Gaussian 09 GINC-KIMIK2031 CBGUSER 000005497 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11979999999994 0 1 AuxInfo=1/0/N:7,8,4,5,12,10,13,11,9,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:27O1NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s1s2;s4;s5;s6;s9;s3s9;s10;s3s12;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8470.inp" -scrdir="/scratch/" chk=000005497.chk nprocshared=4 mem=7GB #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 000005497 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 6 4 5 6 11 13 7 14 15 8 16 17 9 18 19 20 21 22 23 10 11 12 24 25 13 26 27 1.2304 1.456 1.4613 1.3988 1.3519 1.3518 1.5166 1.0957 1.0952 1.5166 1.0932 1.0955 1.4716 1.0948 1.0953 1.0944 1.0951 1.0919 1.0946 1.3809 1.3759 1.3905 1.086 1.0853 1.3857 1.0839 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 11 2 2 2 7 7 14 2 2 2 8 8 16 1 1 2 4 4 4 18 18 19 5 5 5 21 21 22 6 6 10 9 9 12 3 3 9 10 10 13 3 3 12 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 6 13 7 14 15 14 15 15 8 16 17 16 17 17 2 9 9 18 19 20 19 20 20 21 22 23 22 23 23 10 11 11 12 24 24 9 25 25 13 26 26 12 27 27 115.6707 119.3598 124.9695 116.3712 110.1449 109.2642 109.8406 109.0973 110.9717 107.4637 110.1407 110.2475 109.4241 109.4357 110.5909 106.9516 125.4101 116.2572 118.3285 111.3989 111.2465 110.2723 107.656 108.0541 108.0778 111.1503 112.4285 110.0552 107.3776 107.7825 107.865 120.3584 120.3836 119.258 119.0601 121.2714 119.6662 123.3645 114.8453 121.7902 117.9046 121.0079 121.0874 124.0416 115.1833 120.7752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 13 13 11 11 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 1 1 2 2 6 6 11 11 6 6 10 10 9 9 24 24 10 10 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 11 11 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 14 15 7 14 15 8 16 17 8 16 17 1 9 1 9 9 25 12 27 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 11 10 11 12 24 12 24 3 25 3 25 13 26 13 26 3 27 3 27 90.0552 -150.1185 -32.4685 -90.006 29.8203 147.4703 89.937 -149.1958 -31.8347 -89.9979 30.8693 148.2304 0.0094 179.2365 179.9421 -0.8308 0.0041 179.9557 -0.0067 179.9579 -60.7978 59.3265 179.2297 179.2749 -60.6008 59.3023 61.0575 -178.8182 -58.9151 -61.1535 59.2529 179.5168 177.4939 -62.0997 58.1641 59.9228 -179.6708 -59.4069 -90.6974 89.3014 90.0051 -89.9962 -179.9941 0.554 0.0071 -179.4447 179.9968 0.0484 -0.0045 -179.9528 -0.0094 -179.8856 179.4514 -0.4248 0.0096 -179.9532 179.8857 -0.0771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5377 LenP2D= 18509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.31D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00362 0.00452 0.00753 0.00991 0.01276 0.01908 0.02149 0.02231 0.02262 0.02286 0.02315 0.02364 0.02393 0.02845 0.04047 0.04433 0.04555 0.05497 0.05552 0.05612 0.05642 0.05735 0.05779 0.09479 0.09637 0.12803 0.12961 0.15241 0.15603 0.15928 0.15997 0.16002 0.16006 0.16019 0.16027 0.16223 0.16445 0.19469 0.22005 0.22220 0.22553 0.23454 0.23498 0.24754 0.24974 0.26324 0.30723 0.31436 0.33684 0.34091 0.34199 0.34214 0.34246 0.34261 0.34296 0.34365 0.34553 0.34979 0.35043 0.35298 0.35392 0.35520 0.35562 0.36687 0.37362 0.42187 0.44269 0.46165 0.47156 0.47672 0.52908 0.53770 0.55481 0.85490 RFO step: Lambda=-2.75690411D-07. 1 2 3 0.00265194 0.00000528 0.00000000 0.00000362 0.00000183 0.00000183 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 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 2.41391 2.81163 2.80381 2.62697 2.57967 2.58172 2.91551 2.08570 2.08766 2.92102 2.07920 2.09187 2.85434 2.08874 2.08471 2.08929 2.08762 2.08696 2.08901 2.67895 2.68398 2.66516 2.06862 2.07281 2.67423 2.06811 2.07100 2.04231 2.04369 2.18492 2.04808 1.95303 1.88680 1.88560 1.91302 1.93172 1.89205 1.96819 1.91019 1.88702 1.90517 1.92192 1.86868 2.12416 2.07826 2.08042 1.94490 1.92191 1.92428 1.89609 1.88776 1.88752 1.94945 1.93084 1.92128 1.88667 1.88381 1.89003 2.07928 2.14152 2.05421 2.08078 2.08236 2.11987 2.16075 2.01581 2.10619 2.07247 2.11372 2.09693 2.14900 2.02177 2.11234 1.78353 -2.39138 -0.34727 -1.51685 0.59142 2.63553 1.32049 -2.83844 -0.80870 -1.64799 0.47626 2.50601 -0.08563 3.02754 2.88273 -0.28729 0.00173 -3.10846 0.02716 -3.12695 -1.03043 1.07491 -3.12687 -3.12340 -1.01807 1.06334 1.07374 -3.10411 -1.02270 -1.01025 1.09225 -3.10268 -3.13734 -1.03483 1.05342 1.09914 -3.08155 -0.99329 -0.82932 2.17197 2.33994 -0.94195 3.05468 -0.06761 0.04639 -3.07591 -3.04157 0.06707 -0.03837 3.07027 -0.02049 3.13234 3.10138 -0.02898 -0.01781 3.13694 3.11267 -0.01577 -0.00013 -0.00004 -0.00005 0.00003 -0.00007 0.00004 -0.00003 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00013 0.00002 0.00002 0.00000 -0.00001 -0.00009 -0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00007 0.00002 0.00000 0.00002 0.00004 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00006 -0.00007 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00003 0.00003 0.00001 -0.00001 -0.00002 -0.00004 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00015 0.00002 -0.00006 -0.00014 -0.00011 -0.00003 -0.00002 -0.00002 -0.00011 0.00004 0.00000 -0.00010 -0.00013 -0.00008 -0.00004 -0.00001 -0.00006 -0.00004 -0.00003 -0.00029 -0.00002 0.00003 -0.00001 0.00001 -0.00007 -0.00003 -0.00003 0.00003 -0.00001 -0.00015 -0.00001 -0.00011 0.00003 -0.00002 -0.00003 -0.00001 0.00013 -0.00026 -0.00007 0.00027 -0.00020 0.00015 0.00014 0.00013 -0.00002 -0.00012 -0.00017 0.00015 0.00009 -0.00006 0.00004 -0.00005 0.00015 -0.00017 0.00007 -0.00005 -0.00002 0.00002 0.00068 -0.00080 0.00013 -0.00010 0.00033 -0.00022 -0.00004 0.00011 -0.00006 0.00005 0.00010 -0.00015 -0.00002 0.00004 -0.00002 0.00144 0.00136 0.00152 0.00057 0.00049 0.00066 0.00031 -0.00017 0.00011 0.00124 0.00075 0.00103 -0.00049 -0.00090 -0.00141 -0.00182 -0.00030 -0.00048 -0.00024 -0.00014 0.00273 0.00264 0.00273 0.00278 0.00269 0.00278 0.00263 0.00255 0.00264 -0.00023 -0.00030 -0.00034 0.00018 0.00011 0.00007 0.00005 -0.00003 -0.00006 0.00120 0.00150 0.00159 0.00189 -0.00025 -0.00069 -0.00044 -0.00088 0.00029 0.00048 0.00064 0.00083 -0.00004 -0.00011 0.00042 0.00035 0.00040 0.00030 0.00048 0.00038 -0.00010 -0.00008 -0.00005 0.00021 -0.00004 0.00012 -0.00005 0.00008 0.00007 -0.00006 -0.00002 -0.00002 -0.00001 0.00007 -0.00001 -0.00002 0.00003 0.00006 0.00000 -0.00016 0.00012 0.00011 0.00001 -0.00002 -0.00009 -0.00001 0.00000 -0.00014 -0.00004 -0.00026 -0.00010 -0.00004 0.00010 -0.00002 0.00017 -0.00003 -0.00018 -0.00013 0.00022 -0.00038 0.00029 0.00006 -0.00006 -0.00001 0.00020 -0.00022 -0.00016 -0.00001 0.00012 -0.00011 0.00000 0.00016 -0.00029 0.00012 0.00012 0.00000 0.00004 0.00000 0.00013 -0.00014 0.00000 0.00000 0.00011 -0.00011 0.00005 0.00004 -0.00012 -0.00001 -0.00011 0.00012 0.00005 -0.00006 0.00001 0.00172 0.00198 0.00181 -0.00115 -0.00089 -0.00106 0.00046 0.00089 0.00073 0.00356 0.00400 0.00383 0.00121 0.00033 -0.00191 -0.00279 -0.00074 0.00015 0.00051 0.00052 0.00048 0.00023 0.00050 0.00026 0.00001 0.00029 0.00040 0.00015 0.00042 -0.00014 -0.00025 -0.00009 -0.00054 -0.00065 -0.00049 -0.00067 -0.00078 -0.00062 -0.00044 -0.00056 0.00042 0.00030 -0.00014 -0.00027 -0.00001 -0.00014 0.00061 -0.00031 0.00050 -0.00043 -0.00019 -0.00033 -0.00007 -0.00020 -0.00005 -0.00007 0.00008 0.00007 -0.00025 -0.00006 -0.00011 0.00007 -0.00014 0.00010 -0.00007 0.00006 -0.00004 -0.00001 -0.00002 -0.00012 -0.00014 -0.00001 -0.00005 -0.00003 -0.00003 0.00001 -0.00003 -0.00044 0.00010 0.00014 0.00000 -0.00001 -0.00016 -0.00005 -0.00002 -0.00011 -0.00005 -0.00042 -0.00011 -0.00015 0.00013 -0.00004 0.00015 -0.00004 -0.00005 -0.00039 0.00015 -0.00011 0.00008 0.00021 0.00008 0.00012 0.00019 -0.00034 -0.00033 0.00015 0.00021 -0.00018 0.00004 0.00011 -0.00014 -0.00004 0.00019 -0.00004 0.00002 0.00002 0.00081 -0.00094 0.00014 -0.00010 0.00043 -0.00033 0.00001 0.00015 -0.00018 0.00005 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00316 0.00333 0.00333 -0.00057 -0.00040 -0.00040 0.00077 0.00072 0.00083 0.00479 0.00475 0.00486 0.00071 -0.00057 -0.00332 -0.00460 -0.00104 -0.00033 0.00027 0.00037 0.00321 0.00287 0.00324 0.00304 0.00270 0.00307 0.00303 0.00269 0.00306 -0.00037 -0.00055 -0.00043 -0.00036 -0.00054 -0.00042 -0.00062 -0.00080 -0.00069 0.00076 0.00094 0.00201 0.00219 -0.00038 -0.00095 -0.00046 -0.00102 0.00092 0.00018 0.00114 0.00040 -0.00023 -0.00044 0.00035 0.00015 0.00035 0.00024 0.00055 0.00044 2.41366 2.81156 2.80371 2.62704 2.57953 2.58181 2.91544 2.08576 2.08762 2.92101 2.07918 2.09176 2.85421 2.08873 2.08466 2.08926 2.08760 2.08697 2.08898 2.67850 2.68408 2.66530 2.06862 2.07280 2.67407 2.06807 2.07098 2.04220 2.04364 2.18450 2.04797 1.95288 1.88693 1.88556 1.91317 1.93168 1.89200 1.96781 1.91034 1.88691 1.90526 1.92213 1.86875 2.12428 2.07845 2.08008 1.94457 1.92206 1.92450 1.89592 1.88780 1.88763 1.94931 1.93080 1.92147 1.88662 1.88383 1.89005 2.08009 2.14058 2.05435 2.08068 2.08280 2.11955 2.16077 2.01596 2.10601 2.07252 2.11371 2.09690 2.14903 2.02175 2.11234 1.78669 -2.38805 -0.34394 -1.51742 0.59102 2.63513 1.32126 -2.83772 -0.80786 -1.64320 0.48101 2.51086 -0.08492 3.02696 2.87941 -0.29189 0.00070 -3.10879 0.02742 -3.12658 -1.02722 1.07778 -3.12364 -3.12036 -1.01536 1.06641 1.07677 -3.10142 -1.01965 -1.01062 1.09171 -3.10311 -3.13770 -1.03537 1.05299 1.09851 -3.08235 -0.99398 -0.82856 2.17291 2.34196 -0.93976 3.05430 -0.06856 0.04593 -3.07693 -3.04065 0.06725 -0.03723 3.07067 -0.02072 3.13190 3.10173 -0.02884 -0.01746 3.13717 3.11322 -0.01533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000027 0.009543 0.002651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.549099e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 6 4 5 6 11 13 7 14 15 8 16 17 9 18 19 20 21 22 23 10 11 12 24 25 13 26 27 1.2774 1.4878 1.4837 1.3901 1.3651 1.3662 1.5428 1.1037 1.1047 1.5457 1.1003 1.107 1.5105 1.1053 1.1032 1.1056 1.1047 1.1044 1.1055 1.4176 1.4203 1.4103 1.0947 1.0969 1.4151 1.0944 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 5 11 2 2 2 7 7 14 2 2 2 8 8 16 1 1 2 4 4 4 18 18 19 5 5 5 21 21 22 6 6 10 9 9 12 3 3 9 10 10 13 3 3 12 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 6 13 7 14 15 14 15 15 8 16 17 16 17 17 2 9 9 18 19 20 19 20 20 21 22 23 22 23 23 10 11 11 12 24 24 9 25 25 13 26 26 12 27 27 117.0155 117.095 125.1869 117.3464 111.9006 108.1054 108.0371 109.6081 110.6796 108.4065 112.7692 109.4456 108.1184 109.1584 110.1178 107.0673 121.7051 119.0757 119.1995 111.4343 110.1174 110.2534 108.6381 108.1609 108.147 111.6953 110.6292 110.0811 108.098 107.9343 108.2907 119.1339 122.7001 117.6976 119.22 119.3107 121.4599 123.8019 115.4976 120.6758 118.744 121.1075 120.1454 123.1289 115.8387 121.0284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 13 13 11 11 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 1 1 2 2 6 6 11 11 6 6 10 10 9 9 24 24 10 10 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 11 11 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 14 15 7 14 15 8 16 17 8 16 17 1 9 1 9 9 25 12 27 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 11 10 11 12 24 12 24 3 25 3 25 13 26 13 26 3 27 3 102.1889 -137.0162 -19.8969 -86.9092 33.8857 151.0049 75.6585 -162.6307 -46.3348 -94.4231 27.2878 143.5836 -4.9061 173.465 165.1684 -16.4605 0.0994 -178.1015 1.556 -179.1613 -59.0392 61.5877 -179.1565 -178.9578 -58.3309 60.9249 61.5209 -177.8522 -58.5965 -57.8831 62.5815 -177.7705 -179.7562 -59.2916 60.3563 62.9758 -176.5596 -56.9116 -47.5168 124.4447 134.0688 -53.9696 175.0206 -3.8738 2.658 -176.2364 -174.2691 3.8428 -2.1985 