Gaussian 09 GINC-KIMIK2019 CBGUSER 000182702 EM64L-G09RevD.01 16-Oct-2017 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 250.14279999999985 0 1 AuxInfo=1/0/N:19,18,15,16,13,14,12,17,8,10,7,9,11,6,5,3,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:30OO1O1O1O1NCC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;s7;s1s2s7;s3s6;s1s4s6;s10;s8;s8;s13;s14;s5s12;s15s16;s17;s7;s12;s12;s13;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19515.inp" -scrdir="/scratch/" chk=000182702.chk nprocshared=4 mem=7GB #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 000182702 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 10 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 9 11 9 10 11 17 7 10 11 8 9 20 13 14 12 17 21 22 15 23 16 24 18 25 18 26 19 27 28 29 30 1.4367 1.3982 1.1852 1.209 1.195 1.2051 1.4992 1.4418 1.4285 1.5112 1.5333 1.1272 1.4028 1.4022 1.4916 1.5316 1.1223 1.1185 1.3971 1.0933 1.3975 1.0901 1.3986 1.0899 1.3988 1.09 1.4913 1.0898 1.1067 1.1013 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 7 7 10 6 6 6 8 8 9 7 7 13 1 1 2 3 3 6 1 1 4 10 10 10 17 17 21 8 8 15 8 8 16 13 13 18 14 14 18 5 5 12 15 15 16 17 17 17 28 28 29 1 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 10 11 11 8 9 20 9 20 20 13 14 14 2 7 7 6 12 12 4 6 6 17 21 22 21 22 22 15 23 23 16 24 24 18 25 25 18 26 26 12 19 19 16 27 27 28 29 30 29 30 30 111.7 121.2778 110.945 127.7464 111.8462 102.0741 109.4853 112.2823 110.7598 110.0698 118.5004 121.4312 120.0651 118.2057 107.0884 134.7058 117.6178 127.3541 115.0117 123.0045 107.4494 129.5395 114.5542 110.3094 112.0235 108.5852 108.5836 102.0013 119.8505 120.0758 120.0594 119.7552 120.9307 119.3141 120.1345 119.7923 120.0732 120.2207 119.7559 120.0234 119.3513 124.2105 116.4146 119.9634 120.0379 119.9986 110.8933 111.3716 112.9421 106.8769 106.7979 107.651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 10 10 10 11 11 11 7 7 11 11 7 7 10 10 6 6 9 9 20 20 6 6 8 8 20 20 7 7 14 14 7 7 13 13 3 3 3 6 6 6 10 10 21 21 22 22 8 8 23 23 8 8 24 24 13 13 25 25 14 14 26 26 5 5 5 12 12 12 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 9 9 11 11 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 2 7 4 6 8 9 20 8 9 20 3 12 3 12 1 4 1 4 13 14 13 14 13 14 1 2 1 2 1 2 15 23 15 23 16 24 16 24 17 21 22 17 21 22 5 19 5 19 5 19 18 25 18 25 18 26 18 26 16 27 16 27 15 27 15 27 28 29 30 28 29 30 175.5116 -4.3997 179.736 -1.1146 -70.2867 169.4811 52.8698 111.5819 -8.6503 -125.2616 -5.0076 176.3591 172.7852 -5.8481 6.4395 -174.4855 -171.5407 7.5342 93.9384 -85.3968 -151.9932 28.6715 -28.4932 152.1715 7.6541 -172.2359 -112.2729 67.8371 123.842 -56.048 179.5564 -1.818 -1.0989 177.5267 -179.531 0.3525 1.1439 -178.9725 8.6461 -114.2226 132.8928 -172.8773 64.2539 -48.6306 -133.611 48.0823 -9.8165 171.8767 100.3345 -77.9722 0.3179 -179.7625 -178.3079 1.6117 -0.4098 179.5406 179.7047 -0.3448 0.4154 -179.7024 -179.504 0.3782 -0.3693 179.7484 179.6804 -0.2019 114.1266 -4.7599 -126.0396 -67.6581 173.4554 52.1757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8378 LenP2D= 27654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.38D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00113 0.00120 0.00355 0.00546 0.00908 0.01182 0.01319 0.01521 0.02055 0.02082 0.02097 0.02105 0.02112 0.02113 0.02117 0.02121 0.02875 0.02942 0.03493 0.04642 0.04842 0.05666 0.06127 0.06308 0.06980 0.07149 0.07416 0.09984 0.13487 0.13969 0.15482 0.15809 0.15929 0.15987 0.16000 0.16001 0.16026 0.16294 0.19698 0.20974 0.21979 0.22040 0.22233 0.23580 0.24017 0.24656 0.25073 0.25149 0.25367 0.26180 0.27009 0.28392 0.29952 0.30981 0.31098 0.31470 0.31658 0.32268 0.32754 0.32943 0.33648 0.33879 0.34153 0.34482 0.34804 0.34818 0.34828 0.34996 0.35860 0.37689 0.39960 0.41666 0.41725 0.41766 0.44070 0.45469 0.45954 0.46028 0.48920 0.84625 1.00754 1.04742 1.09752 RFO step: Lambda=-3.21968865D-09. 1 2 0.00035879 0.00000008 0.00000005 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 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.73564 2.72379 2.31777 2.37577 2.33201 2.37450 2.82074 2.69982 2.66547 2.89110 2.90488 2.08643 2.67062 2.67853 2.87722 2.91494 2.08894 2.09319 2.66852 2.07030 2.66582 2.07435 2.67103 2.06930 2.67355 2.06963 2.86670 2.06992 2.08974 2.07954 2.09034 1.91736 2.08704 1.96394 2.23002 1.98940 1.77649 1.91203 1.95545 1.90931 1.91722 2.08898 2.10241 2.09177 2.13284 1.88159 2.26848 2.05727 2.18148 2.04412 2.14008 1.87165 2.27138 1.98094 1.91351 1.90822 1.89381 1.91867 1.84362 2.09549 2.09096 2.09660 2.09480 2.10397 2.08438 2.09610 2.09120 2.09587 2.09570 2.09234 2.09512 2.08600 2.14215 2.05457 2.09250 2.09584 2.09485 1.90226 1.92074 1.93938 1.91164 1.87111 1.91788 3.05510 -0.10974 -3.11142 0.01794 -1.24421 2.93024 0.90143 1.96297 -0.14577 -2.17458 -0.04704 3.12011 3.01790 -0.09815 0.08645 -3.06863 -2.98297 0.14514 2.06832 -1.08084 -2.20922 