Gaussian 09 GINC-KIMIK2071 CBGUSER 000297280 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.15129999999988 0 1 AuxInfo=1/0/N:17,15,16,11,12,9,7,10,14,13,6,5,8,4,3,1,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:27O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;;s5;s3s5;s6s7;s5;s6;s6;s4s8;s4s10;s11;s12;s15s16;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27619.inp" -scrdir="/scratch/" chk=000297280.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297280 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R28 1 2 3 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 14 15 15 16 16 17 3 3 8 13 14 7 8 10 9 11 12 9 18 13 19 14 20 15 21 16 22 23 24 17 25 17 26 27 1.2212 1.2195 1.4706 1.3466 1.3667 1.4655 1.4125 1.4095 1.4716 1.4048 1.4063 1.3412 1.101 1.4206 1.0949 1.3966 1.0901 1.3974 1.0916 1.3962 1.0884 1.1051 1.099 1.3981 1.0896 1.3994 1.0891 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 13 7 7 8 9 9 11 5 5 9 3 3 5 6 6 7 5 5 14 6 6 15 6 6 16 4 4 8 4 4 10 11 11 17 12 12 17 15 15 16 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 2 8 8 14 8 10 10 11 12 12 9 18 18 5 13 13 7 19 19 14 20 20 15 21 21 16 22 22 8 23 23 10 24 24 17 25 25 17 26 26 16 27 27 124.3557 116.7478 118.8954 118.1415 122.2754 120.355 117.3666 121.0101 119.3623 119.6242 123.5362 114.9277 121.5166 123.1643 117.4854 119.3488 123.2188 115.0909 121.6871 119.8902 119.7468 120.3595 120.0198 120.0262 119.9513 120.0219 120.1349 119.8416 122.531 117.254 120.215 122.7199 115.6088 121.6713 120.2106 119.7565 120.0329 120.1964 119.8863 119.9172 119.9238 120.0642 120.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 14 14 13 13 8 8 10 10 7 7 10 10 7 7 8 8 11 11 12 12 9 9 12 12 9 9 11 11 5 5 18 18 3 3 5 5 5 5 20 20 6 6 21 21 6 6 22 22 11 11 25 25 12 12 26 26 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 8 8 8 8 13 13 14 14 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 13 5 13 8 23 10 24 9 18 9 18 3 13 3 13 14 20 14 20 7 19 7 19 15 21 15 21 16 22 16 22 6 19 6 19 4 23 4 23 4 24 4 24 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 27 -173.2454 6.3141 7.1237 -173.3168 0.1282 -179.8402 0.1598 -179.8482 133.01 -45.4038 -47.6322 133.954 -0.5756 179.8727 -179.9515 0.4968 -179.6181 -0.2833 -0.2295 179.1053 37.3564 -141.9977 -143.3094 37.3365 179.6544 0.2456 0.322 -179.0869 -179.9992 0.4423 -0.6557 179.7858 -178.6488 0.6639 -0.3361 178.9765 179.958 -0.0745 -0.465 179.5025 -0.1051 179.9034 -179.4357 0.5728 0.1397 -179.8589 179.549 -0.4496 0.529 -179.585 -179.9111 -0.0252 -0.2698 179.843 179.7288 -0.1584 -0.0656 179.8216 -179.9515 -0.0643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7503 NPrTT= 39168 LenC2= 6631 LenP2D= 22146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.75D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00336 0.00487 0.01557 0.01756 0.01785 0.01859 0.01950 0.02030 0.02046 0.02064 0.02075 0.02087 0.02105 0.02111 0.02112 0.02120 0.02122 0.02130 0.02184 0.02321 0.02715 0.02779 0.09220 0.15496 0.15916 0.15996 0.16000 0.16000 0.16002 0.16016 0.16063 0.16229 0.16435 0.21020 0.22000 0.22019 0.22402 0.22877 0.23263 0.23464 0.24125 0.24998 0.25324 0.26180 0.27411 0.33049 0.33507 0.33793 0.34073 0.34530 0.34736 0.34863 0.34925 0.34927 0.34965 0.35045 0.36018 0.38010 0.39968 0.41448 0.41841 0.42795 0.43874 0.45254 0.45450 0.45863 0.46201 0.49008 0.50452 0.52740 0.58581 0.72838 0.75088 0.95324 RFO step: Lambda=-3.47942026D-08. 1 2 3 0.00258873 0.00000292 0.00000000 0.00000158 0.00000001 0.00000001 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 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 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 2.44269 2.44829 2.79670 2.56224 2.59631 2.77285 2.71262 2.70509 2.77423 2.69790 2.69517 2.59699 2.06267 2.68433 2.07847 2.65055 2.06590 2.65913 2.06944 2.66357 2.07366 2.06734 2.06971 2.67885 2.06998 2.67234 2.06976 2.07006 2.14992 2.04892 2.08396 2.02742 2.16921 2.12548 1.98837 2.15167 2.06788 2.06363 2.17397 2.01960 2.08956 2.15580 2.01279 2.11459 2.20203 1.99802 2.08298 2.11902 2.09127 2.07270 2.10478 2.09713 2.08127 2.11404 2.07937 2.08978 2.15623 2.04595 2.08100 2.16069 2.01723 2.10525 2.10221 2.08949 2.09149 2.09304 2.09400 2.09614 2.08867 2.09631 2.09821 -2.69348 0.44480 0.47700 -2.66791 0.00643 -3.13923 -0.01078 3.13657 2.86354 -0.26704 -0.25981 2.89280 0.01224 -3.12585 3.13687 -0.00123 3.12227 -0.04053 -0.00284 3.11755 -0.02052 3.14001 3.12163 -0.00103 -3.14017 0.00167 0.00087 -3.14047 3.14033 -0.00185 -0.00074 3.14027 3.13453 -0.02684 -0.01849 3.10333 -3.13902 0.00672 -0.00065 -3.13810 0.00934 -3.13829 -3.11127 0.02429 -0.00056 -3.14121 3.14078 0.00014 0.00029 3.14135 -3.14071 0.00035 0.00009 -3.14092 3.14074 -0.00028 0.00005 3.14106 -3.14102 -0.00001 0.00000 