175.9134 -1.1738 179.4696 177.696 -1.6606 -1.0202 179.7332 178.3427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:7,8,4,5,12,10,13,11,9,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:27O1NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s1s2;s4;s5;s6;s9;s3s9;s10;s3s12;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337683 0.000000 4.388972 4.536459 0.000000 2.838070 1.456018 5.907188 0.000000 3.679546 1.461316 4.525758 2.469589 0.000000 1.230365 1.398778 3.735460 2.464482 2.536746 0.000000 3.470499 2.437404 6.276440 1.516571 3.253415 3.257511 0.000000 4.414159 2.441694 5.217130 3.252685 1.516633 3.331473 4.399611 0.000000 2.298111 2.464880 2.401368 3.804866 2.936302 1.471571 4.527958 3.556450 0.000000 3.167624 3.311062 2.795275 4.629972 3.542864 2.475135 5.619135 3.587292 1.380858 0.000000 3.154062 3.307629 1.351899 4.618187 3.551605 2.471169 4.966150 4.442230 1.375873 2.378425 0.000000 4.408688 4.549522 2.417589 5.934452 4.523534 3.743826 6.831619 4.501914 2.388600 1.390470 2.728737 0.000000 4.852058 4.998572 1.351820 6.424185 4.896735 4.180913 7.057486 5.201673 2.709747 2.378436 2.297513 1.385681 0.000000 2.497816 2.091268 6.278756 1.095749 3.342531 2.575811 2.141971 3.897956 4.020831 4.739221 4.974816 6.110625 6.716983 0.000000 3.808879 2.098037 6.614406 1.095155 2.561608 3.314053 2.165233 2.969148 4.522523 5.157115 5.396883 6.435802 7.021235 1.766432 0.000000 3.917108 2.106268 3.647273 3.345041 1.093236 2.706358 3.896147 2.144473 2.583890 3.238511 2.847272 3.960842 4.090708 4.174211 3.607767 0.000000 4.394974 2.097687 5.318775 2.553352 1.095487 3.361197 2.965483 2.160765 3.910440 4.624059 4.340491 5.564605 5.821294 3.601122 2.425457 1.758870 0.000000 4.187991 2.718827 6.224116 2.170271 3.045729 3.712186 1.094777 4.315101 4.757776 5.873378 5.003357 6.970025 7.067707 3.065163 2.530336 3.569074 2.458952 0.000000 3.035360 2.705324 5.860369 2.168757 3.718982 3.060304 1.095280 4.984179 4.271702 5.491848 4.540522 6.653486 6.753411 2.497675 3.080630 4.135323 3.623626 1.767921 0.000000 4.227025 3.387555 7.352255 2.155894 4.188217 4.196822 1.094412 5.179292 5.543013 6.584910 6.030922 7.842116 8.121346 2.474361 2.499862 4.922324 3.792286 1.771698 1.772371 0.000000 4.654845 2.721251 6.182435 3.043317 2.167477 3.750898 4.311004 1.095102 4.292196 4.325715 5.300047 5.365871 6.170641 3.577940 2.456290 3.063963 2.514226 4.347090 5.049486 4.897241 0.000000 4.189509 2.724172 4.822639 3.726129 2.180839 3.165844 4.994294 1.091900 3.124715 2.786333 4.165496 3.672897 4.575453 4.140544 3.625973 2.526645 3.084777 5.062321 5.423131 5.812225 1.762315 0.000000 5.426704 3.390836 5.568100 4.185622 2.153368 4.285998 5.176645 1.094624 4.295252 4.236174 4.986587 4.894423 5.491254 4.924082 3.795666 2.467862 2.494323 4.898376 5.802469 5.945433 1.769080 1.767421 0.000000 3.270414 3.393830 3.881226 4.530136 3.711447 2.709968 5.733342 3.404490 2.154773 1.086003 3.373372 2.146532 3.367392 4.491095 4.925633 3.699586 4.798902 6.098964 5.731745 6.599816 3.929486 2.452365 4.144674 0.000000 3.260787 3.395002 2.058790 4.517277 3.727720 2.714210 4.525918 4.896841 2.155080 3.376794 1.085345 3.813122 3.259278 4.940428 5.376022 3.062269 4.295194 4.492190 3.965305 5.572719 5.690928 4.828928 5.444098 4.293833 0.000000 5.245189 5.375523 3.390759 6.718141 5.279493 4.630395 7.732531 4.980848 3.380061 2.158957 3.812331 1.083909 2.155464 6.839038 7.123289 4.788044 6.331799 7.891850 7.616019 8.712957 5.785208 4.033540 5.282141 2.486418 4.896264 0.000000 5.912154 6.054797 2.062250 7.489515 5.851189 5.264664 8.093162 6.088796 3.794011 3.374357 3.261444 2.153114 1.085002 7.800582 8.061869 4.982627 6.737168 8.049791 7.776194 9.165879 7.087912 5.450716 6.252350 4.282071 4.114171 2.500519 0.000000 1.4434772 0.5198210 0.4645880 -9.93671 -9.93577 -9.93160 -9.92630 -9.92332 -9.91920 -9.89509 -9.88641 -0.96961 -0.88152 -0.86981 -0.75679 -0.71944 -0.71190 -0.68077 -0.60938 -0.59243 -0.58501 -0.57234 -0.50762 -0.48784 -0.46345 -0.45260 -0.44595 -0.41371 -0.40855 -0.39814 -0.38565 -0.37074 -0.36741 -0.36168 -0.35381 -0.34771 -0.33881 -0.32904 -0.32589 -0.31877 -0.30732 -0.27021 -0.25497 -0.21277 -0.20662 -0.19730 -0.06586 -0.05048 -0.02051 0.07399 0.07820 0.08607 0.08901 0.09720 0.10115 0.11541 0.12235 0.13001 0.13513 0.14871 0.14924 0.15123 0.16113 0.17145 0.17791 0.17926 0.18639 0.20206 0.20433 0.20913 0.21771 0.22933 0.23625 0.24996 0.26677 0.26854 0.27109 0.28058 0.28835 0.29732 0.30334 0.32538 0.33266 0.34173 0.34952 0.35965 0.36634 0.37805 0.38889 0.39865 0.40523 0.42059 0.42618 0.43465 0.43953 0.44371 0.47362 0.49258 0.50263 0.52080 0.52767 0.54607 0.58181 0.58939 0.62993 0.63945 0.65033 0.66185 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.73494 -14.03159 -14.00174 -9.99787 -9.94273 -9.93671 -9.93577 -9.93160 -9.92630 -9.92332 -9.91920 -9.89509 -9.88641 -0.96961 -0.88152 -0.86981 -0.75679 -0.71944 -0.71190 -0.68077 -0.60938 -0.59243 -0.58501 -0.57234 -0.50762 -0.48784 -0.46345 -0.45260 -0.44595 -0.41371 -0.40855 -0.39814 -0.38565 -0.37074 -0.36741 -0.36168 -0.35381 -0.34771 -0.33881 -0.32904 -0.32589 -0.31877 -0.30732 -0.27021 -0.25497 -0.21277 -0.20662 -0.19730 -0.06586 -0.05048 -0.02051 0.07399 0.07820 0.08607 0.08901 0.09720 0.10115 0.11541 0.12235 0.13001 0.13513 0.14871 0.14924 0.15123 0.16113 0.17145 0.17791 0.17926 0.18639 0.20206 0.20433 0.20913 0.21771 0.22933 0.23625 0.24996 0.26677 0.26854 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0.00520 -0.00674 -0.00877 -0.00453 0.02878 -0.00049 0.01148 0.00747 0.01290 -0.03749 -0.04256 0.04669 -0.02205 0.01820 0.00036 -0.00096 -0.02873 -0.02558 -0.01705 0.03488 -0.00095 -0.04732 0.07331 -0.06352 0.04407 -0.03055 -0.04515 0.03314 0.06781 0.01279 -0.03942 0.04452 -0.10106 -0.03464 -0.02689 0.01676 0.01563 -0.04021 0.01602 0.06424 0.06678 -0.04692 0.07341 0.03659 0.03468 0.07135 -0.02013 0.04803 0.05198 0.08483 0.02537 -0.03565 -0.02568 0.04899 -0.11850 -0.05147 0.05536 -0.06752 -0.02769 -0.02861 -0.03361 0.08837 0.01864 -0.06278 0.03511 0.02388 0.05096 0.15314 -0.06560 -0.02738 0.05292 -0.05145 0.13777 -0.10159 0.00314 0.11834 -0.02586 0.15595 0.06822 0.27786 -0.03749 -0.81091 -0.14004 0.09139 -0.27672 0.05884 -0.51866 -0.60509 0.07740 0.70914 -0.29570 -0.00278 0.10364 0.52362 -0.04624 0.02655 0.01313 0.00741 -0.00087 -0.01372 0.00257 0.00190 -0.00137 0.00329 0.00339 -0.00499 0.01661 -0.00231 -0.00016 -0.00006 0.00197 0.00235 -0.00010 0.00145 0.00245 0.00026 0.00016 -0.00066 0.00155 0.00007 0.00029 0.00024 -0.00738 0.00073 -0.00258 0.00307 0.00017 0.00180 -0.01357 0.00007 0.01284 -0.00990 0.00782 0.01493 0.05225 0.04908 -0.03082 0.00958 -0.02618 0.04650 -0.01376 -0.03757 0.04884 -0.06115 0.02573 0.04079 0.08928 -0.01289 -0.08723 0.01075 0.01374 -0.00274 0.00410 -0.10122 0.04698 0.11046 0.00554 -0.02588 0.00588 -0.16145 -0.09822 -0.12791 0.37036 -0.17861 0.11511 0.11616 -0.23232 -0.38570 -0.64174 0.17991 -0.24881 -0.06892 0.19554 0.10084 -0.22558 -0.35096 -0.34285 0.25108 -0.09965 -0.35795 0.80164 -0.51817 0.35679 -0.04177 0.19751 0.51881 0.18636 -0.08258 -0.88784 0.30125 -1.16904 -0.93201 -0.39785 0.62370 0.54820 -0.32511 -0.35837 1.34305 -0.20505 -0.20250 0.60223 0.77973 0.49961 0.76292 0.19198 0.07085 0.49006 0.61353 1.48709 0.08566 0.07226 1.59049 -2.18186 0.38372 0.86429 -0.46737 0.15225 -0.99264 -1.08800 1.50953 0.61649 -0.61647 -0.00506 0.53096 0.68158 -1.27587 -0.13570 -0.42276 -0.03690 0.36533 -0.08278 0.32217 -0.12934 -0.30386 -0.20428 -0.65394 -0.05077 -0.57876 0.12051 2.11301 0.47012 0.11089 0.70207 0.04926 1.58376 2.25574 -0.23454 -2.46870 0.35818 0.03187 -0.53306 -1.82605 0.08632 -0.13103 -0.06497 -0.03228 -0.00124 0.10115 0.00043 -0.02491 0.02407 -0.04159 0.03573 0.03333 -0.11352 0.01352 1 O 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 H 1S 2S 15 H 1S 2S 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 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 1 O 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 H 1S|2S|15 H 1S|2S|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 1.13246 0.85922 0.97171 0.84806 1.30889 1.05118 1.04131 0.42735 0.26554 0.32402 1.15920 0.83109 0.82397 0.66478 0.95920 1.02976 1.09661 0.05988 0.16785 0.30533 1.15978 0.83030 0.89533 0.72708 0.96674 0.89523 1.06187 -0.03201 0.20630 0.27096 1.17425 0.81428 0.73590 0.60776 0.77714 0.94336 0.94464 0.06032 0.14785 0.15949 1.17427 0.81426 0.73600 0.61938 0.96850 0.80939 0.88220 0.21199 0.04628 0.11648 1.17441 0.81393 0.78748 0.25882 0.90868 0.83463 0.79716 0.11935 0.09293 0.14283 1.17421 0.81435 0.72816 0.66509 0.92400 0.91195 0.89348 0.21007 0.19063 0.15647 1.17421 0.81433 0.72821 0.66784 0.93085 0.89054 0.90984 0.21498 0.14398 0.18827 1.17424 0.81380 0.76234 0.35707 0.92744 0.84152 0.89591 -0.11694 0.05903 -0.05373 1.17435 0.81400 0.75904 0.49971 0.92545 0.81471 0.89720 0.03395 0.19224 0.21518 1.17434 0.81398 0.76291 0.52681 0.87954 0.84004 0.90042 0.18076 0.21323 0.20898 1.17434 0.81411 0.75724 0.48474 0.92290 0.82992 0.88974 0.02703 0.20926 0.08346 1.17438 0.81417 0.76948 0.47997 0.94361 0.79935 0.86475 0.15178 0.17611 0.17074 0.51359 0.22872 0.52039 0.26547 0.51874 0.23319 0.51900 0.25279 0.51547 0.27656 0.51230 0.23373 0.51367 0.26550 0.51440 0.26699 0.51683 0.24105 0.51362 0.26381 0.51912 0.21531 0.52113 0.21023 0.51811 0.24027 0.52171 0.22930 1.8955 4.5548 0.2217 4.9384 -70.8639 -81.6143 -80.9450 -1.8736 8.2345 -4.0800 6.9438 -3.8066 -3.1372 -1.8736 8.2345 -4.0800 -14.8978 -2.4446 -11.4957 -6.6222 16.6092 -19.6476 -1.0767 7.6533 6.9425 -3.0931 -2221.1701 -737.4522 -407.6621 -60.9957 13.7456 14.2857 0.7361 11.6918 5.9822 -530.7224 -497.3829 -192.8746 11.9537 12.8316 -8.4487 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 0 164.11979999999994 AuxInfo=1/0/N:7,8,4,5,12,10,13,11,9,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:27O1NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s1s2;s4;s5;s6;s9;s3s9;s10;s3s12;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330377 0.000000 4.715104 4.481858 0.000000 2.751349 1.487848 5.890055 0.000000 3.702011 1.483713 4.403300 2.533884 0.000000 1.277386 1.390133 3.840069 2.455658 2.551658 0.000000 3.397078 2.511258 6.270478 1.542824 3.476776 3.265069 0.000000 4.445742 2.523077 5.378165 3.233847 1.545737 3.447270 4.512124 0.000000 2.405922 2.502530 2.457240 3.850892 3.005754 1.510454 4.555229 3.877274 0.000000 2.978707 3.658373 2.841605 4.916684 4.120860 2.525102 5.769958 4.613531 1.417637 0.000000 3.547636 3.151566 1.365104 4.533076 3.256325 2.572291 4.927823 4.387571 1.420300 2.428722 0.000000 4.315719 4.865607 2.445879 6.212522 5.084145 3.816473 6.978659 5.568359 2.439422 1.410341 2.767008 0.000000 4.995456 5.154505 1.366186 6.578314 5.156720 4.289949 7.147334 5.860596 2.783034 2.431308 2.333111 1.415141 0.000000 2.372208 2.110097 6.330313 1.103707 3.339240 2.558881 2.177466 3.774550 4.055778 4.881879 4.998153 6.261494 6.838113 0.000000 3.738327 2.109983 6.537413 1.104742 2.551223 3.312987 2.191932 2.856520 4.589590 5.620075 5.216191 6.886301 7.235163 1.791267 0.000000 3.971869 2.121069 3.448854 3.440669 1.100266 2.701890 4.215570 2.171676 2.562835 3.658861 2.466474 4.380488 4.251018 4.188198 3.620641 0.000000 4.419959 2.109105 5.005122 2.684603 1.106972 3.351592 3.250339 2.189007 3.889019 5.117350 3.878021 6.029636 5.937158 3.696786 2.499198 1.775078 0.000000 4.133540 2.785935 6.125509 2.201903 3.335215 3.713326 1.105315 4.522706 4.771882 6.107529 4.842256 7.193509 7.156291 3.106078 2.563915 3.976687 2.802759 0.000000 2.953511 2.784697 5.934154 2.183599 3.970375 3.063588 