0.92481 -0.07881 3.05522 0.14949 -3.01778 -1.98278 1.13314 2.17452 -0.99275 3.13122 -0.02784 -0.00285 3.12127 -3.13504 -0.00318 -0.00102 3.13084 0.05086 -2.06988 2.19983 -3.11830 1.04414 -0.96934 -2.09980 1.07396 0.03192 -3.07751 2.04018 -1.06926 0.00402 3.13959 -3.12005 0.01552 0.00373 3.13736 -3.12824 0.00539 -0.00131 -3.14139 -3.13686 0.00625 -0.00257 3.13751 -3.13618 0.00390 1.97643 -0.12021 -2.24859 -1.19843 2.98811 0.85973 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 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0.00048 0.00042 0.00048 0.00042 0.00047 0.00041 0.00006 0.00007 0.00005 0.00006 0.00005 0.00006 -0.00004 -0.00006 0.00003 0.00001 0.00005 0.00006 -0.00001 0.00000 0.00010 0.00003 0.00010 0.00007 -0.00001 0.00006 -0.00052 -0.00040 -0.00043 -0.00030 -0.00056 -0.00044 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00043 0.00037 0.00042 0.00029 0.00024 0.00029 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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0.00000 0.00003 0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00004 0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00003 0.00012 0.00000 0.00001 -0.00002 -0.00008 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00009 -0.00008 0.00003 0.00004 0.00002 0.00004 0.00005 -0.00008 -0.00006 -0.00005 -0.00002 0.00002 0.00010 0.00013 0.00002 0.00003 -0.00009 -0.00008 0.00051 0.00043 0.00051 0.00043 0.00049 0.00041 0.00009 0.00010 0.00007 0.00008 0.00008 0.00009 -0.00008 -0.00006 0.00000 0.00002 0.00006 0.00008 -0.00002 0.00000 0.00012 0.00006 0.00012 0.00008 0.00002 0.00008 -0.00052 -0.00037 -0.00044 -0.00030 -0.00056 -0.00041 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00048 0.00042 0.00047 0.00033 0.00027 0.00032 2.73575 2.72376 2.31775 2.37580 2.33199 2.37453 2.82072 2.69978 2.66553 2.89110 2.90488 2.08642 2.67061 2.67855 2.87722 2.91493 2.08894 2.09319 2.66853 2.07031 2.66582 2.07435 2.67103 2.06931 2.67356 2.06963 2.86668 2.06993 2.08974 2.07955 2.09035 1.91735 2.08701 1.96394 2.23005 1.98942 1.77650 1.91203 1.95543 1.90932 1.91721 2.08900 2.10238 2.09178 2.13281 1.88158 2.26851 2.05729 2.18146 2.04412 2.14011 1.87165 2.27134 1.98106 1.91352 1.90823 1.89379 1.91860 1.84357 2.09549 2.09097 2.09659 2.09480 2.10397 2.08438 2.09610 2.09120 2.09587 2.09569 2.09235 2.09512 2.08596 2.14214 2.05460 2.09250 2.09584 2.09485 1.90230 1.92074 1.93936 1.91167 1.87110 1.91786 3.05501 -0.10983 -3.11139 0.01798 -1.24418 2.93027 0.90148 1.96289 -0.14584 -2.17463 -0.04706 3.12012 3.01799 -0.09801 0.08647 -3.06859 -2.98307 0.14506 2.06883 -1.08041 -2.20871 0.92524 -0.07832 3.05563 0.14958 -3.01768 -1.98271 1.13322 2.17460 -0.99266 3.13114 -0.02790 -0.00285 3.12129 -3.13497 -0.00309 -0.00104 3.13084 0.05098 -2.06982 2.19994 -3.11822 1.04416 -0.96926 -2.10031 1.07359 0.03148 -3.07781 2.03962 -1.06967 0.00404 3.13957 -3.12004 0.01549 0.00374 3.13737 -3.12825 0.00538 -0.00134 -3.14140 -3.13686 0.00628 -0.00255 3.13750 -3.13617 0.00389 1.97691 -0.11979 -2.24812 -1.19810 2.98838 0.86005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001631 0.000359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.556668e-09 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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 10 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 9 11 9 10 11 17 7 10 11 8 9 20 13 14 12 17 21 22 15 23 16 24 18 25 18 26 19 27 28 29 30 1.4476 1.4414 1.2265 1.2572 1.234 1.2565 1.4927 1.4287 1.4105 1.5299 1.5372 1.1041 1.4132 1.4174 1.5226 1.5425 1.1054 1.1077 1.4121 1.0956 1.4107 1.0977 1.4134 1.095 1.4148 1.0952 1.517 1.0954 1.1058 1.1004 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 7 7 10 6 6 6 8 8 9 7 7 13 1 1 2 3 3 6 1 1 4 10 10 10 17 17 21 8 8 15 8 8 16 13 13 18 14 14 18 5 5 12 15 15 16 17 17 17 28 28 29 1 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 10 11 11 8 9 20 9 20 20 13 14 14 2 7 7 6 12 12 4 6 6 17 21 22 21 22 22 15 23 23 16 24 24 18 25 25 18 26 26 12 19 19 16 27 27 28 29 30 29 30 30 109.8568 119.5784 112.5254 127.7709 113.9841 101.7853 109.5515 112.0393 109.3953 109.8485 119.6895 120.4593 119.8498 122.2025 107.8072 129.9741 117.8731 124.9896 117.1193 122.6176 107.2375 130.1404 113.4995 109.6362 109.3328 108.5072 109.932 105.6317 120.0625 119.8033 120.1266 120.0232 120.5485 119.4259 120.0978 119.8169 120.0844 120.0746 119.8822 120.0416 119.5188 122.7362 117.7179 119.8915 120.0826 120.0259 108.9915 110.0504 111.1182 109.5289 107.2069 109.8865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 11 11 9 9 10 10 10 11 11 11 7 7 11 11 7 7 10 10 6 6 9 9 20 20 6 6 8 8 20 20 7 7 14 14 7 7 13 13 3 3 3 6 6 6 10 10 21 21 22 22 8 8 23 23 8 8 24 24 13 13 25 25 14 14 26 26 5 5 5 12 12 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 9 9 11 11 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 2 7 4 6 8 9 20 8 9 20 3 12 3 