3.14065 -0.00001 3.14156 3.14158 -0.00004 1.04808 -3.14059 -1.04598 -2.09351 0.00101 2.09562 0.00001 3.14154 -3.14146 0.00007 3.14144 -0.00018 -0.00013 3.14143 0.00003 -3.14157 -3.14154 0.00004 -0.00003 3.14157 -3.14156 0.00004 -0.00047 3.14132 3.14115 -0.00024 0.00000 -3.14158 3.14139 -0.00020 0.00000 3.14156 3.14158 -0.00004 -0.00001 3.14156 -3.14157 0.00000 0.00002 3.14146 -3.14155 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000012 0.004356 0.000740 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.659346e-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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 11 15 3 4 5 6 7 8 17 10 16 9 18 19 20 21 9 22 23 11 24 12 13 25 14 26 15 27 28 1.3811 1.3582 1.4377 1.427 1.4704 1.4167 1.5208 1.4064 1.0955 1.3708 1.0965 1.4123 1.0967 1.1061 1.103 1.106 1.4151 1.0957 1.0957 1.47 1.0979 1.4255 1.4097 1.0958 1.4141 1.0953 1.4171 1.0943 1.0969 -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 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 11 3 3 4 2 2 6 2 2 8 2 2 10 3 3 9 3 3 3 19 19 20 4 4 9 6 6 8 5 5 11 1 1 10 11 11 13 12 12 14 13 13 15 1 1 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 15 4 5 5 6 7 7 8 17 17 10 16 16 9 18 18 19 20 21 20 21 21 9 22 22 8 23 23 11 24 24 10 12 12 13 25 25 14 26 26 15 27 27 14 28 28 118.1983 118.5475 119.7451 121.7074 118.9415 121.791 119.2675 121.6951 119.3976 118.9073 127.3376 117.6202 115.0422 121.7171 118.8471 119.4358 111.8603 110.5833 111.8681 107.6668 106.9691 107.674 119.6118 120.1266 120.2616 119.4869 120.1218 120.3913 123.3866 121.2496 115.3639 118.4735 121.2561 120.2704 119.706 119.5894 120.7047 118.9481 120.4165 120.6354 118.0391 121.5592 120.4017 123.8524 115.7113 120.4363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 2 2 17 17 2 2 16 16 3 3 18 18 4 4 22 22 5 5 24 24 1 1 10 10 11 11 25 25 12 12 26 26 13 13 27 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 11 11 15 15 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 10 12 14 28 6 7 6 7 8 17 8 17 10 16 10 16 9 18 9 18 19 20 21 19 20 21 9 22 9 22 11 24 11 24 8 23 8 23 6 23 6 23 1 12 1 12 13 25 13 25 14 26 14 26 15 27 15 27 1 28 1 -179.9903 0.0077 0.0029 -180.0038 -0.0065 179.9966 179.9914 -0.0055 0.0064 180.0008 -179.9915 0.003 180.0301 0.0146 0.0279 180.0124 0.0024 180.001 179.9994 -0.002 60.0697 -179.9331 -59.9217 -119.9272 0.07 120.0814 -0.0019 180.001 -179.9964 0.0066 179.9839 -0.013 -0.0009 180.0022 0.0021 -180.0036 -179.9965 -0.0022 -0.0024 180.0033 -180.0054 0.0003 -0.1364 179.8655 179.8606 -0.1374 -0.0108 -180.009 179.9872 -0.011 0.0032 180.0056 180.0014 0.0037 0.0067 180.0091 -179.9957 0.0067 -0.0102 179.9968 -180.0125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.15649999999994 AuxInfo=1/0/N:7,9,8,13,14,6,4,12,5,10,15,3,2,11,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28N2C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s6s8;s5;s1s10;s11;s12;s13;s1s14;s5;s4;s6;s7;s7;s7;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.262964 0.000000 5.103214 1.394843 0.000000 5.107164 1.394809 2.415983 0.000000 2.806929 1.457085 2.486172 2.453475 0.000000 6.467113 2.415840 1.394812 2.789658 3.759706 0.000000 4.934086 2.521472 1.495006 3.797150 2.932649 2.484532 0.000000 6.470306 2.415888 2.789697 1.394888 3.738240 2.415868 4.284384 0.000000 7.052380 2.789699 2.416035 2.416014 4.246532 1.394888 3.772795 1.394816 0.000000 2.380126 2.491673 3.692035 2.972636 1.353439 4.866412 4.182858 4.346071 5.129499 0.000000 1.360941 3.822791 4.903386 4.385622 2.461811 6.171951 5.086162 5.769281 6.535682 1.433548 0.000000 2.417587 4.949193 6.108180 5.262633 3.717639 7.302497 6.382907 6.611612 7.518638 2.458952 1.395993 0.000000 2.795258 6.189869 7.278419 6.598986 4.857378 8.536345 7.370268 7.965058 8.837676 3.718116 2.396370 1.390505 0.000000 2.417626 6.483792 7.426625 7.116183 5.048102 8.767635 7.272884 8.506367 9.245278 4.182284 2.749139 2.405064 1.390291 0.000000 1.352018 5.614719 6.424160 6.428978 4.158418 7.798857 6.134286 7.802901 8.404261 3.612188 2.314904 2.728663 2.378236 1.385537 0.000000 2.485859 2.160484 2.724822 3.350049 1.086814 4.091074 2.644940 4.531607 4.826309 2.113899 2.705250 4.090556 5.007207 4.892969 3.778340 0.000000 4.958401 2.178379 3.415525 1.086848 2.698537 3.875738 4.695913 2.130156 3.384952 2.742274 4.057358 4.725163 6.070114 6.723522 6.202909 3.680639 0.000000 7.235666 3.407485 2.165300 3.876440 4.647943 1.086902 2.695990 3.393972 2.144002 5.812031 7.057025 8.226747 9.418420 9.567845 8.535749 4.818869 4.962273 0.000000 4.454399 2.803277 2.146050 4.129775 2.830096 3.248046 1.095135 4.795748 4.443816 3.867591 4.609900 5.839338 6.760309 6.660005 5.583085 2.544584 