1.103179 5.135108 4.274249 5.440664 4.635563 6.608545 6.776204 2.505864 3.102935 4.509055 3.914596 1.793911 0.000000 4.153277 3.463818 7.370951 2.187154 4.383139 4.218247 1.105606 5.223206 5.586901 6.736639 6.026147 7.992328 8.223652 2.525881 2.527709 5.218704 4.076613 1.790496 1.788609 0.000000 4.635848 2.797260 6.342722 2.971722 2.207312 3.855130 4.314576 1.104723 4.609500 5.342891 5.252604 6.428358 6.826190 3.408751 2.300329 3.102850 2.572176 4.442487 5.079248 4.818801 0.000000 4.234024 2.816560 5.168490 3.692569 2.193582 3.317469 5.089700 1.104371 3.555311 3.970816 4.288583 4.904805 5.397273 3.974674 3.514660 2.514466 3.107297 5.257814 5.556018 5.831606 1.788305 0.000000 5.482701 3.469287 5.701104 4.189210 2.187404 4.405012 5.332412 1.105457 4.611502 5.319909 4.878912 6.083769 6.215054 4.824908 3.695316 2.513618 2.509558 5.161366 6.008390 6.031039 1.787328 1.791078 0.000000 2.803183 3.881040 3.935501 4.931324 4.520308 2.714591 5.919967 4.779149 2.174253 1.094666 3.423371 2.190623 3.437133 4.663187 5.617487 4.285088 5.566342 6.427790 5.607311 6.779756 5.341155 4.009190 5.591611 0.000000 3.826781 3.009817 2.087059 4.249944 3.030981 2.816011 4.377411 4.403557 2.193179 3.433835 1.096885 3.862519 3.306045 4.903014 4.897654 2.326598 3.350231 4.093068 4.139007 5.478992 5.201204 4.575659 4.837819 4.345804 0.000000 5.051809 5.797582 3.423581 7.095240 6.028962 4.707931 7.932040 6.342379 3.441581 2.186693 3.860644 1.094398 2.180794 7.035810 7.751375 5.361529 7.018010 8.211827 7.546471 8.911664 7.171038 5.556022 6.839576 2.547210 4.955414 0.000000 6.069015 6.222469 2.091085 7.656818 6.129775 5.385071 8.192375 6.786668 3.878312 3.435107 3.307628 2.191470 1.095929 7.933476 8.293041 5.163379 6.866949 8.148909 7.806129 9.276424 7.790804 6.310066 7.035801 4.362987 4.171979 2.529709 0.000000 1.3667856 0.4790188 0.4413886 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5343 LenP2D= 18272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.40D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.143371864710 -573.070501862822 0.072870001888 -573.276966310347 -0.206464447524 -573.246303208972 0.030663101374 -573.382905126200 -0.136601917228 -573.414343124458 -0.031437998258 -573.415188026493 -0.000844902035 -573.415321659044 -0.000133632551 -573.415357175367 -0.000035516323 -573.415360781037 -0.000003605669 -573.415365081101 -0.000004300064 -573.415364961031 0.000000120070 -573.415365265880 -0.000000304850 -573.415365311296 -0.000000045415 -573.415365338079 -0.000000026784 -573.415365339495 -0.000000001415 -573.415365339533 -0.000000000039 -573.415365339539 -0.000000000005 -573.415365340 18 5.715256245923e+02 -2.927768494805e+03 9.865444949694e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.45741127e-01 1.79198952e+00 8.72366840e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027297174 -0.047461975 -0.035165939 -0.009587399 -0.010542155 -0.005744844 -0.005180183 -0.005506827 0.008417575 0.003335423 -0.008163302 -0.006845247 -0.011142411 -0.000959831 -0.002790345 0.002622201 0.037046065 0.027630944 0.007639185 -0.005424967 0.005830162 0.003020733 0.013617268 0.000355089 0.018378927 0.013693381 0.001214480 -0.005209612 0.014120544 -0.019634276 -0.009658634 -0.013830945 0.025307228 -0.003722540 0.007090718 -0.012390212 -0.019252855 -0.001761532 0.012693243 -0.001302867 -0.002215977 -0.005637972 0.002044717 0.006712224 -0.000242837 -0.005353075 -0.002052400 0.004301457 0.005116856 -0.000555233 0.003810561 0.000353503 0.003241942 0.006776419 -0.002874663 -0.004240872 -0.001688918 0.007443477 -0.002179252 0.000120176 0.005873748 0.001524940 -0.003473640 -0.006211939 -0.002510585 -0.002914737 -0.001205792 0.007441722 0.003002136 0.004354446 0.001708395 -0.004906289 0.005728439 -0.004311775 0.003491020 -0.004795106 0.003650840 -0.003382158 -0.007711753 0.001869589 0.001866924 0.047461975 0.011573361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -573.430964353466 -573.431073774511 -0.000109421045 -573.431073822564 -0.000000048053 -573.431013929475 0.000059893089 -573.431010496232 0.000003433242 -573.431014344452 -0.000003848220 -573.431014372454 -0.000000028002 -573.431014431455 -0.000000059001 -573.431014433041 -0.000000001586 -573.431014433176 -0.000000000134 -573.431014433178 -0.000000000003 -573.431014433179 -0.000000000001 -573.431014433 12 5.705804042535e+02 -2.891874038267e+03 9.692766558318e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.731809 -14.036091 -14.007530 -10.001579 -9.946560 -9.946443 -9.944626 -9.934982 -9.933591 -9.931649 -9.925437 -9.900646 -9.889472 -0.944882 -0.872263 -0.855604 -0.745304 -0.711692 -0.703402 -0.675886 -0.605303 -0.587828 -0.580549 -0.565683 -0.499453 -0.478867 -0.461380 -0.443609 -0.441787 -0.408314 -0.402683 -0.390362 -0.384171 -0.367423 -0.363566 -0.357711 -0.348560 -0.343980 -0.334829 -0.328108 -0.322616 -0.313955 -0.306018 -0.266913 -0.248302 -0.213882 -0.207350 -0.197484 -0.075251 -0.066069 -0.014427 0.067131 0.077165 0.083804 0.088188 0.096375 0.104570 0.107608 0.126210 0.127539 0.136104 0.139857 0.144148 0.152102 0.158554 0.169826 0.174670 0.178032 0.182585 0.195382 0.198470 0.204693 0.212580 0.223710 0.236358 0.246518 0.251927 0.266157 0.271528 0.279102 0.284733 0.291360 0.300658 0.322244 0.326951 0.329363 0.341930 0.353241 0.357891 0.365644 0.377907 0.392220 0.398288 0.404855 0.414181 0.420412 0.426584 0.430671 0.448851 0.475698 0.486311 0.495569 0.506787 0.523653 0.536369 0.562278 0.601531 0.619327 0.638045 0.656272 0.665857 0.683630 0.687422 0.738498 0.797287 0.817866 0.844712 0.859729 0.874353 0.881826 0.899462 0.912497 0.924465 0.955560 0.961910 0.985906 0.994007 1.040814 1.049171 1.071360 1.088377 1.094164 1.106049 1.136538 1.149179 1.165169 1.196013 1.223547 1.243166 1.272538 