0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00004 -0.00004 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00003 0.00000 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00014 -0.00012 0.00006 0.00002 0.00012 0.00001 -0.00005 0.00000 0.00006 0.00002 0.00000 0.00013 0.00000 -0.00006 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00007 0.00005 0.00003 0.00000 -0.00006 0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00021 -0.00014 -0.00007 0.00019 -0.00002 -0.00017 -0.00010 0.00001 0.00009 0.00008 -0.00005 -0.00003 0.00002 -0.00005 0.00003 0.00001 -0.00002 0.00002 0.00014 0.00003 -0.00016 -0.00006 0.00000 0.00007 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00061 -0.00057 -0.00075 -0.00071 -0.00010 -0.00014 0.00005 -0.00020 0.00145 0.00138 0.00157 0.00149 0.00008 0.00003 -0.00003 -0.00007 -0.00007 0.00002 0.00003 0.00013 -0.00007 -0.00007 0.00000 0.00000 0.00004 -0.00002 -0.00003 -0.00009 -0.00002 -0.00005 0.00005 0.00002 0.00004 0.00004 0.00012 0.00011 0.00007 0.00011 0.00011 0.00016 -0.00002 0.00024 -0.00012 0.00014 0.00001 0.00001 0.00006 0.00006 -0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00004 0.00002 0.00006 0.00000 0.00004 0.00002 0.00004 0.00003 -0.00002 0.00004 -0.00005 -0.00005 0.00000 0.00004 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00005 -0.00001 -0.00003 0.00001 0.00002 0.00009 0.00005 -0.00013 0.00003 -0.00007 0.00004 -0.00007 -0.00001 0.00009 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00019 -0.00005 -0.00013 0.00001 0.00014 0.00017 -0.00026 0.00020 0.00203 0.00157 0.00219 0.00173 0.00019 0.00004 0.00004 -0.00011 -0.00015 0.00011 0.00000 0.00027 0.00008 -0.00029 -0.00003 -0.00040 -0.00015 -0.00021 -0.00004 -0.00011 0.00012 0.00015 0.00002 0.00004 -0.00006 0.00033 0.00041 0.00080 -0.00009 -0.00013 0.00004 0.00001 0.00020 -0.00028 -0.00007 -0.00055 0.00002 -0.00003 0.00008 0.00003 0.00002 0.00003 0.00000 0.00000 0.00003 0.00002 0.00008 0.00007 -0.00005 -0.00004 -0.00005 -0.00004 0.00002 0.00005 -0.00012 -0.00015 0.00010 -0.00003 0.00008 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00014 -0.00001 -0.00009 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00008 0.00002 0.00007 0.00000 -0.00010 0.00008 0.00001 -0.00004 0.00004 0.00000 0.00030 -0.00009 -0.00020 0.00022 -0.00009 -0.00013 -0.00017 0.00000 0.00018 0.00007 -0.00002 -0.00005 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00003 0.00010 0.00007 -0.00018 -0.00006 -0.00002 0.00007 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00080 -0.00062 -0.00088 -0.00070 0.00004 0.00004 -0.00021 0.00000 0.00348 0.00295 0.00376 0.00323 0.00027 0.00008 0.00001 -0.00018 -0.00023 0.00014 0.00003 0.00039 0.00001 -0.00036 -0.00003 -0.00040 -0.00011 -0.00023 -0.00007 -0.00019 0.00011 0.00010 0.00007 0.00006 -0.00002 0.00036 0.00053 0.00092 -0.00002 -0.00001 0.00016 0.00016 0.00017 -0.00004 -0.00019 -0.00040 0.00003 -0.00002 0.00014 0.00009 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00008 0.00003 -0.00003 0.00002 -0.00005 0.00000 2.44271 2.44834 2.79659 2.56209 2.59641 2.77282 2.71270 2.70510 2.77423 2.69791 2.69520 2.59700 2.06266 2.68447 2.07846 2.65046 2.06590 2.65913 2.06944 2.66354 2.07366 2.06736 2.06970 2.67884 2.06998 2.67235 2.06976 2.07006 2.14984 2.04894 2.08403 2.02742 2.16911 2.12557 1.98838 2.15163 2.06793 2.06363 2.17427 2.01951 2.08936 2.15602 2.01270 2.11446 2.20186 1.99802 2.08316 2.11910 2.09125 2.07266 2.10478 2.09710 2.08130 2.11404 2.07934 2.08981 2.15633 2.04602 2.08082 2.16063 2.01721 2.10532 2.10220 2.08951 2.09148 2.09305 2.09400 2.09614 2.08867 2.09630 2.09821 -2.69428 0.44418 0.47612 -2.66861 0.00647 -3.13920 -0.01098 3.13658 2.86703 -0.26409 -0.25605 2.89602 0.01251 -3.12578 3.13687 -0.00141 3.12204 -0.04039 -0.00281 3.11795 -0.02051 3.13965 3.12160 -0.00143 -3.14028 0.00144 0.00080 -3.14066 3.14044 -0.00175 -0.00067 3.14033 3.13450 -0.02648 -0.01796 3.10424 -3.13904 0.00671 -0.00049 -3.13794 0.00952 -3.13833 -3.11146 0.02389 -0.00054 -3.14123 3.14093 0.00023 0.00027 3.14136 -3.14072 0.00036 0.00012 -3.14095 3.14081 -0.00025 0.00001 3.14108 -3.14107 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.009878 0.002589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.881788e-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 1 2 3 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 14 15 15 16 16 17 3 3 8 13 14 7 8 10 9 11 12 9 18 13 19 14 20 15 21 16 22 23 24 17 25 17 26 27 1.2926 1.2956 1.48 1.3559 1.3739 1.4673 1.4355 1.4315 1.4681 1.4277 1.4262 1.3743 1.0915 1.4205 1.0999 1.4026 1.0932 1.4072 1.0951 1.4095 1.0973 1.094 1.0952 1.4176 1.0954 1.4141 1.0953 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 13 7 7 8 9 9 11 5 5 9 3 3 5 6 6 7 5 5 14 6 6 15 6 6 16 4 4 8 4 4 10 11 11 17 12 12 17 15 15 16 