12 1 4 1 4 13 14 13 14 13 14 1 2 1 2 1 2 15 23 15 23 16 24 16 24 17 21 22 17 21 22 5 19 5 19 5 19 18 25 18 25 18 26 18 26 16 27 16 27 15 27 15 27 28 29 30 28 29 175.0445 -6.2878 -178.271 1.0277 -71.2879 167.8902 51.6481 112.4698 -8.3521 -124.5942 -2.6949 178.7689 172.9128 -5.6234 4.9534 -175.8193 -170.9117 8.3156 118.5059 -61.9275 -126.579 52.9876 -4.5152 175.0514 8.5652 -172.9059 -113.6049 64.9239 124.5906 -56.8806 179.4058 -1.5949 -0.1635 178.8358 -179.6245 -0.182 -0.0585 179.3839 2.914 -118.5955 126.0407 -178.6656 59.825 -55.5388 -120.3094 61.5332 1.829 -176.3284 116.8935 -61.2639 0.2303 179.885 -178.7658 0.889 0.2139 179.7573 -179.2348 0.3086 -0.0748 -179.9883 -179.7286 0.358 -0.1474 179.7661 -179.6901 0.2234 113.241 -6.8876 -128.8348 -68.6652 171.2061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.14279999999985 AuxInfo=1/0/N:19,18,15,16,13,14,12,17,8,10,7,9,11,6,5,3,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:30OO1O1O1O1NCC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;s7;s1s2s7;s3s6;s1s4s6;s10;s8;s8;s13;s14;s5s12;s15s16;s17;s7;s12;s12;s13;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.253502 0.000000 4.515857 5.263990 0.000000 2.281029 4.496634 4.263015 0.000000 6.604370 8.238217 3.876136 4.919189 0.000000 2.278853 3.534350 2.270815 2.375302 4.762000 0.000000 2.389512 2.512436 2.790414 3.578392 6.070139 1.499196 0.000000 3.419066 3.227985 3.162733 4.489839 6.630106 2.493458 1.511175 0.000000 1.436702 1.185163 4.220030 3.481344 7.078327 2.358026 1.533304 2.528203 0.000000 3.679913 4.890022 1.209014 3.082555 3.525544 1.441787 2.563358 3.196310 3.741227 0.000000 1.398152 3.435543 3.619371 1.195015 5.245535 1.428477 2.412309 3.426353 2.346142 2.576992 0.000000 4.315597 5.974150 2.423816 2.851625 2.368046 2.474290 3.879797 4.504369 4.795786 1.491590 2.957955 0.000000 4.722169 4.398366 2.989843 5.555241 6.681263 3.345250 2.504900 1.402792 3.774854 3.512360 4.547333 4.877865 0.000000 3.579265 3.394502 4.355415 4.731019 7.457017 3.307852 2.541574 1.402156 2.905043 4.169862 3.793888 5.247219 2.429952 0.000000 5.829187 5.406703 4.111289 6.621079 7.561868 4.572253 3.794553 2.422950 4.905880 4.657992 5.681799 5.887952 1.397099 2.800736 0.000000 4.951814 4.629058 5.186640 5.949017 8.253664 4.545023 3.818334 2.421609 4.274555 5.170418 5.100889 6.196798 2.798626 1.397536 2.422154 0.000000 5.828806 7.369335 2.899288 4.326539 1.205148 3.841197 5.099684 5.515443 6.197376 2.543480 4.483385 1.531593 5.552292 6.315725 6.394352 7.065794 0.000000 5.925586 5.502257 5.089674 6.793090 8.305346 5.065858 4.308320 2.797489 5.107678 5.378099 5.914761 6.481834 2.422798 2.424356 1.398614 1.398765 7.105237 0.000000 6.493265 7.787882 2.951783 5.263150 2.386868 4.354642 5.358914 5.376921 6.642537 3.021040 5.234211 2.569394 5.115319 6.130377 5.682674 6.608817 1.491263 6.410269 0.000000 3.180012 2.901360 2.686197 4.323814 6.180647 2.155335 1.127176 2.182130 2.192655 2.819716 3.199676 4.230659 2.646410 3.428155 4.021589 4.571937 5.295745 4.809036 5.564671 0.000000 4.249223 6.037992 3.114136 2.609143 2.486617 2.797107 4.232886 5.147446 4.904911 2.155534 2.927237 1.122259 5.651744 5.908536 6.776234 6.991556 2.168153 7.377849 3.499193 4.493019 0.000000 4.181045 6.041232 3.216949 2.431813 2.961606 2.710142 4.143823 4.609077 4.867488 2.174158 2.805377 1.118461 5.158943 5.059720 6.040238 5.956415 2.165312 6.400394 2.971096 4.746382 1.741385 0.000000 5.065857 4.785191 2.461568 5.760524 6.275563 3.414837 2.699166 2.168014 4.120065 3.289927 4.769384 4.702412 1.093291 3.420660 2.162719 3.891594 5.227731 3.413591 4.825331 2.421056 5.417827 5.210618 0.000000 2.981953 2.995220 4.908621 4.281577 7.701070 3.373036 2.773256 2.173873 2.585756 4.474652 3.426448 5.390479 3.423750 1.090121 3.890755 2.152500 6.617614 3.406888 6.625810 3.792821 5.912385 5.063025 4.329260 0.000000 6.815529 6.354595 4.507315 7.509952 7.872400 5.385749 4.661140 3.410203 5.864687 5.252357 6.592865 6.453182 2.157058 3.890628 1.089901 3.410481 6.742769 2.161418 5.867131 4.704901 7.375587 6.701906 2.486394 4.980632 0.000000 5.442936 5.146518 6.174918 6.433268 9.027160 5.345980 4.696218 3.408979 4.907298 6.047468 5.686328 6.950976 3.888650 2.157164 3.410244 1.090025 7.847680 2.161125 7.397148 5.527923 7.727028 6.569367 4.981578 2.472253 4.311267 0.000000 6.962386 6.497365 6.030601 7.780832 9.113043 6.123311 5.398053 3.887264 6.163203 6.362743 6.949606 7.400687 3.410076 3.411080 2.160954 2.160670 7.912711 1.089794 7.081581 5.874640 8.343109 7.276333 4.312965 4.303503 2.490299 2.489039 0.000000 6.403918 7.405256 2.309213 5.538695 3.078356 4.154265 4.904042 4.844637 6.315868 2.807303 5.270800 2.909173 4.362599 5.753613 4.938741 6.198471 2.150759 5.841144 1.106690 4.955200 3.847709 3.508967 3.933701 6.385313 5.019816 7.085005 6.524305 0.000000 7.576360 8.877588 3.914503 6.248678 2.571705 5.440734 6.433863 6.418110 