Gaussian 09 GINC-KIMIK2021 CBGUSER 000070571 EM64L-G09RevD.01 9-Jun-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 244.1613999999999 0 1 AuxInfo=1/0/N:18,16,17,15,14,11,12,13,10,6,8,9,7,19,5,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:31OO1O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s1s2s9;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18111.inp" -scrdir="/scratch/" chk=000070571.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 000070571 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 4 4 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 31 19 5 5 6 7 8 20 21 9 10 11 12 13 19 14 22 16 23 17 24 15 25 15 26 27 18 28 18 29 30 1.3601 0.981 1.2335 1.2353 1.3725 1.4815 1.4128 1.5056 1.0985 1.0993 1.3949 1.3951 1.388 1.388 1.3949 1.4575 1.3949 1.0868 1.3948 1.0858 1.3949 1.0862 1.3949 1.0869 1.3947 1.0861 1.0861 1.3947 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 19 5 5 6 3 4 4 4 8 8 20 4 4 9 6 6 11 7 7 13 7 7 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 1 1 2 1 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 6 7 7 4 8 20 21 20 21 21 9 10 10 11 12 12 13 19 19 14 22 22 16 23 23 17 24 24 15 25 25 15 26 26 14 27 27 18 28 28 18 29 29 17 30 30 2 9 9 111.8562 122.9082 120.9564 116.1354 115.4497 111.8744 110.9331 110.5466 109.8889 109.1469 104.1656 120.8976 119.1054 119.997 119.4899 119.5073 121.0029 119.9945 121.3442 118.6613 120.0006 121.0054 118.987 119.4969 121.3168 119.1849 119.4935 121.2716 119.2315 120.0037 121.836 118.1551 120.0003 120.001 119.9984 120.0039 120.0228 119.9732 120.0 120.0012 119.9987 119.9995 119.9991 120.0012 120.0071 119.9958 119.997 122.3383 112.3572 125.3045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 31 31 6 7 5 5 5 7 7 7 5 5 6 6 4 4 20 20 21 21 4 4 10 10 4 4 9 9 6 6 12 12 6 6 11 11 7 7 19 19 7 7 13 13 7 7 22 22 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 28 28 12 12 29 29 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 5 5 6 6 6 6 6 6 7 7 7 7 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 19 19 19 19 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 2 9 3 3 8 20 21 8 20 21 9 10 9 10 11 12 11 12 11 12 13 19 13 19 14 22 14 22 16 23 16 23 17 24 17 24 15 25 15 25 1 2 1 2 15 26 15 26 18 28 18 28 18 29 18 29 14 27 14 27 13 27 13 27 17 30 17 30 16 30 16 30 0.0007 -179.9514 0.0541 -179.999 91.4151 -31.6828 -146.7193 -88.5342 148.3679 33.3314 90.0629 -89.9402 -89.9868 90.0102 -89.9783 89.9971 33.7092 -146.3154 147.356 -32.6687 179.9807 -0.0069 -0.0163 179.9961 -179.9693 1.0038 0.0277 -178.9992 179.9874 -0.427 0.0124 179.598 -179.9862 0.6839 -0.0112 -179.3411 -0.003 -179.1515 179.9849 0.8364 -150.0689 29.9807 29.9434 -150.0071 -0.0198 -179.854 179.0267 -0.8075 -0.0159 179.8937 -179.6104 0.2992 0.0134 -179.8648 179.3571 -0.5211 0.0109 -179.8516 179.1904 -0.6721 0.0005 179.8631 179.8347 -0.3027 0.0183 179.9435 -179.8913 0.0339 -0.0171 -179.9422 179.8611 -0.064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8677 LenP2D= 28714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.06D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00235 0.00507 0.00726 0.01284 0.01643 0.01973 0.01997 0.02119 0.02154 0.02156 0.02157 0.02158 0.02158 0.02160 0.02161 0.02171 0.02173 0.02185 0.02204 0.02211 0.02240 0.02251 0.03257 0.04039 0.05193 0.06056 0.06408 0.09754 0.13392 0.15521 0.15871 0.15991 0.15999 0.16000 0.16001 0.16010 0.16017 0.16126 0.16165 0.21965 0.22006 0.22036 0.22208 0.22560 0.23399 0.23670 0.24476 0.24758 0.25018 0.25280 0.26319 0.27206 0.31912 0.33586 0.33832 0.34021 0.35188 0.35225 0.35265 0.35268 0.35270 0.35274 0.35277 0.35306 0.35768 0.37365 0.39629 0.41178 0.42328 0.42509 0.42868 0.43136 0.44938 0.46295 0.46425 0.46524 0.46562 0.46867 0.47451 0.48617 0.50633 0.51700 0.52798 0.61504 0.87073 0.93178 RFO step: Lambda=-1.38749602D-07. 