Gaussian 09 GINC-KIMIK2080 CBGUSER 000278277 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.1849999999998 0 1 AuxInfo=1/0/N:24,22,23,19,21,13,14,15,12,17,8,16,11,18,10,9,20,7,4,5,6,3,2,1/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:37OOOO1O1O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5s6;;s1;s2s9;s8;s8s9;s8;s10s13;s11;s15;s1s2;s7s16;s16;s3s4s11;s18;s19;s21s22;s3;s12;s13;s14;s15;s17;s17;s19;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11609.inp" -scrdir="/scratch/" chk=000278277.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278277 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 10 11 11 12 13 13 14 15 15 16 16 17 17 18 19 19 21 21 22 22 23 24 24 24 9 17 10 17 20 24 20 7 7 18 11 12 13 10 12 14 15 20 25 14 26 27 16 28 18 19 29 30 21 22 31 23 32 23 33 34 35 36 37 1.3887 1.4662 1.3874 1.4663 1.3791 1.454 1.2058 1.2207 1.2202 1.4808 1.4791 1.4218 1.3971 1.4288 1.3746 1.3768 1.3402 1.4957 1.0862 1.4132 1.095 1.0869 1.4722 1.1049 1.4108 1.4052 1.0979 1.0981 1.4067 1.3952 1.0968 1.3928 1.0971 1.4007 1.0919 1.0904 1.0948 1.0939 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 9 10 20 5 5 6 11 11 12 1 1 10 2 2 9 8 8 15 8 8 9 8 8 14 10 10 13 11 11 16 15 15 18 1 1 1 2 2 29 7 7 16 16 16 22 3 3 4 18 18 23 19 19 23 21 21 22 3 3 3 35 35 36 1 2 3 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 17 17 24 6 18 18 12 13 13 10 12 12 9 14 14 15 20 20 9 25 25 14 26 26 13 27 27 16 28 28 18 19 19 2 29 30 29 30 30 16 21 21 22 31 31 4 11 11 23 32 32 23 33 33 22 34 34 35 36 37 36 37 37 106.0307 106.089 116.5404 124.4218 117.1688 118.4046 118.47 119.6467 121.8823 109.9002 127.8124 122.2874 109.8968 128.0507 122.0523 122.6778 113.6177 123.6557 115.7918 121.7432 122.4639 121.8458 119.5809 118.5731 116.1395 122.3766 121.4838 125.681 119.8955 114.4058 121.8327 119.7666 118.3832 108.0807 107.8675 107.8879 107.8553 107.8776 116.9832 121.9721 117.2656 120.762 120.7851 119.0843 120.1275 122.1718 109.0605 128.7503 119.8873 119.3647 120.7479 120.3595 119.7872 119.8531 119.8165 119.9899 120.1934 102.646 109.03 110.0631 112.3004 111.8055 110.6825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 17 17 9 9 9 17 17 10 10 10 24 24 20 20 20 5 5 6 6 12 12 13 13 11 11 13 13 11 11 12 12 1 1 12 12 1 1 10 10 2 2 9 9 8 8 20 20 8 8 15 15 8 8 26 26 11 11 28 28 15 15 19 19 15 15 18 18 7 7 16 16 16 16 31 31 18 18 32 32 19 19 33 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 9 9 17 17 17 10 10 17 17 17 20 20 24 24 24 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 20 20 20 20 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 12 2 29 30 9 14 1 29 30 4 11 35 36 37 16 21 16 21 15 20 15 20 9 25 9 25 14 26 14 26 2 14 2 14 8 25 8 25 13 27 13 27 16 28 16 28 3 4 3 4 10 27 10 27 18 19 18 19 7 21 7 21 22 31 22 31 23 32 23 32 23 33 23 33 22 34 22 34 21 34 21 34 0.3464 -179.6852 -0.5191 -116.8868 115.8855 -0.2883 179.887 0.4972 116.8728 -115.9142 0.9375 -177.6682 169.8761 -70.8643 50.7174 169.5456 -10.2686 -11.213 168.9728 56.9814 -125.4738 -122.6661 54.8787 -179.4054 0.9708 0.2338 -179.39 179.2504 -0.5874 -0.3847 179.7776 -0.0378 179.7993 179.9917 -0.1712 -179.929 -0.3082 0.0359 179.6567 179.8368 -0.2846 0.0313 179.9099 -179.8309 1.7871 2.8718 -175.5102 103.632 -74.8546 -78.8507 102.6626 0.2383 -179.6414 -179.9224 0.1979 -125.2763 56.2753 53.1834 -125.265 0.9674 -179.2249 179.4365 -0.7558 178.6042 -2.0368 0.1026 179.4616 -179.2364 0.845 0.9471 -178.9716 0.363 -179.7883 -178.9893 0.8594 -0.4708 179.6685 179.4467 -0.414 -0.1779 179.6825 179.9735 -0.1661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 222 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 37 37 37 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= 14535 NPrTT= 76009 LenC2= 12191 LenP2D= 38625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.79D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00108 0.00193 0.00657 0.00825 0.01008 0.01611 0.01703 0.01770 0.01783 0.01817 0.01964 0.01986 0.01993 0.02029 0.02036 0.02056 0.02070 0.02096 0.02112 0.02127 0.02129 0.02137 0.02169 0.02224 0.02271 0.02531 0.03239 0.06321 0.07414 0.09516 0.09949 0.10147 0.10573 0.11471 0.11757 0.15296 0.15761 0.15928 0.15973 0.16001 0.16004 0.16014 0.16029 0.16046 0.16071 0.16110 0.21139 0.21735 0.22014 0.22447 0.22728 0.23400 0.23944 0.24163 0.24215 0.24681 0.24733 0.24874 0.25068 0.25147 0.26140 0.27379 0.28277 0.30556 0.32983 0.33343 0.33709 0.33772 0.33877 0.33916 0.34115 0.34236 0.34265 0.34350 0.34419 0.34607 0.34771 0.34914 0.35055 0.35189 0.35301 0.36179 0.37558 0.38054 0.38700 0.40568 0.40719 0.41900 0.43048 0.44028 0.44672 0.44941 0.45421 0.45942 0.46602 0.47039 0.48177 0.48977 0.49863 0.59787 0.65445 0.72576 0.94972 1.00363 RFO step: Lambda=-6.20784846D-09. 