Gaussian 09 GINC-KIMIK2020 CBGUSER 000290160 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.24169999999987 0 1 AuxInfo=1/0/N:20,17,18,19,13,14,15,16,11,12,9,10,5,6,7,8,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:31SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1;s2s4s6;s1s3s4;s6;s9;s5;s5;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29111.inp" -scrdir="/scratch/" chk=000290160.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290160 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 14 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 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 4 4 5 5 6 6 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 6 8 7 8 5 7 8 11 12 7 9 10 21 15 16 13 22 14 23 17 24 17 25 18 26 19 27 28 20 29 20 30 31 1.7518 1.8108 1.2059 1.1923 1.455 1.446 1.4238 1.4044 1.4051 1.4852 1.3368 1.4703 1.1034 1.4057 1.4038 1.3968 1.0914 1.3964 1.091 1.3983 1.09 1.3986 1.09 1.3963 1.0895 1.3977 1.0907 1.0883 1.3994 1.0896 1.3982 1.0898 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 7 4 4 11 1 1 7 2 2 4 1 1 3 6 6 10 9 9 15 5 5 13 5 5 14 11 11 17 12 12 17 10 10 18 10 10 19 13 13 14 15 15 20 16 16 20 18 18 19 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 7 8 8 11 12 12 7 9 9 4 6 6 3 4 4 10 21 21 15 16 16 13 22 22 14 23 23 17 24 24 17 25 25 18 26 26 19 27 27 14 28 28 20 29 29 20 30 30 19 31 31 94.0239 122.0127 121.4924 116.4948 119.7398 119.3729 120.8869 110.706 124.9371 124.3498 122.7137 126.6853 110.6004 123.2228 108.1501 128.626 124.7273 119.8529 115.4173 118.9768 121.0824 119.9321 119.0687 120.8476 120.0733 119.0937 120.9116 119.9877 120.5546 119.4388 120.0066 120.5245 119.4698 120.0057 119.8631 120.1512 119.9824 119.8108 120.3303 119.8549 119.8706 120.0741 120.0554 120.1649 119.8637 119.9713 120.2267 119.7553 120.0179 119.9969 119.9766 120.0265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 7 7 8 8 5 5 8 8 5 5 7 7 4 4 12 12 4 4 11 11 1 1 9 9 1 1 7 7 6 6 21 21 9 9 16 16 9 9 15 15 5 5 22 22 5 5 23 23 11 11 24 24 12 12 25 25 10 10 26 26 10 10 27 27 15 15 29 29 16 16 30 30 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 6 6 8 8 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 3 4 11 12 11 12 2 6 2 6 1 3 1 3 13 22 13 22 14 23 14 23 2 4 2 4 10 21 10 21 15 16 15 16 18 26 18 26 19 27 19 27 17 24 17 24 17 25 17 25 14 28 14 28 13 28 13 28 20 29 20 29 20 30 20 30 19 31 19 31 18 31 18 31 1.5068 -179.4287 178.5728 -1.0801 -35.3017 144.9025 144.8331 -34.9627 1.132 -179.1305 -178.9964 0.7411 -179.7679 0.6038 0.3598 -179.2685 179.998 1.1757 -0.2094 -179.0316 179.7038 0.6667 -0.0896 -179.1267 178.1949 -1.5298 -0.8763 179.3991 1.1589 -178.2478 -179.901 0.6924 -127.6246 53.4463 51.8057 -127.1235 -179.7763 0.8744 -0.8345 179.8162 179.2814 0.0141 0.3624 -178.9049 0.3338 -179.6921 179.1654 -0.8606 0.2687 -179.7458 179.3148 -0.6996 -0.1592 179.8371 179.8669 -0.1368 -0.1471 179.8566 179.8674 -0.1288 0.6894 -179.4052 -179.9602 -0.0548 0.2563 -179.9018 179.5271 -0.6309 -0.0718 179.8692 -179.9771 -0.0361 -0.4037 179.6553 179.7548 -0.1862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55067 LenC2= 9033 LenP2D= 28884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.74D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00406 