4.909431 3.514296 0.000000 5.972547 3.429033 2.154955 4.568753 4.009966 2.577745 1.095878 4.782666 3.969924 5.241103 6.151010 7.427777 8.403658 8.281395 7.129102 3.730533 5.552074 2.324395 1.757432 0.000000 4.666130 2.890754 2.140709 4.185057 3.016343 3.157080 1.094938 4.785285 4.373320 4.316727 5.053907 6.425442 7.306145 7.046521 5.802129 2.395974 4.988047 3.369250 1.789906 1.764254 0.000000 7.227752 3.400422 3.875880 2.154540 4.606712 3.399970 5.370526 1.086191 2.153762 5.015527 6.411294 7.101882 8.470465 9.125847 8.528731 5.463330 2.444275 4.287865 5.863419 5.846518 5.850751 0.000000 8.138323 3.875716 3.400253 3.400118 5.332521 2.154213 4.637896 2.153938 1.086018 6.192625 7.606947 8.556509 9.889755 10.324492 9.490229 5.895058 4.275436 2.464947 5.346831 4.639929 5.246450 2.480221 0.000000 3.341176 2.742303 4.029372 2.741777 2.118257 4.994841 4.787472 4.028772 4.994716 1.087057 2.143626 2.629168 4.013074 4.774190 4.454693 3.079968 2.268707 6.001974 4.502293 5.783037 5.082892 4.522696 5.995305 0.000000 3.401648 5.077250 6.308917 5.133084 4.066587 7.375416 6.786011 6.398792 7.414140 2.715230 2.172496 1.085971 2.146946 3.388191 3.814621 4.669911 4.471083 8.346306 6.272373 7.807747 6.956401 6.754599 8.399264 2.424614 0.000000 3.881123 7.096070 8.225163 7.385539 5.823575 9.441675 8.377392 8.720099 9.661302 4.605330 3.386530 2.151472 1.085864 2.151108 3.370034 6.051948 6.769386 10.346209 7.743571 9.402868 8.359007 9.140197 10.690620 4.715885 2.473844 0.000000 3.390829 7.544879 8.451613 8.194867 6.100698 9.806438 8.215399 9.586137 10.315063 5.265620 3.832802 3.395010 2.158896 1.083985 2.155296 5.874760 7.792407 10.581003 7.578605 9.198174 7.941162 10.202316 11.396125 5.846082 4.293411 2.493734 0.000000 2.062219 6.162731 6.811826 7.098951 4.738943 8.199976 6.321697 8.440068 8.925146 4.441742 3.276461 3.812956 3.374324 2.153260 1.085050 4.133274 6.972443 8.847308 5.801614 7.251310 5.849930 9.225780 10.004546 5.374388 4.898787 4.286132 2.500648 0.000000 1.7687981 0.2625662 0.2332583 -9.90998 -9.90572 -9.90277 -9.89671 -9.89654 -9.89547 -9.89535 -9.89488 -9.89401 -9.88197 -0.87384 -0.79085 -0.74085 -0.73437 -0.70574 -0.69692 -0.65450 -0.61878 -0.58830 -0.57528 -0.55050 -0.52492 -0.50027 -0.47032 -0.45729 -0.43488 -0.42923 -0.41153 -0.39607 -0.39036 -0.38030 -0.37312 -0.36743 -0.36104 -0.35086 -0.33822 -0.33397 -0.31928 -0.31767 -0.29814 -0.28788 -0.28038 -0.25834 -0.24074 -0.21746 -0.20220 -0.19006 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22.83063 31.54640 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.99124 -9.93896 -9.93156 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0.42569 0.33704 -0.05774 -0.79615 0.87085 0.13147 0.13123 -0.61678 -0.17278 0.16492 0.00689 0.61415 0.67289 0.25521 0.26253 -1.03902 -0.68548 0.73381 -0.13982 -1.06784 0.27001 2.64051 -0.26969 -0.18586 -2.37764 0.65320 0.19447 -0.88781 -0.20377 0.75086 0.54554 -2.40217 -0.08079 -0.00521 0.03490 0.07989 0.05927 -0.00758 -0.01828 0.00767 -0.03163 0.01316 0.00028 -0.00604 -0.02063 -0.00485 -0.09115 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.15973 0.83030 0.88831 0.74607 1.05181 1.01524 0.86891 0.10621 0.12608 0.26064 1.17428 0.81378 0.75562 0.40964 0.92308 0.92670 0.79379 -0.13838 -0.15070 0.18526 1.17434 0.81385 0.75738 0.36842 0.93089 0.90674 0.77005 -0.10714 -0.10181 0.18257 1.17435 0.81396 0.75389 0.52811 0.93651 0.92592 0.77172 0.12024 0.13198 0.23937 1.17436 0.81386 0.75579 0.55858 0.92389 0.94382 0.75250 0.01810 0.13443 0.21120 1.17436 0.81400 0.75349 0.52640 0.92951 0.92866 0.77614 0.11761 0.16327 0.25071 1.17414 0.81427 0.72416 0.72247 0.94108 0.88603 0.92936 0.25138 0.16451 0.22762 1.17437 0.81410 0.75349 0.51625 0.92439 0.93424 0.77029 -0.00502 0.14541 0.23839 1.17438 0.81411 0.75682 0.50758 0.94287 0.91939 0.76162 0.14603 -0.01667 0.22747 1.17432 0.81389 0.75492 0.51991 0.92391 0.92005 0.80262 0.03162 0.14799 0.24111 1.17435 0.81387 0.77409 0.33486 0.95371 0.86613 0.78405 -0.05541 -0.01811 0.16910 1.17432 0.81404 0.75413 0.50005 0.93133 0.92012 0.79519 0.01436 0.19980 0.23531 1.17440 0.81409 0.75906 0.50751 0.94392 0.91195 0.76533 0.05894 0.06481 0.20397 1.17434 0.81414 0.75600 0.48805 0.94900 0.90262 0.79354 0.13497 -0.02325 0.19752 1.17439 0.81411 0.77052 0.47793 0.88255 0.94029 0.78097 0.14514 0.19156 0.21466 0.51607 0.20509 0.52138 0.23142 0.52118 0.23901 0.51198 0.24495 0.51540 0.25384 0.51253 0.25167 0.52116 0.24834 0.52107 0.24742 0.52185 0.23933 0.51869 0.24009 0.52030 0.23855 0.51805 0.24484 0.52276 0.23144 1.0524 -0.9549 -0.6966 1.5826 -69.6757 -79.3020 -92.9389 -3.3040 -0.6782 0.9935 10.9632 1.3368 -12.3000 -3.3040 -0.6782 0.9935 52.3830 -13.8928 2.2146 -1.7449 -2.2869 -7.2535 5.7913 0.3217 -0.0213 13.8995 -4472.5232 -804.3760 -172.0130 28.6331 12.0559 19.1135 5.8058 -0.2850 0.6402 -907.5508 -974.9223 -168.3817 21.0602 -8.1827 -1.5759 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 0 182.15649999999994 AuxInfo=1/0/N:7,9,8,13,14,6,4,12,5,10,15,3,2,11,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28N2C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s6s8;s5;s1s10;s11;s12;s13;s1s14;s5;s4;s6;s7;s7;s7;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.349848 0.000000 5.149110 1.437740 0.000000 5.302841 1.426964 2.462558 0.000000 2.883636 1.470426 2.515358 2.530609 0.000000 6.542324 2.458713 1.416655 2.805244 3.804072 0.000000 4.911199 2.585309 1.520820 3.874827 2.968524 2.535034 0.000000 6.664753 2.474484 2.853741 1.406412 3.824510 2.442262 4.374008 0.000000 7.201355 2.855435 2.470846 2.438747 4.325845 1.412277 3.849192 1.415140 0.000000 2.450350 2.546854 3.815573 3.054360 1.370840 5.001468 4.330453 4.459970 5.274649 0.000000 1.381118 3.895883 5.008926 4.523957 2.501575 6.301119 5.185248 5.929026 6.699613 1.469995 0.000000 2.445939 5.057935 6.291315 5.404782 3.782198 7.511311 6.585418 6.793715 7.739992 2.511084 1.425504 0.000000 2.841023 6.319298 7.460514 6.777896 4.952073 8.745519 7.557272 8.175304 9.070831 3.798505 2.451714 1.409685 0.000000 2.448973 6.605172 7.548125 7.323791 5.147589 8.916683 7.357766 8.728007 9.448376 4.270497 2.800546 2.432415 1.414108 0.000000 1.358215 5.708060 6.472280 6.635164 4.241466 7.875436 6.107308 8.008541 8.559081 3.689828 2.350535 2.762636 2.427354 1.417143 0.000000 2.465356 2.204446 2.706301 3.496126 1.096540 4.116652 2.544456 4.677088 4.927567 2.086661 2.654237 4.070309 5.014075 4.900932 3.768999 0.000000 5.174202 2.184245 3.456667 1.095470 2.753538 3.900676 4.764015 2.160455 3.425976 2.745219 4.161134 4.790700 6.197106 6.924777 6.435038 3.837494 0.000000 7.270322 3.449721 2.169966 3.901914 4.682071 1.096674 2.714085 3.434174 2.172450 5.953589 7.178636 8.447792 9.630308 9.692602 8.566377 4.805964 4.997334 0.000000 4.503762 2.920941 2.188356 4.256601 2.959491 3.276990 1.106055 4.904565 4.511378 4.228499 4.908484 6.310275 7.191633 6.904979 5.629295 2.352538 5.034082 3.486435 0.000000 5.954686 3.491574 2.170021 4.632465 4.055303 2.609111 1.103001 4.852151 4.020820 5.422567 6.284096 7.687247 8.642073 8.391095 7.102981 3.636470 5.612895 2.318399 1.783382 0.000000 4.502802 2.920082 2.188423 4.256065 2.957704 3.277946 1.106016 4.904707 4.512148 4.226848 4.906624 6.307746 7.189204 6.903204 5.628232 2.350127 5.033227 3.487923 1.777833 1.783432 0.000000 7.454974 3.463552 3.949401 2.173783 4.702962 3.438369 5.469650 1.095667 2.183089 5.121679 6.580205 7.276581 8.682522 9.370812 8.772158 5.636195 2.485910 4.342870 5.981213 5.925518 5.981341 0.000000 8.295953 3.951136 3.458639 3.434940 5.421528 2.179060 4.713934 2.184525 1.095726 6.352701 7.786533 8.800293 10.143652 10.541735 9.653425 6.003788 4.333311 2.501125 5.400982 4.686418 5.402040 2.521632 0.000000 3.408907 2.841598 4.257564 2.798993 2.155510 5.235144 5.063134 4.155683 5.211079 1.097929 2.179233 2.669607 4.074725 4.848995 4.527239 3.084624 2.122540 6.273012 5.051901 6.116382 5.050572 4.607807 6.232403 0.000000 3.428026 5.159983 6.510628 5.209765 4.095110 7.603834 7.036024 6.536426 7.630299 2.726028 2.185254 1.095761 2.182973 3.434005 3.857863 4.629758 4.416636 8.608903 6.842424 8.134533 6.839512 6.864653 8.644608 2.419652 0.000000 3.936316 7.233352 8.437045 7.555677 5.921695 9.682442 8.609805 8.930209 9.913607 4.687407 3.449124 2.179521 1.095297 2.185841 3.430954 6.065608 6.867757 10.601913 8.254678 9.700758 8.251949 9.342782 10.967897 4.776362 2.523725 0.000000 3.425157 7.672276 8.568540 8.416162 6.208051 9.951610 8.285246 9.819682 10.521585 5.363740 3.894014 3.437434 2.194765 1.094294 2.185255 5.890123 8.016062 10.695479 7.794215 9.287782 7.792556 10.464806 11.616168 5.932397 4.359920 2.544994 0.000000 2.083439 6.260691 6.822998 7.329786 4.836739 8.239642 6.216641 8.659912 9.065775 4.533318 3.323869 3.859068 3.430729 2.187810 1.096929 4.149113 7.254295 8.818187 5.679824 7.120445 5.679490 9.496728 10.148400 5.462653 4.953885 4.354214 2.526605 0.000000 1.7183727 0.2538971 0.2215210 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6070 LenP2D= 20367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.15D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.973859667471 -595.066944113132 -0.093084445661 -595.193357809843 -0.126413696711 -595.191966530127 0.001391279717 -595.199880777105 -0.007914246978 -595.200672387705 -0.000791610600 -595.200697768463 -0.000025380758 -595.200700420307 -0.000002651845 -595.200784709804 -0.000084289496 -595.200784779599 -0.000000069795 -595.200784867786 -0.000000088187 -595.200784977143 -0.000000109357 -595.200784981342 -0.000000004199 -595.200784981828 -0.000000000485 -595.200784981835 -0.000000000008 -595.200784981856 -0.000000000020 -595.200784982 16 5.930741974225e+02 -3.084656916609e+03 1.045353714226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200202. IVT= 113998 IEndB= 113998 NGot= 2818572288 MDV= 2697144615 LenX= 2697144615 LenY= 2697113198 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.14033610e-01 -3.75701479e-01 -2.74064019e-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 7 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 0.005525398 0.011940854 0.004674005 0.022620932 -0.009836798 0.002251951 -0.010891749 0.020991529 -0.002568488 -0.010660405 -0.018077064 0.001266926 -0.007765648 0.009251564 0.002701485 -0.008572330 -0.001580489 -0.000434724 0.000751201 0.006663151 -0.004385333 -0.001606006 -0.012153302 0.001655621 -0.013682035 -0.002849812 -0.000887675 -0.011012223 -0.007971700 -0.002753406 -0.006470556 0.004781427 0.004009008 0.006958327 -0.011621957 -0.004844155 0.010652689 -0.014287075 -0.006401641 0.017845948 0.000022175 -0.000720861 -0.012285613 0.017173532 0.007440947 0.008344104 0.005689514 -0.000923371 0.006840762 -0.000817568 0.001654012 -0.001932448 0.005993990 -0.001654217 0.007377683 0.002685441 -0.001486477 -0.004778488 0.002043525 -0.000339991 0.006066612 0.005177148 0.004025175 -0.002212753 -0.006216782 0.001307397 -0.006815496 -0.001549881 -0.000203503 -0.003196886 -0.006328472 -0.003351184 -0.004565259 -0.004735920 -0.001770085 0.004613157 -0.004523338 -0.002061201 0.006373861 0.002695400 0.000865049 0.002477222 0.007440909 0.002934739 0.022620932 0.007599413 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -595.213278777479 -595.213320472111 -0.000041694632 -595.213320473360 -0.000000001248 -595.213261984971 0.000058488389 -595.213261447037 0.000000537933 -595.213262227018 -0.000000779980 -595.213262248172 -0.000000021154 -595.213262258646 -0.000000010474 -595.213262258858 -0.000000000212 -595.213262258913 -0.000000000055 -595.213262258911 0.000000000001 -595.213262259 11 5.920698888076e+02 -3.054214691274e+03 1.030705354503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200202. IVT= 113998 IEndB= 113998 NGot= 2818572288 MDV= 2697144615 LenX= 2697144615 LenY= 2697113198 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.995266 -9.947245 -9.937594 -9.925645 -9.916418 -9.916267 -9.915741 -9.913885 -9.905099 -9.903735 -9.903669 -9.903399 -9.902535 -9.901197 -9.889182 -0.863686 -0.780183 -0.732289 -0.728261 -0.700406 -0.690435 -0.650944 -0.617225 -0.584502 -0.570785 -0.548136 -0.523001 -0.498332 -0.464880 -0.454372 -0.431485 -0.427323 -0.409238 -0.397109 -0.386402 -0.371930 -0.371261 -0.362030 -0.360023 -0.351460 -0.338817 -0.334538 -0.321428 -0.317983 -0.295885 -0.289772 -0.280612 -0.257420 -0.242751 -0.218151 -0.202211 -0.187260 -0.089947 -0.056684 -0.033289 -0.026032 0.024603 0.089661 0.090938 0.094692 0.106366 0.112391 0.118413 0.124641 0.126825 0.133727 0.142184 0.146240 0.152734 0.166112 0.168431 0.177034 0.185313 0.201309 0.214557 0.217099 0.227153 0.232317 0.242118 0.248521 0.254250 0.264999 0.274696 0.283216 0.286029 0.291002 0.303162 0.309330 0.314488 0.321280 0.327861 0.344908 0.345138 0.353262 0.361086 0.361471 0.364615 0.372648 0.373868 0.376243 0.386872 0.392412 0.397031 0.405637 0.407169 0.411355 0.412847 0.427904 0.428475 0.444107 0.465772 0.468590 0.477255 0.490242 0.517557 0.533177 0.542983 0.543525 0.558060 0.574948 0.585895 0.612025 0.621902 0.630512 0.646714 0.658302 0.671378 0.681728 0.704996 0.714393 0.760132 0.766927 0.838562 0.883056 0.885296 0.897849 0.917576 0.931560 0.949460 0.960568 0.970658 0.987269 1.005008 1.025996 1.073673 1.077389 1.090944 1.124001 1.143761 1.161290 1.172029 1.201417 1.245114 1.254181 1.285062 1.299147 1.384418 1.407771 1.458946 1.476931 1.507355 22.283204 22.408795 22.483289 22.515893 22.543076 22.579764 22.614142 22.638051 22.639856 22.680243 22.714698 22.742289 22.777116 22.801739 31.539458 22.045996 15.955181 15.955647 15.955851 15.954352 15.955479 15.955764 15.954416 15.955834 15.954267 15.953201 15.955445 15.953757 15.954833 15.955690 1.816887 1.480714 1.624971 1.654744 1.544057 1.588258 1.657830 1.500777 1.534172 1.557817 1.480243 1.475200 1.407660 1.079750 1.096173 1.379571 1.294298 1.312057 1.396084 1.246499 0.911565 1.339937 1.265561 1.054862 1.413721 1.178332 1.313960 1.412560 0.976638 1.428183 1.430573 1.043114 1.285059 1.135849 1.160567 1.869173 1.271816 1.408871 1.517803 1.391691 1.494870 1.507363 1.158347 1.795101 1.169162 1.248403 1.154649 1.733529 1.230714 