1 2 3 0.00359175 0.00000760 0.00000000 0.00000611 0.00000038 0.00000038 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 R33 R34 R35 R36 R37 R38 R39 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.68043 2.80786 2.67229 2.81571 2.64901 2.80308 2.36889 2.44308 2.44666 2.80276 2.80647 2.70850 2.69057 2.67016 2.62893 2.63969 2.60472 2.84543 2.06523 2.67818 2.06683 2.06443 2.79153 2.06669 2.70048 2.69510 2.07982 2.08987 2.67400 2.65771 2.06938 2.65523 2.06509 2.67686 2.06955 2.06810 2.07622 2.08486 2.08466 1.83505 1.83347 2.01262 2.14582 2.06219 2.07518 2.08941 2.10931 2.08389 1.92336 2.22469 2.13406 1.92924 2.23299 2.11998 2.11905 2.07472 2.08663 2.05282 2.11954 2.11038 2.13440 2.08267 2.06599 2.04103 2.11941 2.12274 2.20407 2.04965 2.02870 2.17690 2.07778 2.02675 1.87511 1.90430 1.90482 1.90116 1.89970 1.97613 2.12090 2.02682 2.13495 2.13114 2.06119 2.09032 2.13558 1.94259 2.20502 2.09077 2.06719 2.12518 2.09813 2.08868 2.09632 2.08462 2.09445 2.10412 1.82685 1.92497 1.92619 1.94199 1.94301 1.90033 0.14151 -3.04944 -0.21848 -2.27703 1.83861 -0.13046 3.05858 0.21444 2.27502 -1.84598 0.01620 -3.12845 3.12777 -1.06497 1.03550 3.02318 -0.08477 -0.11821 3.05702 0.53571 -2.68640 -2.56885 0.49222 -3.08459 0.08890 0.02051 -3.08918 3.08814 -0.03699 -0.01654 3.14152 -0.00691 3.09082 -3.10217 -0.00444 -3.09740 0.01247 -0.01060 3.09927 3.09847 -0.04506 0.00896 -3.13456 -2.96933 0.12839 0.25332 -2.93214 0.77784 -2.36695 -2.44275 0.69564 0.00158 -3.13808 3.12686 -0.01280 -2.40995 0.79773 0.77504 -2.30046 0.09466 -3.08267 -3.11127 -0.00542 3.08623 -0.02003 0.00513 -3.10113 3.11304 -0.01766 0.00539 -3.12532 -0.00481 -3.13467 3.10087 -0.02898 -0.00471 3.13663 3.12563 -0.01622 0.00445 -3.13688 3.13426 -0.00708 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00017 -0.00017 -0.00018 0.00021 0.00041 0.00155 0.00164 0.00165 -0.00057 -0.00060 -0.00058 -0.00061 -0.00162 -0.00177 -0.00194 -0.00208 -0.00025 -0.00027 0.00005 0.00004 0.00028 0.00044 -0.00004 0.00013 0.00000 0.00002 0.00001 0.00003 -0.00004 -0.00003 -0.00005 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00025 0.00022 -0.00008 0.00040 0.00485 0.00506 0.00471 0.00492 0.00002 0.00002 -0.00015 -0.00015 -0.00193 -0.00217 -0.00240 -0.00264 -0.00029 -0.00026 -0.00005 -0.00002 0.00030 0.00056 0.00007 0.00033 0.00001 0.00002 -0.00003 -0.00002 -0.00006 0.00005 -0.00033 -0.00022 0.00004 -0.00003 0.00003 -0.00003 0.00001 0.00007 -0.00010 -0.00004 2.68042 2.80782 2.67225 2.81578 2.64905 2.80309 2.36880 2.44309 2.44667 2.80278 2.80638 2.70851 2.69060 2.67017 2.62891 2.63970 2.60472 2.84553 2.06521 2.67816 2.06686 2.06443 2.79140 2.06664 2.70060 2.69518 2.07982 2.08986 2.67402 2.65769 2.06938 2.65522 2.06509 2.67685 2.06955 2.06810 2.07622 2.08486 2.08467 1.83509 1.83347 2.01265 2.14577 2.06215 2.07526 2.08958 2.10913 2.08390 1.92334 2.22468 2.13409 1.92926 2.23296 2.11999 2.11934 2.07420 2.08684 2.05278 2.11958 2.11037 2.13442 2.08268 2.06597 2.04101 2.11939 2.12279 2.20385 2.04977 2.02881 2.17702 2.07775 2.02668 1.87511 1.90431 1.90484 1.90113 1.89966 1.97615 2.12112 2.02666 2.13490 2.13121 2.06119 2.09023 2.13568 1.94242 2.20508 2.09085 2.06714 2.12514 2.09812 2.08868 2.09633 2.08459 2.09445 2.10415 1.82686 1.92503 1.92614 1.94204 1.94294 1.90034 0.14140 -3.04956 -0.21831 -2.27684 1.83875 -0.13035 3.05866 0.21426 2.27485 -1.84616 0.01641 -3.12804 3.12932 -1.06333 1.03715 3.02261 -0.08537 -0.11879 3.05641 0.53409 -2.68817 -2.57078 0.49014 -3.08484 0.08863 0.02057 -3.08914 3.08842 -0.03655 -0.01658 -3.14154 -0.00690 3.09085 -3.10216 -0.00441 -3.09745 0.01244 -0.01065 3.09924 3.09848 -0.04505 0.00895 -3.13457 -2.96959 0.12861 0.25324 -2.93174 0.78269 -2.36189 -2.43803 0.70057 0.00159 -3.13806 3.12671 -0.01294 -2.41188 0.79556 0.77265 -2.30310 0.09437 -3.08293 -3.11133 -0.00544 3.08653 -0.01946 0.00519 -3.10080 3.11305 -0.01765 0.00536 -3.12534 -0.00487 -3.13462 3.10054 -0.02920 -0.00467 3.13660 3.12566 -0.01625 0.00446 -3.13682 3.13416 -0.00712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.016899 0.003592 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.382596e-08 Optimization completed on the basis of negligible forces. -- 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 