Gaussian 09 GINC-KIMIK2064 CBGUSER 000258337 EM64L-G09RevD.01 22-Feb-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 292.1595999999998 0 1 AuxInfo=1/0/N:22,21,20,19,17,10,11,15,16,9,13,12,14,18,8,7,2,4,6,3,5,1/E:(6,7)(11,12)(15,16)(18,19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1/rA:32OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s9;s7s11;s8s10;s1;s12s13;;s14s16;s1s2s9;s14;s16;s19s20;s16;s10;s11;s15;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31054.inp" -scrdir="/scratch/" chk=000258337.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 000258337 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 12 13 14 14 15 16 16 16 17 19 19 20 20 21 22 22 22 14 18 18 7 8 7 8 12 13 10 11 18 13 23 12 24 15 15 17 19 25 17 20 22 26 21 27 21 28 29 30 31 32 1.4102 1.3806 1.2025 1.2165 1.216 1.2159 1.216 1.486 1.4867 1.4029 1.4016 1.4908 1.4034 1.1043 1.4042 1.1042 1.4013 1.4015 1.3897 1.4032 1.105 1.4079 1.4032 1.492 1.0919 1.3946 1.0863 1.3998 1.088 1.091 1.1008 1.0978 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 3 3 5 4 4 6 10 10 11 9 9 13 9 9 12 7 7 11 8 8 10 1 1 17 12 12 13 17 17 20 14 14 16 1 1 2 14 14 21 16 16 21 19 19 20 16 16 16 30 30 31 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 18 5 12 12 6 13 13 11 18 18 13 23 23 12 24 24 11 15 15 10 15 15 17 19 19 13 25 25 20 22 22 16 26 26 2 9 9 21 27 27 21 28 28 20 29 29 30 31 32 31 32 32 124.1455 126.049 116.9284 117.0227 126.107 116.9541 116.9389 120.6377 117.8355 121.5268 119.0743 120.5715 120.3542 119.0579 120.6203 120.3218 119.2405 119.2909 121.4686 119.3148 119.2363 121.4489 125.2102 111.2636 123.5262 118.3126 120.8564 120.8309 119.8562 119.2742 120.8696 117.9284 121.6756 120.3961 124.8575 108.0485 127.0941 117.437 120.6485 121.9145 120.4967 119.975 119.5282 120.7556 119.511 119.7335 111.2736 113.0557 111.2681 107.0455 106.8195 107.0455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 3 3 5 5 4 4 6 6 11 11 18 18 10 10 18 18 10 10 11 11 9 9 23 23 9 9 24 24 7 7 11 11 8 8 10 10 1 1 19 19 1 1 17 17 20 20 22 22 17 17 22 22 17 17 17 20 20 20 14 14 27 27 16 16 28 28 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 14 14 18 18 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 18 18 18 18 13 13 13 13 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 21 17 19 2 9 11 15 11 15 10 15 10 15 13 23 13 23 12 24 12 24 1 2 1 2 8 15 8 15 7 15 7 15 13 25 13 25 12 25 12 25 16 26 16 26 21 27 21 27 14 26 14 26 21 28 21 28 30 31 32 30 31 32 20 29 20 29 19 29 19 29 -0.0258 179.9772 -0.0021 179.9975 0.0007 -179.9992 -179.9998 0.0002 -0.0083 179.9917 179.9919 -0.0081 -0.0005 179.9998 179.9994 -0.0003 -0.0004 179.9994 179.9997 -0.0005 179.9925 -0.0079 -0.0076 179.992 -179.999 0.0009 0.0007 -179.9994 -179.999 0.0009 0.0012 -179.9988 179.9994 -0.0011 -0.0005 179.9989 179.9995 0.0001 -0.0004 -179.9999 -179.996 0.0049 0.0006 -179.9985 179.9952 -0.0036 -0.0018 179.9994 0.0011 -179.9998 179.9955 -0.0053 -0.0016 179.9984 -179.9959 0.0041 59.445 179.9486 -59.5519 -120.5606 -0.057 120.4425 0.0013 -179.9994 -179.9999 -0.0006 0.0003 -179.999 -179.9997 0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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 32 32 32 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= 11628 NPrTT= 61218 LenC2= 9409 LenP2D= 30131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.62D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00509 0.00553 0.00826 0.00885 0.01462 0.01560 0.01593 0.01634 0.01716 0.01912 0.02016 0.02038 0.02044 0.02048 0.02050 0.02052 0.02065 0.02068 0.02078 0.02087 0.02101 0.02121 0.02130 0.02168 0.06092 0.07200 0.07279 0.09534 0.09732 0.15569 0.15647 0.15997 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16031 0.17522 0.21444 0.22047 0.23470 0.23512 0.23558 0.23726 0.24801 0.24997 0.25000 0.25000 0.25000 0.25001 0.25002 0.25009 0.25062 0.27554 0.29150 0.33155 0.33210 0.33228 0.33320 0.33590 0.33604 0.33850 0.33912 0.34442 0.34709 0.35031 0.35224 0.37536 0.40758 0.41240 0.41377 0.42135 0.43328 0.44470 0.44883 0.45078 0.45313 0.45434 0.45767 0.45953 0.46615 0.47544 0.62314 0.67739 0.97011 0.97160 0.97216 1.02836 RFO step: Lambda=-3.31285591D-07. 1 2 0.00120789 0.00000071 0.00000093 0.00000089 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 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 2.71452 2.63238 2.36487 2.43473 2.43306 2.43320 2.43402 2.82107 2.82203 2.67457 2.67287 2.83657 2.65883 2.06728 2.66090 2.06288 2.65940 2.65983 2.66632 2.66883 2.06528 2.68545 2.67691 2.87039 2.06231 2.66088 2.06697 2.67446 2.07073 2.06920 2.08978 2.08446 2.08979 2.19488 2.17734 2.05234 2.05350 2.17851 2.05257 2.05210 2.09704 2.05075 2.13540 2.07501 2.09957 2.10861 2.07273 2.11158 2.09888 2.07286 2.06852 2.14181 2.07629 2.06697 2.13992 2.18455 1.96700 2.13162 2.03987 2.12219 2.12113 2.08161 2.08659 2.11499 2.07666 2.10567 2.10085 2.20201 1.92157 2.15961 2.06840 2.08808 2.12671 2.10762 2.08514 2.09042 2.10046 2.08703 2.09570 1.94105 1.94546 1.94092 1.88246 1.86808 1.88262 0.00940 -3.13407 0.00623 -3.13456 -0.00130 3.14036 3.13954 -0.00199 0.00258 -3.13969 -3.13847 0.00245 0.00051 3.14131 -3.13958 0.00122 -0.00067 3.14143 3.13935 -0.00174 -3.14128 0.00109 0.00185 -3.13896 3.14097 0.00008 0.00018 -3.14072 -3.14126 0.00026 -0.00017 3.14135 -3.14136 0.00011 0.00030 -3.14141 -3.14137 0.00034 -0.00048 3.14124 3.13946 -0.00234 -0.00008 3.14130 -3.13990 0.00134 -0.00012 3.14111 0.00025 -3.14113 3.14149 0.00011 -0.00023 3.14100 -3.14146 -0.00023 1.03848 3.13992 -1.04172 -2.10348 -0.00204 2.09952 0.00015 3.14145 -3.14108 0.00022 0.00003 -3.14127 -3.14120 0.00068 0.00001 -0.00015 0.00002 0.00005 0.00002 0.00002 0.00003 -0.00017 -0.00017 -0.00001 0.00000 0.00004 -0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00005 -0.00009 0.00003 -0.00006 -0.00005 -0.00004 0.00000 -0.00005 -0.00001 -0.00009 -0.00002 -0.00002 -0.00004 -0.00002 -0.00003 -0.00010 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00000 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00003 -0.00011 0.00010 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 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0.00025 0.00001 -0.00002 -0.00003 0.00033 -0.00016 0.00020 0.00007 0.00000 0.00021 0.00014 -0.00084 -0.00077 -0.00079 -0.00097 -0.00091 -0.00092 0.00004 -0.00002 0.00006 0.00001 -0.00008 -0.00002 -0.00001 0.00005 2.71465 2.63195 2.36495 2.43487 2.43317 2.43331 2.43414 2.82028 2.82126 2.67451 2.67283 2.83661 2.65882 2.06733 2.66091 2.06294 2.65938 2.65982 2.66625 2.66862 2.06534 2.68532 2.67682 2.87029 2.06229 2.66079 2.06693 2.67428 2.07069 2.06915 2.08969 2.08442 2.08971 2.19476 2.17723 2.05240 2.05356 2.17839 2.05262 2.05217 2.09706 2.05080 2.13532 2.07500 2.09955 2.10864 2.07272 2.11163 2.09883 2.07286 2.06853 2.14179 2.07627 2.06700 2.13992 2.18451 1.96689 2.13179 2.03987 2.12220 2.12111 2.08163 2.08664 2.11492 2.07653 2.10564 2.10101 2.20182 1.92187 2.15949 2.06830 2.08817 2.12671 2.10765 2.08515 2.09039 2.10047 2.08702 2.09569 1.94099 1.94549 1.94080 1.88252 1.86814 1.88265 0.01090 -3.13284 0.00611 -3.13489 -0.00160 3.14004 3.13992 -0.00162 0.00287 -3.13936 -3.13860 0.00235 0.00066 3.14155 -3.13955 0.00134 -0.00081 3.14121 3.13933 -0.00183 -3.14079 0.00137 0.00221 -3.13881 3.14099 0.00007 0.00010 -3.14082 -3.14129 0.00026 -0.00013 3.14142 -3.14120 0.00037 0.00044 -3.14118 -3.14153 0.00008 -0.00060 3.14101 3.13915 -0.00302 -0.00009 3.14092 -3.13962 0.00158 -0.00011 3.14110 0.00022 -3.14080 3.14133 0.00031 -0.00015 3.14101 -3.14125 -0.00009 1.03764 3.13914 -1.04250 -2.10445 -0.00295 2.09859 0.00018 3.14143 -3.14102 0.00023 -0.00005 -3.14130 -3.14121 0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000034 0.004626 0.001208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.762853e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 12 13 14 14 15 16 16 16 17 19 19 20 20 21 22 22 22 14 18 18 7 8 7 8 12 13 10 11 18 13 23 12 24 15 15 17 19 25 17 20 22 26 21 27 21 28 29 30 31 32 1.4365 1.393 1.2514 1.2884 1.2875 1.2876 1.288 1.4928 1.4934 1.4153 1.4144 1.5011 1.407 1.094 1.4081 1.0916 1.4073 1.4075 1.411 1.4123 1.0929 1.4211 1.4166 1.5189 1.0913 1.4081 1.0938 1.4153 1.0958 1.095 1.1059 1.103 1.1059 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 3 3 5 4 4 6 10 10 11 9 9 13 9 9 12 7 7 11 8 8 10 1 1 17 12 12 13 17 17 20 14 14 16 1 1 2 14 14 21 16 16 21 19 19 20 16 16 16 30 30 31 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 18 5 12 12 6 13 13 11 18 18 13 23 23 12 24 24 11 15 15 10 15 15 17 19 19 13 25 25 20 22 22 16 26 26 2 9 9 21 27 27 21 28 28 20 29 29 30 31 32 31 32 32 125.7576 124.7526 117.5903 117.657 124.8196 117.6036 117.5768 120.1513 117.4992 122.3495 118.8892 120.2966 120.8142 118.7584 120.9847 120.2569 118.7659 118.5172 122.7169 118.9626 118.4289 122.6085 125.1658 112.7011 122.1331 116.8757 121.5926 121.5317 119.2673 119.5526 121.1801 118.9838 120.6461 120.3701 126.1658 110.0979 123.7363 118.5107 119.6379 121.8513 120.7578 119.4699 119.7723 120.3473 119.5778 120.0749 111.2139 111.4668 111.2067 107.8569 107.0332 107.8659 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 14 14 3 3 5 5 4 4 6 6 11 11 18 18 10 10 18 18 10 10 11 11 9 9 23 23 9 9 24 24 7 7 11 11 8 8 10 10 1 1 19 19 1 1 17 17 20 20 22 22 17 17 22 22 17 17 17 20 20 20 14 14 27 27 16 16 28 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 14 14 18 18 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 18 18 18 18 13 13 13 13 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 17 19 2 9 11 15 11 15 10 15 10 15 13 23 13 23 12 24 12 24 1 2 1 2 8 15 8 15 7 15 7 15 13 25 13 25 12 25 12 25 16 26 16 26 21 27 21 27 14 26 14 26 21 28 21 28 30 31 32 30 31 32 20 29 20 29 19 29 19 0.5388 -179.5691 0.3569 -179.5969 -0.0743 179.9295 179.8822 -0.114 0.1476 -179.8908 -179.8213 0.1403 0.0292 179.9838 -179.8848 0.0698 -0.0385 179.9906 179.8712 -0.0996 -179.9823 0.0626 0.1057 -179.8494 179.9645 0.0045 0.0101 -179.9499 -179.9811 0.0149 -0.01 179.986 -179.9866 0.0063 0.0173 -179.9898 -179.9874 0.0197 -0.0273 179.9799 179.878 -0.1341 -0.0044 179.9834 -179.9028 0.0766 -0.0069 179.9725 0.0143 -179.9737 179.994 0.0061 -0.013 179.9663 -179.9924 -0.0131 59.5004 179.904 -59.6859 -120.5203 -0.1167 120.2934 0.0083 179.9917 -179.9706 0.0128 0.0015 -179.9818 -179.9777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1595999999998 AuxInfo=1/0/N:22,21,20,19,17,10,11,15,16,9,13,12,14,18,8,7,2,4,6,3,5,1/E:(6,7)(11,12)(15,16)(18,19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1/rA:32OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s9;s7s11;s8s10;s1;s12s13;;s14s16;s1s2s9;s14;s16;s19s20;s16;s10;s11;s15;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291231 0.000000 4.708720 6.290881 0.000000 6.306014 5.015646 7.019830 0.000000 6.127070 7.132370 2.167744 6.231240 0.000000 7.050143 6.393012 6.229361 2.167972 4.860094 0.000000 4.955729 6.133458 1.216503 6.038492 1.215884 5.068386 0.000000 6.086257 5.232164 6.038515 1.215966 5.070554 1.216050 4.983638 0.000000 2.324597 2.414676 4.126683 4.130095 4.725619 4.726156 3.776282 3.778396 0.000000 3.625272 2.884851 4.953194 2.728576 4.959335 3.570747 4.284625 2.494593 1.402944 0.000000 2.654002 3.651715 2.726496 4.955113 3.570839 4.958818 2.493708 4.285948 1.401577 2.436553 0.000000 4.058182 4.829082 2.307715 4.713922 2.308358 4.124874 1.486031 3.768608 2.418242 2.798603 1.404181 0.000000 4.742284 4.285561 4.713529 2.308166 4.126962 2.308049 3.768488 1.486684 2.418988 1.403444 2.799269 2.406414 0.000000 1.410196 2.865095 5.821215 7.507560 7.425964 8.407570 6.229102 7.399291 3.690215 4.909363 4.038487 5.439056 6.105277 0.000000 4.937451 5.105402 3.568355 3.568331 2.727575 2.725670 2.491878 2.491959 2.816592 2.446718 2.447385 1.401288 1.401531 6.347617 0.000000 3.732775 4.162984 8.193063 9.175671 9.820879 10.403978 8.625954 9.301082 5.819712 6.833598 6.386374 7.790473 8.156114 2.397132 8.594760 0.000000 2.485923 2.794132 7.133380 7.790242 8.612104 8.996348 7.441026 7.894118 4.437334 5.425827 5.103657 6.500730 6.753021 1.389699 7.232749 1.407905 0.000000 1.380609 1.202485 5.104975 5.042305 6.071527 6.033784 5.017890 4.972054 1.490756 2.478657 2.524255 3.799741 3.769668 2.465836 4.306834 4.386876 2.986406 0.000000 2.322264 4.229379 5.693397 8.628212 7.571028 9.295199 6.355573 8.379928 4.601710 5.940789 4.551202 5.874606 6.993207 1.403208 6.986928 2.825106 2.460556 3.641654 0.000000 4.160478 5.191059 8.118408 10.122708 9.949350 11.148040 8.734205 10.110814 6.443035 7.616329 