0.00836 0.00922 0.01135 0.01189 0.01700 0.01776 0.01861 0.01893 0.02052 0.02059 0.02076 0.02076 0.02088 0.02099 0.02106 0.02108 0.02109 0.02112 0.02117 0.02119 0.02122 0.02124 0.02131 0.02159 0.02899 0.03864 0.04948 0.15322 0.15742 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16015 0.16032 0.16104 0.21265 0.21987 0.22005 0.22006 0.22337 0.23161 0.23660 0.23753 0.24341 0.24988 0.25013 0.25028 0.25196 0.26042 0.27088 0.30957 0.33183 0.33386 0.33861 0.34690 0.34799 0.34813 0.34814 0.34840 0.34860 0.34866 0.34879 0.34984 0.35180 0.37623 0.37909 0.40224 0.41312 0.41528 0.41677 0.41939 0.44179 0.45205 0.45373 0.45736 0.45885 0.45938 0.46137 0.46948 0.48497 0.62561 0.85547 1.04311 RFO step: Lambda=-2.75741529D-07. 1 2 0.00107128 0.00000048 0.00000024 0.00000011 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 D71 D72 D73 D74 D75 D76 3.44001 3.54857 2.37702 2.34666 2.74452 2.71534 2.66678 2.67192 2.67195 2.81361 2.59340 2.75990 2.08078 2.70123 2.69965 2.66703 2.06474 2.66657 2.06612 2.67155 2.06947 2.67169 2.06938 2.65953 2.07267 2.66183 2.06744 2.06987 2.67463 2.06952 2.67534 2.06987 2.07006 1.58094 2.12683 2.10975 2.04660 2.08709 2.08756 2.10853 1.94360 2.24419 2.09537 2.15243 2.18745 1.94329 2.14465 1.91027 2.22825 2.29984 1.96589 2.01745 2.04475 2.17818 2.06025 2.08194 2.09833 2.10282 2.08330 2.09885 2.10098 2.10183 2.08414 2.09721 2.10062 2.08492 2.09764 2.11620 2.07595 2.09103 2.10469 2.10572 2.07278 2.09011 2.09659 2.09649 2.09309 2.09345 2.09664 2.10382 2.08724 2.09212 2.08832 2.09826 2.09661 0.00339 -3.13031 -3.13607 0.00357 -0.82404 2.31552 2.31449 -0.82913 0.00411 -3.13142 -3.13452 0.01313 3.13421 -0.00946 -0.01032 3.12920 3.13529 0.00831 -0.00425 -3.13123 3.13945 0.00877 -0.00420 -3.13488 3.13827 -0.00953 -0.01045 3.12494 0.00180 3.13943 -3.13130 0.00632 3.12942 -0.01065 -0.00812 3.13501 -3.13842 0.00163 0.00175 -3.14139 3.13846 -0.00393 -0.00159 3.13920 0.00835 -3.13687 3.13529 -0.00993 0.00864 -3.13634 3.13930 -0.00568 -0.00399 3.13716 3.14126 -0.00078 -0.00460 3.13744 3.14040 -0.00074 -0.00068 3.14071 -3.14071 0.00068 0.00036 -3.14137 -3.14044 0.00101 -0.00059 3.14157 3.14120 0.00018 0.00075 -3.14141 -3.14070 0.00032 -0.00005 -0.00010 0.00001 -0.00009 0.00003 0.00000 0.00005 0.00000 0.00001 0.00003 -0.00012 -0.00005 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00013 0.00011 0.00000 0.00003 -0.00003 -0.00006 0.00001 0.00006 -0.00020 0.00011 0.00009 0.00010 -0.00014 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00008 -0.00007 -0.00012 0.00009 0.00005 0.00007 -0.00001 -0.00001 0.00000 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00006 0.00002 -0.00006 0.00004 0.00005 -0.00025 0.00020 0.00003 0.00006 -0.00009 0.00005 -0.00004 -0.00001 -0.00027 0.00022 0.00005 0.00015 -0.00017 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00009 0.00010 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 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-0.00009 -0.00011 0.00042 -0.00034 0.00019 0.00024 0.00052 -0.00030 -0.00002 0.00010 0.00018 -0.00015 -0.00008 -0.00024 -0.00016 0.00004 0.00012 0.00002 0.00001 -0.00008 -0.00009 -0.00006 -0.00003 -0.00004 -0.00001 -0.00010 0.00004 -0.00009 0.00005 0.00012 -0.00002 0.00009 -0.00005 0.00015 0.00007 0.00008 -0.00001 0.00007 0.00002 -0.00001 -0.00006 -0.00004 -0.00014 0.00005 -0.00005 -0.00007 0.00003 -0.00002 0.00008 3.43980 3.54819 2.37698 2.34657 2.74456 2.71539 2.66690 2.67194 2.67198 2.81371 2.59327 2.75990 2.08079 2.70126 2.69962 2.66703 2.06474 2.66658 2.06611 2.67156 2.06946 2.67169 2.06938 2.65960 2.07265 2.66186 2.06749 2.06986 2.67463 2.06952 2.67537 2.06987 2.07007 1.58103 2.12673 2.10987 2.04658 2.08707 2.08763 2.10848 1.94362 2.24392 2.09562 2.15244 2.18755 1.94318 2.14444 1.91029 2.22845 2.29936 1.96622 2.01760 2.04498 2.17791 2.06030 2.08197 2.09834 2.10278 2.08331 2.09893 2.10090 2.10184 2.08410 2.09724 2.10065 2.08488 2.09766 2.11616 2.07600 2.09103 2.10467 2.10563 2.07288 2.09008 2.09661 2.09650 2.09309 2.09348 2.09662 2.10381 2.08727 2.09210 2.08834 2.09825 2.09660 0.00349 -3.13043 -3.13593 0.00368 -0.82314 2.31632 2.31511 -0.82862 0.00369 -3.13130 -3.13467 0.01352 3.13416 -0.00954 -0.01063 3.12886 3.13523 0.00835 -0.00420 -3.13109 3.13953 0.00883 -0.00423 -3.13492 3.13855 -0.00981 -0.00998 3.12485 0.00169 3.13985 -3.13164 0.00651 3.12966 -0.01012 -0.00841 3.13499 -3.13831 0.00181 0.00160 -3.14147 3.13823 -0.00409 -0.00154 3.13932 0.00837 -3.13686 3.13521 -0.01002 0.00858 -3.13638 3.13926 -0.00569 -0.00409 3.13720 3.14117 -0.00073 -0.00448 3.13742 3.14050 -0.00079 -0.00053 3.14078 -3.14064 0.00067 0.00043 -3.14135 -3.14045 0.00095 -0.00063 3.14143 3.14125 0.00013 0.00068 -3.14138 -3.14072 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000034 0.003373 0.001071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.356712e-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 4 4 5 5 6 6 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 6 8 7 8 5 7 8 11 12 7 9 10 21 15 16 13 22 14 23 17 24 17 25 18 26 19 27 28 20 29 20 30 31 1.8204 1.8778 1.2579 1.2418 1.4523 1.4369 1.4112 1.4139 1.4139 1.4889 1.3724 1.4605 1.1011 1.4294 1.4286 1.4113 1.0926 1.4111 1.0933 1.4137 1.0951 1.4138 1.0951 1.4074 1.0968 1.4086 1.094 1.0953 1.4154 1.0951 1.4157 1.0953 1.0954 -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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 5 5 7 4 4 11 1 1 7 2 2 4 1 1 3 6 6 10 9 9 15 5 5 13 5 5 14 11 11 17 12 12 17 10 10 18 10 10 19 13 13 14 15 15 20 16 16 20 18 18 19 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 7 8 8 11 12 12 7 9 9 4 6 6 3 4 4 10 21 21 15 16 16 13 22 22 14 23 23 17 24 24 17 25 25 18 26 26 19 27 27 14 28 28 20 29 29 20 30 30 19 31 31 90.5812 121.8585 120.8797 117.2616 119.5816 119.6086 120.8097 111.3599 128.5827 120.0559 123.325 125.3317 111.3424 122.8796 109.4507 127.6696 131.7709 112.6372 115.5916 117.1558 124.8008 118.0434 119.2862 120.2255 120.4829 119.3645 120.2551 120.3775 120.4259 119.4125 120.1612 120.3565 119.457 120.1862 121.2495 118.9433 119.8072 120.5898 120.6487 118.7615 119.7544 120.1255 120.12 119.9255 119.9456 120.1289 120.5401 119.5902 119.8697 119.6517 120.2215 120.1268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 7 7 8 8 5 5 8 8 5 5 7 7 4 4 12 12 4 4 11 11 1 1 9 9 1 1 7 7 6 6 21 21 9 9 16 16 9 9 15 15 5 5 22 22 5 5 23 23 11 11 24 24 12 12 25 25 10 10 26 26 10 10 27 27 15 15 29 29 16 16 30 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 6 6 8 8 