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 10 11 11 12 13 13 14 15 15 16 16 17 17 18 19 19 21 21 22 22 23 24 24 24 9 17 10 17 20 24 20 7 7 18 11 12 13 10 12 14 15 20 25 14 26 27 16 28 18 19 29 30 21 22 31 23 32 23 33 34 35 36 37 1.4184 1.4859 1.4141 1.49 1.4018 1.4833 1.2536 1.2928 1.2947 1.4832 1.4851 1.4333 1.4238 1.413 1.3912 1.3969 1.3784 1.5057 1.0929 1.4172 1.0937 1.0924 1.4772 1.0936 1.429 1.4262 1.1006 1.1059 1.415 1.4064 1.0951 1.4051 1.0928 1.4165 1.0952 1.0944 1.0987 1.1033 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 9 10 20 5 5 6 11 11 12 1 1 10 2 2 9 8 8 15 8 8 9 8 8 14 10 10 13 11 11 16 15 15 18 1 1 1 2 2 29 7 7 16 16 16 22 3 3 4 18 18 23 19 19 23 21 21 22 3 3 3 35 35 36 1 2 3 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 17 17 24 6 18 18 12 13 13 10 12 12 9 14 14 15 20 20 9 25 25 14 26 26 13 27 27 16 28 28 18 19 19 2 29 30 29 30 30 16 21 21 22 31 31 4 11 11 23 32 32 23 33 33 22 34 34 35 36 37 36 37 37 105.1408 105.05 115.3148 122.9463 118.1548 118.8989 119.7142 120.8543 119.3978 110.2003 127.4655 122.2728 110.5373 127.9407 121.4662 121.4127 118.8726 119.5551 117.6178 121.4405 120.916 122.2924 119.3284 118.3727 116.9424 121.4335 121.6239 126.2841 117.4362 116.2358 124.7272 119.0483 116.1244 107.4362 109.1081 109.1381 108.9283 108.8447 113.2236 121.5187 116.1285 122.3235 122.1052 118.0973 119.7667 122.3596 111.302 126.3382 119.792 118.4411 121.7638 120.2139 119.6725 120.1102 119.4398 120.003 120.5573 104.6708 110.2925 110.3624 111.2679 111.3265 108.881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 17 17 9 9 9 17 17 10 10 10 24 24 20 20 20 5 5 6 6 12 12 13 13 11 11 13 13 11 11 12 12 1 1 12 12 1 1 10 10 2 2 9 9 8 8 20 20 8 8 15 15 8 8 26 26 11 11 28 28 15 15 19 19 15 15 18 18 7 7 16 16 16 16 31 31 18 18 32 32 19 19 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 9 9 17 17 17 10 10 17 17 17 20 20 24 24 24 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 20 20 20 20 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 12 2 29 30 9 14 1 29 30 4 11 35 36 37 16 21 16 21 15 20 15 20 9 25 9 25 14 26 14 26 2 14 2 14 8 25 8 25 13 27 13 27 16 28 16 28 3 4 3 4 10 27 10 27 18 19 18 19 7 21 7 21 22 31 22 31 23 32 23 32 23 33 23 33 22 34 22 34 21 34 21 8.1077 -174.7203 -12.5181 -130.4643 105.3448 -7.4745 175.2437 12.2863 130.349 -105.767 0.9284 -179.2467 179.2082 -61.0185 59.3296 173.2156 -4.857 -6.7729 175.1546 30.6942 -153.9193 -147.1842 28.2023 -176.734 5.0934 1.1754 -176.9972 176.9375 -2.1194 -0.9475 -180.0044 -0.3957 177.0911 -177.7412 -0.2543 -177.4682 0.7145 -0.6074 177.5753 177.529 -2.5818 0.5135 -179.5973 -170.1303 7.3563 14.5141 -167.9993 44.5671 -135.6165 -139.959 39.8574 0.0903 -179.7986 179.1558 -0.7331 -138.0801 45.7064 44.4068 -131.8067 5.4239 -176.624 -178.2628 -0.3107 176.828 -1.1474 0.2938 -177.6817 178.3643 -1.0121 0.3087 -179.0677 -0.2758 -179.6031 177.6668 -1.6605 -0.2698 179.7157 179.0852 -0.9292 0.2552 -179.7303 179.5796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 0 0 314.1849999999998 AuxInfo=1/0/N:24,22,23,19,21,13,14,15,12,17,8,16,11,18,10,9,20,7,4,5,6,3,2,1/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:37OOOO1O1O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5s6;;s1;s2s9;s8;s8s9;s8;s10s13;s11;s15;s1s2;s7s16;s16;s3s4s11;s18;s19;s21s22;s3;s12;s13;s14;s15;s17;s17;s19;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373610 0.000000 6.269765 6.995606 0.000000 6.751331 6.764502 2.264291 0.000000 8.990088 9.530792 6.619638 5.996872 0.000000 6.854886 7.430214 5.515511 5.007154 2.159358 0.000000 7.856651 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3.344653 3.469211 4.252249 4.560752 4.931237 5.818690 2.271115 4.473912 5.957416 0.000000 2.118896 2.120223 7.721889 9.095864 10.835310 8.612215 9.690898 5.466367 3.117318 3.113268 6.860451 4.434438 5.440402 4.437525 7.401942 8.797401 1.100591 9.786725 9.370844 7.944273 11.098207 10.721978 11.524999 8.977020 4.876255 6.456972 4.897747 6.901082 0.000000 2.123267 2.123129 7.857667 8.800337 9.869279 7.638962 8.827517 5.213074 2.940560 2.939511 6.575776 4.220395 5.193261 4.229335 6.965568 8.394416 1.105912 9.186245 9.220113 7.779615 10.555926 10.576365 11.190825 9.177786 4.697992 6.197876 4.714072 6.314181 1.842347 0.000000 7.001399 8.085821 3.209330 3.140324 5.785300 4.959367 4.699830 4.110214 6.008788 6.765216 2.873204 4.675429 5.160975 6.435273 2.679115 2.168937 8.259143 3.415719 1.095069 2.761049 3.909529 2.169417 3.437791 3.999147 4.340631 