6.732763 8.114714 8.852198 2.757353 9.091733 1.403177 2.432704 5.139688 2.429219 0.000000 3.612754 5.213473 6.976739 9.876639 8.918848 10.647115 7.706212 9.699008 5.930807 7.231462 5.944831 7.267987 8.340254 2.391120 8.377285 2.433505 2.814492 4.838639 1.394640 1.399802 0.000000 4.986606 4.841979 9.585062 9.783177 11.113650 11.231442 9.938599 10.073966 6.853946 7.688550 7.602273 8.995483 9.067058 3.764638 9.669030 1.492020 2.502536 5.368033 4.317122 2.518609 3.804393 0.000000 4.023402 2.597950 6.036412 2.427330 6.040922 3.915372 5.388925 2.711225 2.182594 1.104309 3.439157 3.902897 2.180723 5.129803 3.444881 6.751105 5.363136 2.685949 6.323678 7.702441 7.516050 7.410667 0.000000 2.301526 3.964484 2.423753 6.038500 3.913741 6.039952 2.709390 5.390102 2.181770 3.439574 1.104170 2.180924 3.903420 3.521553 3.445040 5.918676 4.766174 2.762152 3.734486 6.057187 5.119610 7.251413 4.354468 0.000000 6.012925 6.191641 3.921796 3.920445 2.435255 2.431973 2.717348 2.716390 3.921549 3.449063 3.449905 2.184677 2.184625 7.422246 1.104957 9.689963 8.333290 5.411736 7.999614 10.155518 9.393830 10.773609 4.357440 4.357727 0.000000 2.785078 2.130599 7.479673 7.113415 8.733259 8.517556 7.616361 7.362311 4.232007 4.979549 5.163441 6.509066 6.365494 2.171869 7.041557 2.174856 1.091870 2.745229 3.450033 3.424893 3.906356 2.713887 4.715417 5.058039 8.145082 0.000000 2.497428 4.705785 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1.13261 0.85891 0.98443 0.90576 1.33064 1.02255 0.99448 0.39673 0.29003 0.24465 1.13261 0.85891 0.98420 0.90715 0.94245 1.16731 1.23788 0.16871 0.37470 0.38686 1.13261 0.85891 0.98415 0.90708 0.96874 1.15967 1.21944 0.18298 0.37067 0.37695 1.15948 0.83052 0.90071 0.55714 0.97472 1.00138 1.01217 0.05776 0.24696 0.22471 1.15948 0.83052 0.90099 0.55494 0.99952 0.99414 0.99475 0.11701 0.22941 0.18312 1.17431 0.81381 0.75489 0.47430 0.90521 0.84646 0.87817 -0.06973 0.02800 -0.09965 1.17437 0.81389 0.75468 0.62074 0.91676 0.81483 0.88172 0.14779 0.18706 0.19074 1.17438 0.81384 0.75585 0.62459 0.94397 0.80505 0.86141 0.11602 0.18363 0.18145 1.17436 0.81386 0.76634 0.36520 0.94701 0.82795 0.81474 -0.28388 0.11560 0.05105 1.17436 0.81387 0.76677 0.36872 0.87939 0.84777 0.86211 -0.16986 0.08224 -0.02593 1.17443 0.81393 0.77741 0.27659 0.72539 0.89456 0.93045 -0.06678 0.07397 -0.00675 1.17436 0.81393 0.75433 0.61802 0.98492 0.79406 0.84195 0.17638 0.17689 0.17402 1.17440 0.81396 0.76077 0.37067 0.91708 0.81452 0.85573 -0.23257 0.05937 -0.02698 1.17428 0.81398 0.74619 0.57241 0.92240 0.84947 0.88537 0.02844 0.23726 0.23082 1.17447 0.81382 0.80197 0.19096 0.90744 0.78749 0.81010 0.08379 0.13820 0.12730 1.17432 0.81407 0.75020 0.55393 0.93826 0.83560 0.86967 0.10674 0.20346 0.18673 1.17436 0.81404 0.75263 0.54599 0.94284 0.82662 0.86041 0.21188 0.18323 0.14490 1.17439 0.81411 0.75816 0.50099 0.92206 0.82599 0.87165 -0.04383 0.19417 0.15854 1.17415 0.81429 0.72405 0.72843 0.91682 0.92223 0.91324 0.21364 0.21304 0.19801 0.49556 0.18393 0.49539 0.18118 0.49190 0.17534 0.50535 0.18926 0.51444 0.22166 0.51913 0.23708 0.51759 0.24722 0.50927 0.25337 0.51317 0.25915 0.50927 0.25336 -5.0972 -0.3443 0.0588 5.1091 -128.2603 -131.5796 -135.9316 -0.5419 0.7091 8.9622 3.6635 0.3442 -4.0078 -0.5419 0.7091 8.9622 -231.1279 20.2042 -6.8348 -14.2956 -15.5394 5.1715 -41.4497 7.7966 2.6685 59.0046 -9563.9988 -1068.1265 -1698.1128 -272.3423 19.2902 -200.3851 619.4666 -146.1197 673.2041 -1884.0632 -2005.0301 -521.2420 269.6186 -62.0112 -28.3290 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 0 292.1595999999998 AuxInfo=1/0/N:22,21,20,19,17,10,11,15,16,9,13,12,14,18,8,7,2,4,6,3,5,1/E:(6,7)(11,12)(15,16)(18,19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1/rA:32OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s9;s7s11;s8s10;s1;s12s13;;s14s16;s1s2s9;s14;s16;s19s20;s16;s10;s11;s15;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358808 0.000000 4.814762 6.389138 0.000000 6.383640 4.965538 7.159471 0.000000 6.296796 7.238001 2.282368 6.337176 0.000000 7.183845 6.430667 6.335276 2.282664 4.879954 0.000000 5.053172 6.181745 1.288406 6.111502 1.287596 5.096508 0.000000 6.144960 5.191297 6.111779 1.287522 5.099040 1.288026 4.985466 0.000000 2.372887 2.430170 4.182623 4.187502 4.809633 4.811034 3.791370 3.794605 0.000000 3.675027 2.857643 5.021522 2.772716 5.026768 3.648009 4.295631 2.498929 1.415320 0.000000 2.738894 3.703712 2.768724 5.025461 3.647221 5.027717 2.496887 4.298874 1.414424 2.452497 0.000000 4.146770 4.858535 2.381217 4.779175 2.381376 4.166886 1.492844 3.766365 2.428935 2.802794 1.408087 0.000000 4.802927 4.263410 4.779352 2.381097 4.169706 2.381181 3.766659 1.493355 2.430404 1.406993 2.805521 2.398426 0.000000 1.436463 2.974971 5.953266 7.597916 7.628254 8.565169 6.359531 7.480114 3.766278 4.984114 4.150025 5.556317 6.190398 0.000000 5.034444 5.126064 3.644519 3.643638 2.764061 2.761380 2.493002 2.492497 2.849767 2.468839 2.470878 1.407293 1.407520 6.470758 0.000000 3.796106 4.295428 8.372144 9.260021 10.062911 10.578770 8.797728 9.396038 5.927609 6.930836 6.533953 7.941015 8.263086 2.439969 8.744819 0.000000 2.527620 2.918226 7.282790 7.868976 8.822144 9.157700 7.580558 7.977247 4.528690 5.509757 5.228008 6.625609 6.844914 1.410958 7.362327 1.421081 0.000000 1.392994 1.251433 5.167205 5.083384 6.174766 6.125820 5.051454 4.991182 1.501051 2.493626 2.554572 3.826732 3.787425 2.518419 4.349905 4.477822 3.063207 0.000000 2.371460 4.349728 5.864619 8.753746 7.825131 9.486862 6.538015 8.493757 4.700856 6.041529 4.695599 6.035953 7.110746 1.412286 7.149413 2.851127 2.470853 3.706163 0.000000 4.228198 5.332657 8.308082 10.230562 10.214179 11.340162 8.927526 10.222631 6.557739 7.724637 6.890607 8.283131 8.973478 2.797314 9.258879 1.416562 2.448350 5.231484 2.449356 0.000000 3.678240 5.355364 7.163448 10.006849 9.190539 10.849989 7.906155 9.822940 6.044858 7.344999 6.102673 7.443149 8.469532 2.423976 8.552432 2.461743 2.835185 4.923833 1.408079 1.415264 0.000000 5.067702 4.975584 9.781732 9.852336 11.362898 11.403340 10.119652 10.166334 6.973352 7.790983 7.761753 9.153171 9.176904 3.830931 9.822861 1.518943 2.540854 5.475298 4.370048 2.557697 3.859357 0.000000 4.046995 2.537268 6.092865 2.450081 6.096267 