1 2 3 0.00186487 0.00000138 0.00000000 0.00000072 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.66023 1.87963 2.37298 2.42143 2.66133 2.82986 2.71226 2.87932 2.08650 2.07579 2.70777 2.67824 2.68325 2.67961 2.68875 2.81236 2.66274 2.06638 2.66911 2.07071 2.67062 2.07374 2.65886 2.06454 2.67177 2.06951 2.06844 2.67388 2.07085 2.67212 2.07088 2.07089 1.88801 2.11916 1.99207 2.15478 1.99925 1.95459 1.83419 1.87997 1.94077 1.95757 1.89108 2.15826 2.04064 2.08420 2.10350 2.10234 2.07735 2.07159 2.13750 2.07118 2.11035 2.06511 2.10751 2.10087 2.08094 2.10136 2.10550 2.08706 2.09061 2.11803 2.06155 2.10329 2.09402 2.08818 2.10085 2.08713 2.09440 2.10161 2.09878 2.09087 2.09353 2.09468 2.09338 2.09512 2.08919 2.09742 2.09657 2.10024 1.95630 2.22641 -0.01143 3.10859 0.05502 3.00503 1.61909 -0.49013 -2.50370 -1.31269 2.86128 0.84772 2.22579 -0.90172 -1.11183 2.04385 -1.42799 1.71375 0.61829 -2.52315 2.73896 -0.40247 3.10834 -0.11647 -0.04768 3.01070 -3.12882 -0.00939 0.02624 -3.13751 3.14142 -0.00465 -0.00032 3.13679 -3.14102 0.00749 0.00073 -3.13395 0.03197 -3.13649 -3.02961 0.08511 -3.10186 0.01624 -0.04346 3.07464 0.01233 3.13639 -3.10657 0.01750 -0.00064 3.13594 -3.13769 -0.00112 -0.00018 -3.13641 3.13449 -0.00174 0.00617 3.13726 -3.10791 0.02318 -0.02861 3.12353 3.13064 -0.00040 0.00119 3.13814 -3.13538 0.00157 -0.00078 -3.13773 3.13544 -0.00151 -0.00006 0.00002 0.00001 0.00021 -0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00006 -0.00006 0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00005 0.00004 0.00001 0.00005 -0.00005 0.00000 0.00000 -0.00006 0.00006 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 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 0.00006 -0.00006 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 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-0.00019 -0.00034 0.00084 0.00069 0.00130 0.00145 0.00143 0.00158 0.00135 0.00151 -0.00051 -0.00074 -0.00036 -0.00059 0.00047 0.00047 0.00034 0.00033 0.00012 0.00017 -0.00003 0.00002 -0.00014 -0.00028 0.00001 -0.00013 0.00009 -0.00011 0.00031 0.00012 0.00019 -0.00009 -0.00004 -0.00033 -0.00003 0.00002 -0.00003 0.00003 0.00005 0.00004 -0.00001 -0.00002 -0.00001 0.00005 0.00014 0.00020 0.00021 0.00019 0.00042 0.00040 -0.00024 -0.00022 -0.00029 -0.00027 -0.00005 -0.00005 -0.00003 -0.00003 0.00002 0.00002 -0.00004 -0.00004 -0.00003 -0.00001 -0.00006 0.00016 -0.00017 -0.00006 0.00000 0.00000 -0.00003 0.00000 -0.00005 -0.00003 -0.00002 -0.00005 0.00000 -0.00002 -0.00002 -0.00001 -0.00005 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 -0.00002 0.00017 -0.00010 0.00005 0.00014 -0.00011 -0.00002 -0.00002 0.00012 0.00005 -0.00016 0.00005 -0.00003 -0.00001 0.00004 0.00011 -0.00014 0.00003 -0.00001 -0.00009 0.00011 -0.00003 0.00005 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0.00012 0.00007 0.00017 0.00019 0.00029 -0.00013 -0.00023 -0.00016 -0.00026 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 -0.00003 0.00001 0.00000 2.66004 1.87969 2.37303 2.42171 2.66107 2.82964 2.71238 2.87936 2.08650 2.07579 2.70779 2.67819 2.68333 2.67960 2.68871 2.81256 2.66277 2.06638 2.66906 2.07071 2.67063 2.07375 2.65891 2.06454 2.67173 2.06951 2.06844 2.67390 2.07086 2.67209 2.07089 2.07090 1.88823 2.11915 1.99202 2.15510 1.99905 1.95480 1.83419 1.88003 1.94076 1.95719 1.89123 2.15816 2.04070 2.08425 2.10366 2.10218 2.07734 2.07159 2.13736 2.07131 2.11029 2.06508 2.10759 2.10085 2.08078 2.10155 2.10551 2.08701 2.09065 2.11800 2.06153 2.10334 2.09405 2.08813 2.10087 2.08713 2.09438 2.10163 2.09880 2.09082 2.09356 2.09468 2.09335 2.09514 2.08918 2.09743 2.09656 2.10028 1.95648 2.22619 -0.01158 3.10848 0.05444 3.00592 1.61920 -0.49011 -2.50388 -1.31414 2.85973 0.84596 2.22534 -0.90238 -1.11081 2.04465 -1.42589 1.71610 0.62052 -2.52068 2.74110 -0.40009 3.10797 -0.11697 -0.04782 3.01042 -3.12853 -0.00904 0.02632 -3.13738 -3.14149 -0.00440 -0.00029 3.13680 -3.14132 0.00710 0.00067 -3.13410 0.03204 -3.13654 -3.02941 0.08520 -3.10314 0.01501 -0.04489 3.07326 0.01238 3.13647 -3.10657 0.01753 -0.00063 3.13597 -3.13766 -0.00106 -0.00013 -3.13638 3.13463 -0.00163 0.00625 3.13744 -3.10772 0.02348 -0.02874 3.12330 3.13048 -0.00067 0.00118 3.13814 -3.13542 0.00155 -0.00080 -3.13777 3.13545 -0.00151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000024 0.006358 0.001865 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.080241e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 4 4 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 31 19 5 5 6 7 8 20 21 9 10 11 12 13 19 14 22 16 23 17 24 15 25 15 26 27 18 28 18 29 30 1.4077 0.9947 1.2557 1.2814 1.4083 1.4975 1.4353 1.5237 1.1041 1.0985 1.4329 1.4173 1.4199 1.418 1.4228 1.4882 1.4091 1.0935 1.4124 1.0958 1.4132 1.0974 1.407 1.0925 1.4138 1.0951 1.0946 1.415 1.0958 1.414 1.0959 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 19 5 5 6 3 4 4 4 8 8 20 4 4 9 6 6 11 7 7 13 7 7 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 1 1 2 1 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 6 7 7 4 8 20 21 20 21 21 9 10 10 11 12 12 13 19 19 14 22 22 16 23 23 17 24 24 15 25 25 15 26 26 14 27 27 18 28 28 18 29 29 17 30 30 2 9 9 108.1749 