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 3 4 11 12 11 12 2 6 2 6 1 3 1 3 13 22 13 22 14 23 14 23 2 4 2 4 10 21 10 21 15 16 15 16 18 26 18 26 19 27 19 27 17 24 17 24 17 25 17 25 14 28 14 28 13 28 13 28 20 29 20 29 20 30 20 30 19 31 19 31 18 31 18 0.1942 -179.3536 -179.6836 0.2043 -47.214 132.6698 132.6104 -47.5058 0.2357 -179.4173 -179.5948 0.7522 179.5767 -0.5421 -0.591 179.2901 179.6387 0.4762 -0.2437 -179.4062 179.877 0.5023 -0.2407 -179.6154 179.8096 -0.5458 -0.5988 179.0459 0.1032 179.8759 -179.4103 0.3624 179.3024 -0.61 -0.4651 179.6226 -179.818 0.0933 0.1005 -179.9882 179.8207 -0.2254 -0.0909 179.863 0.4786 -179.7292 179.6389 -0.5689 0.4949 -179.6993 179.8688 -0.3254 -0.2284 179.746 179.9809 -0.0447 -0.2638 179.7618 179.9319 -0.0425 -0.0391 179.9496 -179.9496 0.0391 0.0209 -179.9873 -179.9339 0.0579 -0.0338 179.9989 179.9775 0.0102 0.0429 -179.9898 -179.9489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.24169999999987 AuxInfo=1/0/N:20,17,18,19,13,14,15,16,11,12,9,10,5,6,7,8,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:31SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1;s2s4s6;s1s3s4;s6;s9;s5;s5;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.843024 0.000000 2.658274 4.652619 0.000000 2.629148 2.330217 2.359630 0.000000 4.039899 2.877440 2.944370 1.454973 0.000000 1.751770 2.408343 3.771685 2.409956 3.793597 0.000000 2.667268 1.205935 3.586966 1.445974 2.537386 1.485199 0.000000 1.810830 3.564707 1.192269 1.423753 2.511630 2.606338 2.440238 0.000000 2.745531 2.963130 5.071068 3.686535 4.996048 1.336812 2.496682 3.926292 0.000000 3.185846 4.432638 5.806479 4.886824 6.280913 2.487603 3.873210 4.782957 1.470283 0.000000 5.038742 2.826861 4.220139 2.473136 1.404363 4.434096 3.010888 3.710039 5.452641 6.842770 0.000000 4.708087 4.156437 2.900851 2.469131 1.405064 4.824135 3.732441 2.979362 6.083327 7.272481 2.443835 0.000000 6.347316 4.083877 5.158823 3.746697 2.414397 5.815020 4.377287 4.871434 6.825241 8.227929 1.396775 2.804324 0.000000 6.089989 5.088334 4.158164 3.744040 2.414976 6.115251 4.897782 4.345071 7.334970 8.585749 2.805006 1.396386 2.420674 0.000000 4.289032 5.273964 6.889005 5.942853 7.300333 3.585205 4.866163 5.878993 2.477972 1.405723 7.698012 8.393092 9.081914 9.672737 0.000000 3.256352 5.281513 5.827376 5.335402 6.757294 3.133743 4.560322 4.957828 2.502689 1.403781 7.540727 7.537292 8.902668 8.900450 2.432270 0.000000 6.796136 5.063806 5.138688 4.245026 2.790061 6.535791 5.162116 5.131614 7.658376 9.010283 2.427377 2.426934 1.398340 1.398640 9.983110 9.512866 0.000000 5.188881 6.640395 7.821112 7.150424 8.550028 4.798615 6.164343 6.908120 3.761622 2.424918 9.027224 9.572492 10.418380 10.889792 1.396260 2.801474 11.275170 0.000000 4.383123 6.647439 6.914214 6.659944 8.096760 4.475382 5.929171 6.151700 3.778440 2.423838 8.897143 8.838649 10.266217 10.216490 2.800064 1.397698 10.866075 2.422761 0.000000 5.229922 7.231922 7.834150 7.461413 8.903048 5.160493 6.614904 7.027706 4.269544 2.799466 9.563962 9.772768 10.955946 11.137092 2.423149 2.424059 11.677870 1.399431 1.398177 0.000000 3.751397 2.725185 5.861173 4.129283 5.255828 2.114927 2.737360 4.677475 1.103366 2.184428 5.465069 6.438360 6.781082 7.581420 2.807097 3.317540 