3.992321 5.389576 2.715441 2.182209 1.093956 3.445036 3.896735 2.180203 5.178693 3.456420 6.821269 5.423080 2.688274 6.392987 7.781390 7.599046 7.486947 0.000000 2.406429 4.046926 2.433305 6.096954 3.978513 6.092290 2.701405 5.390377 2.186781 3.447585 1.091630 2.173337 3.897027 3.660650 3.451895 6.100274 4.916997 2.799376 3.914340 6.251507 5.312870 7.446585 4.355930 0.000000 6.100440 6.196590 3.997031 3.993946 2.451030 2.445773 2.719348 2.716961 3.942664 3.460258 3.462417 2.187778 2.187345 7.536399 1.092898 9.830210 8.451916 5.442706 8.157871 10.316016 9.565081 10.915694 4.360176 4.354342 0.000000 2.804465 2.234360 7.603835 7.166420 8.907869 8.655984 7.721923 7.424045 4.303552 5.044564 5.260952 6.602937 6.435362 2.179817 7.143437 2.186014 1.091329 2.807277 3.456503 3.441643 3.926467 2.748378 4.763489 5.175581 8.234354 0.000000 2.535360 4.813827 4.982071 8.770825 7.062016 9.239590 5.787763 8.352998 4.597675 6.002878 4.266186 5.498587 6.904662 2.172266 6.732050 3.944630 3.451516 3.925484 1.093791 3.451983 2.191936 5.463463 6.529694 3.325441 7.674851 4.345298 0.000000 5.323294 6.355288 9.296274 11.284326 11.253769 12.430257 9.966201 11.304770 7.652531 8.808373 7.974470 9.362111 10.066080 3.893095 10.352213 2.175936 3.440472 6.314794 3.438891 1.095784 2.178039 2.763736 8.834287 7.307219 11.406940 4.347854 4.357444 0.000000 4.539897 6.386436 7.416793 10.919978 9.560455 11.626063 8.295676 10.655276 6.860710 8.209852 6.739068 8.012390 9.257122 3.418920 9.209716 3.451711 3.930153 5.857416 2.168811 2.180625 1.094974 4.736761 8.545452 5.842322 10.178652 5.021441 2.525882 2.508110 0.000000 5.289456 4.899865 10.029794 9.628820 11.504038 11.266891 10.287837 10.016541 7.009466 7.716419 7.890754 9.252866 9.107444 4.186402 9.833295 2.178476 2.856890 5.527493 4.878375 3.291860 4.506790 1.105865 7.329694 7.665580 10.919796 2.798868 5.948648 3.536019 5.411612 0.000000 5.950634 6.054470 10.546538 10.950617 12.234915 12.473509 10.973403 11.244736 7.973763 8.847819 8.679272 10.082129 10.223832 4.618794 10.817581 2.179500 3.464512 6.485549 4.886805 2.662478 4.074998 1.103048 8.575727 8.278056 11.908950 3.820705 5.965822 2.406379 4.760198 1.785426 0.000000 5.291429 4.894210 10.043807 9.630121 11.519040 11.274739 10.301428 10.021728 7.013881 7.719619 7.899382 9.263659 9.113709 4.187071 9.843027 2.178390 2.858027 5.527590 4.878145 3.290489 4.505693 1.105870 7.329211 7.675112 10.930880 2.800952 5.948562 3.533708 5.410176 1.778299 1.785532 0.000000 0.4736407 0.1281717 0.1009403 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= 227 227 227 227 227 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 61218 LenC2= 9333 LenP2D= 29789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.10D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 225 225 226 226 226 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1098.19886322829 -1098.19916213792 -0.000298909634 -1091.29989929881 6.899262839112 -1098.12343188804 -6.823532589226 -1098.73692791540 -0.613496027358 -1098.61405223587 0.122875679528 -1098.78125370950 -0.167201473636 -1098.80784760029 -0.026593890783 -1098.80949487753 -0.001647277248 -1098.80977020883 -0.000275331292 -1098.80985294332 -0.000082734495 -1098.80986315793 -0.000010214613 -1098.80989289127 -0.000029733337 -1098.80989820332 -0.000005312047 -1098.80989403902 0.000004164297 -1098.80989883490 -0.000004795877 -1098.80989933302 -0.000000498122 -1098.80989935909 -0.000000026066 -1098.80989936055 -0.000000001467 -1098.80989936060 -0.000000000045 -1098.80989936067 -0.000000000070 -1098.80989936070 -0.000000000035 -1098.80989936 22 1.095558505786e+03 -5.873771343253e+03 2.027043784940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. -2.00538735e+00 -1.35456563e-01 2.31452418e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003453251 -0.004709849 0.006290259 -0.016540240 0.043758427 -0.057020584 -0.072527702 -0.043983262 0.050678927 -0.032038022 0.056567117 -0.074576820 0.097154362 -0.008551156 0.018164200 0.094819067 -0.014472122 0.025575501 -0.019569382 0.042724837 -0.055935610 -0.050422627 -0.034476593 0.040197232 -0.001645029 0.003480602 -0.004598443 0.003215164 0.009021740 -0.011236915 -0.003635224 -0.010592968 0.013246229 -0.007099640 0.009306075 -0.012445728 -0.012969159 -0.006551234 0.007414845 0.008897314 -0.006405328 0.008797403 0.017005154 -0.001854775 0.003638597 -0.003685959 -0.000426168 0.000233246 -0.004157079 0.006912804 -0.009142750 0.023811111 -0.035567935 0.047150534 -0.003836394 -0.000493903 0.000378342 -0.005440638 -0.000015243 -0.000404132 -0.003212196 -0.008536080 0.010665195 -0.007458272 0.006904145 -0.009359441 0.001221413 -0.003827086 0.004960481 0.006401722 0.003974315 -0.004567929 -0.006913372 0.000857055 -0.001626117 -0.001167351 -0.001249264 0.001503813 0.003808062 -0.001456880 0.002133910 -0.005090318 0.000005703 -0.000361949 -0.001196707 -0.001833709 0.002239496 0.001001386 -0.000365805 -0.003608746 -0.002934282 -0.001813183 0.002054256 0.000751590 0.003669725 -0.000437302 0.097154362 0.025410746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1098.84255556452 -1098.84281603868 -0.000260474161 -1098.84277660352 0.000039435154 -1098.84282283016 -0.000046226635 -1098.84291150227 -0.000088672108 -1098.84289900335 0.000012498914 -1098.84291301124 -0.000014007891 -1098.84290858796 0.000004423288 -1098.84291591577 -0.000007327810 -1098.84291672959 -0.000000813828 -1098.84291673982 -0.000000010228 -1098.84291674031 -0.000000000491 -1098.84291674045 -0.000000000136 -1098.84291674049 -0.000000000042 -1098.84291674 14 1.093997287671e+03 -5.817291219081e+03 1.999913544624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.852224 -18.829596 -18.829484 -18.828347 -18.828218 -18.798410 -14.240505 -14.239232 -10.073580 -10.016380 -10.016072 -9.995077 -9.987887 -9.984302 -9.980402 -9.979270 -9.937930 -9.928329 -9.927954 -9.923362 -9.921707 -9.905433 -1.140137 -1.138955 -1.050565 -0.985539 -0.984413 -0.978371 -0.868821 -0.804419 -0.794684 -0.778130 -0.726388 -0.705598 -0.690442 -0.679185 -0.653669 -0.637846 -0.597792 -0.560837 -0.555876 -0.536666 -0.523011 -0.502727 -0.500233 -0.498274 -0.495192 -0.489179 -0.481862 -0.467502 -0.466114 -0.454406 -0.446821 -0.442179 -0.429590 -0.404016 -0.395601 -0.393856 -0.393003 -0.386735 -0.385780 -0.363177 -0.355283 -0.353869 -0.328872 -0.322284 -0.311743 -0.303515 -0.300855 -0.294634 -0.291961 -0.287522 -0.281454 -0.267300 -0.265472 -0.263037 -0.242086 -0.232162 -0.169565 -0.165479 -0.131667 -0.075684 -0.059073 -0.054880 -0.030103 0.010871 0.036591 0.050229 0.056090 0.078670 0.081889 0.089681 0.103372 0.105842 0.111157 0.116298 0.121060 0.126628 0.132665 0.135841 0.144231 0.150953 0.157536 0.168704 0.173647 0.177822 0.181398 0.198236 0.207622 0.211205 0.219117 0.228451 0.231812 0.236912 0.242071 0.243518 0.253686 0.258201 0.269076 0.275211 0.278143 0.280812 0.285319 0.291692 0.296440 0.304648 0.316650 0.322211 0.333902 0.340322 0.341443 0.346098 0.350139 0.356589 0.357748 0.362408 0.374992 0.380218 0.382702 0.394661 0.398484 0.400225 0.407822 0.418583 0.423871 0.436902 0.453144 0.467828 0.471676 0.481162 0.496866 0.507309 0.511790 0.512353 0.513129 0.525205 0.530067 0.530230 0.550803 0.561849 0.585477 0.593642 0.605762 0.613745 0.624410 0.632728 0.636119 0.642895 0.658966 0.665516 0.672892 0.692758 0.696324 0.710506 0.712966 0.728022 0.749823 0.766848 0.786923 0.797747 0.798633 0.799897 0.843365 0.861993 0.887447 0.893787 0.904902 0.932691 0.936999 0.959168 0.972379 0.986170 1.010678 1.012277 1.044525 1.051937 1.053890 1.072181 1.081546 1.082924 1.130811 1.151266 1.190934 1.232646 1.238353 1.274469 1.285341 1.317758 1.338989 1.384970 1.401918 1.442707 1.522998 1.540025 1.658371 1.711198 1.725139 1.750540 22.205694 22.281004 22.457184 22.505104 22.522111 22.534698 22.557432 22.612152 22.630332 22.636349 22.641917 22.676124 22.721802 22.761384 31.301058 31.329643 41.418811 41.424239 41.483552 41.517938 41.521629 41.540435 29.114766 29.116515 29.116681 29.116511 29.116660 29.116596 22.046686 22.046691 15.956215 15.953757 15.953852 15.957176 15.953062 15.952745 15.952713 15.952851 15.956383 15.955175 15.955034 15.953342 15.955070 15.955886 2.502598 2.503414 2.515791 2.819213 2.819766 2.800085 1.604219 1.561007 1.901942 1.749468 1.645585 1.686441 2.060973 1.933057 1.684642 1.543110 1.768454 2.240235 1.711834 2.017977 1.618512 1.716783 1.657092 2.071745 1.750764 1.815075 1.671419 1.369975 2.348373 2.263467 1.504840 1.949971 1.791517 1.342798 1.503899 1.165303 1.562657 1.292335 1.044734 1.740246 1.458737 1.471927 1.635083 1.574576 1.542511 1.506803 1.788998 2.379709 2.152058 2.393586 2.409781 2.568609 2.580192 2.497823 1.225063 1.407502 2.346415 2.466706 1.997358 2.052525 1.462488 1.596185 2.108714 2.948572 2.741282 3.262414 1.984115 1.742224 1.680433 1.066673 1.605535 1.855634 2.050660 1.718086 1.901849 1.819857 1.620060 1.873841 2.156444 1.369871 1.914045 0.894428 1.742624 2.307159 2.643447 1.768811 1.263002 2.456624 1.255410 2.182262 1.379521 1.117150 1.769034 1.333787 1.388818 1.638018 1.473518 1.329117 1.834356 1.375445 2.008598 1.590190 1.321509 1.369120 2.011686 1.845244 1.967294 2.150347 1.522551 1.461241 2.053262 1.690749 1.443821 1.899769 2.282640 2.594889 1.588754 2.244603 1.469962 2.304178 2.265240 2.113774 1.465959 2.963616 1.638809 1.522490 2.021174 2.423017 2.286841 2.162663 1.855068 2.352498 2.109540 2.430905 2.138981 2.809780 2.473828 3.161239 2.182083 2.406061 3.267941 2.155874 2.305523 2.654350 2.123965 2.558927 2.409921 2.621194 2.331197 2.549257 2.691620 2.348115 2.311687 2.401422 2.487459 2.278436 2.447616 2.633982 2.372785 2.516140 2.564893 2.732491 2.859193 2.787416 2.795956 2.681904 2.656677 2.992073 2.881159 2.907930 2.922511 3.003905 2.940279 3.032429 2.524412 2.791666 3.081095 2.920669 2.838310 2.751089 2.987827 2.660692 2.656704 2.870213 2.736502 3.856685 3.147530 3.757233 3.103984 3.008516 4.847703 4.840974 5.079707 5.326382 5.377101 5.375942 57.409698 57.407758 57.408548 57.408890 57.407291 57.409230 57.402723 57.397517 57.394698 57.399135 57.388449 57.397309 57.384316 57.383173 80.067034 80.067044 105.851848 105.850953 105.848129 105.840038 105.839184 105.837002 1.093997287671D+03 PT4061.800S 2018-02-22T05:31:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.311011 -0.190559 -0.164276 -0.160791 -0.160775 -0.161194 0.034459 0.036106 0.294248 -0.502571 -0.460193 0.407773 0.400570 0.406804 -0.508850 0.493052 -0.460616 0.164460 -0.432970 -0.456916 -0.176219 -0.817914 0.320503 0.323421 0.332762 0.305395 0.263900 0.243795 0.235196 0.237354 0.227686 0.237371 0.00000 -18.79841 -14.24051 -14.23923 -10.07358 -10.01638 -10.01607 -9.99508 -9.98789 -9.98430 -9.98040 -9.97927 -9.93793 -9.92833 -9.92795 -9.92336 -9.92171 -9.90543 -1.14014 -1.13895 -1.05056 -0.98554 -0.98441 -0.97837 -0.86882 -0.80442 -0.79468 -0.77813 -0.72639 -0.70560 -0.69044 -0.67918 -0.65367 -0.63785 -0.59779 -0.56084 -0.55588 -0.53667 -0.52301 -0.50273 -0.50023 -0.49827 -0.49519 -0.48918 -0.48186 -0.46750 -0.46611 -0.45441 -0.44682 -0.44218 -0.42959 -0.40402 -0.39560 -0.39386 -0.39300 -0.38674 -0.38578 -0.36318 -0.35528 -0.35387 -0.32887 -0.32228 -0.31174 -0.30351 -0.30085 -0.29463 -0.29196 -0.28752 -0.28145 -0.26730 -0.26547 -0.26304 -0.24209 -0.23216 -0.16956 -0.16548 -0.13167 -0.07568 -0.05907 -0.05488 -0.03010 0.01087 0.03659 0.05023 0.05609 0.07867 0.08189 0.08968 0.10337 0.10584 0.11116 0.11630 0.12106 0.12663 0.13267 0.13584 0.14423 0.15095 0.15754 0.16870 0.17365 0.17782 0.18140 0.19824 0.20762 0.21120 0.21912 0.22845 0.23181 0.23691 0.24207 0.24352 0.25369 0.25820 0.26908 0.27521 0.27814 0.28081 0.28532 0.29169 0.29644 0.30465 0.31665 0.32221 0.33390 0.34032 0.34144 0.34610 0.35014 0.35659 0.35775 0.36241 0.37499 0.38022 0.38270 0.39466 0.39848 0.40023 0.40782 0.41858 0.42387 0.43690 0.45314 0.46783 0.47168 0.48116 0.49687 0.50731 0.51179 0.51235 0.51313 0.52521 0.53007 0.53023 0.55080 0.56185 0.58548 0.59364 0.60576 0.61374 0.62441 0.63273 0.63612 0.64290 0.65897 0.66552 0.67289 0.69276 0.69632 0.71051 0.71297 0.72802 0.74982 0.76685 0.78692 0.79775 0.79863 0.79990 0.84337 0.86199 0.88745 0.89379 0.90490 0.93269 0.93700 0.95917 0.97238 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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 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13230 0.85938 0.94290 0.89714 1.03220 1.20948 1.20524 0.23460 0.41094 0.38911 1.13254 0.85913 0.97704 0.86351 1.29595 1.03537 1.04254 0.41165 0.32134 