121.4188 114.137 123.46 114.5484 111.9897 105.0911 107.7143 111.1978 112.1607 108.3511 123.6591 116.9199 119.4161 120.5217 120.4551 119.0233 118.6933 122.4695 118.6699 120.914 118.3223 120.7514 120.3712 119.2289 120.3993 120.6365 119.5795 119.7829 121.354 118.1184 120.5095 119.9786 119.6442 120.3696 119.5837 120.0002 120.4134 120.2511 119.798 119.9503 120.0162 119.9416 120.0415 119.7017 120.1734 120.1243 120.3351 112.0877 127.5638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 31 31 6 7 5 5 5 7 7 7 5 5 6 6 4 4 20 20 21 21 4 4 10 10 4 4 9 9 6 6 12 12 6 6 11 11 7 7 19 19 7 7 13 13 7 7 22 22 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 28 28 12 12 29 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 19 19 5 5 6 6 6 6 6 6 7 7 7 7 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 19 19 19 19 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 2 9 3 3 8 20 21 8 20 21 9 10 9 10 11 12 11 12 11 12 13 19 13 19 14 22 14 22 16 23 16 23 17 24 17 24 15 25 15 25 1 2 1 2 15 26 15 26 18 28 18 28 18 29 18 29 14 27 14 27 13 27 13 27 17 30 17 30 16 30 16 -0.6551 178.1089 3.1524 172.1756 92.7668 -28.0822 -143.4512 -75.2115 163.9395 48.5705 127.5281 -51.6645 -63.7034 117.104 -81.818 98.1909 35.4253 -144.5658 156.931 -23.0601 178.0945 -6.6731 -2.7319 172.5005 -179.2681 -0.5378 1.5033 -179.7663 -180.0096 -0.2666 -0.0184 179.7246 -179.967 0.4291 0.0418 -179.5621 1.832 -179.7077 -173.5841 4.8762 -177.7235 0.9307 -2.49 176.1642 0.7062 179.702 -177.9933 1.0025 -0.0365 179.6761 -179.7765 -0.0639 -0.0103 -179.7028 179.5929 -0.0997 0.3538 179.752 -178.07 1.3283 -1.6391 178.9652 179.3725 -0.0232 0.0683 179.8021 -179.644 0.0899 -0.0449 -179.7789 179.6474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:18,16,17,15,14,11,12,13,10,6,8,9,7,19,5,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:31OO1O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s1s2s9;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272946 0.000000 5.385131 3.873459 0.000000 4.127697 2.779340 2.206045 0.000000 4.530174 3.359806 1.235275 1.372466 0.000000 4.872164 3.005483 2.711215 1.481493 2.507558 0.000000 3.590366 2.956584 3.511702 1.412847 2.423773 2.456619 0.000000 6.236736 4.490217 3.397668 2.474618 3.336588 1.505602 3.251374 0.000000 2.341370 2.392436 4.367751 2.442501 3.295268 3.307384 1.394880 4.373393 0.000000 4.713763 4.329497 4.338200 2.420710 3.270093 3.284041 1.395070 3.494051 2.416131 0.000000 7.279506 5.442686 3.328290 3.295574 3.674453 2.500177 4.318283 1.388008 5.521548 4.501901 0.000000 6.668969 5.168780 4.661150 3.295935 4.367030 2.500359 3.538842 1.387962 4.594473 3.369140 2.416116 0.000000 2.720682 3.564835 5.684163 3.714596 4.545485 4.537679 2.415978 5.414447 1.394928 2.789701 6.629062 5.340404 0.000000 4.913151 5.072249 5.661516 3.700318 4.527330 4.520624 2.416152 4.732619 2.789886 1.394853 5.807231 4.331451 2.415940 0.000000 4.090326 4.765454 6.228718 4.202508 5.047783 5.033717 2.789777 5.563344 2.416102 2.415861 6.749928 5.229251 1.394894 1.394739 0.000000 8.543220 6.773871 4.573071 4.522387 4.892922 3.781933 5.366723 2.403873 6.635104 5.247582 1.394822 2.789806 7.614463 6.441478 7.530788 0.000000 8.029423 6.555869 5.617934 4.522663 5.432288 3.782069 4.762148 2.403838 5.886184 4.315282 2.789738 1.394876 6.523554 5.150836 6.204644 2.415954 0.000000 8.872716 7.249998 5.581491 5.024687 5.651804 4.281224 5.551177 2.775621 6.789922 5.168462 2.415840 2.415971 7.568669 6.155876 7.292417 1.394749 1.394854 0.000000 1.360083 1.233529 4.332817 2.878703 3.496349 3.517608 2.486941 4.885914 1.457453 3.760619 5.945094 5.361903 2.453613 4.247076 3.738557 7.207543 6.734640 7.546714 0.000000 5.149116 3.029996 2.438724 2.136465 2.689004 1.098523 3.333054 2.144510 4.011995 4.297676 2.649008 3.342368 5.333059 5.551078 5.983283 4.013965 4.501779 4.768185 3.852718 0.000000 4.524979 2.677663 3.683642 2.132206 3.346297 1.099251 2.585539 2.135619 3.061354 3.463654 3.339236 2.631901 4.167525 4.471260 4.762090 4.495445 3.998238 4.756713 3.188255 1.733823 0.000000 5.680777 5.045632 4.230899 2.659493 3.331871 3.366776 2.165460 3.148188 3.407590 1.086759 3.927782 3.001753 3.876252 2.143798 3.393719 4.478749 3.693577 4.377824 4.648806 4.358518 3.780056 0.000000 7.278067 5.366489 2.719029 3.383065 3.404263 2.720624 4.629214 2.161512 5.767167 5.024837 1.085777 3.405455 6.993419 6.395039 7.261190 2.145097 3.875421 3.394202 5.987499 2.476976 3.683667 4.520193 0.000000 6.146044 4.858430 5.138600 3.384773 4.641201 2.720343 3.242224 2.161360 4.065917 