7.735200 4.078885 6.295771 3.514790 6.044159 7.164945 6.500889 7.551518 2.152608 7.249626 1.101305 6.578689 4.314432 3.893100 5.694876 7.689174 6.550557 8.320184 7.830108 1.773503 0.000000 6.347658 7.674448 3.327227 5.131272 3.152768 4.349575 5.320807 5.122859 6.538351 3.233245 5.125789 2.821989 4.945253 5.649503 5.342936 5.999104 2.168532 5.861684 1.096968 5.722178 3.869396 2.825530 4.888699 6.120105 5.605704 6.685983 6.467879 1.769121 1.774500 0.000000 0.5058288 0.2951417 0.2115387 -14.09181 -10.09591 -10.07975 -10.05965 -10.01014 -10.00700 -9.94780 -9.93619 -9.93213 -9.92758 -9.92719 -9.92684 -9.92572 -9.90064 -1.09787 -1.05233 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103.1260 -116.1003 79.7399 -990.9160 -709.7602 -462.2231 69.3799 -10.7135 12.8628 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 0 250.14279999999985 AuxInfo=1/0/N:19,18,15,16,13,14,12,17,8,10,7,9,11,6,5,3,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:30OO1O1O1O1NCC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;s7;s1s2s7;s3s6;s1s4s6;s10;s8;s8;s13;s14;s5s12;s15s16;s17;s7;s12;s12;s13;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343592 0.000000 4.555620 5.229936 0.000000 2.349037 4.635285 4.321597 0.000000 6.666374 8.203133 3.791552 5.044469 0.000000 2.296085 3.558290 2.302420 2.399299 4.763909 0.000000 2.412406 2.507951 2.760154 3.619700 5.993938 1.492670 0.000000 3.463943 3.189087 3.150692 4.587586 6.663746 2.534798 1.529905 0.000000 1.447640 1.226513 4.204440 3.537585 7.035924 2.351241 1.537198 2.543334 0.000000 3.687760 4.875703 1.257201 3.090359 3.514550 1.428683 2.524780 3.214718 3.711308 0.000000 1.441370 3.525750 3.637875 1.234045 5.298202 1.410508 2.414692 3.477366 2.364469 2.549367 0.000000 4.397767 6.050251 2.468607 2.901907 2.422437 2.518430 3.900799 4.587931 4.837059 1.522561 2.998749 0.000000 4.771460 4.087491 3.357002 5.857310 7.102235 3.607183 2.545510 1.413232 3.674238 3.901037 4.749978 5.345522 0.000000 3.626293 3.656765 4.115107 4.624625 7.246127 3.152221 2.558953 1.417419 3.067424 3.917193 3.693499 5.018416 2.449558 0.000000 5.886110 5.137685 4.426817 6.919814 8.034710 4.804344 3.846256 2.447598 4.840427 5.008922 5.878045 6.341771 1.412121 2.826126 0.000000 5.003055 4.803797 5.022660 5.911336 8.158064 4.470856 3.854281 2.449503 4.398167 5.018351 5.061424 6.065099 2.826667 1.410691 2.447977 0.000000 5.907353 7.400320 2.884954 4.406336 1.256532 3.872026 5.087257 5.588074 6.211693 2.563301 4.530444 1.542520 6.055135 6.083907 6.919457 6.940536 0.000000 5.983808 5.441022 5.156165 6.944795 8.522249 5.156488 4.358746 2.828888 5.135650 5.485220 6.008714 6.658930 2.448218 2.447851 1.413446 1.414782 7.324307 0.000000 6.674358 7.962337 3.113970 5.375977 2.437563 4.512856 5.512459 5.605721 6.804856 3.180838 5.362219 2.618659 5.851120 5.987353 6.440500 6.560041 1.516991 6.773865 0.000000 3.185646 2.861026 2.627847 4.334799 5.985756 2.133103 1.104090 2.163678 2.175893 2.759251 3.176696 4.208413 2.604725 3.457078 4.014084 4.611871 5.208924 4.834425 5.674532 0.000000 4.285437 6.085154 3.163737 2.600183 2.513149 2.801526 4.220553 5.190606 4.904049 2.161323 2.920022 1.105418 6.032337 5.675527 7.146572 6.844904 2.164213 7.505232 3.530810 4.453877 0.000000 4.341004 6.192726 3.198917 2.586844 3.123728 2.767588 4.183636 4.686168 4.968074 2.159110 2.924812 1.107666 5.597627 4.794369 6.459727 5.774228 2.184315 6.538373 2.904733 4.736615 1.763159 0.000000 5.117192 4.314331 3.169907 6.186083 6.946364 3.813249 2.741930 2.176357 3.944687 3.942159 5.061385 5.433756 1.095558 3.441640 2.178831 3.922094 6.023993 3.441435 5.907238 2.336743 6.039007 5.889305 0.000000 3.025197 3.552757 4.508983 3.937097 7.235926 3.037156 2.776125 2.189896 2.880968 3.998452 3.147514 4.879034 3.448064 1.097699 3.923744 2.171763 6.106496 3.438616 6.176143 3.835586 5.418397 4.488807 4.353721 0.000000 6.874788 5.978409 4.989380 7.900813 8.571201 5.696536 4.719390 3.438399 5.757916 5.755979 6.850598 7.092304 2.175067 3.921150 1.095029 3.441192 7.505781 2.179135 6.921778 4.691148 7.914389 7.297293 2.506519 5.018773 0.000000 5.494398 5.459967 5.911750 6.284015 8.782609 5.195262 4.731880 3.441467 5.087815 5.775494 5.576355 6.654838 3.921859 2.174624 3.440849 1.095199 7.547344 2.180021 7.126261 5.583106 7.431236 6.200044 5.017292 2.495650 4.347006 0.000000 7.022888 6.435725 6.111057 7.941170 9.374362 6.220985 5.454091 3.924243 6.194887 6.484203 7.050189 7.594351 3.440817 3.439925 2.179387 2.179982 8.163665 1.095357 7.470338 5.908144 8.486469 7.423954 4.346607 4.341055 2.511408 2.511181 0.000000 6.529433 7.512531 2.472096 5.609685 3.101248 4.268852 5.009274 4.964291 6.424936 2.941695 5.347125 2.941012 4.997726 5.490755 5.551583 5.994828 2.148487 6.025252 1.105845 5.062689 3.912468 3.374051 4.982943 5.861247 5.944229 6.672383 6.718368 0.000000 7.737183 9.022763 4.036232 6.347585 2.576938 5.573042 6.560970 