0.28172 1.13277 0.85880 0.99385 0.92953 1.11158 1.06359 1.10701 0.30612 0.34114 0.34128 1.13278 0.85879 0.99442 0.93012 1.31796 0.99875 0.96432 0.41421 0.30520 0.26395 1.13278 0.85879 0.99418 0.93113 0.88880 1.16190 1.23045 0.18404 0.39254 0.40602 1.13278 0.85879 0.99409 0.93118 0.91360 1.15491 1.21280 0.19730 0.38898 0.39715 1.15966 0.83046 0.89460 0.64802 0.94892 0.97565 0.98460 0.05794 0.25380 0.22486 1.15966 0.83046 0.89491 0.64566 0.97107 0.96898 0.96933 0.10916 0.23756 0.18988 1.17435 0.81384 0.75421 0.49081 0.89704 0.84162 0.87163 -0.08275 0.03331 -0.08448 1.17439 0.81389 0.75706 0.61947 0.91121 0.81491 0.88062 0.13535 0.18471 0.18833 1.17439 0.81386 0.75731 0.62097 0.93911 0.80691 0.86061 0.12320 0.18351 0.18159 1.17439 0.81390 0.76686 0.36929 0.94405 0.82334 0.80820 -0.27264 0.10127 0.03243 1.17439 0.81391 0.76695 0.37325 0.87704 0.84353 0.85503 -0.18397 0.07506 -0.02633 1.17448 0.81398 0.77570 0.30508 0.70808 0.88955 0.92553 -0.06760 0.07851 -0.00790 1.17437 0.81393 0.75702 0.61601 0.98878 0.79173 0.83625 0.17093 0.17243 0.16859 1.17444 0.81400 0.75950 0.39795 0.90655 0.80754 0.84981 -0.22222 0.06772 -0.02252 1.17432 0.81400 0.74752 0.58001 0.91541 0.84146 0.87916 0.03337 0.23634 0.22638 1.17457 0.81386 0.80055 0.23584 0.88753 0.77533 0.79682 0.08797 0.13929 0.12244 1.17435 0.81410 0.75011 0.56490 0.93132 0.82990 0.86671 0.09837 0.20324 0.18342 1.17440 0.81407 0.75286 0.55841 0.93789 0.81810 0.85417 0.20497 0.18187 0.13776 1.17442 0.81415 0.75778 0.51288 0.91243 0.82221 0.86955 -0.03185 0.19515 0.15530 1.17419 0.81431 0.72318 0.73592 0.91028 0.91780 0.90556 0.21125 0.21278 0.19595 0.49802 0.17231 0.50022 0.17329 0.49510 0.16364 0.50629 0.19121 0.51121 0.22948 0.51550 0.24554 0.51488 0.25002 0.50710 0.25554 0.51092 0.26418 0.50708 0.25539 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 O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.313282 -0.220771 -0.185670 -0.180496 -0.180645 -0.181572 0.021478 0.023311 0.290422 -0.479940 -0.461453 0.438915 0.431142 0.404587 -0.490037 0.467240 -0.447970 0.165795 -0.416411 -0.434482 -0.182015 -0.801222 0.329670 0.326491 0.341255 0.302498 0.259309 0.238958 0.235097 0.237364 0.224902 0.237531 0.00000 -2.27660639e+00 -1.87740139e-01 6.93582295e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7866 -0.4772 0.1763 5.8089 -128.0380 -133.1917 -137.3232 -0.2154 0.7080 9.6106 4.8130 -0.3407 -4.4722 -0.2154 0.7080 9.6106 -264.6868 20.4229 -8.7489 -21.2037 -17.3407 5.3598 -50.7483 8.1160 2.0884 64.7121 -9869.8873 -1111.4780 -1745.2471 -269.0427 24.0618 -196.8083 643.9610 -161.7999 695.8781 -1969.7345 -2088.0121 -538.5878 285.8623 -69.5061 -22.6527 0 -1098.8429167 5.56E-9 4.978E-5 3.5783296,-0.2533256,-3.325004,-0.1601377,0.5263703,7.1452823 C01 [X(C14H10N2O6)] -2.2766064 -0.1877401 0.0693582 @ 0.000065623 0.000036015 -0.000127946 -0.000055266 0.000004793 -0.000003981 -0.000033664 0.000006463 0.000043696 -0.000013280 0.000027633 -0.000008169 0.000017951 0.000028558 0.000020501 0.000030640 0.000010715 0.000019125 -0.000034927 0.000058479 -0.000205776 -0.000136060 -0.000129071 0.000065747 0.000060466 0.000020352 -0.000019903 0.000028433 -0.000009347 0.000013034 0.000018355 0.000001665 -0.000002172 0.000040927 -0.000059694 0.000113067 0.000080966 0.000067590 -0.000063240 -0.000145065 0.000015023 0.000051964 -0.000017269 0.000014109 0.000010793 0.000044490 -0.000013337 0.000011187 -0.000006250 -0.000047490 -0.000031630 -0.000046715 -0.000114011 0.000132267 0.000027772 0.000040450 -0.000030066 0.000047948 0.000001097 0.000023005 -0.000005487 0.000045704 -0.000049997 -0.000010429 -0.000008122 -0.000009384 -0.000009321 0.000015148 -0.000011480 -0.000006690 -0.000001917 0.000014215 0.000025471 -0.000010890 -0.000005450 0.000006201 0.000011917 0.000019403 -0.000013358 0.000006624 -0.000002363 0.000018128 -0.000003766 0.000004007 0.000006747 0.000013360 -0.000013579 0.000003968 0.000009947 0.000037808 0.000014087 -0.000002682 -0.000009539 -0.000004395 -0.000035316 0.000014860 292.1595999999998 AuxInfo=1/0/N:22,21,20,19,17,10,11,15,16,9,13,12,14,18,8,7,2,4,6,3,5,1/E:(6,7)(11,12)(15,16)(18,19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1/rA:32OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s9;s7s11;s8s10;s1;s12s13;;s14s16;s1s2s9;s14;s16;s19s20;s16;s10;s11;s15;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000258337 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H10N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.1595999999998 0 1 AuxInfo=1/0/N:22,21,20,19,17,10,11,15,16,9,13,12,14,18,8,7,2,4,6,3,5,1/E:(6,7)(11,12)(15,16)(18,19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1/rA:32OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s9;s7s11;s8s10;s1;s12s13;;s14s16;s1s2s9;s14;s16;s19s20;s16;s10;s11;s15;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31759.inp" -scrdir="/scratch/" chk=000258337-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 000258337 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000232 0.000066 0.044231 0.016342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.264874e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1624.5374833704 240 568 240 78 78 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 32 32 32 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 0 292.1595999999998 AuxInfo=1/0/N:22,21,20,19,17,10,11,15,16,9,13,12,14,18,8,7,2,4,6,3,5,1/E:(6,7)(11,12)(15,16)(18,19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1/rA:32OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s9;s7s11;s8s10;s1;s12s13;;s14s16;s1s2s9;s14;s16;s19s20;s16;s10;s11;s15;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358807 0.000000 4.814762 6.389138 0.000000 6.383640 4.965539 7.159470 0.000000 6.296797 7.238002 2.282368 6.337176 0.000000 7.183845 6.430667 6.335276 2.282663 4.879954 0.000000 5.053172 6.181745 1.288405 6.111502 1.287596 5.096508 0.000000 6.144960 5.191297 6.111779 1.287522 5.099040 1.288027 4.985466 0.000000 2.372887 2.430170 4.182623 4.187502 4.809633 4.811035 3.791370 3.794605 0.000000 3.675026 2.857643 5.021522 2.772716 5.026769 3.648010 4.295632 2.498929 1.415320 0.000000 2.738894 3.703712 2.768724 5.025461 3.647221 5.027717 2.496886 4.298874 1.414424 2.452497 0.000000 