5.208233 7.293813 3.572023 8.844175 8.884647 0.000000 9.753438 11.066332 7.340194 5.612376 2.324281 3.903336 2.615113 7.196286 8.913139 9.779004 5.893608 7.600324 8.262195 9.519794 4.733581 3.462625 11.020990 2.160875 3.907093 6.117063 1.092797 3.441126 2.187485 7.991012 7.079414 8.244637 10.368794 4.977790 11.857759 11.194538 5.001759 0.000000 9.353997 10.562763 5.326582 4.650403 6.052578 6.155637 5.380426 6.537546 8.435555 9.239977 5.184371 7.076012 7.558606 8.880636 4.670180 3.462553 10.671579 3.899488 2.168475 4.834236 3.430827 1.095157 2.182300 5.618719 6.603897 7.470734 9.704375 5.462920 11.246112 11.253506 2.492369 4.354133 0.000000 10.535802 11.863963 7.111397 5.725889 4.759435 5.779282 4.629465 7.784772 9.658792 10.530122 6.360123 8.270801 8.858675 10.202130 5.446289 3.971665 11.877242 3.432919 3.441193 6.215100 2.170212 2.186446 1.094390 7.479446 7.716724 8.763037 11.046632 6.006699 12.579545 12.263861 4.344268 2.527717 2.522337 0.000000 7.797046 7.542565 2.057393 3.787650 9.276496 7.981837 8.156327 4.765759 6.568991 6.392148 4.457699 5.871120 4.513594 5.439270 5.604924 5.996251 8.425065 7.263537 5.469108 3.317091 7.950795 6.336269 7.546845 1.098688 6.368424 3.960920 5.666213 6.516750 8.856119 9.261126 4.633492 8.958831 6.279471 8.325051 0.000000 8.417791 8.505243 2.133671 2.709601 8.084550 7.159029 7.076789 4.973820 7.144319 7.206808 4.126579 6.153468 5.066890 6.281994 4.961418 4.935156 9.250343 6.049885 4.253613 2.735648 6.524398 4.887998 6.020686 1.103261 6.450576 4.465557 6.667896 6.011225 9.802189 9.991087 3.616729 7.500766 4.814336 6.718327 1.817596 0.000000 8.111153 7.739643 2.134467 2.699068 8.348053 7.176024 7.335120 4.620574 6.746561 6.486790 4.112200 5.969396 4.233581 5.329541 5.216153 5.552517 8.706912 6.617007 5.298819 2.724392 7.326836 6.148201 7.123428 1.103154 6.539986 3.363300 5.482752 6.169212 9.325342 9.381251 4.765651 8.225985 6.301561 7.917365 1.818143 1.794945 0.000000 0.3750802 0.1316341 0.1092834 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= 256 256 256 257 257 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 76009 LenC2= 12096 LenP2D= 38206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.65D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 255 255 255 255 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1159.64281205698 -1159.68156794168 -0.038755884708 -1157.13460270481 2.546965236876 -1159.84844971404 -2.713847009229 -1159.90370421884 -0.055254504807 -1159.91841150696 -0.014707288113 -1160.07111740268 -0.152705895720 -1160.10819667218 -0.037079269503 -1160.11155490501 -0.003358232826 -1160.11237986794 -0.000824962929 -1160.11241832894 -0.000038461004 -1160.11242555817 -0.000007229235 -1160.11249878877 -0.000073230599 -1160.11247343953 0.000025349239 -1160.11250978032 -0.000036340788 -1160.11250990158 -0.000000121254 -1160.11251104148 -0.000001139900 -1160.11251121514 -0.000000173668 -1160.11251125876 -0.000000043615 -1160.11251126153 -0.000000002774 -1160.11251126170 -0.000000000162 -1160.11251126170 -0.000000000001 -1160.11251126 22 1.156365900878e+03 -6.643954003593e+03 2.361745512984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37474244e-01 1.55431047e+00 1.54716836e+00 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 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001306544 -0.002884680 0.016076283 -0.014090644 -0.000245186 -0.009463123 -0.005562577 -0.003815422 0.017824923 0.004466355 0.016470847 -0.069120081 0.067264388 -0.049313838 -0.048208294 -0.094142513 -0.021223921 -0.001044666 0.025936846 0.056041120 0.038173779 0.008560142 -0.000797483 0.008772090 -0.005606657 0.001644833 -0.018039732 0.010751947 -0.001428816 0.016005485 -0.013438823 0.010029115 -0.008399158 0.004962264 -0.001048018 -0.000492390 -0.000843710 0.005722001 -0.015368830 0.003049610 0.002015287 -0.007793429 0.006343226 -0.022179661 0.014609720 -0.011679746 -0.004420556 -0.003519916 -0.006208808 -0.001591976 0.002935409 0.011098570 0.006834698 0.007518613 -0.002825502 0.010937850 0.006256225 -0.000623654 -0.021811093 0.049943094 0.005483888 -0.012938495 -0.008039743 0.004814161 0.008692427 0.005977948 0.010543395 0.001677252 0.001615326 -0.000393832 0.005937903 0.004442866 0.001907595 0.000025004 0.003515542 0.000669236 -0.000275520 0.000999145 -0.002147017 -0.000022717 -0.002985051 -0.002476378 0.008323299 -0.003623738 -0.006752269 -0.002664362 0.002943444 -0.006981166 -0.000855959 0.003276939 0.001246378 -0.004110586 -0.000818125 -0.002642951 0.001009107 0.000512839 0.000763897 0.001737328 0.001680141 0.002935975 -0.000237181 0.000205415 0.002370318 0.006644062 0.000033269 0.005469674 0.004075142 -0.003007930 -0.000915073 0.004048194 -0.003394290 0.094142513 0.018201340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1160.14231885044 -1160.14256062058 -0.000241770148 -1160.14255193920 0.000008681382 -1160.14256183059 -0.000009891382 -1160.14259277853 -0.000030947943 -1160.14257208818 0.000020690345 -1160.14259631739 -0.000024229201 -1160.14259695191 -0.000000634527 -1160.14260034156 -0.000003389650 -1160.14260037660 -0.000000035033 -1160.14260037729 -0.000000000700 -1160.14260037755 -0.000000000253 -1160.14260037757 -0.000000000019 -1160.14260038 13 1.154893736734e+03 -6.580487086267e+03 2.331044949699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822023 -18.819545 -18.816123 -18.797981 -18.796018 -18.769038 -14.207982 -10.038766 -10.026112 -9.981227 -9.979940 -9.978232 -9.958096 -9.957493 -9.943617 -9.936529 -9.936446 -9.935242 -9.934147 -9.933997 -9.931658 -9.925277 -9.924354 -9.920542 -1.105790 -1.038877 -1.016341 -0.955283 -0.949332 -0.937815 -0.821230 -0.803547 -0.760823 -0.741440 -0.719223 -0.700371 -0.686569 -0.668353 -0.644940 -0.627460 -0.597789 -0.578139 -0.570665 -0.557524 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13242 0.85925 0.95434 0.91042 0.95971 1.25949 1.18571 0.17500 0.43307 0.39555 1.13242 0.85924 0.95518 0.90962 1.06306 1.16439 1.17601 0.30035 0.34009 0.35540 1.13243 0.85923 0.95352 0.90114 1.21648 0.96627 1.22326 0.42130 0.14710 0.44034 1.13254 0.85911 0.97727 0.86510 1.03746 1.31118 1.02269 0.26163 0.43823 0.30481 1.13276 0.85883 0.99064 0.93176 1.11990 1.07669 1.09018 0.31568 0.32603 0.36687 1.13276 0.85881 0.99148 0.93348 0.89088 1.25966 1.13539 0.17977 0.42370 0.39365 1.15967 0.83046 0.89395 0.65465 0.94441 0.98663 0.97493 0.05729 0.20982 0.26645 1.17434 0.81388 0.74984 0.46612 0.89201 0.84598 0.86513 -0.12839 0.02665 -0.13000 1.17438 0.81390 0.77040 0.32710 0.92465 0.82575 0.81427 -0.05898 0.12967 0.08563 1.17439 0.81392 0.77304 0.32844 0.74593 0.89422 0.91993 0.00533 0.12100 0.05949 1.17435 0.81383 0.75309 0.43639 0.91006 0.87385 0.81629 -0.11018 -0.09662 0.21630 1.17429 0.81400 0.74308 0.57567 0.90202 0.84874 0.89115 0.13436 0.22858 0.20666 1.17437 0.81401 0.75084 0.57020 0.91054 0.83648 0.86425 0.05947 0.19197 0.16940 1.17432 0.81413 0.74645 0.54297 0.92059 0.84355 0.87297 0.06465 0.19147 0.17062 1.17437 0.81386 0.75201 0.58407 0.89655 0.93841 0.76865 0.04152 0.15048 0.23611 1.17437 0.81382 0.75685 0.44531 0.91248 0.87286 0.80725 -0.14402 -0.07245 0.11320 1.17462 0.81398 0.77771 0.62124 0.79188 0.87172 0.82824 0.06661 0.13114 0.12759 1.17438 0.81383 0.75994 0.43754 0.93564 0.81028 0.82478 -0.11819 0.02945 0.13904 1.17439 0.81394 0.75495 0.56545 0.92806 0.87179 0.80884 0.08744 0.16642 0.17950 1.17461 0.81368 0.79471 0.36285 0.81135 0.85205 0.78102 0.12733 0.08413 0.15302 1.17438 0.81400 0.75560 0.57315 0.90993 0.90430 0.80011 0.11565 0.14352 0.17699 1.17443 0.81410 0.75906 0.53537 0.91442 0.88535 0.79911 0.00752 0.14234 0.20204 1.17440 0.81413 0.75532 0.54486 0.94039 0.86797 0.79952 0.13268 0.02474 0.16065 1.17437 0.81431 0.75169 0.67327 0.94485 0.73217 0.95269 0.17841 0.09668 0.18756 0.51100 0.22306 0.51595 0.24754 0.51073 0.23610 0.50878 0.21501 0.51430 0.24209 0.51371 0.24843 0.51483 0.22573 0.50610 0.20759 0.51457 0.24753 0.51403 0.24393 0.51274 0.25018 0.50975 0.24919 0.50952 0.24673 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 32 33 34 35 36 37 O O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.264964 -0.255765 -0.261077 -0.210034 -0.209334 -0.199586 0.021738 0.424434 0.193228 0.164293 0.212649 -0.518553 -0.341532 -0.341728 -0.356024 0.320335 -0.204721 0.193306 -0.350792 0.045252 -0.367623 -0.233745 -0.214664 -0.505999 0.265934 0.236514 0.253173 0.276210 0.243610 0.237865 0.259442 0.286304 0.237908 0.242047 0.237088 0.241058 0.243753 0.00000 -3.73343677e-01 1.72272410e+00 1.35309101e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9489 4.3787 3.4392 5.6482 -113.5611 -135.3192 -139.6002 14.1567 12.4500 -8.0989 15.9324 -5.8257 -10.1067 14.1567 12.4500 -8.0989 -27.9472 124.4740 -29.3032 -43.3532 -25.2268 74.1631 -20.4611 22.4598 4.4038 5.9466 -7655.1165 -2603.6250 -869.0960 666.0281 -39.3269 538.1522 -44.0277 8.9031 95.8129 -1968.2124 -1594.3864 -618.4422 -21.0157 103.2877 117.2845 0 -1160.1426004 8.366E-9 7.355E-6 