1.357158 1.390276 1.460149 1.488665 1.709508 22.309274 22.473706 22.496706 22.528971 22.555671 22.591831 22.614205 22.632308 22.646358 22.716066 31.496802 31.516580 41.566815 29.117682 22.046620 22.046545 15.956742 15.954313 15.958922 15.955885 15.953364 15.958834 15.954860 15.955172 15.957170 15.957221 2.394009 1.841133 2.071269 1.732506 1.577293 1.519760 1.558486 1.613764 1.425678 1.548421 1.557877 1.365844 1.246980 1.306815 1.433523 1.250181 1.201116 1.134519 1.175461 1.348800 1.225301 1.334041 1.218036 1.683870 1.242977 1.243909 1.568680 1.326320 1.302077 1.196091 1.344554 1.307569 1.989331 2.001625 2.229056 1.678410 1.574182 2.070701 1.699756 1.054595 1.151567 1.239638 1.622330 1.152041 1.395378 1.242767 1.276697 1.134021 1.227456 1.374209 1.285564 1.045812 1.186336 0.990593 1.178362 1.178955 1.390842 1.368985 1.574479 1.285871 1.138872 1.174594 1.466269 1.291377 1.374093 1.555732 1.813742 1.498145 1.471396 1.428644 1.681283 1.573817 1.643070 1.791086 1.775280 1.976740 1.583194 2.194637 2.130279 2.270578 2.264321 2.111155 1.939095 2.123833 2.321170 2.060232 2.339059 2.339031 1.930048 2.370411 2.184339 1.759140 2.919046 3.050972 2.057284 2.388311 2.032853 2.171098 2.238004 2.355061 2.412933 2.632828 2.394627 2.545348 2.756727 2.945547 2.713491 2.932957 2.621168 2.934350 2.824284 2.966577 2.907781 2.982490 2.815826 2.584682 2.752827 2.626883 2.611135 2.637807 2.693619 2.667730 2.652403 2.782794 2.767733 2.797196 2.800399 2.974510 2.870356 3.761494 3.639133 5.167033 57.408662 57.409407 57.408434 57.408813 57.400351 57.399027 57.379919 57.388206 57.386722 57.385501 80.072202 80.070073 105.844000 5.705804042535D+02 PT2464.800S 2017-04-14T03:39:31.000+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 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.229737 -0.097669 0.018416 -0.364986 -0.378749 0.069790 -0.668414 -0.663045 0.339327 -0.325843 -0.501010 -0.192752 -0.344336 0.257697 0.214136 0.248064 0.228215 0.207972 0.253975 0.220835 0.218617 0.242115 0.222563 0.265565 0.268646 0.241617 0.248990 0.00000 -9.94644 -9.94463 -9.93498 -9.93359 -9.93165 -9.92544 -9.90065 -9.88947 -0.94488 -0.87226 -0.85560 -0.74530 -0.71169 -0.70340 -0.67589 -0.60530 -0.58783 -0.58055 -0.56568 -0.49945 -0.47887 -0.46138 -0.44361 -0.44179 -0.40831 -0.40268 -0.39036 -0.38417 -0.36742 -0.36357 -0.35771 -0.34856 -0.34398 -0.33483 -0.32811 -0.32262 -0.31396 -0.30602 -0.26691 -0.24830 -0.21388 -0.20735 -0.19748 -0.07525 -0.06607 -0.01443 0.06713 0.07717 0.08380 0.08819 0.09638 0.10457 0.10761 0.12621 0.12754 0.13610 0.13986 0.14415 0.15210 0.15855 0.16983 0.17467 0.17803 0.18258 0.19538 0.19847 0.20469 0.21258 0.22371 0.23636 0.24652 0.25193 0.26616 0.27153 0.27910 0.28473 0.29136 0.30066 0.32224 0.32695 0.32936 0.34193 0.35324 0.35789 0.36564 0.37791 0.39222 0.39829 0.40485 0.41418 0.42041 0.42658 0.43067 0.44885 0.47570 0.48631 0.49557 0.50679 0.52365 0.53637 0.56228 0.60153 0.61933 0.63804 0.65627 0.66586 0.68363 0.68742 0.73850 0.79729 0.81787 0.84471 0.85973 0.87435 0.88183 0.89946 0.91250 0.92447 0.95556 0.96191 0.98591 0.99401 1.04081 1.04917 1.07136 1.08838 1.09416 1.10605 1.13654 1.14918 1.16517 1.19601 1.22355 1.24317 1.27254 1.35716 1.39028 1.46015 1.48866 1.70951 22.30927 22.47371 22.49671 22.52897 22.55567 22.59183 22.61421 22.63231 22.64636 22.71607 31.49680 31.51658 41.56681 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.73181 -14.03609 -14.00753 -10.00158 -9.94656 -9.94644 -9.94463 -9.93498 -9.93359 -9.93165 -9.92544 -9.90065 -9.88947 -0.94488 -0.87226 -0.85560 -0.74530 -0.71169 -0.70340 -0.67589 -0.60530 -0.58783 -0.58055 -0.56568 -0.49945 -0.47887 -0.46138 -0.44361 -0.44179 -0.40831 -0.40268 -0.39036 -0.38417 -0.36742 -0.36357 -0.35771 -0.34856 -0.34398 -0.33483 -0.32811 -0.32262 -0.31396 -0.30602 -0.26691 -0.24830 -0.21388 -0.20735 -0.19748 -0.07525 -0.06607 -0.01443 0.06713 0.07717 0.08380 0.08819 0.09638 0.10457 0.10761 0.12621 0.12754 0.13610 0.13986 0.14415 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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 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 1 O 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 H 1S|2S|15 H 1S|2S|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 1.13253 0.85918 0.97156 0.87343 1.29727 1.04941 1.02452 0.43846 0.32681 0.30382 1.15924 0.83105 0.82275 0.70143 0.95216 1.02890 1.08266 0.07611 0.21101 0.26984 1.15981 0.83029 0.89391 0.74778 0.94601 0.82102 1.14195 -0.08272 0.27904 0.26629 1.17432 0.81428 0.73502 0.62394 0.76223 0.91810 0.95239 0.06735 0.11339 0.17149 1.17432 0.81427 0.73401 0.64004 0.96686 0.79715 0.86817 0.20999 0.04528 0.12613 1.17450 0.81402 0.78557 0.27752 0.89342 0.80163 0.80345 0.09316 0.11518 0.10949 1.17425 0.81438 0.72700 0.67812 0.91853 0.88902 0.89879 0.21221 0.16756 0.18372 1.17425 0.81438 0.72701 0.67604 0.92482 0.87133 0.91024 0.21834 0.13440 0.19407 1.17436 0.81392 0.75697 0.43335 0.90507 0.78050 0.91957 -0.10234 0.22115 -0.18253 1.17443 0.81404 0.76059 0.53478 0.92016 0.72817 0.94889 0.00621 0.21433 0.19296 1.17441 0.81402 0.76167 0.54864 0.88728 0.76224 0.93497 0.16157 0.22420 0.19399 1.17440 0.81416 0.75726 0.50678 0.92851 0.75771 0.92660 0.04278 0.24530 0.02772 1.17445 0.81419 0.77044 0.49923 0.93708 0.74757 0.89044 0.13638 0.21643 0.14507 0.50858 0.23116 0.51708 0.28161 0.51583 0.23271 0.51461 0.26549 0.51040 0.28156 0.50878 0.23874 0.50896 0.27408 0.51082 0.27320 0.50930 0.26362 0.50857 0.26921 0.51170 0.21711 0.51637 0.21934 0.51313 0.25266 0.51591 0.23877 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 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.276980 -0.135160 -0.003381 -0.332500 -0.376217 0.132069 -0.663564 -0.644887 0.279978 -0.294547 -0.462984 -0.181227 -0.331270 0.260266 0.201306 