7.733700 4.144577 4.503468 4.836065 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-0.00139 -0.06186 -0.02142 0.00311 -0.00691 0.00081 0.00163 -0.00136 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74107 1.22729 0.97867 1.00555 1.08733 0.88884 1.79421 1.79384 1.80873 0.21046 0.21083 0.20883 0.65763 0.65156 0.83630 0.42572 0.36496 0.87556 1.13244 0.85921 0.97512 0.83460 1.30191 1.09294 1.01745 0.39386 0.20290 0.35163 1.13245 0.85919 0.97832 0.82563 1.24132 1.13346 1.03672 0.32272 0.22590 0.34896 1.15923 0.83094 0.82109 0.75803 0.96869 0.96683 1.13974 0.20237 0.05104 0.46173 1.17436 0.81409 0.76379 0.30003 0.78109 0.92462 0.87665 -0.12439 -0.04166 0.03853 1.17430 0.81385 0.74667 0.61528 0.93822 0.86226 0.84921 0.09963 -0.15460 0.30640 1.17447 0.81392 0.79412 0.14392 0.90064 0.86068 0.75937 0.10309 0.05069 0.14157 1.17442 0.81416 0.78829 0.36267 0.89682 0.86979 0.77915 0.13273 0.10661 0.18607 1.17435 0.81393 0.75165 0.56813 0.92434 0.95422 0.73864 0.02547 0.11343 0.19804 1.17432 0.81393 0.75655 0.40106 0.90025 0.84115 0.88166 -0.10530 0.05090 -0.08213 1.17434 0.81405 0.75498 0.53364 0.93913 0.87443 0.81964 0.06679 0.15803 0.20839 1.17434 0.81406 0.75404 0.53653 0.92674 0.88766 0.82043 0.04979 0.18688 0.20406 1.17438 0.81411 0.75582 0.52152 0.91953 0.87802 0.82540 -0.00553 0.16709 0.18047 1.17438 0.81412 0.75596 0.51924 0.92529 0.87189 0.82568 0.03664 0.12062 0.18373 1.17437 0.81402 0.75357 0.54386 0.90918 0.83694 0.87912 0.06322 0.22746 0.18869 1.17437 0.81400 0.75429 0.53985 0.92629 0.81686 0.88168 0.11312 0.17362 0.18185 1.17439 0.81414 0.75658 0.52266 0.94497 0.85932 0.81619 0.14793 0.06794 0.13864 1.17439 0.81412 0.75661 0.51215 0.91747 0.82311 0.88008 0.07131 0.13863 0.13488 1.17439 0.81412 0.75678 0.51054 0.91027 0.82897 0.88125 0.00087 0.21096 0.13904 1.17440 0.81414 0.75724 0.52280 0.93270 0.82069 0.86380 0.14862 0.15346 0.04627 0.50409 0.22276 0.51144 0.21278 0.51249 0.21547 0.51792 0.24781 0.51787 0.24749 0.51804 0.23237 0.51655 0.21995 0.51878 0.24563 0.51827 0.24590 0.51799 0.24502 0.51818 0.24390 1.9001 -1.1185 -0.0120 2.2049 -93.7256 -131.2205 -118.0777 2.5460 -2.2365 8.4169 20.6157 -16.8792 -3.7364 2.5460 -2.2365 8.4169 -6.3734 -46.3526 -3.7672 4.7005 -8.1079 -7.3780 4.1507 -8.9304 -4.5985 0.3085 -7908.3301 -1169.3713 -394.8849 160.8489 -90.7222 -1.8202 -110.5471 64.6200 -106.8550 -1738.1867 -1594.8278 -224.8601 151.0730 33.6178 -18.6828 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 0 270.24169999999987 AuxInfo=1/0/N:20,17,18,19,13,14,15,16,11,12,9,10,5,6,7,8,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:31SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1;s2s4s6;s1s3s4;s6;s9;s5;s5;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.961993 0.000000 2.756834 4.729197 0.000000 2.698622 2.373360 2.382306 0.000000 4.103878 2.900279 2.927365 1.452336 0.000000 1.820373 2.442378 3.847692 2.416342 3.795117 0.000000 2.739514 1.257867 3.620418 1.436894 2.525257 1.488900 0.000000 1.877824 3.607245 1.241800 1.411197 2.490893 2.628559 2.431824 0.000000 2.883254 2.908198 5.204395 3.696864 4.982278 1.372368 2.479312 3.996234 0.000000 3.496502 4.357902 6.147569 5.001727 6.357203 2.585875 3.899822 5.027894 1.460477 0.000000 5.086219 2.967546 4.110619 