11.8453602,-4.331277,-7.5140832,10.5251754,9.2562973,-6.0213161 C01 [X(C17H13N1O6)] -0.3733437 1.7227241 1.353091 @ -0.000007909 0.000000883 -0.000006017 0.000000524 0.000014721 -0.000014124 -0.000006048 0.000014556 0.000006005 -0.000013780 0.000003627 0.000008714 -0.000003797 0.000005557 -0.000001476 -0.000011775 0.000000568 -0.000006721 0.000020515 0.000004278 0.000004837 -0.000006846 -0.000003822 0.000003643 -0.000005783 -0.000001253 0.000000878 -0.000004117 -0.000007029 0.000010806 0.000004269 0.000018930 -0.000002108 0.000006446 -0.000001922 0.000003332 -0.000005776 0.000006396 0.000003262 0.000008159 0.000005926 -0.000003464 0.000007084 -0.000014266 0.000008590 -0.000009266 0.000003695 -0.000001013 0.000011058 -0.000013498 0.000022432 -0.000008064 -0.000019881 -0.000014429 0.000002546 0.000001816 -0.000001955 0.000021116 -0.000015253 -0.000014317 0.000003137 0.000005456 0.000000814 -0.000002132 0.000000432 -0.000000784 0.000001623 -0.000005372 -0.000004339 -0.000002296 -0.000012039 0.000004499 0.000002437 0.000001180 -0.000000428 0.000003601 0.000001001 0.000001133 -0.000003822 0.000000889 0.000003807 -0.000002559 0.000002664 -0.000007572 0.000000336 0.000001135 0.000000943 0.000000430 0.000002642 -0.000001065 0.000000295 -0.000001367 -0.000000777 -0.000000511 -0.000001383 -0.000004569 0.000001188 -0.000001391 -0.000001634 0.000000353 -0.000002587 -0.000002742 0.000000856 0.000001163 0.000003708 0.000000055 -0.000001918 0.000001169 -0.000001546 0.000005469 0.000000965 314.1849999999998 AuxInfo=1/0/N:24,22,23,19,21,13,14,15,12,17,8,16,11,18,10,9,20,7,4,5,6,3,2,1/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:37OOOO1O1O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5s6;;s1;s2s9;s8;s8s9;s8;s10s13;s11;s15;s1s2;s7s16;s16;s3s4s11;s18;s19;s21s22;s3;s12;s13;s14;s15;s17;s17;s19;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000278277 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H13NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.1849999999998 0 1 AuxInfo=1/0/N:24,22,23,19,21,13,14,15,12,17,8,16,11,18,10,9,20,7,4,5,6,3,2,1/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:37OOOO1O1O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5s6;;s1;s2s9;s8;s8s9;s8;s10s13;s11;s15;s1s2;s7s16;s16;s3s4s11;s18;s19;s21s22;s3;s12;s13;s14;s15;s17;s17;s19;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13084.inp" -scrdir="/scratch/" chk=000278277-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 000278277 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000115 0.000037 0.104716 0.028183 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.147194e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1934.4058292390 266 628 266 85 85 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 37 37 37 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 0 0 0 0 0 0 314.1849999999998 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4.802661 4.278959 3.807497 4.502701 6.436770 7.243982 3.125183 5.053318 5.607480 6.921389 2.502410 1.426188 8.704852 2.423007 0.000000 6.295553 6.603709 1.401794 1.253562 6.054035 4.670733 4.898780 2.575340 4.966775 5.200470 1.505734 3.844266 3.008248 4.412605 2.492904 3.014200 7.207580 4.206779 3.128894 0.000000 9.009248 10.304574 6.340769 4.754761 2.721384 3.637628 2.459777 6.335994 8.127283 8.992235 4.985767 6.776885 7.429593 8.716458 3.868592 2.491356 10.296581 1.415020 2.814908 5.174003 0.000000 8.755604 9.987602 5.073407 4.113275 4.984836 5.079901 4.285329 5.905197 7.821497 8.650021 4.505205 6.436247 6.978413 8.311311 3.810058 2.478714 10.073768 2.804396 1.406399 4.328480 2.436678 0.000000 9.480464 10.778593 6.183253 4.818405 4.124693 4.827477 3.762790 6.702979 8.580778 9.443648 5.286035 7.193188 7.792500 9.125951 4.352165 2.877276 10.806283 2.439728 2.447369 5.227929 1.405089 1.416535 0.000000 7.715413 7.584339 1.483325 2.721711 8.284841 7.088359 7.205217 4.332763 6.413256 6.322137 3.768289 5.562498 4.196524 5.325953 4.844300 5.141064 8.428328 6.334499 4.694568 2.437923 7.014420 5.561594 6.681983 0.000000 2.821782 4.487395 4.540480 5.217134 6.443361 4.426365 5.208470 2.209695 2.166102 3.445759 2.764406 1.092872 3.467021 3.977169 2.755275 4.008523 4.203381 5.019446 4.641314 4.177960 6.265248 5.955155 6.665105 6.020676 0.000000 5.272726 4.669230 2.661495 3.416027 7.539762 5.664263 6.395088 2.179196 3.870887 3.387844 2.740381 3.455692 1.093719 2.162859 4.018612 5.155353 5.675656 6.215286 5.630851 2.668161 7.420302 6.926130 7.732856 3.551371 