3.058911 3.405555 1.086207 4.625318 3.770712 4.498444 3.875904 2.146000 3.395045 4.907343 3.679748 2.454241 3.000484 4.311916 0.000000 2.454417 3.847312 6.487575 4.612005 5.385011 5.365923 3.412964 6.349083 2.174111 3.876155 7.586322 6.279849 1.086921 3.388084 2.134934 8.612473 7.487354 8.568974 2.690935 6.065183 4.879420 4.962558 7.911275 5.501679 0.000000 5.967298 6.142291 6.427181 4.572771 5.334095 5.324499 3.400416 5.281181 3.875994 2.154126 6.261164 4.698002 3.400174 1.086110 2.153996 6.687886 5.253364 6.238927 5.333155 6.384448 5.324223 2.464636 6.934302 4.188387 4.279892 0.000000 4.737178 5.688271 7.301647 5.288548 6.109620 6.087361 3.875830 6.563818 3.400437 3.399883 7.761393 6.108209 2.154350 2.153682 1.086055 8.472028 6.989124 8.128843 4.606686 7.043797 5.753540 4.287562 8.313329 5.311863 2.451263 2.480361 0.000000 9.396928 7.586766 4.981114 5.329150 5.482125 4.652705 6.273419 3.389434 7.560573 6.169075 2.154114 3.875931 8.582980 7.386680 8.506851 1.086126 3.400189 2.154022 8.074299 4.716326 5.439513 5.346014 2.467379 4.962016 9.587324 7.600718 9.455947 0.000000 8.553231 7.238062 6.614453 5.329613 6.321393 4.652816 5.335288 3.389296 6.362729 4.711935 3.875763 2.154058 6.799780 5.287238 6.322276 3.400096 1.086026 2.154060 7.312139 5.443419 4.698473 4.143583 4.961435 2.468339 7.726572 5.225572 6.974155 4.297022 0.000000 9.925039 8.332731 6.559171 6.076774 6.654613 5.367278 6.552473 3.861676 7.801045 6.048811 3.400013 3.400148 8.510431 6.939706 8.128815 2.153932 2.154039 1.086055 8.607732 5.833090 5.821325 5.194841 4.288856 4.289811 9.517567 6.887927 8.903763 2.480750 2.480866 0.000000 0.980997 2.388757 5.668548 4.685210 4.979512 5.294660 4.371801 6.738227 3.208923 5.583745 7.717293 7.275398 3.680646 5.867467 5.060848 9.033319 8.658909 9.450353 1.950793 5.384416 4.933866 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3.232125 7.021210 5.693527 9.682057 7.865527 9.700528 0.000000 0.5399745 0.2608030 0.2446642 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= 209 209 209 210 210 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8673 LenP2D= 28610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.19D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -874.316614245146 -874.092961557542 0.223652687604 -874.466782303239 -0.373820745697 -874.167745120665 0.299037182574 -874.649445066276 -0.481699945611 -874.663364896254 -0.013919829978 -874.676185063951 -0.012820167697 -874.677934150376 -0.001749086426 -874.678046673394 -0.000112523018 -874.678056055576 -0.000009382182 -874.678103804773 -0.000047749197 -874.678103187052 0.000000617721 -874.678104035892 -0.000000848840 -874.678104298406 -0.000000262514 -874.678104435799 -0.000000137394 -874.678104440067 -0.000000004267 -874.678104440892 -0.000000000826 -874.678104441018 -0.000000000126 -874.678104440983 0.000000000035 -874.678104441 19 8.718039178351e+02 -4.796146879811e+03 1.672614455611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.96679464e-01 -1.82453119e+00 -7.68942264e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.027837675 -0.009004747 0.006212612 0.017191403 0.026236245 -0.015591149 0.036672696 0.044445850 -0.003665782 0.011778708 0.003161103 -0.022913570 -0.040520819 -0.034640780 0.019961250 0.006305075 0.006173088 -0.014595844 0.006849504 -0.000492698 0.011429033 -0.021315454 0.012804703 -0.002593990 -0.012825516 -0.001701074 -0.002518923 0.008221520 -0.005707599 0.007632930 0.012718687 0.010414748 0.007728263 0.001400292 -0.014864006 -0.005742582 -0.010154206 -0.013435924 -0.001142482 0.003038474 -0.009219392 0.003885104 -0.006457136 -0.008859937 -0.001731583 0.009058242 0.005739453 0.005211269 0.001204046 -0.012282629 -0.003657930 0.011760852 -0.006777719 0.002083079 0.005080785 -0.002033180 0.002495519 -0.003516630 0.005836114 0.008140109 -0.008344885 -0.002913593 0.002927998 0.004771147 0.003838161 0.001249298 -0.004141422 0.005467440 0.001315633 -0.006263094 -0.001391133 -0.003121471 -0.003743800 0.005681580 -0.001361781 0.002463419 -0.004972342 0.002775452 -0.003817134 -0.004852406 -0.000342400 0.005154164 0.003174349 0.002682979 0.001090186 -0.006365608 -0.002356391 0.005987332 -0.003243286 0.000743549 -0.001808762 0.009785220 -0.005138199 0.044445850 0.011894569 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -874.697788983347 -874.697825759988 -0.000036776641 -874.697824646775 0.000001113212 -874.697825984980 -0.000001338204 -874.697826015055 -0.000000030075 -874.697826088857 -0.000000073802 -874.697826092659 -0.000000003803 -874.697826092838 -0.000000000179 -874.697826092875 -0.000000000037 -874.697826092925 -0.000000000050 -874.697826093 10 8.705541486694e+02 -4.752404140614e+03 1.651489838842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822533 -18.783242 -18.780035 -14.112924 -14.074446 -10.054752 -9.981053 -9.954706 -9.940747 -9.937198 -9.935388 -9.932792 -9.932681 -9.921367 -9.911630 -9.911297 -9.911004 -9.909884 -9.906732 -1.044205 -1.030096 -0.948535 -0.891135 -0.804199 -0.781643 -0.725703 -0.716854 -0.701109 -0.678160 -0.653109 -0.629342 -0.596225 -0.568947 -0.550706 -0.545362 -0.520237 -0.494405 -0.474026 -0.462201 -0.450735 -0.443105 -0.434720 -0.428043 -0.417023 -0.411626 -0.408580 -0.405230 -0.392863 -0.376954 -0.366702 -0.363257 -0.352875 -0.349082 -0.345416 -0.335443 -0.330163 -0.321526 -0.312393 -0.301590 -0.289321 -0.269558 -0.257587 -0.247573 -0.233745 -0.230586 -0.222193 -0.190345 -0.113995 -0.093600 -0.064780 -0.044438 -0.040827 -0.016332 0.028382 0.070105 0.076846 0.087851 0.095058 0.098751 0.115206 0.116926 0.120072 0.127703 0.133425 0.135885 0.137868 0.146949 0.156420 0.163184 0.167788 0.178553 0.188174 0.191328 0.202922 0.206778 0.217411 0.221042 0.240674 0.248819 0.252165 0.256071 0.266610 0.268195 0.279373 0.281707 0.292762 0.302636 0.313976 0.322800 0.326318 0.331113 0.336032 0.342008 0.346237 0.351205 0.358493 0.364165 0.367897 0.378334 0.381716 0.385075 0.391725 0.396489 0.396658 0.401014 0.412214 0.417410 0.428426 0.435772 0.444172 0.446656 0.461995 0.468070 0.486113 0.491935 0.495547 0.505080 0.512056 0.537829 0.564939 0.570858 0.579962 0.589046 0.599472 0.610228 0.616845 0.618096 0.629624 0.646649 0.659858 0.668376 0.671640 0.681469 0.686783 0.693048 0.717243 0.749268 0.761278 0.776969 0.790753 0.808803 0.830972 0.848444 0.870124 0.894419 0.905295 0.920728 0.924719 0.938625 0.959004 0.971389 0.981939 1.005407 1.020806 1.032762 1.041333 1.047056 1.099079 1.108528 1.127338 1.163452 1.182811 1.209370 1.234418 1.241433 1.272408 1.322455 1.332421 1.346224 1.438424 1.471933 1.506290 1.617599 1.657831 1.733206 22.239169 22.317687 22.471755 22.533447 22.546660 22.556250 22.559531 22.618847 22.647016 22.652983 22.667754 22.685765 22.750867 22.772625 31.339435 31.504979 41.451794 41.484046 41.541705 29.116114 29.116977 29.116644 22.048858 22.044243 15.956646 15.955451 15.953690 15.956187 15.955589 15.954185 15.954027 15.955537 15.955422 15.955646 15.955022 15.956355 15.955914 15.954747 2.466184 2.500022 2.843744 2.117902 1.583979 1.507818 1.657215 1.571180 1.839800 1.607032 1.812153 1.780446 1.694344 1.689608 1.444994 1.597268 1.601140 1.428377 1.355444 1.570028 1.793457 1.491710 1.393289 1.903498 1.512844 1.432777 1.547969 1.497268 1.576856 1.206799 1.503178 1.715627 1.618381 1.299887 1.591109 1.499861 1.487375 1.493510 1.494095 1.415423 2.278626 1.559902 1.286559 2.369388 1.394369 1.149161 1.813322 2.464907 1.997136 2.297340 1.514049 1.448452 1.452437 1.941010 1.617111 1.901685 2.149009 1.602370 1.250124 1.501632 1.487785 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13236 0.85938 0.95206 0.89452 1.12827 1.18472 1.13290 0.36913 0.41535 0.37496 1.13253 0.85914 0.97464 0.86739 1.16583 1.05197 1.15726 0.39252 0.22872 0.41081 1.13271 0.85893 0.98793 0.93003 1.00316 0.97672 1.32268 0.29758 0.28514 0.46284 1.15942 0.83067 0.84155 0.76601 1.04433 1.01822 0.94056 0.29161 0.20715 0.09148 1.16055 0.82949 0.96584 0.85603 0.89929 0.83271 0.93837 0.15798 0.10428 0.19852 1.17426 0.81409 0.72790 0.75006 0.86001 0.95266 0.84400 0.11223 0.20124 0.18839 1.17437 0.81392 0.76247 0.36553 0.84332 0.83011 0.89598 -0.01853 -0.04417 -0.00460 1.17440 0.81399 0.75570 0.38402 0.87660 0.85830 0.84623 -0.12154 -0.07805 -0.01608 1.17431 0.81390 0.75055 0.46600 0.86806 0.89195 0.85866 0.01814 -0.04468 0.09016 1.17440 0.81401 0.75881 0.54393 0.87803 0.87547 0.85856 0.18166 0.07992 0.15722 1.17440 0.81404 0.75328 0.56881 0.88755 0.88041 0.84138 0.04517 0.21552 0.21481 1.17440 0.81404 0.75275 0.55666 0.90730 0.85893 0.84296 0.16552 0.11570 0.20583 1.17441 0.81399 0.75672 0.57538 0.86650 0.87416 0.86341 0.19733 0.03885 0.14252 1.17444 0.81411 0.76032 0.53511 0.83992 0.89641 0.86033 0.07531 0.10549 0.15512 1.17440 0.81414 0.75544 0.53651 0.85434 0.90796 0.84730 0.12187 0.14787 0.07074 1.17442 0.81414 0.75599 0.52228 0.90835 0.85676 0.83781 0.13153 0.06047 0.16243 1.17442 0.81415 0.75574 0.52141 0.88905 0.87274 0.84205 0.00352 0.17949 0.17542 1.17443 0.81417 0.75598 0.53410 0.90616 0.86511 0.82900 0.12425 0.12316 0.11113 