0.251455 0.219897 0.208039 0.252473 0.216955 0.215975 0.227083 0.222219 0.271187 0.264293 0.234205 0.245316 0.00000 4.99393466e-01 1.32167998e+00 1.56524959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2693 3.3594 0.3978 3.6132 -67.7085 -80.5377 -82.3541 1.5570 10.9206 -2.8018 9.1583 -3.6709 -5.4874 1.5570 10.9206 -2.8018 -28.6331 -18.8341 -10.4951 0.0023 -1.5184 -22.4999 -3.4493 1.5674 8.3048 -2.6977 -2292.8103 -686.9281 -508.2827 -66.8202 21.7219 -37.0491 -36.1417 31.8124 -48.5353 -559.0185 -534.9060 -210.4894 -8.6826 -3.1262 -14.3959 0 -573.4310144 3.674E-9 4.841E-5 6.8089714,-2.729253,-4.0797183,1.1576009,8.1191801,-2.0830366 C01 [X(C10H14N2O1)] 0.4993935 1.32168 0.156525 @ -0.000029403 0.000073620 0.000101052 0.000058834 -0.000050632 0.000155254 0.000077647 -0.000064103 0.000022186 -0.000019704 -0.000000625 0.000026137 -0.000017205 0.000055152 -0.000034507 -0.000016875 -0.000039115 -0.000158133 0.000014076 -0.000012691 -0.000042197 -0.000019534 -0.000015880 -0.000004940 -0.000068678 0.000005379 -0.000144887 0.000130292 -0.000048783 0.000103906 -0.000056560 0.000058725 0.000056872 -0.000062335 -0.000014495 0.000077607 0.000001140 0.000029380 -0.000115385 -0.000006955 0.000008862 -0.000012834 0.000003090 0.000000115 -0.000004590 0.000038093 -0.000013070 0.000005880 0.000002165 -0.000014563 -0.000020956 -0.000020654 0.000006476 -0.000003838 0.000007451 0.000016648 0.000007189 -0.000009117 0.000014777 0.000016159 -0.000009334 -0.000018449 0.000004244 -0.000004725 0.000002181 -0.000014251 0.000001592 -0.000009394 -0.000014258 -0.000029031 0.000025069 -0.000004808 0.000005695 0.000000750 -0.000013212 0.000016500 0.000004613 0.000008950 0.000013534 0.000000051 0.000003360 164.11979999999994 AuxInfo=1/0/N:7,8,4,5,12,10,13,11,9,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:27O1NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s1s2;s4;s5;s6;s9;s3s9;s10;s3s12;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000005497 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:7,8,4,5,12,10,13,11,9,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:27O1NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s1s2;s4;s5;s6;s9;s3s9;s10;s3s12;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7930.inp" -scrdir="/scratch/" chk=000005497-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 000005497 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000173 0.000056 0.123132 0.033198 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.541178e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 778.5859513349 158 368 158 48 48 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 27 27 27 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 0 164.11979999999994 AuxInfo=1/0/N:7,8,4,5,12,10,13,11,9,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:27O1NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s1s2;s4;s5;s6;s9;s3s9;s10;s3s12;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330378 0.000000 4.715103 4.481857 0.000000 2.751349 1.487848 5.890054 0.000000 3.702011 1.483713 4.403300 2.533884 0.000000 1.277387 1.390134 3.840068 2.455658 2.551657 0.000000 3.397079 2.511259 6.270478 1.542824 3.476777 3.265069 0.000000 4.445742 2.523077 5.378165 3.233847 1.545737 3.447270 4.512124 0.000000 2.405922 2.502530 2.457239 3.850892 3.005753 1.510454 4.555229 3.877274 0.000000 2.978706 3.658373 2.841605 4.916684 4.120860 2.525101 5.769959 4.613532 1.417638 0.000000 3.547636 3.151566 1.365104 4.533075 3.256325 2.572290 4.927822 4.387571 1.420300 2.428723 0.000000 4.315719 4.865607 2.445879 6.212522 5.084145 3.816473 6.978660 5.568359 2.439422 1.410341 2.767009 0.000000 4.995456 5.154505 1.366186 6.578314 5.156720 4.289949 7.147334 5.860596 2.783034 2.431308 2.333112 1.415141 0.000000 2.372209 2.110097 6.330313 1.103708 3.339240 2.558881 2.177467 3.774550 4.055779 4.881879 4.998153 6.261494 6.838113 0.000000 3.738327 2.109983 6.537412 1.104742 2.551222 3.312987 2.191933 2.856519 4.589590 5.620075 5.216190 6.886301 7.235163 1.791267 0.000000 3.971869 2.121069 3.448854 3.440669 1.100266 2.701889 4.215570 2.171677 2.562835 3.658862 2.466474 4.380489 4.251019 4.188199 3.620640 0.000000 4.419960 2.109104 5.005122 2.684603 1.106972 3.351592 3.250340 2.189008 3.889018 5.117350 3.878020 6.029637 5.937159 3.696787 2.499198 1.775078 0.000000 4.133540 2.785935 6.125508 2.201903 3.335215 3.713327 1.105314 4.522706 4.771882 6.107529 4.842255 7.193509 7.156291 3.106079 2.563916 3.976687 2.802759 0.000000 2.953512 2.784697 5.934154 2.183599 3.970375 3.063589 1.103179 5.135108 4.274249 5.440665 4.635562 6.608545 6.776204 2.505864 3.102935 4.509054 3.914596 1.793910 0.000000 4.153277 3.463818 7.370950 2.187154 4.383140 4.218247 1.105606 5.223206 5.586900 6.736639 6.026147 7.992327 8.223652 2.525881 2.527710 5.218704 4.076613 1.790496 1.788609 0.000000 4.635848 2.797259 6.342722 2.971722 2.207311 3.855129 4.314576 1.104723 4.609499 5.342891 5.252603 6.428358 6.826190 3.408751 2.300328 3.102849 2.572175 4.442486 5.079247 4.818800 0.000000 4.234025 2.816560 5.168490 3.692569 2.193581 3.317469 5.089700 1.104371 3.555311 3.970817 4.288583 4.904806 5.397274 3.974674 3.514660 2.514466 3.107297 5.257814 5.556018 5.831606 1.788304 0.000000 5.482702 3.469287 5.701104 4.189210 2.187404 4.405012 5.332413 1.105457 4.611502 5.319910 4.878912 6.083770 6.215055 4.824909 3.695315 2.513618 2.509558 5.161366 6.008390 6.031040 1.787328 1.791078 0.000000 2.803182 3.881039 3.935500 4.931323 4.520307 2.714590 5.919966 4.779149 2.174253 1.094665 3.423371 2.190623 3.437134 4.663186 5.617486 4.285088 5.566342 6.427789 5.607311 6.779755 5.341154 4.009190 5.591611 0.000000 3.826781 3.009817 2.087059 4.249944 3.030981 2.816011 4.377411 4.403557 2.193178 3.433835 1.096884 