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 2 8 8 14 8 10 10 11 12 12 9 18 18 5 13 13 7 19 19 14 20 20 15 21 21 16 22 22 8 23 23 10 24 24 17 25 25 17 26 26 16 27 27 123.1816 117.3945 119.4019 116.1628 124.2865 121.7811 113.9251 123.2816 118.481 118.2374 124.5593 115.7146 119.7231 123.5181 115.3245 121.1571 126.167 114.4782 119.3461 121.4111 119.8209 118.7572 120.595 120.1568 119.2482 121.1257 119.139 119.7354 123.5429 117.2242 119.2324 123.7984 115.5788 120.622 120.4475 119.7192 119.8333 119.9225 119.9773 120.1002 119.6719 120.1098 120.2183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 2 14 14 13 13 8 8 10 10 7 7 10 10 7 7 8 8 11 11 12 12 9 9 12 12 9 9 11 11 5 5 18 18 3 3 5 5 5 5 20 20 6 6 21 21 6 6 22 22 11 11 25 25 12 12 26 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 8 8 8 8 13 13 14 14 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 13 5 13 8 23 10 24 9 18 9 18 3 13 3 13 14 20 14 20 7 19 7 19 15 21 15 21 16 22 16 22 6 19 6 19 4 23 4 23 4 24 4 24 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 -154.3251 25.485 27.3301 -152.8598 0.3683 -179.8647 -0.6174 179.7125 164.069 -15.3002 -14.8858 165.745 0.7012 -179.0982 179.7292 -0.0702 178.8927 -2.3221 -0.1625 178.6227 -1.1759 179.9093 178.856 -0.0589 -179.9183 0.0959 0.0499 -179.9359 179.9276 -0.1061 -0.0421 179.9241 179.5951 -1.538 -1.0593 177.8076 -179.8524 0.3851 -0.0374 -179.7999 0.5352 -179.8105 -178.2626 1.3917 -0.0322 -179.9779 179.9537 0.008 0.0164 179.9863 -179.9497 0.0202 0.0053 -179.9615 179.951 -0.0158 0.0027 179.9694 -179.9672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:17,15,16,11,12,9,7,10,14,13,6,5,8,4,3,1,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:27O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;;s5;s3s5;s6s7;s5;s6;s6;s4s8;s4s10;s11;s12;s15s16;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.158585 0.000000 1.221245 1.219487 0.000000 4.029853 4.735259 3.731632 0.000000 3.598488 2.838338 2.535852 2.838675 0.000000 6.262970 4.361160 5.093839 6.606461 3.841699 0.000000 4.211527 2.660434 2.999614 4.304064 1.465546 2.475212 0.000000 2.295806 2.320130 1.470607 2.426682 1.412509 4.905052 2.520679 0.000000 5.303185 3.695236 4.125693 5.162427 2.473540 1.471550 1.341182 3.641917 0.000000 4.703642 4.236979 3.791078 2.425251 1.409530 4.496384 2.494486 2.410890 3.068552 0.000000 6.103504 4.030033 5.014618 7.268776 4.454301 1.404770 3.024229 5.227931 2.503763 5.405765 0.000000 7.620787 5.757095 6.442541 7.540983 4.905510 1.406337 3.654143 6.106694 2.484495 5.256426 2.429867 0.000000 2.684368 3.574208 2.471674 1.346579 2.445460 6.195000 3.807544 1.420602 4.837712 2.756772 6.619681 7.311002 0.000000 4.841877 4.978098 4.222265 1.366740 2.428813 5.867855 3.772012 2.755150 4.418313 1.396564 6.735870 6.622402 2.327514 0.000000 7.346793 5.242427 6.305785 8.660119 5.837063 2.427005 4.391030 6.607820 3.781250 6.741681 1.397411 2.799096 8.007325 8.093367 0.000000 8.643852 6.656977 7.486836 8.887493 6.185404 2.427308 4.843144 7.319174 3.767696 6.620987 2.799333 1.396162 8.584408 7.997676 2.421783 0.000000 8.526950 6.443459 7.430950 9.385965 6.579836 2.803706 5.142515 7.536145 4.275148 7.264921 2.423514 2.423464 8.892046 8.650052 1.398059 1.399450 0.000000 4.057425 2.195567 2.858463 4.876409 2.172596 2.738565 1.100998 2.819898 2.134192 3.337913 2.815149 4.005373 4.184482 4.518413 4.098088 4.985988 5.026131 0.000000 5.767987 4.448944 4.662898 5.039523 2.741381 2.175043 2.130810 3.950533 1.094920 2.917212 3.374576 2.728691 4.934490 4.166680 4.546163 4.091407 4.834076 3.115619 0.000000 5.691995 4.946622 4.693139 3.403826 2.167890 4.191488 2.709766 3.406155 2.883591 1.090072 5.298631 4.685776 3.846283 2.162758 6.541465 6.055182 6.863624 3.613970 2.575541 0.000000 5.187300 3.091636 4.166892 6.850806 4.115979 2.167855 2.800292 4.623710 2.727512 5.274134 1.091590 3.420583 6.038054 6.513250 2.160436 3.890889 3.411782 2.367330 3.681704 5.387255 0.000000 7.998262 6.295005 6.817278 7.356544 4.944866 2.167757 3.913339 6.253366 2.695981 4.998041 3.418086 1.088366 7.321554 6.303221 3.887453 2.155473 3.408245 4.474213 2.560955 4.257504 4.322802 0.000000 2.365570 3.889066 2.678366 2.096975 3.450053 7.077612 4.710715 2.195295 5.778395 3.861672 7.359548 8.260279 1.105063 3.319887 8.726001 9.494347 9.702885 4.947583 5.919353 4.950949 6.664567 8.334694 0.000000 5.898202 6.068996 5.318682 2.091447 3.437318 6.580148 4.675204 3.853261 5.159269 2.183993 7.569337 7.164604 3.298533 1.098980 8.891820 8.549170 9.326972 5.465827 4.760496 2.524552 7.446111 6.696279 4.183352 0.000000 7.524197 5.433102 6.581943 9.289598 6.496834 3.413208 5.082472 7.098118 4.657989 7.525355 2.156678 3.888652 8.515202 8.841503 1.089565 3.409769 2.160211 4.619037 5.481280 7.426080 2.483181 4.977008 9.135644 9.700759 0.000000 9.671561 7.712240 