4.372830 0.000000 4.497382 2.842322 4.793310 5.917695 9.372297 7.250822 8.234619 3.481297 3.446823 2.176307 4.725342 3.977430 2.196731 1.092449 5.874131 7.230155 4.223794 8.269631 7.795658 5.063285 9.580438 9.162834 9.982566 5.636834 5.069476 2.510026 0.000000 4.818789 6.135244 4.471882 4.046777 4.219473 2.283339 2.958378 2.676630 3.944577 4.908424 2.117798 2.683317 3.969849 4.954205 1.093646 2.192391 6.056492 2.897383 3.344653 3.469211 4.252249 4.560751 4.931237 5.818690 2.271115 4.473912 5.957416 0.000000 2.118896 2.120224 7.721889 9.095865 10.835310 8.612215 9.690899 5.466367 3.117319 3.113268 6.860451 4.434438 5.440402 4.437525 7.401942 8.797401 1.100591 9.786725 9.370844 7.944273 11.098208 10.721978 11.524999 8.977020 4.876255 6.456973 4.897746 6.901083 0.000000 2.123267 2.123130 7.857667 8.800338 9.869279 7.638961 8.827518 5.213074 2.940560 2.939511 6.575777 4.220395 5.193261 4.229335 6.965568 8.394417 1.105912 9.186245 9.220113 7.779615 10.555926 10.576364 11.190826 9.177786 4.697992 6.197877 4.714072 6.314182 1.842348 0.000000 7.001399 8.085820 3.209329 3.140324 5.785300 4.959367 4.699831 4.110215 6.008787 6.765215 2.873204 4.675429 5.160976 6.435273 2.679115 2.168937 8.259143 3.415719 1.095069 2.761049 3.909529 2.169417 3.437791 3.999147 4.340631 5.208232 7.293813 3.572023 8.844175 8.884647 0.000000 9.753438 11.066332 7.340193 5.612376 2.324281 3.903336 2.615112 7.196286 8.913138 9.779003 5.893608 7.600324 8.262195 9.519794 4.733581 3.462624 11.020990 2.160874 3.907093 6.117063 1.092797 3.441126 2.187486 7.991011 7.079413 8.244637 10.368794 4.977789 11.857759 11.194538 5.001759 0.000000 9.353996 10.562762 5.326581 4.650402 6.052578 6.155637 5.380427 6.537546 8.435554 9.239976 5.184371 7.076012 7.558606 8.880636 4.670180 3.462553 10.671579 3.899488 2.168474 4.834235 3.430827 1.095158 2.182300 5.618718 6.603896 7.470733 9.704375 5.462920 11.246112 11.253505 2.492369 4.354133 0.000000 10.535802 11.863962 7.111396 5.725889 4.759435 5.779282 4.629465 7.784772 9.658791 10.530121 6.360123 8.270801 8.858675 10.202130 5.446289 3.971664 11.877242 3.432919 3.441193 6.215100 2.170211 2.186446 1.094390 7.479445 7.716724 8.763037 11.046632 6.006698 12.579545 12.263861 4.344268 2.527718 2.522338 0.000000 7.797046 7.542565 2.057393 3.787649 9.276496 7.981837 8.156328 4.765759 6.568991 6.392148 4.457699 5.871120 4.513594 5.439270 5.604923 5.996251 8.425065 7.263538 5.469107 3.317091 7.950795 6.336269 7.546845 1.098688 6.368424 3.960920 5.666213 6.516750 8.856120 9.261126 4.633492 8.958830 6.279470 8.325051 0.000000 8.417791 8.505243 2.133671 2.709600 8.084550 7.159029 7.076790 4.973820 7.144319 7.206808 4.126579 6.153468 5.066890 6.281994 4.961417 4.935156 9.250343 6.049885 4.253612 2.735648 6.524398 4.887997 6.020686 1.103261 6.450577 4.465556 6.667896 6.011225 9.802189 9.991087 3.616729 7.500765 4.814335 6.718327 1.817596 0.000000 8.111152 7.739642 2.134467 2.699068 8.348052 7.176024 7.335120 4.620574 6.746560 6.486789 4.112199 5.969395 4.233581 5.329541 5.216152 5.552517 8.706912 6.617007 5.298818 2.724391 7.326836 6.148200 7.123428 1.103154 6.539986 3.363299 5.482752 6.169211 9.325342 9.381251 4.765650 8.225984 6.301560 7.917365 1.818143 1.794945 0.000000 C17H13NO6 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 0 0 0 0 0 0 314.1849999999998 AuxInfo=1/0/N:24,22,23,19,21,13,14,15,12,17,8,16,11,18,10,9,20,7,4,5,6,3,2,1/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:37OOOO1O1O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5s6;;s1;s2s9;s8;s8s9;s8;s10s13;s11;s15;s1s2;s7s16;s16;s3s4s11;s18;s19;s21s22;s3;s12;s13;s14;s15;s17;s17;s19;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3750802 0.1316341 0.1092834 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= 14535 NPrTT= 76009 LenC2= 12096 LenP2D= 38206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.65D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 254 254 254 255 255 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1159.66214321438 -1159.69867942248 -0.036536208097 -1157.38560111882 2.313078303659 -1159.83182703392 -2.446225915107 -1159.81524067801 0.016586355914 -1160.01106529005 -0.195824612038 -1160.00096125267 0.010104037380 -1160.09443617961 -0.093474926945 -1160.13898634089 -0.044550161278 -1160.14167024329 -0.002683902398 -1160.14239918151 -0.000728938220 -1160.14253308333 -0.000133901825 -1160.14255568681 -0.000022603471 -1160.14257251301 -0.000016826200 -1160.14258016152 -0.000007648513 -1160.14254534163 0.000034819889 -1160.14254985142 -0.000004509790 -1160.14252829073 0.000021560685 -1160.14255201331 -0.000023722574 -1160.14255405127 -0.000002037959 -1160.14255407503 -0.000000023758 -1160.14255407636 -0.000000001334 -1160.14255407643 -0.000000000070 -1160.14255407649 -0.000000000060 -1160.14255408 24 1.154893876036e+03 -6.580487193918e+03 2.331044934566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234520 IEndB= 234520 NGot= 402653184 MDV= 402506327 LenX= 402506327 LenY= 402435130 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 1.91D+03 3.02D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.10D+03 9.84D+00. 