6.646603 7.871236 4.206165 6.404823 3.541810 6.785463 7.046226 7.307003 7.545153 2.157989 7.670676 1.100446 6.645907 4.312179 3.846139 6.771522 7.260003 7.686606 8.093050 8.297099 1.802073 0.000000 6.583225 7.973160 3.581588 5.218744 3.206855 4.572106 5.596919 5.521759 6.806777 3.437606 5.281773 2.832459 5.891207 5.637674 6.343409 6.104261 2.175780 6.443765 1.106160 5.957868 3.825219 2.682926 6.147060 5.741228 6.911424 6.526304 7.079225 1.780507 1.806294 0.000000 0.4979172 0.2797314 0.2070813 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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8324 LenP2D= 27386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.73D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -931.204563508397 -930.679020594586 0.525542913811 -931.372865648835 -0.693845054249 -931.689315755864 -0.316450107028 -931.692931978367 -0.003616222503 -931.703270364125 -0.010338385758 -931.703941934472 -0.000671570348 -931.703994547614 -0.000052613142 -931.704014072449 -0.000019524835 -931.704027114260 -0.000013041811 -931.704023378136 0.000003736124 -931.704028190573 -0.000004812437 -931.704028151997 0.000000038577 -931.704028239956 -0.000000087960 -931.704028248452 -0.000000008496 -931.704028248864 -0.000000000412 -931.704028248923 -0.000000000059 -931.704028248950 -0.000000000027 -931.704028249 18 9.285537537204e+02 -4.997564696622e+03 1.727146682207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10756816e+00 -1.60770703e+00 -1.36999274e-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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.004603726 0.010788725 -0.007050953 -0.065963538 0.024726616 0.019778653 -0.013884656 -0.047282148 0.050692711 0.053723675 0.017029296 -0.037141577 0.076912448 0.014522727 0.018932413 -0.001733601 0.009241498 -0.003694648 0.007003095 0.001892810 0.013943446 0.000662130 0.001902097 0.006915189 0.055796132 -0.022333605 -0.009989920 -0.004142190 0.053138784 -0.045086825 -0.032918187 -0.029172071 0.035770301 0.015472015 0.013657418 -0.012063700 0.002093379 -0.002378098 0.009694719 0.000046913 0.005259552 -0.004391033 0.000424826 -0.008933109 0.005627932 -0.004299744 0.001187243 -0.010216578 -0.064684772 -0.006304264 -0.014530895 -0.005619318 -0.008561131 -0.004015389 -0.000646866 -0.024415396 0.004386351 -0.000608781 0.000245795 -0.013276259 -0.003936921 -0.008404604 0.000291366 -0.002961347 -0.002774578 0.006512047 -0.000717089 0.001083417 0.000636019 -0.000624333 0.004326152 -0.002038936 -0.000090599 -0.003052815 0.001882806 -0.001813839 0.000209018 -0.003027438 -0.002127663 -0.002933087 -0.001383614 -0.000161294 0.003178456 -0.001361757 0.003298967 0.001936466 -0.000419721 -0.003895117 0.002218835 -0.005374715 0.076912448 0.021180153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -931.724372960960 -931.724381311298 -0.000008350338 -931.724381308796 0.000000002502 -931.724381331003 -0.000000022207 -931.724381343747 -0.000000012743 -931.724381344643 -0.000000000897 -931.724381344620 0.000000000024 -931.724381344666 -0.000000000046 -931.724381345 8 9.275047304206e+02 -4.956899193983e+03 1.707446213826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13252 0.85907 0.96602 0.90193 1.02503 1.19454 1.16722 0.20989 0.38539 0.37108 1.13258 0.85904 0.98906 0.83974 1.05700 1.21643 1.09052 0.22361 0.35760 0.34844 1.13253 0.85913 0.97604 0.87124 1.28550 1.07160 1.01573 0.41585 0.29605 0.28977 1.13256 0.85909 0.98317 0.85022 1.10605 1.21672 1.05100 0.27968 0.37951 0.31182 1.13257 0.85912 0.98129 0.86358 1.06551 1.33766 0.95533 0.24773 0.42792 0.32001 1.15925 0.83093 0.82534 0.72987 0.97590 1.01849 1.08379 0.14545 0.21036 0.29756 1.17431 0.81395 0.73243 0.68459 0.76724 0.89661 0.95549 0.02415 0.06329 0.26725 1.17437 0.81399 0.75467 0.36879 0.82375 0.85382 0.91514 0.09415 -0.07127 -0.29737 1.17464 0.81386 0.80202 0.29605 0.82859 0.85596 0.74782 0.07307 0.13817 0.12141 1.17461 0.81407 0.79860 0.25925 0.87808 0.78826 0.78993 0.03672 0.07278 0.10163 1.17451 0.81429 0.80204 0.12715 0.82749 0.82191 0.82191 0.05266 0.15373 0.11863 1.17420 0.81410 0.72594 0.69838 0.85808 0.92972 0.92697 0.09469 0.17423 0.19220 1.17440 0.81403 0.75571 0.56019 0.80546 0.87107 0.93397 0.17701 0.09940 0.20208 1.17437 0.81403 0.75091 0.56762 0.81068 0.89425 0.91289 0.19696 0.16101 0.08039 1.17441 0.81414 0.75639 0.53037 0.80067 0.88654 0.91834 0.17615 0.14515 0.02171 1.17441 0.81413 0.75644 0.53020 0.80004 0.86821 0.93685 0.16737 0.03449 0.14504 1.17471 0.81389 0.79656 0.35391 0.82040 0.91786 0.68357 0.05234 0.04870 0.11997 1.17443 0.81415 0.75767 0.54002 0.80378 0.88564 0.90835 0.20890 0.13845 0.00160 1.17419 0.81430 0.72734 0.70809 0.95206 0.86857 0.92281 0.23847 0.14611 0.20791 0.50376 0.18501 0.49814 0.20118 0.49844 0.22909 0.51425 0.24501 0.51488 0.24895 0.51484 0.24885 0.51478 0.25015 0.51478 0.24726 0.49810 0.22035 0.50551 