8.504293 9.665556 7.048046 3.414125 5.767829 8.247994 4.639499 7.333371 3.888390 2.156523 9.464144 8.686523 3.408298 1.089060 2.159810 5.973938 4.803380 6.652928 4.979945 2.480394 10.411413 9.137650 4.308773 0.000000 9.484360 7.382042 8.415816 10.468753 7.655861 3.892468 6.210679 8.587390 5.363898 8.346197 3.409810 3.409244 9.955299 9.733655 2.159879 2.160574 1.088762 6.032842 5.902956 7.925592 4.309889 4.305643 10.746747 10.401651 2.488821 2.487194 0.000000 1.0172165 0.2352378 0.1925550 -9.96922 -9.96870 -9.96585 -9.94302 -9.92728 -9.92486 -9.92461 -9.91388 -9.91315 -9.91246 -9.91184 -9.91112 -1.18493 -1.01347 -0.90070 -0.80678 -0.79626 -0.75942 -0.73088 -0.68965 -0.68432 -0.66065 -0.61356 -0.57565 -0.56397 -0.55263 -0.52783 -0.51511 -0.49800 -0.48683 -0.47639 -0.47096 -0.44896 -0.42615 -0.42434 -0.42049 -0.40048 -0.39457 -0.38515 -0.38334 -0.36575 -0.35047 -0.34204 -0.31362 -0.31127 -0.30481 -0.28720 -0.27534 -0.27337 -0.26751 -0.25184 -0.23845 -0.22353 -0.21713 -0.13633 -0.09446 -0.06109 -0.05498 -0.04510 -0.00627 0.06214 0.06657 0.08663 0.09092 0.10361 0.11478 0.11778 0.12756 0.13293 0.13654 0.13964 0.14459 0.15373 0.16065 0.17811 0.19105 0.20023 0.21086 0.21685 0.22019 0.22795 0.23734 0.24184 0.25426 0.25916 0.26223 0.26988 0.28268 0.29114 0.30040 0.30335 0.31307 0.32634 0.33338 0.33654 0.34151 0.34623 0.35694 0.36336 0.36750 0.37657 0.38115 0.38360 0.38942 0.39719 0.40402 0.40915 0.41384 0.42142 0.42788 0.43622 0.44449 0.45130 0.47612 0.48280 0.49293 0.49735 0.51575 0.53349 0.55328 0.55918 0.56323 0.57778 0.58597 0.59788 0.61147 0.62577 0.63029 0.63899 0.64241 0.65881 0.66677 0.67415 0.68735 0.70938 0.74923 0.75994 0.78083 0.79731 0.82338 0.84463 0.85818 0.89882 0.90566 0.93155 0.94160 0.94836 0.96856 0.97837 0.98564 1.02465 1.04099 1.05356 1.11700 1.12129 1.12734 1.16942 1.22889 1.24960 1.28919 1.30067 1.32042 1.33839 1.39921 1.45552 1.48029 1.60180 1.80436 22.25629 22.37531 22.48860 22.51096 22.54810 22.56318 22.59325 22.63775 22.64942 22.67947 22.70019 22.74242 22.78674 31.32774 31.49098 41.46799 41.58620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80830 -18.80547 -14.23418 -14.02355 -9.98284 -9.96922 -9.96870 -9.96585 -9.94302 -9.92728 -9.92486 -9.92461 -9.91388 -9.91315 -9.91246 -9.91184 -9.91112 -1.18493 -1.01347 -0.90070 -0.80678 -0.79626 -0.75942 -0.73088 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5.106410 2.757138 2.168645 2.140072 4.163119 1.099881 2.709465 3.484975 2.616136 5.111097 4.044430 4.631007 4.024464 4.852510 3.107809 0.000000 5.748172 5.102398 4.734758 3.414788 2.191050 4.097697 2.764484 3.413080 2.728037 1.093228 5.234195 4.647953 3.843661 2.153569 6.503859 6.047115 6.855100 3.818293 2.092881 0.000000 5.719469 3.652330 4.623370 7.062160 4.187917 2.192789 2.784164 4.894987 2.797502 5.292741 1.095101 3.448353 6.307688 6.594138 2.164519 3.925755 3.438095 2.128999 3.871960 5.322070 0.000000 8.223356 6.783398 7.085818 7.425612 5.028488 2.182289 4.055339 6.405145 2.681244 5.012180 3.443865 1.097332 7.432643 6.301142 3.916339 2.173735 3.437590 4.698408 2.335822 4.224086 4.358003 0.000000 2.396271 3.838440 2.615992 2.095802 3.470140 7.258959 4.738002 2.175409 5.951873 3.846478 7.623308 8.429608 1.093992 3.305802 9.006906 9.702259 9.963451 4.883206 6.148189 4.937454 6.976740 8.451666 0.000000 5.924608 6.138046 5.312374 2.094410 3.465416 6.519006 4.705857 3.841961 5.084413 2.175285 7.558733 7.109608 3.292046 1.095245 8.889164 8.514814 9.319204 5.604278 4.517644 2.486604 7.465946 6.615007 4.179903 0.000000 8.049436 5.987564 7.038053 9.500025 6.595717 3.452352 5.142428 7.374042 4.714319 7.566886 2.169841 3.914391 8.786391 8.926311 1.095384 3.440490 2.180455 4.610119 5.604626 7.391738 2.485251 5.011722 9.451802 9.714884 0.000000 9.993732 8.284922 8.861514 9.788115 7.172471 3.459044 5.940051 8.464161 4.661300 7.389578 3.926015 2.174631 9.638809 8.728473 3.442739 1.095269 2.180130 6.237624 4.695657 6.662916 5.021021 2.501031 10.599282 9.094883 4.347936 0.000000 9.928552 7.977155 8.848401 10.655654 7.788994 3.947577 6.353439 8.856819 5.414623 8.415058 3.442687 3.438353 10.200139 9.815505 2.183466 2.181527 1.095427 6.209891 5.925939 7.932566 4.338335 4.343666 11.021028 10.402698 2.512047 2.514759 0.000000 0.9779454 0.2196642 0.1814801 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= 186 186 186 186 187 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 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= 7503 NPrTT= 39168 LenC2= 6563 LenP2D= 21861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.71D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -759.890244778701 -759.953327180472 -0.063082401770 -758.540321419484 1.413005760988 -760.070868227846 -1.530546808362 -760.146554359945 -0.075686132099 -759.956116913085 0.190437446860 -760.211954105980 -0.255837192894 -760.226893310944 -0.014939204964 -760.227430269569 -0.000536958625 -760.227589870703 -0.000159601133 -760.227598719909 -0.000008849207 -760.227601600521 -0.000002880612 -760.227643185649 -0.000041585128 -760.227643150870 0.000000034779 -760.227643220589 -0.000000069719 -760.227643379468 -0.000000158879 -760.227643435270 -0.000000055802 -760.227643438154 -0.000000002884 -760.227643438229 -0.000000000075 -760.227643438229 0.000000000001 -760.227643438242 -0.000000000014 -760.227643438 21 7.575873654490e+02 -3.894357998989e+03 1.315263217179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20868013e+00 1.39711567e+00 3.12476296e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.072224983 -0.063387792 0.001982675 -0.092799966 -0.022589552 -0.026255742 0.019992203 0.064346351 0.019960434 0.011174585 0.006834538 0.002605554 -0.010801670 -0.007401466 -0.002529660 0.011996157 0.004094644 0.003172035 0.013001188 -0.008856491 -0.018802919 0.017137475 0.015031267 0.002991625 -0.019393007 0.008749299 0.008826907 0.000172629 0.007219402 0.004547428 0.003196935 -0.007764992 -0.005900039 -0.001127604 0.003571129 0.005118081 0.001247051 -0.011196844 -0.003407563 0.006058129 0.003189560 0.002493770 -0.001074929 -0.009488302 -0.005237185 -0.006848191 0.008158278 0.002735363 -0.011199335 -0.001403255 -0.001497597 -0.004055001 0.002851919 0.006113785 0.004333701 0.002626803 0.001672677 -0.001936096 0.001504308 -0.000485805 0.002331975 -0.001866563 0.000490490 0.002357903 0.004483462 0.002266113 -0.005605740 0.004761212 0.000609578 -0.001299310 -0.002014467 -0.000851958 -0.001325316 -0.003672824 -0.001304121 -0.003147781 0.003143815 0.001037216 -0.004610965 -0.000923439 -0.000351142 0.092799966 0.018329081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -760.250522447774 -760.250549939753 -0.000027491979 -760.250549947087 -0.000000007334 -760.250550057320 -0.000000110233 -760.250550084188 -0.000000026868 -760.250550094390 -0.000000010202 -760.250550096165 -0.000000001775 -760.250550096162 0.000000000003 -760.250550096193 -0.000000000031 -760.250550096 9 7.566467318181e+02 -3.849753715783e+03 1.293536164456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806732 -18.806540 -14.218365 -14.024280 -9.987758 -9.974554 -9.966992 -9.963638 -9.943609 -9.941743 -9.940474 -9.930048 -9.928455 -9.928007 -9.926377 -9.926354 -9.925852 -1.115197 -0.958821 -0.894465 -0.803861 -0.794131 -0.755624 -0.730895 -0.696016 -0.686010 -0.657007 -0.617925 -0.578847 -0.569471 -0.556414 -0.530120 -0.494245 -0.492256 -0.476786 -0.471928 -0.465467 -0.440586 -0.433889 -0.422539 -0.420122 -0.405499 -0.393180 -0.387327 -0.383296 -0.366448 -0.355266 -0.347452 -0.327022 -0.318286 -0.315565 -0.278539 -0.275217 -0.272548 -0.263637 -0.247068 -0.241895 -0.226143 -0.218854 -0.147072 -0.113900 -0.066418 -0.059213 -0.054010 -0.004815 0.048388 0.064912 0.074453 0.077772 0.091885 0.102930 0.112318 0.116684 0.123600 0.125754 0.135397 0.138419 0.144525 0.159450 0.175528 0.189652 0.198484 0.211524 0.212604 0.219366 0.225553 0.239045 0.243253 0.246583 0.255281 0.258348 0.274028 0.280041 0.286328 0.295286 0.300656 0.306825 0.310302 0.317829 0.321023 0.326764 0.331684 0.339681 0.351384 0.352558 0.365190 0.370110 0.375406 0.381524 0.385379 0.388478 0.399080 0.409909 0.413637 0.418566 0.424826 0.438830 0.456141 0.465659 0.470394 0.472552 0.478192 0.511851 0.527581 0.535228 0.546897 0.557449 0.562340 0.577455 0.588720 0.599188 0.613000 0.624745 0.633405 0.648951 0.652277 0.662945 0.683416 0.701359 0.710687 0.728116 0.754121 0.798400 0.822695 0.837533 0.863813 0.873502 0.893324 0.904454 0.924741 0.938233 0.945817 0.962342 0.973744 1.018192 1.026702 1.031926 1.105630 1.121990 1.126853 1.172453 1.190707 1.218088 1.241715 1.269640 1.293370 1.327324 1.382564 1.426529 1.457815 1.479427 1.559761 1.719151 22.242785 22.390635 22.486215 22.497363 22.534039 22.565312 22.595445 22.635509 22.656762 22.671000 22.699636 22.742885 22.767974 31.330588 31.491961 41.442983 41.534006 29.116726 29.116888 22.047121 22.046357 15.953367 15.955120 15.953723 15.955000 15.953322 15.953989 15.954631 15.953076 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13278 0.85881 0.99245 0.93499 1.02977 1.15896 1.09282 0.28595 0.33929 0.36957 1.13275 0.85884 0.98948 0.93325 0.96487 1.33025 0.99369 0.24854 0.43951 0.32541 1.15967 0.83048 0.89268 0.65898 0.94834 0.99647 0.96154 0.10447 0.17309 0.24998 1.15983 0.83026 0.89693 0.75353 1.14378 0.93208 0.82950 0.24407 -0.06198 0.26265 1.17442 0.81385 0.76215 0.42547 0.92420 0.90290 0.75284 -0.15971 -0.17689 0.17702 1.17438 0.81393 0.75770 0.41728 0.90748 0.88141 0.81109 -0.13414 -0.18240 0.07126 1.17432 0.81392 0.74708 0.57297 0.88962 0.92521 0.81372 -0.00514 0.17455 0.19924 1.17435 0.81384 0.75683 