1.17463 0.81383 0.80384 0.24587 0.76877 0.87440 0.79891 0.11898 0.12825 0.15416 0.50371 0.23155 0.50899 0.22353 0.51041 0.22897 0.51258 0.21633 0.51595 0.25545 0.51058 0.20371 0.51404 0.24539 0.51439 0.24495 0.51569 0.25595 0.51602 0.25784 0.51577 0.25459 0.47089 0.13944 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.443644 -0.240809 -0.257726 -0.191014 0.056942 -0.624843 0.381615 0.506432 0.112949 -0.322009 -0.395365 -0.394094 -0.303276 -0.216556 -0.230588 -0.224175 -0.227993 -0.237499 0.118375 0.264747 0.267482 0.260621 0.271090 0.228595 0.285705 0.240571 0.240666 0.228359 0.226136 0.229638 0.389667 0.00000 -4.53766525e-01 -1.84459590e+00 -8.71761849e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1534 -4.6885 -2.2158 5.3124 -95.8448 -110.9009 -108.5662 0.1453 5.8292 -8.7881 9.2592 -5.7969 -3.4623 0.1453 5.8292 -8.7881 -13.0078 -34.1337 -22.4060 -19.2322 -9.4076 -14.1629 -25.3903 -18.7642 -6.6240 20.4305 -3689.4863 -1445.1475 -1090.2595 -197.9209 203.5668 -27.8830 -66.4035 88.6227 -75.7362 -823.8341 -804.9897 -429.0339 -14.5400 -42.4525 -81.3945 0 -874.6978261 5.318E-9 4.024E-5 6.8839772,-4.3098527,-2.5741245,0.1079949,4.3338872,-6.5337155 C01 [X(C14H12N2O3)] 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-0.000004228 0.000006181 -0.000004170 -0.000019315 -0.000004982 0.000002283 0.000013327 0.000005025 0.000005529 0.000005069 -0.000000273 0.000004257 0.000008926 -0.000013015 0.000008474 -0.000027552 244.1613999999999 AuxInfo=1/0/N:18,16,17,15,14,11,12,13,10,6,8,9,7,19,5,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:31OO1O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s1s2s9;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000070571 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:18,16,17,15,14,11,12,13,10,6,8,9,7,19,5,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:31OO1O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s1s2s9;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12369.inp" -scrdir="/scratch/" chk=000070571-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 000070571 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000045 0.082415 0.031054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.808707e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1355.6622996363 214 504 214 67 67 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:18,16,17,15,14,11,12,13,10,6,8,9,7,19,5,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:31OO1O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s1s2s9;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311747 0.000000 6.366218 4.440536 0.000000 4.419124 2.885941 2.263779 0.000000 5.454638 3.834309 1.281365 1.408314 0.000000 4.746353 2.952121 2.724446 1.497494 2.534675 0.000000 3.752425 3.030619 3.533764 1.435269 2.386724 2.583128 0.000000 5.798592 4.320434 3.458835 2.504549 3.384740 1.523669 3.277523 0.000000 2.402528 2.463808 4.684228 2.528420 3.579314 3.316124 1.432892 4.158866 0.000000 4.853895 4.435261 4.044511 2.431162 2.875993 3.608497 1.417267 3.848656 2.461029 0.000000 7.120690 5.504312 3.360867 3.288113 3.651472 2.556409 4.219924 1.419914 5.330595 4.493973 0.000000 5.766762 4.760448 4.810392 3.429767 4.533623 2.553911 3.707458 1.417989 4.284270 4.164602 2.445512 0.000000 2.701348 3.694780 5.922723 3.800305 4.731302 4.629123 2.456685 5.238257 1.422823 2.812764 6.385574 5.099993 0.000000 4.998480 5.208791 5.428529 3.739335 4.223373 4.846830 2.458869 5.010487 2.845389 1.409062 5.722116 5.021633 2.437788 0.000000 4.103531 4.913249 6.239550 4.276716 4.998542 5.263118 2.843697 5.602672 2.467266 2.444441 6.559136 5.428731 1.407009 1.413839 0.000000 8.193782 6.759107 4.658053 4.552327 4.917625 3.855172 5.267656 2.457463 6.357179 5.293887 1.412435 2.822080 7.245595 6.356087 7.252250 0.000000 7.050272 6.170125 5.793517 4.657703 5.605750 3.855989 4.868473 2.459736 5.510827 5.018737 2.827166 1.413233 6.143787 5.734615 6.249409 2.446278 0.000000 8.167496 7.045274 5.733502 5.119341 5.768122 4.366854 5.544226 2.843186 6.437566 5.527735 2.451683 2.448676 7.143863 6.364410 7.117153 1.414954 1.414024 0.000000 1.407732 1.255729 4.975335 3.031321 4.092436 3.411075 2.560798 4.558800 1.488239 3.840199 5.821252 4.748398 2.504211 4.327913 3.807589 6.965904 6.099351 7.088222 0.000000 5.376722 3.276427 2.278692 2.079074 2.581852 1.104130 3.414809 2.181121 4.160177 4.427089 2.737636 3.403317 5.538491 5.740494 6.206455 4.117771 4.589720 4.876949 4.036088 0.000000 3.958837 2.249544 3.656088 2.109531 3.338185 