0.23834 0.50460 0.26613 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 O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.212691 -0.114033 -0.213452 -0.169819 -0.190720 -0.276936 -0.379326 0.569963 0.148399 0.286059 0.285687 -0.588509 -0.393319 -0.363104 -0.223880 -0.227181 0.218088 -0.232993 -0.759841 0.311229 0.300686 0.272470 0.240734 0.236177 0.236314 0.235067 0.237959 0.281557 0.256146 0.229268 0.00000 -1.04686947e+00 -1.69167785e+00 -4.68096289e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6609 -4.2998 -1.1898 5.1946 -131.0386 -116.5103 -105.0835 9.5850 -3.0649 7.4723 -13.4945 1.0339 12.4606 9.5850 -3.0649 7.4723 -134.9695 -74.5577 20.2511 -5.7733 -50.2729 -39.4593 -31.8166 -10.8653 23.2045 18.3478 -4990.7334 -2227.0546 -562.6960 150.8678 -198.5625 85.1355 70.0831 -62.3480 52.4080 -979.7506 -776.3106 -464.1402 50.1714 8.0649 19.2254 0 -931.7243813 8.24E-9 8.295E-6 -10.0328123,0.7686441,9.2641683,7.1261793,-2.2786483,5.5554433 C01 [X(C13H11N1O5)] -1.0468695 -1.6916778 -0.4680963 @ 0.000011787 0.000011329 -0.000011543 0.000011745 -0.000003805 -0.000000545 -0.000001812 -0.000018181 0.000014492 -0.000013218 -0.000006327 0.000013766 0.000013572 0.000004197 0.000002560 0.000009216 -0.000014604 0.000013851 0.000001286 -0.000004606 -0.000002870 0.000002161 -0.000005348 0.000014002 -0.000025070 -0.000010048 0.000022886 -0.000011828 0.000022660 -0.000016485 0.000010638 0.000023574 -0.000014307 0.000001872 -0.000002187 0.000004199 0.000002152 0.000004409 -0.000004177 -0.000003189 0.000000655 -0.000005613 -0.000003070 -0.000002078 -0.000002513 0.000002323 0.000007229 -0.000003987 -0.000014636 -0.000007799 -0.000003573 0.000000440 -0.000004031 -0.000000352 0.000001605 0.000006774 -0.000003155 0.000000978 -0.000001076 -0.000001077 -0.000000479 0.000000061 0.000001013 0.000001940 0.000001772 0.000000608 -0.000000122 -0.000003797 0.000000101 0.000000711 0.000002611 0.000000482 0.000000737 -0.000002493 -0.000002547 -0.000000491 0.000002314 -0.000001872 -0.000000774 0.000000387 -0.000004024 -0.000000977 -0.000000329 -0.000002758 0.000002578 -0.000001908 -0.000002624 -0.000000075 0.000000648 -0.000003939 250.14279999999985 AuxInfo=1/0/N:19,18,15,16,13,14,12,17,8,10,7,9,11,6,5,3,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:30OO1O1O1O1NCC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;s7;s1s2s7;s3s6;s1s4s6;s10;s8;s8;s13;s14;s5s12;s15s16;s17;s7;s12;s12;s13;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000182702 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H11NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14279999999985 0 1 AuxInfo=1/0/N:19,18,15,16,13,14,12,17,8,10,7,9,11,6,5,3,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:30OO1O1O1O1NCC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;s7;s1s2s7;s3s6;s1s4s6;s10;s8;s8;s13;s14;s5s12;s15s16;s17;s7;s12;s12;s13;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20546.inp" -scrdir="/scratch/" chk=000182702-Freq.chk nprocshared=4 mem=7GB #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 000182702 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000182 0.000040 0.134077 0.024174 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.534908e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1390.2238500132 212 500 212 68 68 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 30 30 30 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 0 250.14279999999985 AuxInfo=1/0/N:19,18,15,16,13,14,12,17,8,10,7,9,11,6,5,3,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:30OO1O1O1O1NCC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;s7;s1s2s7;s3s6;s1s4s6;s10;s8;s8;s13;s14;s5s12;s15s16;s17;s7;s12;s12;s13;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343592 0.000000 4.555620 5.229936 0.000000 2.349037 4.635285 4.321597 0.000000 6.666374 8.203134 3.791553 5.044469 0.000000 2.296086 3.558291 2.302419 2.399299 4.763910 0.000000 2.412406 2.507951 2.760153 3.619699 5.993939 1.492669 0.000000 3.463943 3.189086 3.150691 4.587585 6.663746 2.534798 1.529905 0.000000 1.447640 1.226513 4.204440 3.537585 7.035924 2.351241 1.537198 2.543334 0.000000 3.687761 4.875704 1.257202 3.090359 3.514550 1.428683 2.524780 3.214718 3.711308 0.000000 1.441371 3.525751 3.637875 1.234045 5.298202 1.410507 2.414692 3.477365 2.364469 2.549367 0.000000 4.397767 6.050251 2.468606 2.901907 2.422437 2.518430 3.900798 4.587930 4.837059 1.522560 2.998749 0.000000 4.771460 4.087490 3.357002 5.857310 7.102236 3.607183 2.545510 1.413232 3.674238 3.901038 4.749978 5.345523 0.000000 3.626293 3.656765 4.115107 4.624624 7.246127 3.152220 2.558953 1.417419 3.067424 3.917193 3.693499 5.018415 2.449559 0.000000 5.886110 5.137685 4.426817 6.919814 8.034710 4.804344 3.846256 2.447598 4.840427 5.008922 5.878045 6.341771 1.412121 2.826127 0.000000 5.003056 4.803797 5.022660 5.911336 8.158065 4.470856 3.854281 