4.146770 4.858535 2.381217 4.779175 2.381376 4.166886 1.492844 3.766365 2.428935 2.802794 1.408087 0.000000 4.802926 4.263410 4.779352 2.381097 4.169706 2.381182 3.766659 1.493355 2.430404 1.406993 2.805520 2.398425 0.000000 1.436464 2.974971 5.953267 7.597917 7.628255 8.565170 6.359532 7.480114 3.766279 4.984114 4.150026 5.556318 6.190398 0.000000 5.034444 5.126064 3.644519 3.643638 2.764061 2.761380 2.493002 2.492497 2.849767 2.468839 2.470878 1.407292 1.407520 6.470759 0.000000 3.796106 4.295428 8.372144 9.260022 10.062911 10.578770 8.797728 9.396038 5.927609 6.930835 6.533953 7.941015 8.263086 2.439968 8.744819 0.000000 2.527620 2.918226 7.282790 7.868976 8.822145 9.157700 7.580558 7.977248 4.528690 5.509757 5.228008 6.625609 6.844915 1.410957 7.362328 1.421080 0.000000 1.392994 1.251433 5.167205 5.083384 6.174767 6.125820 5.051454 4.991182 1.501051 2.493626 2.554572 3.826732 3.787425 2.518420 4.349905 4.477822 3.063207 0.000000 2.371460 4.349728 5.864619 8.753746 7.825131 9.486862 6.538015 8.493757 4.700856 6.041529 4.695599 6.035953 7.110746 1.412287 7.149413 2.851127 2.470853 3.706163 0.000000 4.228198 5.332657 8.308083 10.230562 10.214179 11.340163 8.927525 10.222631 6.557739 7.724636 6.890607 8.283131 8.973478 2.797313 9.258879 1.416562 2.448349 5.231484 2.449356 0.000000 3.678241 5.355364 7.163448 10.006850 9.190539 10.849989 7.906155 9.822940 6.044859 7.344999 6.102673 7.443149 8.469532 2.423976 8.552432 2.461743 2.835184 4.923833 1.408079 1.415264 0.000000 5.067703 4.975585 9.781732 9.852337 11.362898 11.403340 10.119652 10.166335 6.973353 7.790983 7.761753 9.153172 9.176904 3.830931 9.822862 1.518943 2.540854 5.475299 4.370048 2.557696 3.859357 0.000000 4.046994 2.537268 6.092865 2.450081 6.096268 3.992322 5.389577 2.715442 2.182209 1.093956 3.445036 3.896734 2.180203 5.178693 3.456420 6.821269 5.423081 2.688274 6.392987 7.781390 7.599046 7.486947 0.000000 2.406429 4.046926 2.433306 6.096955 3.978514 6.092290 2.701406 5.390377 2.186781 3.447585 1.091630 2.173338 3.897027 3.660650 3.451895 6.100274 4.916996 2.799375 3.914339 6.251506 5.312870 7.446585 4.355931 0.000000 6.100440 6.196590 3.997031 3.993945 2.451030 2.445773 2.719348 2.716961 3.942664 3.460258 3.462417 2.187777 2.187345 7.536399 1.092897 9.830210 8.451916 5.442705 8.157870 10.316016 9.565081 10.915694 4.360176 4.354342 0.000000 2.804465 2.234360 7.603835 7.166420 8.907869 8.655984 7.721923 7.424045 4.303552 5.044563 5.260952 6.602937 6.435362 2.179816 7.143437 2.186014 1.091330 2.807277 3.456503 3.441642 3.926467 2.748379 4.763489 5.175581 8.234354 0.000000 2.535361 4.813827 4.982071 8.770825 7.062016 9.239590 5.787762 8.352998 4.597675 6.002877 4.266186 5.498587 6.904661 2.172266 6.732050 3.944629 3.451515 3.925484 1.093791 3.451983 2.191937 5.463464 6.529694 3.325440 7.674851 4.345298 0.000000 5.323294 6.355288 9.296274 11.284327 11.253769 12.430257 9.966201 11.304770 7.652531 8.808373 7.974471 9.362111 10.066080 3.893094 10.352213 2.175936 3.440471 6.314794 3.438891 1.095785 2.178039 2.763737 8.834287 7.307219 11.406940 4.347854 4.357444 0.000000 4.539897 6.386435 7.416794 10.919978 9.560456 11.626064 8.295676 10.655276 6.860710 8.209851 6.739068 8.012390 9.257122 3.418920 9.209716 3.451711 3.930153 5.857416 2.168811 2.180625 1.094974 4.736761 8.545452 5.842322 10.178652 5.021440 2.525882 2.508109 0.000000 5.289456 4.899865 10.029794 9.628820 11.504038 11.266891 10.287837 10.016541 7.009466 7.716419 7.890754 9.252866 9.107444 4.186401 9.833296 2.178476 2.856890 5.527493 4.878374 3.291859 4.506790 1.105864 7.329694 7.665579 10.919796 2.798868 5.948648 3.536019 5.411611 0.000000 5.950634 6.054470 10.546538 10.950618 12.234915 12.473510 10.973402 11.244736 7.973763 8.847818 8.679272 10.082129 10.223833 4.618793 10.817581 2.179500 3.464511 6.485549 4.886804 2.662477 4.074997 1.103048 8.575727 8.278056 11.908950 3.820705 5.965821 2.406379 4.760197 1.785426 0.000000 5.291428 4.894209 10.043807 9.630121 11.519040 11.274739 10.301428 10.021727 7.013880 7.719618 7.899382 9.263658 9.113709 4.187070 9.843027 2.178390 2.858027 5.527589 4.878144 3.290488 4.505692 1.105870 7.329211 7.675111 10.930879 2.800952 5.948562 3.533708 5.410175 1.778299 1.785532 0.000000 C14H10N2O6 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 0 292.1595999999998 AuxInfo=1/0/N:22,21,20,19,17,10,11,15,16,9,13,12,14,18,8,7,2,4,6,3,5,1/E:(6,7)(11,12)(15,16)(18,19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1/rA:32OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s9;s7s11;s8s10;s1;s12s13;;s14s16;s1s2s9;s14;s16;s19s20;s16;s10;s11;s15;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4736407 0.1281717 0.1009403 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= 11628 NPrTT= 61218 LenC2= 9333 LenP2D= 29789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.10D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 225 225 225 225 226 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1098.18403387671 -1098.18314500283 0.000888873875 -1088.99769696287 9.185448039958 -1097.93915701324 -8.941460050365 -1096.56577878651 1.373378226729 -1098.79388020446 -2.228101417952 -1098.64598400314 0.147896201323 -1098.81766867091 -0.171684667766 -1098.84024350389 -0.022574832989 -1098.84256862059 -0.002325116697 -1098.84282423716 -0.000255616565 -1098.84284957015 -0.000025332996 -1098.84291769895 -0.000068128799 -1098.84292533046 -0.000007631514 -1098.84293391042 -0.000008579951 -1098.84294004286 -0.000006132445 -1098.84294202811 -0.000001985249 -1098.84294469244 -0.000002664334 -1098.84294010821 0.000004584235 -1098.84294457589 -0.000004467682 -1098.84294663691 -0.000002061019 -1098.84294712655 -0.000000489636 -1098.84294713774 -0.000000011197 -1098.84294713791 -0.000000000163 -1098.84294713790 0.000000000003 -1098.84294713793 -0.000000000027 -1098.84294714 26 1.093997212805e+03 -5.817290905593e+03 1.999913262279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652620 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= 680000000 NMat= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.28D-14 1.01D-09 XBig12= 8.89D+02 1.22D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.28D-14 1.01D-09 XBig12= 1.77D+03 1.08D+01. 