3.862519 3.306045 4.903014 4.897653 2.326598 3.350231 4.093068 4.139006 5.478992 5.201204 4.575659 4.837819 4.345803 0.000000 5.051809 5.797583 3.423581 7.095241 6.028962 4.707931 7.932040 6.342380 3.441582 2.186693 3.860644 1.094398 2.180794 7.035810 7.751375 5.361529 7.018010 8.211827 7.546471 8.911664 7.171038 5.556023 6.839577 2.547210 4.955414 0.000000 6.069014 6.222468 2.091085 7.656817 6.129774 5.385070 8.192375 6.786668 3.878311 3.435107 3.307628 2.191469 1.095928 7.933476 8.293040 5.163379 6.866948 8.148908 7.806128 9.276423 7.790803 6.310066 7.035801 4.362987 4.171978 2.529709 0.000000 C10H14N2O 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 0 164.11979999999994 AuxInfo=1/0/N:7,8,4,5,12,10,13,11,9,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:27O1NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s1s2;s4;s5;s6;s9;s3s9;s10;s3s12;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3667855 0.4790188 0.4413886 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= 5671 NPrTT= 28756 LenC2= 5343 LenP2D= 18272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.40D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.170693777728 -572.969058139754 0.201635637975 -573.274620288296 -0.305562148542 -573.386169891179 -0.111549602882 -573.420216555208 -0.034046664030 -573.430405044672 -0.010188489463 -573.430914501841 -0.000509457170 -573.430984942903 -0.000070441061 -573.431008431869 -0.000023488966 -573.431008192304 0.000000239564 -573.431006561925 0.000001630379 -573.431008566077 -0.000002004152 -573.431008596911 -0.000000030834 -573.431008625503 -0.000000028592 -573.431008629677 -0.000000004174 -573.431008629789 -0.000000000112 -573.431008629790 -0.000000000001 -573.431008629803 -0.000000000013 -573.431008630 18 5.705803753801e+02 -2.891873694355e+03 9.692763590104e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001373. IVT= 95972 IEndB= 95972 NGot= 2818572288 MDV= 2739580676 LenX= 2739580676 LenY= 2739555271 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913366. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 2.53D+02 7.96D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 9.22D+01 2.87D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 2.56D-01 5.22D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 6.98D-05 8.89D-04. 48 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 9.93D-09 9.93D-06. 3 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 4.84D-13 9.34D-08. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 2.35D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 377 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.304 -3.219 97.327 3.588 10.323 106.767 268.811 -9.116 176.860 3.542 48.450 217.140 (Enter /mnt/data/applications/G09/g09/l716.exe) PT881S 2017-04-14T03:41:27.000+02:00 -18.73182 -14.03610 -14.00754 -10.00159 -9.94657 -9.94644 -9.94463 -9.93499 -9.93359 -9.93165 -9.92544 -9.90065 -9.88947 -0.94489 -0.87227 -0.85561 -0.74531 -0.71169 -0.70340 -0.67589 -0.60531 -0.58783 -0.58055 -0.56568 -0.49945 -0.47887 -0.46138 -0.44361 -0.44179 -0.40831 -0.40268 -0.39036 -0.38417 -0.36743 -0.36357 -0.35771 -0.34856 -0.34398 -0.33483 -0.32811 -0.32262 -0.31396 -0.30602 -0.26692 -0.24830 -0.21389 -0.20736 -0.19749 -0.07525 -0.06608 -0.01443 0.06713 0.07716 0.08379 0.08816 0.09637 0.10454 0.10760 0.12621 0.12753 0.13608 0.13985 0.14415 0.15209 0.15854 0.16981 0.17467 0.17802 0.18258 0.19538 0.19846 0.20469 0.21258 0.22368 0.23634 0.24652 0.25191 0.26613 0.27150 0.27907 0.28471 0.29134 0.30064 0.32226 0.32694 0.32935 0.34193 0.35321 0.35789 0.36563 0.37790 0.39224 0.39827 0.40483 0.41414 0.42042 0.42658 0.43065 0.44885 0.47569 0.48630 0.49553 0.50677 0.52364 0.53637 0.56228 0.60155 0.61936 0.63808 0.65624 0.66585 0.68364 0.68742 0.73851 0.79731 0.81783 0.84470 0.85974 0.87436 0.88184 0.89946 0.91250 0.92446 0.95555 0.96190 0.98589 0.99403 1.04082 1.04917 1.07134 1.08837 1.09415 1.10604 1.13655 1.14916 1.16516 1.19600 1.22354 1.24317 1.27253 1.35716 1.39028 1.46012 1.48863 1.70947 22.30927 22.47370 22.49671 22.52897 22.55567 22.59182 22.61420 22.63230 22.64636 22.71606 31.49679 31.51657 41.56681 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 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.276925 -0.135031 -0.003294 -0.332451 -0.376126 0.131819 -0.663625 -0.645000 0.280107 -0.294549 -0.463156 -0.181156 -0.331272 0.260252 0.201288 0.251465 0.219873 0.208045 0.252480 0.216952 0.216016 0.227095 0.222227 0.271203 0.264284 0.234179 0.245300 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.276925 -0.135031 -0.003294 0.129089 0.095212 0.131819 0.013852 0.020338 0.280107 -0.023346 -0.198872 0.053024 -0.085972 0.00000 5.60479407e-01 1.25613015e+00 -3.58762454e-01 1.63304255e+02 -3.21893389e+00 9.73268498e+01 3.58783732e+00 1.03234690e+01 1.06767445e+02 -25.0590 -9.8807 0.0004 0.0006 0.0008 2.5111 9.7581 41.6014 54.4617 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.0015 41.5593 54.3960 70.2514 104.4035 130.1174 204.4231 215.2030 227.9115 279.9110 302.3843 332.4269 365.2692 392.0846 421.6003 509.3286 546.5301 602.5998 624.1739 701.2677 713.2904 725.7305 772.0415 780.5607 825.8610 859.4613 929.8324 939.8515 950.8657 991.3499 993.1203 1009.3843 1025.8323 1065.9948 1080.6327 1092.3841 1096.1827 1111.1672 1186.6830 1202.5986 1214.7655 1274.8449 1300.9188 1305.8015 1329.8842 1342.4821 1356.4749 1382.3272 1388.3756 1401.3391 1408.6001 1452.5030 1458.5827 1466.2729 1469.7881 1475.5363 1482.6951 1484.6251 1540.4213 1557.6459 1580.4321 2985.3510 2985.4878 3000.1249 3014.6494 3068.9355 3076.5965 3083.6738 3086.7660 3101.7052 3104.5688 3121.7767 3134.3966 3151.7416 3171.9462 2.5469 3.1677 3.9159 4.0363 3.8388 2.8969 3.2245 1.2182 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