1.193229 1.182558 1.130829 1.231434 1.066317 1.100299 1.317262 0.914436 1.235599 1.667906 1.359376 1.180984 1.126428 1.000798 1.198399 1.303332 1.346762 1.303739 1.280650 1.272183 1.368534 1.337567 1.329403 1.315710 1.896686 1.376659 1.457996 1.370743 1.632257 2.054756 1.922295 1.505015 1.779356 1.489773 1.453932 1.928703 1.876905 1.433797 2.173525 2.470989 2.292503 1.842689 1.529215 1.473038 2.081309 2.308180 2.287738 1.793122 1.533375 1.530013 1.993590 2.478011 2.006783 1.538991 2.665663 2.319705 2.408818 2.677929 2.908152 2.397346 2.652205 2.091527 2.460813 2.039353 2.344272 2.654837 2.332648 2.335810 2.545591 2.769061 2.756419 3.017889 2.884984 2.859792 2.979402 2.771133 2.748224 2.953142 2.884712 2.933985 2.797957 2.526719 2.686715 2.647741 2.926900 2.619839 2.598852 2.886342 2.733323 2.792906 2.781772 2.702199 3.067190 2.853909 3.479679 3.087728 2.891022 57.410218 57.407334 57.411280 57.404533 57.407641 57.404264 57.399517 57.395763 57.396743 57.394170 57.395586 57.386033 57.394596 57.383592 80.070202 5.920698888076D+02 PT1407.300S 2017-07-22T00:13:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N 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 -0.053304 0.306914 0.304690 -0.396053 -0.286532 -0.434141 -0.835016 -0.265916 -0.233596 -0.330332 0.203367 -0.338651 -0.203985 -0.186917 -0.392112 0.278841 0.247205 0.239802 0.243072 0.230758 0.235801 0.230494 0.231508 0.238827 0.241222 0.241145 0.237108 0.245800 0.00000 -9.91627 -9.91574 -9.91388 -9.90510 -9.90373 -9.90367 -9.90340 -9.90254 -9.90120 -9.88918 -0.86369 -0.78018 -0.73229 -0.72826 -0.70041 -0.69044 -0.65094 -0.61723 -0.58450 -0.57079 -0.54814 -0.52300 -0.49833 -0.46488 -0.45437 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1.20142 1.24511 1.25418 1.28506 1.29915 1.38442 1.40777 1.45895 1.47693 1.50736 22.28320 22.40879 22.48329 22.51589 22.54308 22.57976 22.61414 22.63805 22.63986 22.68024 22.71470 22.74229 22.77712 22.80174 31.53946 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.99527 -9.94725 -9.93759 -9.92565 -9.91642 -9.91627 -9.91574 -9.91388 -9.90510 -9.90373 -9.90367 -9.90340 -9.90254 -9.90120 -9.88918 -0.86369 -0.78018 -0.73229 -0.72826 -0.70041 -0.69044 -0.65094 -0.61723 -0.58450 -0.57079 -0.54814 -0.52300 -0.49833 -0.46488 -0.45437 -0.43149 -0.42732 -0.40924 -0.39711 -0.38640 -0.37193 -0.37126 -0.36203 -0.36002 -0.35146 -0.33882 -0.33454 -0.32143 -0.31798 -0.29588 -0.28977 -0.28061 -0.25742 -0.24275 -0.21815 -0.20221 -0.18726 -0.08995 -0.05668 -0.03329 -0.02603 0.02460 0.08966 0.09094 0.09469 0.10637 0.11239 0.11841 0.12464 0.12682 0.13373 0.14218 0.14624 0.15273 0.16611 0.16843 0.17703 0.18531 0.20131 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.15975 0.83032 0.88673 0.75409 1.05351 1.03730 0.83278 0.11908 0.10556 0.28737 1.17436 0.81385 0.75219 0.46794 0.90738 0.91516 0.77850 -0.12557 -0.23947 0.21699 1.17443 0.81390 0.75630 0.41370 0.91925 0.89705 0.74670 -0.10362 -0.12731 0.21221 1.17438 0.81399 0.75204 0.55150 0.93034 0.92602 0.75530 0.09865 0.12946 0.24655 1.17439 0.81386 0.75385 0.57987 0.91520 0.96664 0.72344 -0.01239 0.14763 0.22893 1.17440 0.81404 0.75293 0.54401 0.91991 0.92744 0.76335 0.10603 0.15679 0.25675 1.17418 0.81428 0.72213 0.73909 0.93530 0.87211 0.92606 0.25724 0.16542 0.22711 1.17440 0.81412 0.75277 0.53473 0.91627 0.93394 0.75924 -0.00150 0.12467 0.24969 1.17442 0.81414 0.75653 0.52556 0.93752 0.91382 0.74869 0.13868 -0.02032 0.24471 1.17436 0.81391 0.74980 0.55558 0.90851 0.93537 0.77373 0.02536 0.11956 0.25694 1.17443 0.81393 0.77060 0.37949 0.93631 0.86686 0.75857 -0.05033 -0.04603 0.21102 1.17438 0.81407 0.75383 0.52118 0.91935 0.93523 0.76179 0.00345 0.18475 0.25230 1.17444 0.81413 0.75853 0.52329 0.93428 0.93090 0.73143 0.06496 0.03312 0.23370 1.17440 0.81418 0.75570 0.51093 0.93747 0.91158 0.76233 0.12840 -0.06254 0.25120 1.17444 0.81415 0.77018 0.49457 0.87231 0.96151 0.74431 0.14041 0.17820 0.22435 0.51234 0.20281 0.51907 0.25998 0.51699 0.25375 0.50763 0.25311 0.51224 0.26027 0.50765 0.25315 0.51626 0.25762 0.51603 0.25670 0.51803 0.26647 0.51477 0.25474 0.51534 0.24775 0.51354 0.25608 0.51695 0.24475 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 N 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 -0.066490 0.338673 0.297379 -0.378243 -0.291428 -0.415652 -0.832936 -0.258333 -0.233755 -0.313111 0.185145 -0.320341 -0.198783 -0.183658 -0.374440 0.284852 0.220951 0.229258 0.239259 0.227489 0.239198 0.226118 0.227270 0.215495 0.230486 0.236913 0.230378 0.238304 0.00000 3.69099225e-01 -4.01559389e-01 8.76604655e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9382 -1.0207 0.0022 1.3863 -68.5681 -77.5743 -95.3584 -3.2477 0.0224 