0.44026 0.94870 0.77831 0.85186 -0.12487 -0.03833 0.21215 1.17443 0.81385 0.75764 0.56488 0.92333 0.88543 0.78211 0.00943 0.16699 0.21159 1.17435 0.81398 0.75161 0.56340 0.93704 0.91198 0.77517 0.06430 0.07994 0.23000 1.17438 0.81401 0.75302 0.56868 0.93349 0.87939 0.79572 0.10514 0.14809 0.20503 1.17441 0.81402 0.75432 0.55666 0.92441 0.88365 0.79572 0.07254 0.19107 0.22593 1.17442 0.81400 0.76844 0.55232 0.94075 0.90080 0.74167 0.17640 0.15069 0.19804 1.17444 0.81410 0.76913 0.51909 0.89566 0.93127 0.74858 0.14627 0.14370 0.21100 1.17442 0.81410 0.75557 0.53262 0.91614 0.89030 0.79766 -0.01134 0.15774 0.20786 1.17441 0.81413 0.75490 0.53373 0.92615 0.88200 0.79850 0.05572 0.10071 0.19581 1.17444 0.81414 0.75846 0.53551 0.94232 0.86703 0.78469 0.14138 0.04639 0.16805 0.50893 0.20629 0.51773 0.26790 0.51450 0.25300 0.51610 0.24236 0.51575 0.25452 0.50823 0.20297 0.51499 0.23409 0.51504 0.25039 0.51541 0.25127 0.51499 0.24898 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 O N N C C C C C C C C C C C C C H H H H H H H H H H -0.195378 -0.216583 0.024293 0.009331 0.403752 0.482012 -0.305483 0.186910 -0.289681 -0.301771 -0.376941 -0.392718 -0.417518 -0.353242 -0.235063 -0.236062 -0.232402 0.284775 0.214367 0.232499 0.241540 0.229725 0.288798 0.250921 0.234563 0.233327 0.236026 0.00000 -1.91184973e+00 1.53186337e+00 4.10396445e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8594 3.8936 1.0431 6.3137 -98.4038 -99.9960 -101.1899 5.4852 -0.6455 3.3101 1.4594 -0.1328 -1.3266 5.4852 -0.6455 3.3101 -180.2667 52.4654 27.8549 -36.1712 -4.1017 2.9550 1.5438 0.6773 27.4431 -17.8951 -5839.9645 -1259.8024 -283.4261 37.0374 6.0706 264.6600 -176.9752 74.5711 -187.9608 -1241.0023 -1082.0852 -252.6856 17.2392 47.9667 40.1870 0 -760.2505501 6.868E-9 1.479E-5 1.0850287,-0.0987139,-0.9863148,4.0780798,-0.4799188,2.4609867 C01 [X(C13H10N2O2)] -1.9118497 1.5318634 0.4103964 @ 0.000000354 -0.000007626 -0.000008498 -0.000014726 -0.000024169 -0.000010374 0.000019272 -0.000002144 -0.000005175 0.000006770 -0.000038959 -0.000009078 0.000029348 -0.000019280 -0.000021744 -0.000043603 0.000004479 0.000004063 -0.000013132 -0.000010976 0.000021832 -0.000027632 0.000050597 0.000013948 0.000041876 0.000012421 0.000001741 0.000010460 0.000003778 0.000003334 0.000010894 -0.000004646 -0.000003163 0.000003897 -0.000008381 -0.000003236 0.000018479 0.000018777 0.000012789 -0.000032155 0.000010638 0.000019595 -0.000013493 0.000012096 0.000005566 0.000010023 -0.000004747 -0.000000216 0.000011537 -0.000002944 -0.000009011 -0.000017134 0.000011572 0.000000595 0.000002793 0.000004883 -0.000008794 -0.000007974 -0.000008314 0.000011686 0.000003081 0.000009660 -0.000008501 0.000001875 0.000000626 0.000000082 -0.000005366 -0.000013421 -0.000001610 0.000003684 -0.000005615 -0.000000777 0.000001226 0.000004413 -0.000005174 0.000000252 0.000002918 -0.000000898 -0.000000608 0.000004365 0.000001019 216.15129999999988 AuxInfo=1/0/N:17,15,16,11,12,9,7,10,14,13,6,5,8,4,3,1,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:27O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;;s5;s3s5;s6s7;s5;s6;s6;s4s8;s4s10;s11;s12;s15s16;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000297280 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:17,15,16,11,12,9,7,10,14,13,6,5,8,4,3,1,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:27O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;;s5;s3s5;s6s7;s5;s6;s6;s4s8;s4s10;s11;s12;s15s16;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28404.inp" -scrdir="/scratch/" chk=000297280-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297280 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000091 0.000033 0.034523 0.012016 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.895147e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1039.3203000222 190 448 190 59 59 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 0 216.15129999999988 AuxInfo=1/0/N:17,15,16,11,12,9,7,10,14,13,6,5,8,4,3,1,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:27O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;;s5;s3s5;s6s7;s5;s6;s6;s4s8;s4s10;s11;s12;s15s16;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276504 0.000000 1.292616 1.295578 0.000000 4.078093 4.791476 3.734358 0.000000 3.666997 2.960820 2.568462 2.914040 0.000000 6.594890 4.872271 5.423244 6.718946 3.895169 0.000000 4.297551 2.870190 3.079393 4.381076 1.467329 2.534767 0.000000 2.370976 2.398207 1.479953 2.446358 1.435457 5.091261 2.566451 0.000000 5.611594 4.164454 4.429625 5.268469 2.515836 1.468059 1.374269 3.821689 0.000000 4.745485 4.352033 3.806636 2.449259 1.431472 4.478619 2.532718 2.403389 3.017378 0.000000 6.555230 4.587904 5.427557 7.444509 4.530989 1.427666 3.063755 5.472722 2.548273 5.420227 