1.098461 2.784067 2.188798 3.012401 4.015057 3.448445 2.701673 4.314652 5.067006 5.186964 4.624131 4.099821 4.887431 2.747972 1.785895 0.000000 5.838640 5.116365 3.643807 2.605255 2.648798 3.724417 2.162139 3.740399 3.443248 1.093481 4.034476 4.247166 3.906038 2.181010 3.440488 4.750141 4.933571 5.159818 4.715945 4.404465 4.387767 0.000000 7.437623 5.614157 2.635854 3.296792 3.256505 2.751962 4.449777 2.176319 5.649703 4.749478 1.095771 3.436317 6.798164 6.081718 6.988877 2.182209 3.922919 3.446552 6.069800 2.549236 3.773693 4.178567 0.000000 4.941136 4.246325 5.295002 3.551717 4.846582 2.755488 3.556376 2.179716 3.758110 4.189560 3.440514 1.097375 4.479735 4.866940 4.985132 3.919436 2.177640 3.441547 4.096266 3.715024 2.475819 4.543316 4.342749 0.000000 2.272988 3.930620 6.816888 4.684368 5.658230 5.375015 3.438716 6.049922 2.164070 3.905071 7.281837 5.804562 1.092506 3.432885 2.175782 8.143552 6.855501 7.959969 2.675410 6.255271 4.876817 4.998331 7.721024 5.036239 0.000000 6.059450 6.287412 6.048320 4.601355 4.899804 5.707702 3.446047 5.691994 3.940476 2.170543 6.218829 5.672701 3.433518 1.095135 2.182629 6.683624 6.179547 6.667455 5.422285 6.574936 6.029825 2.509925 6.570982 5.630935 4.344335 0.000000 4.709761 5.846951 7.311039 5.371034 6.062264 6.330415 3.938216 6.602896 3.455348 3.438660 7.549679 6.305358 2.172058 2.182628 1.094569 8.149309 7.012861 7.908509 4.673763 7.290200 6.208225 4.350226 8.019654 5.811603 2.509047 2.521622 0.000000 9.196987 7.674621 5.041660 5.338057 5.466670 4.730805 6.123009 3.448214 7.299547 6.041052 2.175823 3.917915 8.191646 7.115562 8.118415 1.095848 3.439831 2.179730 7.930868 4.828211 5.579178 5.351954 2.511502 5.015262 9.127056 7.339557 9.005910 0.000000 7.320250 6.734039 6.818593 5.496023 6.537442 4.730830 5.503427 3.450331 5.951296 5.607248 3.923017 2.178101 6.393086 6.104749 6.467961 3.440612 1.095863 2.179886 6.539128 5.531900 4.794430 5.638371 5.018759 2.505282 6.996703 6.506786 7.104461 4.347105 0.000000 9.153598 8.117378 6.727126 6.182040 6.782932 5.462720 6.540649 3.939052 7.421825 6.400518 3.444719 3.442350 8.029447 7.126883 7.901244 2.182145 2.180781 1.095871 8.119393 5.952326 5.963382 5.986264 4.352759 4.347019 8.832775 7.311555 8.614183 2.512862 2.512637 0.000000 0.994657 2.356317 6.713104 4.938857 5.932504 5.095164 4.500586 6.243106 3.253804 5.703080 7.563794 6.266445 3.692146 5.950551 5.093981 8.684705 7.582876 8.697360 1.960755 5.576424 4.217457 6.637369 7.830234 5.434623 3.232125 7.021211 5.693526 9.682057 7.865528 9.700528 0.000000 C14H12N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:18,16,17,15,14,11,12,13,10,6,8,9,7,19,5,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:31OO1O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s1s2s9;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5399744 0.2608030 0.2446642 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= 9591 NPrTT= 49890 LenC2= 8673 LenP2D= 28610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.19D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 210 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -874.333433017878 -873.972401421009 0.361031596869 -874.425108107843 -0.452706686834 -874.586499413788 -0.161391305945 -874.648854888082 -0.062355474294 -874.690738772861 -0.041883884779 -874.696963507962 -0.006224735102 -874.697660028565 -0.000696520603 -874.697765138926 -0.000105110361 -874.697775332356 -0.000010193430 -874.697773088733 0.000002243623 -874.697766049397 0.000007039336 -874.697774138297 -0.000008088900 -874.697774200149 -0.000000061852 -874.697774418123 -0.000000217974 -874.697774441814 -0.000000023691 -874.697774442839 -0.000000001025 -874.697774442952 -0.000000000114 -874.697774443027 -0.000000000075 -874.697774443035 -0.000000000008 -874.697774443 20 8.705543780970e+02 -4.752404327284e+03 1.651489875108e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604878. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 4.53D+02 8.89D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 1.72D+02 2.24D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 8.31D-01 8.87D-02. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 5.11D-04 2.03D-03. 78 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 1.38D-07 2.75D-05. 16 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 1.28D-11 3.95D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 2.28D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 469 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.836 16.024 178.340 -28.814 -1.521 144.891 361.088 70.296 407.969 -102.205 -28.286 303.