0.0940 11.9321 2.9260 -14.8581 -3.2477 0.0224 0.0940 50.8188 -14.3100 14.4932 0.9840 -2.8296 3.5706 3.7434 2.2384 3.8703 0.0859 -4636.0282 -864.0385 -113.8287 22.9222 -6.3946 12.6157 -0.1504 -8.5941 -1.5907 -928.0088 -1040.9460 -185.5930 0.3966 -1.9554 0.3645 0 -595.2132623 7.095E-9 2.267E-5 8.871259,2.1754103,-11.0466692,-2.4145542,0.0166264,0.069855 C01 [X(C14H13N1)] 0.3690992 -0.4015594 0.0008766 @ 0.000006851 0.000003529 0.000009647 0.000097389 -0.000056799 0.000005947 -0.000039092 0.000067660 0.000005331 -0.000049789 -0.000007458 -0.000010428 -0.000082969 0.000038168 -0.000018272 0.000011498 -0.000035250 0.000002696 -0.000015914 -0.000009110 -0.000023426 -0.000000989 0.000016927 0.000004233 0.000000477 -0.000005604 0.000003859 0.000000973 -0.000037788 0.000001634 0.000007646 0.000021414 0.000010894 0.000044588 -0.000004958 -0.000015724 -0.000014106 0.000004989 -0.000001565 0.000007808 -0.000025295 -0.000000582 -0.000040609 -0.000005522 -0.000006021 0.000018484 0.000011308 -0.000007082 0.000032319 0.000014248 0.000005810 0.000002860 0.000011821 0.000001244 0.000016638 -0.000004432 0.000010111 -0.000000927 -0.000007161 0.000002567 0.000011453 0.000000751 0.000004624 0.000001924 0.000000049 -0.000001024 0.000001387 0.000004465 -0.000002157 -0.000004224 -0.000001769 0.000013485 -0.000018199 0.000002462 -0.000001156 0.000000563 -0.000000739 0.000001079 -0.000002254 0.000006029 0.000002638 0.000006215 -0.000001934 0.000001640 182.15649999999994 AuxInfo=1/0/N:7,9,8,13,14,6,4,12,5,10,15,3,2,11,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28N2C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s6s8;s5;s1s10;s11;s12;s13;s1s14;s5;s4;s6;s7;s7;s7;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000144802 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:7,9,8,13,14,6,4,12,5,10,15,3,2,11,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28N2C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s6s8;s5;s1s10;s11;s12;s13;s1s14;s5;s4;s6;s7;s7;s7;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14227.inp" -scrdir="/scratch/" chk=000144802-Freq.chk nprocshared=8 mem=21GB #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 000144802 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 14 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 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 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 (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| 0.000099 0.000023 0.007299 0.001949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.731275e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 836.2262131134 176 412 176 52 52 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 28 28 28 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 0 182.15649999999994 AuxInfo=1/0/N:7,9,8,13,14,6,4,12,5,10,15,3,2,11,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28N2C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s6s8;s5;s1s10;s11;s12;s13;s1s14;s5;s4;s6;s7;s7;s7;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.349848 0.000000 5.149110 1.437739 0.000000 5.302841 1.426965 2.462558 0.000000 2.883636 1.470426 2.515358 2.530609 0.000000 6.542324 2.458713 1.416654 2.805244 3.804072 0.000000 4.911199 2.585309 1.520820 3.874827 2.968525 2.535033 0.000000 6.664753 2.474484 2.853740 1.406412 3.824509 2.442261 4.374007 0.000000 7.201355 2.855435 2.470846 2.438747 4.325845 1.412277 3.849192 1.415140 0.000000 2.450349 2.546854 3.815573 3.054361 1.370840 5.001468 4.330453 4.459970 5.274649 0.000000 1.381118 3.895883 5.008926 4.523958 2.501575 6.301118 5.185248 5.929026 6.699613 1.469995 0.000000 2.445938 5.057935 6.291315 5.404783 3.782198 7.511311 6.585418 6.793715 7.739992 2.511083 1.425504 0.000000 2.841023 6.319298 7.460514 6.777896 4.952073 8.745519 7.557272 8.175303 9.070831 3.798505 2.451714 1.409685 0.000000 2.448973 6.605172 7.548125 7.323792 5.147589 8.916683 7.357767 8.728007 9.448376 4.270497 2.800547 2.432415 1.414109 0.000000 1.358215 5.708059 6.472280 6.635164 4.241466 7.875436 6.107308 8.008540 8.559081 3.689828 2.350535 2.762635 2.427354 1.417143 0.000000 2.465357 2.204446 2.706300 3.496126 1.096541 4.116651 2.544455 4.677088 4.927567 2.086661 2.654237 4.070309 5.014075 4.900933 3.768999 0.000000 5.174201 2.184245 3.456667 1.095470 2.753537 3.900676 4.764015 2.160455 3.425976 2.745219 4.161133 4.790700 6.197106 6.924777 6.435038 3.837493 0.000000 7.270323 3.449721 2.169967 3.901915 4.682071 1.096675 2.714085 3.434174 2.172450 5.953589 7.178637 8.447793 9.630308 9.692602 8.566378 4.805964 4.997335 0.000000 4.503762 2.920941 2.188356 4.256601 2.959491 3.276990 1.106056 4.904565 4.511378 4.228499 4.908484 