0.000000 7.919114 6.284528 6.765214 7.650699 4.998001 1.426224 3.786863 6.297247 2.487213 5.278549 2.449302 0.000000 2.738636 3.594424 2.450815 1.355879 2.487624 6.355886 3.857002 1.420487 4.992579 2.752489 6.850501 7.467133 0.000000 4.873395 5.053370 4.219391 1.373908 2.471688 5.877315 3.819728 2.747026 4.412805 1.402608 6.793301 6.645454 2.317063 0.000000 7.817657 5.811734 6.736867 8.847493 5.935157 2.462373 4.468219 6.867455 3.826979 6.777748 1.407152 2.819007 8.252505 8.163609 0.000000 8.995098 7.229749 7.857978 9.025559 6.303342 2.469632 4.996749 7.544822 3.792788 6.669610 2.830747 1.409499 8.774811 8.045248 2.448284 0.000000 8.954869 7.032844 7.850106 9.562531 6.702560 2.852156 5.275327 7.794584 4.319255 7.321392 2.451797 2.444390 9.125102 8.721695 1.417586 1.414142 0.000000 3.947765 2.104470 2.728184 4.966796 2.175847 2.791983 1.091517 2.771973 2.137168 3.468383 2.771590 4.195292 4.180175 4.639810 4.139866 5.205964 5.187669 0.000000 6.175061 5.003023 5.047816 5.106411 2.757138 2.168646 2.140072 4.163119 1.099881 2.709465 3.484975 2.616135 5.111097 4.044430 4.631007 4.024464 4.852510 3.107809 0.000000 5.748172 5.102398 4.734758 3.414789 2.191050 4.097697 2.764484 3.413080 2.728037 1.093228 5.234195 4.647953 3.843661 2.153569 6.503859 6.047115 6.855100 3.818293 2.092882 0.000000 5.719469 3.652331 4.623370 7.062161 4.187917 2.192788 2.784164 4.894987 2.797502 5.292741 1.095101 3.448352 6.307688 6.594138 2.164519 3.925755 3.438095 2.128999 3.871960 5.322070 0.000000 8.223356 6.783398 7.085818 7.425612 5.028488 2.182289 4.055339 6.405144 2.681244 5.012180 3.443865 1.097332 7.432642 6.301141 3.916339 2.173735 3.437590 4.698408 2.335822 4.224086 4.358003 0.000000 2.396272 3.838439 2.615992 2.095801 3.470140 7.258959 4.738002 2.175410 5.951873 3.846478 7.623308 8.429608 1.093992 3.305802 9.006906 9.702259 9.963451 4.883207 6.148190 4.937454 6.976740 8.451666 0.000000 5.924608 6.138045 5.312374 2.094410 3.465416 6.519006 4.705856 3.841961 5.084413 2.175285 7.558732 7.109607 3.292046 1.095245 8.889164 8.514813 9.319204 5.604278 4.517644 2.486604 7.465946 6.615006 4.179902 0.000000 8.049435 5.987564 7.038053 9.500025 6.595717 3.452352 5.142429 7.374042 4.714320 7.566886 2.169841 3.914391 8.786391 8.926310 1.095385 3.440491 2.180455 4.610119 5.604626 7.391738 2.485250 5.011723 9.451802 9.714884 0.000000 9.993732 8.284922 8.861514 9.788115 7.172470 3.459044 5.940051 8.464160 4.661300 7.389579 3.926014 2.174632 9.638808 8.728472 3.442739 1.095268 2.180129 6.237623 4.695657 6.662916 5.021020 2.501032 10.599282 9.094884 4.347936 0.000000 9.928552 7.977156 8.848402 10.655654 7.788994 3.947578 6.353440 8.856819 5.414623 8.415058 3.442687 3.438353 10.200139 9.815505 2.183466 2.181527 1.095427 6.209891 5.925940 7.932566 4.338336 4.343666 11.021028 10.402698 2.512047 2.514759 0.000000 C13H10N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:17,15,16,11,12,9,7,10,14,13,6,5,8,4,3,1,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:27O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;;;s5;s3s5;s6s7;s5;s6;s6;s4s8;s4s10;s11;s12;s15s16;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9779454 0.2196642 0.1814801 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= 7503 NPrTT= 39168 LenC2= 6563 LenP2D= 21861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.71D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -759.901883789985 -759.969847296122 -0.067963506138 -758.427066929495 1.542780366628 -760.040621117270 -1.613554187775 -760.004708518203 0.035912599066 -760.151046403274 -0.146337885071 -760.213210573085 -0.062164169811 -760.248417502414 -0.035206929329 -760.250181858845 -0.001764356430 -760.250487463817 -0.000305604972 -760.250515009429 -0.000027545612 -760.250528965250 -0.000013955821 -760.250545919910 -0.000016954660 -760.250541002093 0.000004917817 -760.250546092947 -0.000005090854 -760.250546268315 -0.000000175368 -760.250546317878 -0.000000049562 -760.250546326389 -0.000000008512 -760.250546326675 -0.000000000285 -760.250546326666 0.000000000009 -760.250546326682 -0.000000000017 -760.250546327 21 7.566468127785e+02 -3.849753944943e+03 1.293536285816e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 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= 18145 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121601. 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= 18145 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= 9.20D-15 1.19D-09 XBig12= 1.73D+03 2.96D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.20D-15 1.19D-09 XBig12= 7.75D+02 6.97D+00. 81 vectors produced by pass 2 Test12= 9.20D-15 1.19D-09 XBig12= 2.41D+00 1.20D-01. 81 vectors produced by pass 3 Test12= 9.20D-15 1.19D-09 XBig12= 3.75D-03 6.04D-03. 