2.449504 4.398167 5.018351 5.061425 6.065099 2.826667 1.410691 2.447978 0.000000 5.907353 7.400321 2.884954 4.406336 1.256532 3.872026 5.087256 5.588074 6.211693 2.563301 4.530443 1.542520 6.055135 6.083907 6.919457 6.940537 0.000000 5.983808 5.441021 5.156165 6.944794 8.522249 5.156488 4.358746 2.828889 5.135650 5.485220 6.008713 6.658930 2.448218 2.447851 1.413447 1.414782 7.324307 0.000000 6.674359 7.962338 3.113971 5.375977 2.437563 4.512855 5.512458 5.605721 6.804856 3.180838 5.362218 2.618659 5.851121 5.987352 6.440500 6.560041 1.516991 6.773865 0.000000 3.185645 2.861025 2.627847 4.334799 5.985757 2.133103 1.104090 2.163678 2.175893 2.759251 3.176695 4.208413 2.604725 3.457078 4.014084 4.611871 5.208925 4.834425 5.674532 0.000000 4.285437 6.085154 3.163737 2.600184 2.513149 2.801526 4.220553 5.190606 4.904050 2.161323 2.920022 1.105418 6.032337 5.675527 7.146572 6.844905 2.164213 7.505232 3.530810 4.453877 0.000000 4.341004 6.192726 3.198918 2.586844 3.123728 2.767588 4.183636 4.686168 4.968075 2.159110 2.924811 1.107667 5.597628 4.794369 6.459728 5.774229 2.184314 6.538373 2.904733 4.736615 1.763158 0.000000 5.117192 4.314331 3.169906 6.186082 6.946364 3.813249 2.741930 2.176358 3.944687 3.942159 5.061385 5.433756 1.095558 3.441641 2.178831 3.922094 6.023993 3.441436 5.907238 2.336744 6.039007 5.889305 0.000000 3.025197 3.552757 4.508983 3.937097 7.235926 3.037156 2.776125 2.189896 2.880968 3.998452 3.147514 4.879034 3.448064 1.097699 3.923745 2.171763 6.106496 3.438616 6.176143 3.835586 5.418397 4.488808 4.353721 0.000000 6.874788 5.978408 4.989380 7.900812 8.571201 5.696536 4.719390 3.438400 5.757915 5.755979 6.850598 7.092303 2.175067 3.921150 1.095028 3.441192 7.505781 2.179135 6.921777 4.691148 7.914388 7.297293 2.506519 5.018772 0.000000 5.494398 5.459966 5.911749 6.284014 8.782609 5.195261 4.731879 3.441466 5.087814 5.775494 5.576355 6.654837 3.921859 2.174624 3.440849 1.095199 7.547343 2.180020 7.126260 5.583105 7.431236 6.200045 5.017291 2.495649 4.347006 0.000000 7.022888 6.435725 6.111057 7.941169 9.374362 6.220985 5.454091 3.924244 6.194886 6.484203 7.050189 7.594351 3.440817 3.439925 2.179387 2.179981 8.163665 1.095356 7.470338 5.908144 8.486469 7.423954 4.346607 4.341055 2.511408 2.511181 0.000000 6.529433 7.512531 2.472096 5.609685 3.101249 4.268852 5.009273 4.964290 6.424936 2.941695 5.347124 2.941011 4.997727 5.490754 5.551582 5.994828 2.148488 6.025252 1.105845 5.062689 3.912468 3.374051 4.982942 5.861247 5.944229 6.672383 6.718367 0.000000 7.737183 9.022763 4.036232 6.347585 2.576939 5.573042 6.560970 6.646603 7.871236 4.206165 6.404823 3.541809 6.785464 7.046226 7.307003 7.545153 2.157990 7.670676 1.100446 6.645907 4.312179 3.846139 6.771522 7.260003 7.686605 8.093050 8.297099 1.802073 0.000000 6.583225 7.973160 3.581587 5.218744 3.206854 4.572105 5.596919 5.521758 6.806777 3.437605 5.281773 2.832458 5.891208 5.637674 6.343409 6.104261 2.175779 6.443764 1.106159 5.957868 3.825219 2.682926 6.147059 5.741228 6.911423 6.526304 7.079225 1.780508 1.806294 0.000000 C13H11NO5 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 0 250.14279999999985 AuxInfo=1/0/N:19,18,15,16,13,14,12,17,8,10,7,9,11,6,5,3,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:30OO1O1O1O1NCC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;s7;s1s2s7;s3s6;s1s4s6;s10;s8;s8;s13;s14;s5s12;s15s16;s17;s7;s12;s12;s13;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4979173 0.2797314 0.2070813 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= 9316 NPrTT= 48637 LenC2= 8324 LenP2D= 27386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.73D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -931.199415036020 -929.962420174657 1.236994861363 -930.689569636058 -0.727149461401 -931.533405388042 -0.843835751984 -931.620532901603 -0.087127513561 -931.714652244151 -0.094119342548 -931.722668120653 -0.008015876502 -931.724210465666 -0.001542345013 -931.724366953522 -0.000156487856 -931.724407018268 -0.000040064745 -931.724410562466 -0.000003544199 -931.724375050198 0.000035512268 -931.724374646730 0.000000403467 -931.724375376578 -0.000000729848 -931.724375429365 -0.000000052787 -931.724375487921 -0.000000058556 -931.724375490522 -0.000000002601 -931.724375490634 -0.000000000112 -931.724375490674 -0.000000000040 -931.724375490682 -0.000000000007 -931.724375491 20 9.275047835801e+02 -4.956899162187e+03 1.707446153104e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735046. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.05D-14 1.08D-09 XBig12= 2.66D+02 7.47D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.05D-14 1.08D-09 XBig12= 1.43D+02 2.56D+00. 90 vectors produced by pass 2 Test12= 1.05D-14 1.08D-09 XBig12= 5.46D-01 9.10D-02. 90 vectors produced by pass 3 Test12= 1.05D-14 1.08D-09 XBig12= 3.93D-04 1.68D-03. 