6.310275 7.191633 6.904979 5.629295 2.352538 5.034082 3.486435 0.000000 5.954686 3.491574 2.170021 4.632465 4.055303 2.609111 1.103001 4.852151 4.020820 5.422567 6.284096 7.687247 8.642074 8.391096 7.102981 3.636470 5.612895 2.318399 1.783383 0.000000 4.502802 2.920082 2.188423 4.256066 2.957704 3.277946 1.106016 4.904707 4.512149 4.226848 4.906624 6.307746 7.189204 6.903205 5.628232 2.350127 5.033227 3.487923 1.777834 1.783432 0.000000 7.454974 3.463553 3.949401 2.173783 4.702962 3.438370 5.469650 1.095668 2.183089 5.121679 6.580205 7.276581 8.682522 9.370813 8.772159 5.636195 2.485910 4.342870 5.981213 5.925518 5.981342 0.000000 8.295953 3.951136 3.458639 3.434939 5.421527 2.179060 4.713934 2.184524 1.095726 6.352701 7.786533 8.800293 10.143652 10.541736 9.653424 6.003788 4.333311 2.501125 5.400982 4.686418 5.402040 2.521631 0.000000 3.408907 2.841598 4.257564 2.798994 2.155510 5.235144 5.063134 4.155683 5.211079 1.097929 2.179232 2.669607 4.074725 4.848995 4.527238 3.084624 2.122540 6.273013 5.051901 6.116382 5.050572 4.607807 6.232403 0.000000 3.428026 5.159982 6.510627 5.209765 4.095110 7.603834 7.036024 6.536425 7.630299 2.726028 2.185254 1.095761 2.182973 3.434006 3.857862 4.629758 4.416636 8.608904 6.842424 8.134533 6.839512 6.864653 8.644607 2.419652 0.000000 3.936315 7.233352 8.437044 7.555677 5.921694 9.682441 8.609804 8.930208 9.913606 4.687406 3.449123 2.179520 1.095296 2.185841 3.430953 6.065608 6.867757 10.601913 8.254677 9.700757 8.251948 9.342781 10.967896 4.776361 2.523725 0.000000 3.425157 7.672275 8.568539 8.416162 6.208051 9.951610 8.285246 9.819682 10.521585 5.363739 3.894014 3.437433 2.194764 1.094294 2.185255 5.890124 8.016062 10.695479 7.794214 9.287782 7.792556 10.464806 11.616168 5.932397 4.359920 2.544993 0.000000 2.083439 6.260691 6.822998 7.329787 4.836740 8.239642 6.216641 8.659912 9.065775 4.533317 3.323870 3.859067 3.430729 2.187809 1.096929 4.149114 7.254295 8.818188 5.679825 7.120446 5.679491 9.496729 10.148400 5.462653 4.953885 4.354213 2.526604 0.000000 C14H13N 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 0 182.15649999999994 AuxInfo=1/0/N:7,9,8,13,14,6,4,12,5,10,15,3,2,11,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28N2C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s6s8;s5;s1s10;s11;s12;s13;s1s14;s5;s4;s6;s7;s7;s7;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7183730 0.2538971 0.2215210 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= 6786 NPrTT= 34807 LenC2= 6070 LenP2D= 20367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.15D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -595.008751457144 -595.084687836873 -0.075936379729 -595.205071249801 -0.120383412928 -595.203263509609 0.001807740192 -595.212595621439 -0.009332111830 -595.213280554458 -0.000684933019 -595.213318534946 -0.000037980488 -595.213322058566 -0.000003523620 -595.213261270311 0.000060788255 -595.213261306299 -0.000000035987 -595.213261391657 -0.000000085358 -595.213261463163 -0.000000071506 -595.213261465948 -0.000000002785 -595.213261466058 -0.000000000110 -595.213261466114 -0.000000000056 -595.213261466097 0.000000000017 -595.213261466 16 5.920698828929e+02 -3.054214718253e+03 1.030705360781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200494. IVT= 114290 IEndB= 114290 NGot= 2818572288 MDV= 2697144323 LenX= 2697144323 LenY= 2697112906 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094559. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.41D-15 1.15D-09 XBig12= 1.23D+03 3.15D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.41D-15 1.15D-09 XBig12= 1.37D+02 3.05D+00. 84 vectors produced by pass 2 Test12= 7.41D-15 1.15D-09 XBig12= 8.71D-01 1.16D-01. 84 vectors produced by pass 3 Test12= 7.41D-15 1.15D-09 XBig12= 4.60D-04 1.98D-03. 58 vectors produced by pass 4 Test12= 7.41D-15 1.15D-09 XBig12= 4.94D-08 1.82D-05. 11 vectors produced by pass 5 Test12= 7.41D-15 1.15D-09 XBig12= 2.83D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.15D-09 XBig12= 1.03D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 407 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.395 1.544 161.936 0.017 -0.021 65.512 650.814 -14.349 340.205 0.032 -0.067 98.731 (Enter /mnt/data/applications/G09/g09/l716.exe) PT911.300S 2017-07-22T00:15:27.000+02:00 -13.99527 -9.94725 -9.93759 -9.92565 -9.91642 -9.91627 -9.91574 -9.91389 -9.90510 -9.90374 -9.90367 -9.90340 -9.90254 -9.90120 -9.88918 -0.86369 -0.78018 -0.73229 -0.72826 -0.70041 -0.69044 -0.65094 -0.61723 -0.58450 -0.57079 -0.54814 -0.52300 -0.49833 -0.46488 -0.45437 -0.43149 -0.42732 -0.40924 -0.39711 -0.38640 -0.37193 -0.37126 -0.36203 -0.36002 -0.35146 -0.33882 -0.33454 -0.32143 -0.31798 -0.29589 -0.28977 -0.28061 -0.25742 -0.24275 -0.21815 -0.20221 -0.18726 -0.08995 -0.05668 -0.03329 -0.02603 0.02460 0.08966 0.09094 0.09469 0.10637 0.11239 0.11841 0.12464 0.12683 0.13373 0.14218 0.14624 0.15273 0.16611 0.16843 0.17703 0.18531 0.20131 0.21456 0.21710 0.22715 0.23231 0.24212 0.24852 0.25425 0.26500 0.27470 0.28321 0.28602 0.29100 0.30316 0.30933 0.31449 0.32128 0.32786 0.34491 0.34514 0.35326 0.36109 0.36147 0.36461 0.37265 0.37387 0.37624 0.38687 0.39241 0.39702 0.40564 0.40717 0.41135 0.41285 0.42790 0.42847 0.44411 0.46577 0.46859 0.47726 0.49024 0.51756 0.53318 0.54298 0.54352 0.55806 0.57495 0.58589 0.61203 0.62190 0.63051 0.64671 0.65830 0.67138 0.68173 0.70500 0.71439 0.76013 0.76693 0.83856 0.88306 0.88530 0.89785 0.91757 0.93156 0.94946 0.96057 0.97066 0.98727 1.00500 1.02599 1.07367 1.07739 1.09094 1.12400 1.14376 1.16129 1.17203 1.20141 1.24511 1.25418 1.28506 1.29915 1.38442 1.40777 1.45895 1.47693 1.50735 22.28320 22.40879 22.48329 22.51589 22.54308 22.57976 22.61414 22.63805 22.63986 22.68024 22.71470 22.74229 22.77712 22.80174 31.53946 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 N 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 -0.066489 0.338659 0.297365 -0.378240 -0.291423 -0.415641 -0.832936 -0.258328 -0.233751 -0.313102 0.185132 -0.320338 -0.198781 -0.183658 -0.374433 0.284849 0.220952 0.229256 0.239259 0.227490 0.239198 0.226119 0.227270 0.215494 0.230486 0.236913 0.230377 0.238303 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 N C C C C C C C C C C C C C C -0.066489 0.338659 0.297365 -0.157288 -0.006574 -0.186384 -0.126990 -0.032210 -0.006481 -0.097609 0.185132 -0.089852 0.038131 0.046719 -0.136130 0.00000 3.71209979e-01 -3.99603032e-01 1.02219673e-03 3.32395026e+02 1.54448453e+00 1.61935783e+02 1.65110848e-02 -2.13275867e-02 6.55122815e+01 -0.0007 -0.0006 -0.0002 4.5830 5.3386 15.5677 25.0948 58.3513 71.0034 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6136 58.3333 70.9723 105.1901 177.9827 187.1032 197.7179 227.8797 242.0963 300.5327 392.3804 404.0434 445.1974 477.0368 496.8504 521.8874 545.4295 577.1115 614.7722 647.1866 722.5743 742.2598 759.7295 766.2710 789.3829 834.8005 868.1221 870.0144 877.8738 903.4933 949.4382 956.5929 961.8853 986.5271 988.1068 994.6245 1010.9462 1037.8277 1043.4245 1049.5342 1089.5686 1101.5031 1164.3984 1174.8138 1191.5515 1210.1394 1235.3448 1289.9001 1297.6532 1311.5073 1316.8057 1332.5307 1377.9986 1400.8995 1411.7482 1437.3471 1452.7128 1474.9844 1476.9427 1487.1143 1551.1045 1573.3213 1577.5035 1608.8030 1640.3458 2979.2222 3056.8274 3086.2805 3107.9148 3119.2753 3120.2435 3128.7740 3130.8358 3136.4047 3143.2452 3148.9913 3161.5948 3170.2841 3.7146 4.6980 4.3876 3.7253 1.1366 2.4336 5.8321 2.5494 4.3065 3.3034 3.1623 3.3569 2.6643 4.4531 2.8827 5.0128 3.2378 6.7762 6.9965 6.0310 2.2852 1.6692 1.3770 4.8867 2.3355 4.5963 4.0797 1.3290 1.5406 1.6166 1.3880 1.4639 6.7819 1.3367 1.6064 1.3380 1.1524 2.3932 1.5699 2.1728 1.6223 2.0750 1.0769 1.0911 1.8513 1.6308 2.0586 3.7460 1.6352 1.6216 1.5245 2.7293 4.2301 1.2753 1.9897 2.1608 2.3413 1.0457 1.9426 1.3648 5.2417 5.8374 5.8863 5.8886 5.5648 1.0375 1.0974 1.0987 1.0912 1.0859 1.0888 1.0879 1.0886 1.0871 1.0937 1.0942 1.1008 1.1010 0.0013 0.0094 0.0130 0.0243 0.0212 0.0502 0.1343 0.0780 0.1487 0.1758 0.2869 0.3229 0.3111 0.5971 0.4193 0.8044 0.5675 1.3297 1.5580 1.4883 0.7030 0.5418 0.4683 1.6906 0.8575 1.8872 1.8115 0.5927 0.6995 0.7775 0.7372 0.7892 3.6970 0.7665 0.9241 0.7799 0.6939 1.5188 1.0070 1.4102 1.1347 1.4833 0.8603 0.8873 1.5487 1.4071 1.8510 3.6722 1.6224 1.6434 1.5575 2.8553 4.7326 1.4746 2.3364 2.6302 2.9111 1.3404 2.4966 1.7783 7.4302 8.5135 8.6305 8.9798 8.8221 5.4253 6.0418 6.1657 6.2099 6.2252 6.2456 6.2745 6.2869 6.3004 6.3664 6.3927 6.4827 6.5197 1.0449 1.3854 0.5650 1.4492 0.1879 1.9676 0.4601 0.0010 0.5420 1.3580 2.4000 3.2643 5.2497 3.2502 6.8538 9.3354 7.3773 14.3476 0.2573 0.8289 16.7221 49.4428 18.7772 0.1584 66.8591 0.3253 0.7964 0.3285 4.9732 8.5410 0.0254 3.1811 3.5506 0.8417 1.3322 0.6166 43.9353 3.5086 6.7185 6.9808 4.0366 1.4885 6.7218 2.7550 4.7735 5.3250 12.9559 2.0558 9.9241 2.7883 16.9663 0.0597 7.8345 10.7717 30.5523 3.3749 68.0128 13.0021 34.9459 33.2089 16.2958 54.1685 97.4243 2.6744 37.6348 22.6407 17.0673 24.1065 14.1678 12.7192 29.3991 3.6102 3.3421 8.3640 29.9727 27.9984 43.9843 29.9088 7 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 0.00 -0.18 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 0.18 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.20 0.00 0.00 0.17 0.00 0.00 -0.04 0.00 0.00 -0.21 0.00 0.00 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