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2251.800S Fri Jun 9 03:58:17 2017 -18.82253 -18.78324 -18.78004 -14.11292 -14.07446 -10.05476 -9.98105 -9.95471 -9.94075 -9.93720 -9.93539 -9.93279 -9.93268 -9.92136 -9.91162 -9.91129 -9.91099 -9.90987 -9.90672 -1.04421 -1.03010 -0.94854 -0.89114 -0.80420 -0.78163 -0.72570 -0.71685 -0.70111 -0.67816 -0.65311 -0.62934 -0.59623 -0.56895 -0.55070 -0.54536 -0.52024 -0.49440 -0.47402 -0.46220 -0.45074 -0.44311 -0.43472 -0.42804 -0.41702 -0.41163 -0.40858 -0.40523 -0.39286 -0.37695 -0.36670 -0.36326 -0.35288 -0.34908 -0.34542 -0.33544 -0.33016 -0.32152 -0.31239 -0.30159 -0.28932 -0.26956 -0.25759 -0.24757 -0.23374 -0.23058 -0.22219 -0.19035 -0.11400 -0.09360 -0.06478 -0.04443 -0.04082 -0.01633 0.02838 0.07010 0.07685 0.08785 0.09507 0.09875 0.11521 0.11693 0.12007 0.12771 0.13342 0.13588 0.13787 0.14695 0.15642 0.16319 0.16778 0.17856 0.18818 0.19133 0.20292 0.20678 0.21741 0.22104 0.24066 0.24882 0.25217 0.25607 0.26662 0.26818 0.27939 0.28172 0.29275 0.30267 0.31397 0.32281 0.32633 0.33111 0.33603 0.34201 0.34624 0.35120 0.35849 0.36416 0.36790 0.37835 0.38173 0.38510 0.39174 0.39648 0.39667 0.40102 0.41221 0.41745 0.42844 0.43578 0.44420 0.44666 0.46199 0.46807 0.48610 0.49192 0.49553 0.50510 0.51205 0.53786 0.56493 0.57087 0.57995 0.58905 0.59949 0.61023 0.61684 0.61809 0.62966 0.64664 0.65984 0.66838 0.67163 0.68145 0.68678 0.69305 0.71721 0.74927 0.76128 0.77695 0.79073 0.80880 0.83096 0.84845 0.87015 0.89442 0.90529 0.92072 0.92472 0.93861 0.95900 0.97139 0.98191 1.00538 1.02080 1.03276 1.04133 1.04707 1.09908 1.10852 1.12735 1.16340 1.18280 1.20937 1.23442 1.24143 1.27242 1.32244 1.33241 1.34623 1.43844 1.47194 1.50629 1.61760 1.65785 1.73320 22.23917 22.31770 22.47175 22.53345 22.54667 22.55625 22.55953 22.61885 22.64702 22.65298 22.66776 22.68577 22.75087 22.77263 31.33943 31.50497 41.45179 41.48405 41.54170 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.443653 -0.240808 -0.257740 -0.191004 0.056965 -0.624890 0.381525 0.506526 0.112940 -0.321968 -0.395259 -0.394138 -0.303230 -0.216602 -0.230576 -0.224181 -0.228007 -0.237487 0.118371 0.264758 0.267519 0.260613 0.271027 0.228587 0.285681 0.240585 0.240655 0.228363 0.226130 0.229628 0.389668 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C C C C C C C C C -0.053985 -0.240808 -0.257740 -0.191004 0.056965 -0.092613 0.381525 0.506526 0.112940 -0.061354 -0.124232 -0.165550 -0.017549 0.023983 0.010079 0.004181 -0.001877 -0.007859 0.118371 0.00000 5.79616915e-01 1.84596677e+00 -7.90109742e-01 1.97836195e+02 1.60240735e+01 1.78340154e+02 -2.88140262e+01 -1.52077692e+00 1.44891091e+02 -10.0092 -8.3184 -4.1826 -0.0003 0.0006 0.0008 11.7416 22.2290 29.9172 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0790 21.9451 29.5914 55.1201 75.5923 102.5103 135.6978 155.6971 202.6475 220.1944 235.5678 309.1446 329.3104 348.8439 386.2589 402.3071 412.8468 424.3335 458.4839 496.2044 525.2220 540.5596 588.3801 602.7143 612.7876 616.6462 649.5461 682.5809 706.0148 730.7642 750.4028 760.7260 783.1825 801.6744 818.2002 852.8242 859.7542 888.5433 933.9207 971.1607 983.1557 984.4972 989.8797 995.1838 1001.3769 1003.1427 1014.9103 1026.1636 1054.3093 1088.2335 1115.2798 1160.8695 1172.8850 1180.1571 1188.6880 1209.5951 1219.3412 1277.6237 1298.9783 1312.6858 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0.3429 0.8097 0.6164 0.8800 0.6752 0.2616 0.9628 1.0129 1.3959 1.4532 1.0047 0.5628 0.8966 1.0093 0.9461 0.6750 1.4183 1.2935 1.1911 0.5734 0.7150 0.7644 0.7888 0.8793 1.1798 3.4932 3.2317 0.7851 0.8027 3.5351 1.3883 1.5165 1.1124 1.2666 1.3706 0.8543 0.8847 0.9345 2.5162 1.3565 1.4748 1.8600 2.4591 1.4315 5.6388 1.8106 10.4008 7.3908 2.6788 2.5811 1.4344 3.4110 2.8734 10.1885 9.0603 9.5043 9.2784 13.3145 5.7935 6.2215 6.3070 6.2664 6.3397 6.3254 6.4104 6.4297 6.4997 6.5214 6.5711 7.8210 0.2363 0.3451 0.6468 1.0292 1.5376 0.1727 2.2902 2.2405 2.7363 1.3786 0.6415 7.2854 1.5328 3.4670 3.8832 0.0504 0.4119 10.9233 4.4332 8.4095 12.9068 27.9191 93.7659 58.1012 2.2783 0.2214 5.4472 68.4832 43.7735 59.0630 17.8661 33.7453 20.5423 2.2693 12.2573 150.3223 9.4076 10.9828 3.5156 2.6288 8.8489 6.8780 1.6446 328.3281 1.0926 0.5294 83.1112 5.2820 8.9168 0.8301 64.6986 92.1484 0.0420 0.1124 1.3371 6.0062 9.3674 2.2967 3.3585 83.8642 18.2353 149.1090 15.4233 7.8467 10.1980 10.1717 13.1131 19.9158 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