77 vectors produced by pass 4 Test12= 1.05D-14 1.08D-09 XBig12= 7.16D-08 2.11D-05. 13 vectors produced by pass 5 Test12= 1.05D-14 1.08D-09 XBig12= 8.66D-12 3.39D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.08D-09 XBig12= 2.32D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 453 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.014 -17.321 163.245 0.752 9.376 129.053 284.389 -49.357 306.851 -3.423 49.208 280.986 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2143.400S 2017-10-16T20:23:31.000+02:00 -18.86188 -18.81720 -18.81114 -18.79706 -18.77329 -14.10687 -10.10473 -10.08137 -10.06509 -10.01291 -10.01246 -9.95402 -9.94360 -9.93728 -9.93468 -9.93332 -9.93290 -9.93182 -9.90719 -1.08266 -1.02945 -1.01194 -0.99088 -0.96946 -0.91563 -0.81086 -0.76113 -0.73300 -0.70373 -0.68894 -0.67843 -0.65188 -0.61348 -0.57761 -0.56889 -0.54966 -0.50896 -0.49657 -0.49250 -0.47596 -0.46379 -0.44800 -0.43997 -0.43444 -0.42453 -0.42229 -0.41630 -0.41165 -0.40953 -0.40308 -0.40094 -0.38639 -0.38092 -0.37487 -0.35447 -0.35024 -0.34807 -0.33731 -0.32897 -0.32539 -0.31534 -0.30035 -0.28674 -0.27274 -0.26465 -0.25315 -0.25002 -0.21692 -0.11419 -0.09919 -0.08194 -0.07472 -0.06347 -0.03988 0.01560 0.03865 0.06654 0.07070 0.07710 0.08192 0.09038 0.10163 0.10852 0.10975 0.11719 0.12208 0.12806 0.13226 0.13703 0.15214 0.15580 0.16633 0.17125 0.17953 0.19059 0.19413 0.20069 0.20400 0.22314 0.22499 0.23201 0.23928 0.24160 0.24655 0.25952 0.26313 0.27244 0.27548 0.27854 0.28840 0.30473 0.30956 0.31309 0.32210 0.33338 0.34144 0.34794 0.35074 0.36275 0.36852 0.37249 0.37850 0.38696 0.39349 0.39676 0.40047 0.41625 0.42668 0.43659 0.44618 0.45210 0.46176 0.47090 0.47295 0.48465 0.49412 0.50704 0.52227 0.52764 0.55717 0.57495 0.58737 0.59894 0.61296 0.63316 0.65017 0.65874 0.66184 0.67037 0.68240 0.70285 0.72248 0.73141 0.74430 0.75070 0.77186 0.78094 0.81468 0.82604 0.83275 0.85114 0.87489 0.88197 0.88609 0.89662 0.90925 0.92019 0.93472 0.94960 0.96542 0.98490 1.00821 1.01084 1.04863 1.08071 1.09291 1.09718 1.10215 1.11656 1.14027 1.15369 1.17378 1.22265 1.26150 1.31268 1.32930 1.42567 1.49039 1.58832 1.62288 1.65975 1.67938 1.70212 22.25531 22.30806 22.36972 22.41445 22.46552 22.50889 22.53095 22.58309 22.59773 22.60822 22.62688 22.65869 22.75017 31.44492 41.45347 41.48353 41.49419 41.50061 41.52255 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 O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.212667 -0.114036 -0.213421 -0.169828 -0.190719 -0.276779 -0.379367 0.569959 0.148341 0.286023 0.285620 -0.588566 -0.393321 -0.363140 -0.223926 -0.227169 0.218086 -0.232965 -0.759807 0.311254 0.300696 0.272494 0.240738 0.236215 0.236333 0.235064 0.237946 0.281544 0.256136 0.229264 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 O O N C C C C C C C C C C C C C -0.212667 -0.114036 -0.213421 -0.169828 -0.190719 -0.276779 -0.068113 0.569959 0.148341 0.286023 0.285620 -0.015376 -0.152583 -0.126925 0.012407 0.007895 0.218086 0.004980 0.007137 0.00000 1.02008924e+00 -1.69611025e+00 5.09848940e-01 1.68013870e+02 -1.73206679e+01 1.63244622e+02 7.52396601e-01 9.37605112e+00 1.29053374e+02 -5.2881 -0.0003 0.0006 0.0009 3.2742 5.7147 20.8600 23.7612 34.2391 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7923 23.6489 34.2316 53.0494 55.7090 87.1532 102.5593 121.5032 131.5036 149.5300 206.1731 209.6252 250.6807 266.5959 325.4652 357.6045 365.0806 401.1896 447.2050 482.1371 487.6940 506.2300 540.6704 566.0179 594.9452 613.3584 639.9039 671.9518 692.0523 700.5939 705.5573 772.0849 788.9317 808.7589 828.2481 837.1307 851.1422 867.4574 905.1425 930.3417 979.0674 991.8189 1002.3674 1003.6577 1021.3227 1026.3855 1041.7368 1083.2170 1096.7404 1163.3825 1167.9251 1177.4252 1193.8369 1195.3721 1208.4580 1244.7893 1248.4901 1304.6950 1325.3155 1344.9325 1370.8225 1388.9586 1401.1229 1447.4508 1447.7832 1454.3158 1483.9429 1598.6859 1611.9309 1615.8494 1645.2694 1711.1235 1778.0938 2985.8609 3001.3949 3054.3137 3062.9254 3072.3198 3117.7690 3127.0216 3134.6803 3144.1202 3156.3747 3171.3569 5.4823 3.7955 4.3424 9.6266 4.0078 4.4379 3.6505 3.3120 1.8678 14.8951 4.8356 5.0576 7.5865 6.1018 6.3111 8.8257 2.7265 2.7778 7.0400 3.4804 4.2698 2.9679 5.3122 4.9367 9.4031 6.4661 6.5660 6.9097 6.9687 3.6618 2.1685 2.3013 4.6036 6.0057 5.1727 4.1816 1.2545 1.9990 5.2161 1.5018 1.4230 5.8104 1.6913 1.5605 2.0590 2.2698 2.6613 2.3686 2.8493 3.5544 1.5212 1.0591 1.5642 1.4044 3.3684 2.4502 1.9871 1.5591 2.0699 1.2822 1.2696 6.7911 1.0978 2.1024 1.0789 1.0589 2.2401 6.1077 6.1598 8.9198 8.1786 12.5736 12.8546 1.0373 1.0616 1.0844 1.0970 1.0962 1.0891 1.1003 1.0864 1.0914 1.0962 1.1015 0.0014 0.0013 0.0030 0.0160 0.0073 0.0199 0.0226 0.0288 0.0190 0.1962 0.1211 0.1309 0.2809 0.2555 0.3939 0.6650 0.2141 0.2634 0.8295 0.4767 0.5984 0.4481 0.9149 0.9318 1.9610 1.4332 1.5841 1.8382 1.9664 1.0590 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