68 vectors produced by pass 4 Test12= 9.20D-15 1.19D-09 XBig12= 7.03D-07 6.00D-05. 16 vectors produced by pass 5 Test12= 9.20D-15 1.19D-09 XBig12= 5.37D-11 5.68D-07. 3 vectors produced by pass 6 Test12= 9.20D-15 1.19D-09 XBig12= 6.64D-15 8.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 411 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.600 6.002 179.567 -2.606 -4.698 67.666 792.950 -5.266 402.339 -30.819 -15.068 120.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1349.800S 2018-04-21T15:28:11.000+02:00 -18.80673 -18.80654 -14.21836 -14.02428 -9.98776 -9.97456 -9.96699 -9.96363 -9.94360 -9.94174 -9.94047 -9.93005 -9.92846 -9.92800 -9.92637 -9.92635 -9.92585 -1.11520 -0.95882 -0.89446 -0.80386 -0.79413 -0.75562 -0.73089 -0.69601 -0.68601 -0.65701 -0.61792 -0.57885 -0.56947 -0.55641 -0.53012 -0.49425 -0.49225 -0.47679 -0.47193 -0.46547 -0.44059 -0.43389 -0.42254 -0.42012 -0.40550 -0.39318 -0.38733 -0.38329 -0.36645 -0.35526 -0.34745 -0.32702 -0.31829 -0.31556 -0.27854 -0.27522 -0.27255 -0.26364 -0.24707 -0.24190 -0.22614 -0.21886 -0.14707 -0.11390 -0.06641 -0.05921 -0.05401 -0.00481 0.04838 0.06491 0.07446 0.07777 0.09189 0.10294 0.11231 0.11669 0.12360 0.12576 0.13540 0.13842 0.14453 0.15946 0.17553 0.18965 0.19849 0.21153 0.21261 0.21937 0.22556 0.23905 0.24324 0.24660 0.25530 0.25836 0.27403 0.28006 0.28635 0.29531 0.30065 0.30684 0.31029 0.31784 0.32103 0.32677 0.33168 0.33968 0.35138 0.35256 0.36522 0.37012 0.37541 0.38153 0.38539 0.38848 0.39908 0.40993 0.41364 0.41856 0.42484 0.43885 0.45613 0.46567 0.47039 0.47256 0.47820 0.51185 0.52758 0.53523 0.54690 0.55746 0.56234 0.57745 0.58870 0.59919 0.61300 0.62473 0.63337 0.64894 0.65228 0.66294 0.68339 0.70135 0.71068 0.72810 0.75409 0.79839 0.82270 0.83754 0.86381 0.87351 0.89332 0.90445 0.92475 0.93824 0.94581 0.96235 0.97372 1.01818 1.02668 1.03193 1.10561 1.12200 1.12687 1.17245 1.19070 1.21809 1.24171 1.26963 1.29337 1.32733 1.38256 1.42653 1.45783 1.47942 1.55976 1.71917 22.24279 22.39064 22.48622 22.49737 22.53404 22.56531 22.59545 22.63551 22.65677 22.67100 22.69964 22.74288 22.76797 31.33059 31.49196 41.44298 41.53401 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 O N N C C C C C C C C C C C C C H H H H H H H H H H -0.195379 -0.216595 0.024294 0.009320 0.403695 0.482091 -0.305488 0.187083 -0.289655 -0.301811 -0.376996 -0.392724 -0.417569 -0.353230 -0.235041 -0.236093 -0.232413 0.284793 0.214342 0.232479 0.241520 0.229739 0.288798 0.250912 0.234560 0.233339 0.236029 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C C C C C C C -0.195379 -0.216595 0.024294 0.009320 0.403695 0.482091 -0.020695 0.187083 -0.075312 -0.069331 -0.135476 -0.162985 -0.128771 -0.102318 -0.000481 -0.002755 0.003617 0.00000 2.03011347e+00 -1.42682742e+00 -1.14100396e-01 3.55600082e+02 6.00231340e+00 1.79567133e+02 -2.60574839e+00 -4.69846400e+00 6.76655361e+01 -10.5319 -2.4136 -0.0007 -0.0006 -0.0004 2.2547 16.7758 41.3205 61.5626 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 15.5073 41.3167 61.5602 65.0253 98.4498 129.3034 198.9986 207.6592 225.8620 283.8777 302.1108 368.4437 376.5651 401.4829 463.9341 475.3062 534.6216 546.4545 563.1753 614.6387 638.4283 679.5161 680.5341 692.2717 747.8933 775.3721 778.4685 831.4414 841.3240 847.3765 869.4992 896.0208 931.8940 935.7631 972.5680 981.8558 987.5640 990.9773 1004.6821 1018.7497 1026.0235 1086.9074 1101.5682 1155.2210 1175.6935 1192.6242 1195.8090 1215.4898 1247.6965 1281.5726 1301.2372 1306.4291 1330.0899 1344.3560 1362.1734 1390.5024 1405.9893 1441.0201 1454.9275 1486.4687 1514.0105 1570.0036 1579.7662 1608.3420 1628.6400 3092.6387 3120.8780 3133.1946 3143.8609 3144.1654 3155.4069 3165.7319 3169.9422 3173.8036 3180.2082 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6.2830 6.3398 6.3558 6.4313 6.4472 6.5215 6.5068 6.4865 0.6062 0.6990 0.9448 0.1418 1.4224 0.2798 0.3740 1.0292 2.3766 2.9979 1.3744 1.6867 2.2909 0.0072 3.2291 2.4941 14.6582 15.4923 18.3693 0.0222 0.2419 4.5488 2.7765 53.6791 5.5902 12.7432 50.3658 20.0565 22.5445 3.9908 7.9037 2.1871 0.5738 9.3887 2.3949 0.2392 3.2023 46.3437 14.5186 18.9119 1.8598 8.9470 0.8288 21.4642 0.4871 187.2187 153.2870 2.6821 67.6253 6.2455 7.2780 11.5731 14.1761 5.2020 80.2380 4.9719 27.1448 12.1427 54.7530 8.9769 44.6951 298.3219 20.0946 23.6205 200.5010 14.0986 7.5168 1.1315 10.2653 8.1348 30.9091 2.5516 29.7704 13.7367 22.0751 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.01 -0.03 0.12 -0.01 0.02 0.08 0.00 0.00 0.07 0.01 -0.01 -0.04 0.00 0.01 -0.05 -0.01 0.01 0.02 0.00 0.01 -0.06 0.00 0.00 0.00 -0.01 0.03 0.04 0.01 0.01 -0.10 0.02 -0.04 -0.21 -0.02 0.04 0.22 0.00 -0.01 0.00 0.01 0.00 -0.09 0.02 -0.06 -0.23 -0.02 0.03 0.20 0.00 -0.02 -0.02 0.00 0.00 -0.15 -0.03 0.06 0.18 0.02 0.03 -0.15 0.03 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