111 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 2.83D+00 1.73D-01. 111 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 3.20D-03 4.48D-03. 98 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 7.15D-07 5.66D-05. 22 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 5.71D-11 7.18D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 7.18D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 567 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.846 -8.736 210.388 13.698 7.803 147.379 864.832 -67.044 425.012 21.667 24.560 302.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5141.300S 2018-03-25T17:04:02.000+02:00 -18.82203 -18.81955 -18.81611 -18.79798 -18.79602 -18.76903 -14.20799 -10.03875 -10.02611 -9.98123 -9.97994 -9.97824 -9.95810 -9.95750 -9.94362 -9.93653 -9.93645 -9.93524 -9.93415 -9.93400 -9.93166 -9.92528 -9.92435 -9.92054 -1.10579 -1.03888 -1.01634 -0.95528 -0.94933 -0.93781 -0.82123 -0.80354 -0.76082 -0.74144 -0.71922 -0.70037 -0.68657 -0.66835 -0.64494 -0.62746 -0.59779 -0.57814 -0.57066 -0.55752 -0.54364 -0.51174 -0.49007 -0.48662 -0.47655 -0.47095 -0.46654 -0.46472 -0.45631 -0.45089 -0.43736 -0.42815 -0.42456 -0.41556 -0.41331 -0.40842 -0.40489 -0.39656 -0.37681 -0.37290 -0.36742 -0.35756 -0.35724 -0.35061 -0.34377 -0.33408 -0.33326 -0.32082 -0.31872 -0.31223 -0.30498 -0.27755 -0.26572 -0.26477 -0.25716 -0.25374 -0.24323 -0.23731 -0.23234 -0.22195 -0.19046 -0.13765 -0.09835 -0.06199 -0.04966 -0.04556 -0.04319 0.01132 0.02018 0.03802 0.04369 0.05558 0.06226 0.07574 0.08155 0.09440 0.09591 0.10245 0.11371 0.11803 0.12465 0.12927 0.14060 0.14322 0.14651 0.15325 0.16306 0.16677 0.16864 0.17102 0.17835 0.18603 0.18615 0.19311 0.19661 0.20762 0.22155 0.22305 0.22796 0.23278 0.23724 0.23851 0.24253 0.24905 0.25447 0.26093 0.26625 0.27249 0.27845 0.28035 0.29591 0.30616 0.30831 0.31815 0.31949 0.32858 0.33155 0.33868 0.34772 0.35121 0.35732 0.36089 0.36338 0.36696 0.37564 0.37938 0.38183 0.38650 0.39164 0.39675 0.40232 0.40725 0.42050 0.42324 0.42795 0.44301 0.45127 0.45545 0.45819 0.46408 0.47107 0.48983 0.49217 0.50070 0.51396 0.53240 0.53488 0.54794 0.55805 0.56756 0.57145 0.58488 0.59431 0.59859 0.60796 0.61379 0.62035 0.62924 0.64487 0.66801 0.67885 0.69095 0.70000 0.70980 0.71768 0.74248 0.74681 0.75188 0.76208 0.76856 0.79263 0.80625 0.81475 0.82681 0.83788 0.84414 0.85997 0.86941 0.87811 0.88990 0.90196 0.93058 0.94020 0.94874 0.95361 0.96083 0.97975 0.98480 0.99225 0.99806 1.01773 1.03306 1.04264 1.05572 1.06741 1.07558 1.08975 1.10616 1.12552 1.13813 1.17082 1.19205 1.20258 1.21022 1.22719 1.26599 1.29177 1.34181 1.35313 1.42502 1.44704 1.47155 1.57397 1.68788 1.73456 1.73742 1.75204 1.77471 22.24065 22.36409 22.44652 22.47338 22.49992 22.52252 22.54624 22.55487 22.56731 22.59053 22.63626 22.64417 22.68784 22.69906 22.74077 22.75204 22.77326 31.34768 41.45709 41.50488 41.51988 41.53310 41.55388 41.56994 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 32 33 34 35 36 37 O O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.264907 -0.255702 -0.261177 -0.210138 -0.209330 -0.199584 0.021733 0.424540 0.193205 0.164324 0.212545 -0.518576 -0.341605 -0.341800 -0.355948 0.320393 -0.204846 0.193198 -0.350762 0.045664 -0.367570 -0.233749 -0.214614 -0.506078 0.265916 0.236492 0.253160 0.276174 0.243657 0.237851 0.259437 0.286263 0.237897 0.242025 0.237108 0.241055 0.243748 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 20 21 22 23 24 O O O O O O N C C C C C C C C C C C C C C C C C -0.264907 -0.255702 -0.261177 -0.210138 -0.209330 -0.199584 0.021733 0.424540 0.193205 0.164324 0.212545 -0.252660 -0.105113 -0.088640 -0.079774 0.320393 0.276663 0.193198 -0.091325 0.045664 -0.081307 0.004147 0.027411 0.215833 0.00000 -5.57082095e-01 1.54916016e+00 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