96 vectors produced by pass 2 Test12= 1.28D-14 1.01D-09 XBig12= 2.83D+00 2.02D-01. 96 vectors produced by pass 3 Test12= 1.28D-14 1.01D-09 XBig12= 3.12D-03 6.52D-03. 84 vectors produced by pass 4 Test12= 1.28D-14 1.01D-09 XBig12= 8.82D-07 1.04D-04. 31 vectors produced by pass 5 Test12= 1.28D-14 1.01D-09 XBig12= 8.52D-11 8.25D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.01D-09 XBig12= 1.58D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 501 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.177 -6.084 228.031 0.071 -0.228 74.540 625.119 -1.335 540.747 0.949 -0.281 112.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2873.200S 2018-02-22T05:43:54.000+01:00 -18.85223 -18.82960 -18.82949 -18.82835 -18.82822 -18.79843 -14.24050 -14.23923 -10.07360 -10.01639 -10.01608 -9.99507 -9.98790 -9.98431 -9.98041 -9.97928 -9.93792 -9.92832 -9.92795 -9.92335 -9.92170 -9.90543 -1.14014 -1.13896 -1.05057 -0.98554 -0.98442 -0.97838 -0.86883 -0.80442 -0.79469 -0.77813 -0.72639 -0.70559 -0.69045 -0.67919 -0.65367 -0.63784 -0.59779 -0.56084 -0.55587 -0.53667 -0.52301 -0.50273 -0.50023 -0.49828 -0.49519 -0.48918 -0.48187 -0.46750 -0.46611 -0.45441 -0.44683 -0.44218 -0.42959 -0.40401 -0.39561 -0.39386 -0.39301 -0.38673 -0.38578 -0.36318 -0.35528 -0.35387 -0.32887 -0.32228 -0.31174 -0.30352 -0.30086 -0.29464 -0.29196 -0.28753 -0.28145 -0.26730 -0.26547 -0.26305 -0.24208 -0.23216 -0.16957 -0.16548 -0.13167 -0.07569 -0.05907 -0.05488 -0.03011 0.01086 0.03659 0.05023 0.05608 0.07867 0.08188 0.08969 0.10336 0.10585 0.11114 0.11630 0.12105 0.12663 0.13267 0.13584 0.14418 0.15095 0.15753 0.16871 0.17365 0.17782 0.18140 0.19822 0.20755 0.21117 0.21911 0.22843 0.23178 0.23689 0.24206 0.24348 0.25368 0.25820 0.26907 0.27525 0.27815 0.28082 0.28531 0.29168 0.29644 0.30463 0.31664 0.32218 0.33386 0.34033 0.34146 0.34610 0.35015 0.35657 0.35775 0.36242 0.37498 0.38027 0.38268 0.39473 0.39850 0.40022 0.40783 0.41861 0.42386 0.43691 0.45315 0.46784 0.47167 0.48117 0.49683 0.50732 0.51181 0.51235 0.51314 0.52521 0.53006 0.53023 0.55080 0.56184 0.58549 0.59362 0.60577 0.61373 0.62442 0.63272 0.63611 0.64290 0.65897 0.66550 0.67289 0.69275 0.69631 0.71049 0.71297 0.72801 0.74982 0.76687 0.78693 0.79773 0.79864 0.79992 0.84338 0.86199 0.88745 0.89378 0.90489 0.93271 0.93699 0.95917 0.97238 0.98615 1.01064 1.01227 1.04450 1.05191 1.05389 1.07214 1.08152 1.08288 1.13081 1.15127 1.19088 1.23264 1.23833 1.27445 1.28535 1.31775 1.33900 1.38497 1.40192 1.44271 1.52300 1.54003 1.65834 1.71121 1.72514 1.75055 22.20569 22.28101 22.45717 22.50509 22.52212 22.53471 22.55742 22.61216 22.63032 22.63634 22.64192 22.67613 22.72179 22.76139 31.30106 31.32964 41.41881 41.42424 41.48354 41.51792 41.52163 41.54043 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 O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.313174 -0.220598 -0.185686 -0.180493 -0.180652 -0.181589 0.021481 0.023326 0.290400 -0.480152 -0.461583 0.439093 0.431074 0.404497 -0.489816 0.467293 -0.447625 0.165383 -0.416493 -0.434509 -0.182023 -0.801186 0.329742 0.326541 0.341186 0.302427 0.259309 0.238971 0.235097 0.237351 0.224887 0.237520 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 O O O O O O N N C C C C C C C C C C C C C C -0.313174 -0.220598 -0.185686 -0.180493 -0.180652 -0.181589 0.021481 0.023326 0.290400 -0.150410 -0.135042 0.439093 0.431074 0.404497 -0.148629 0.467293 -0.145198 0.165383 -0.157183 -0.195537 0.053074 -0.101428 0.00000 -2.27893501e+00 1.67858150e-01 1.20269725e-03 3.18177069e+02 -6.08371690e+00 2.28030639e+02 7.14286564e-02 -2.28338264e-01 7.45402758e+01 -2.4898 -0.0001 0.0006 0.0009 6.6208 8.2902 19.6271 27.8744 32.9123 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4226 27.8673 32.8907 50.3902 50.4818 51.2931 68.8736 113.3249 128.4028 151.9028 189.3307 197.5245 197.6613 211.0884 263.2498 288.4911 315.0590 333.0154 352.7789 391.4460 438.4104 453.5068 465.8821 471.9231 505.9539 513.3957 550.4273 560.4387 600.3006 633.0560 683.6898 691.9096 698.2161 699.3108 718.2121 724.5133 735.3000 760.4901 793.5260 858.5285 868.7170 896.1042 919.3578 927.5094 973.6793 978.9655 983.1282 985.7999 987.8401 991.8118 1003.1223 1052.1210 1067.3772 1084.8192 1094.7271 1108.4615 1134.7438 1176.1326 1204.9767 1206.9115 1232.3619 1238.9555 1255.0060 1302.7257 1380.8405 1381.3266 1384.3738 1401.6206 1405.5676 1424.5053 1436.6436 1460.3553 1470.3534 1475.3807 1481.2916 1587.0216 1594.5695 1608.4596 1616.9744 1627.8206 2982.3396 3061.8499 3091.6216 3134.3217 3153.8323 3174.4132 3179.9755 3192.2468 3194.4089 3203.3238 4.3261 6.9441 1.0548 7.3774 15.4563 15.2403 9.2099 9.5126 8.4553 7.2987 4.7423 7.5818 5.3627 3.1107 5.4745 5.6514 9.3438 11.7312 8.6703 3.8949 2.8832 8.0610 5.6670 5.5302 8.9607 5.1347 7.6459 3.8819 5.4625 6.6710 12.2311 2.2564 2.8281 10.6817 7.2539 9.0831 6.1586 13.1678 1.4210 7.6599 10.5768 1.2962 4.1811 1.3695 1.4318 1.5921 1.3550 5.7723 6.0566 1.4121 1.5724 1.5611 1.5434 1.7149 1.4836 2.6090 2.5439 1.1142 9.8367 13.8787 1.3076 3.0939 6.9360 1.2964 7.5829 9.1914 10.1642 1.2694 5.2964 2.5561 5.7390 4.2022 1.0449 1.6452 1.5256 8.2728 6.1782 6.5693 8.2565 11.3033 1.0374 1.0977 1.0990 1.0878 1.0928 1.0984 1.0926 1.0928 1.0928 1.0926 0.0010 0.0032 0.0007 0.0110 0.0232 0.0236 0.0257 0.0720 0.0821 0.0992 0.1002 0.1743 0.1234 0.0817 0.2235 0.2771 0.5465 0.7665 0.6358 0.3516 0.3265 0.9768 0.7247 0.7257 1.3515 0.7974 1.3648 0.7184 1.1598 1.5752 3.3685 0.6364 0.8123 3.0777 2.2046 2.8092 1.9618 4.4870 0.5272 3.3265 4.7028 0.6132 2.0821 0.6941 0.7998 0.8990 0.7716 3.3051 3.4822 0.8184 0.9322 1.0182 1.0360 1.1891 1.0476 1.8887 1.9300 0.9081 8.4150 11.9110 1.1700 2.7981 6.4365 1.2963 8.5187 10.3330 11.4771 1.4694 6.1651 3.0560 6.9788 5.2801 1.3310 2.1100 1.9723 12.2764 9.2555 10.0137 12.7190 17.6470 5.4365 6.0632 6.1889 6.2961 6.4043 6.5213 6.5099 6.5613 6.5700 6.6059 0.0002 0.1428 0.4771 0.0082 0.0015 0.0002 0.6703 10.7104 3.6772 1.3769 0.0119 1.2633 0.3246 1.7300 0.1391 0.8175 4.9667 0.2704 4.6729 0.5625 6.1362 7.0162 0.0028 0.0146 3.2326 3.7365 4.4037 0.0238 1.0437 1.8057 43.2256 15.6877 48.3171 34.8437 5.4259 0.0015 11.3989 2.3225 57.7801 0.1980 19.0730 2.2938 30.4904 14.5360 13.7570 26.3798 2.7759 6.4157 0.0687 6.3384 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