2.477076 1.413920 4.469054 3.069792 3.641257 5.471438 6.896828 0.000000 4.799626 4.087305 3.010176 2.477430 1.413937 4.805374 3.674052 3.038642 6.037884 7.354305 2.458926 0.000000 6.415109 4.182929 5.070236 3.765556 2.437895 5.855486 4.427865 4.832031 6.838690 8.277516 1.411333 2.828562 0.000000 6.190722 5.039149 4.228495 3.766201 2.438673 6.116035 4.866256 4.396487 7.299628 8.662249 2.830123 1.411088 2.445669 0.000000 4.912992 5.059210 7.516777 6.162818 7.429202 3.798938 4.907827 6.360041 2.466154 1.429429 7.818655 8.474644 9.156657 9.722533 0.000000 3.321112 5.395888 6.076169 5.483523 6.921358 3.193545 4.669829 5.129867 2.560358 1.428596 7.626161 7.799138 9.026718 9.173350 2.450362 0.000000 6.887894 5.082198 5.122992 4.271315 2.818981 6.561990 5.174827 5.141179 7.648747 9.073288 2.451802 2.450806 1.413721 1.413799 10.030887 9.724149 0.000000 5.880648 6.461548 8.589181 7.442749 8.756520 5.037103 6.249746 7.493282 3.774938 2.472078 9.187684 9.768173 10.539452 11.048932 1.407364 2.831749 11.401745 0.000000 4.632436 6.726221 7.361421 6.889717 8.329258 4.595033 6.062683 6.481167 3.832869 2.464357 9.023545 9.187950 10.426114 10.568752 2.817865 1.408582 11.132531 2.447474 0.000000 5.769547 7.188259 8.526027 7.760670 9.158672 5.363918 6.743645 7.549806 4.313106 2.854987 9.730813 10.091390 11.120303 11.437070 2.443628 2.452557 11.908622 1.415351 1.415730 0.000000 3.813578 2.465287 5.834500 3.962515 5.041445 2.063747 2.556450 4.593954 1.101099 2.175934 5.309653 6.164096 6.604626 7.308880 2.603494 3.501796 7.502733 4.010270 4.639930 4.849555 0.000000 5.030401 2.577318 4.560103 2.699832 2.179074 4.180293 2.857193 3.895986 5.013897 6.415943 1.092614 3.447463 2.179488 3.922709 7.240489 7.233808 3.443675 8.604922 8.598068 9.215158 4.760892 0.000000 4.503269 4.546895 2.623692 2.701211 2.180012 4.797816 3.924801 2.834631 6.059898 7.262885 3.448356 1.093346 3.921895 2.178750 8.450672 7.554767 3.442930 9.674496 8.902458 9.880435 6.330953 4.348870 0.000000 7.241019 4.697175 6.036735 4.644335 3.428911 6.548016 5.121958 5.752652 7.416373 8.850810 2.170065 3.923669 1.095115 3.439879 9.629103 9.680508 2.180278 11.016045 11.060261 11.675691 7.073805 2.503449 5.017000 0.000000 6.884560 6.008654 4.745401 4.644991 3.429694 6.958423 5.785993 5.093262 8.160143 9.482712 3.925185 2.170290 3.439993 1.095071 10.569459 9.922292 2.180578 11.870440 11.298129 12.207451 8.213467 5.017768 2.502538 4.348066 0.000000 5.427388 4.714336 7.852895 6.209503 7.344282 4.013776 4.840558 6.641908 2.648672 2.182594 7.582832 8.436645 8.856103 9.596932 1.096808 3.443564 9.787816 2.172156 3.914672 3.437097 2.306888 6.951678 8.521924 9.244311 10.476855 0.000000 2.515989 5.368631 5.211721 4.983155 6.435027 2.965360 4.436044 4.390120 2.831625 2.198025 7.258552 7.218110 8.648069 8.614300 3.452416 1.094044 9.253560 3.925544 2.159637 3.433833 3.907587 6.971014 6.896567 9.371029 9.315203 4.362192 0.000000 7.976267 6.073184 6.115597 5.366642 3.914308 7.647342 6.244475 6.211166 8.710757 10.143789 3.443416 3.442607 2.180070 2.180082 11.070517 10.815456 1.095327 12.450144 12.223705 12.985114 8.519089 4.348343 4.347591 2.513685 2.514063 10.786780 10.348781 0.000000 6.926852 7.135200 9.607815 8.334600 9.595493 5.960355 7.071703 8.483508 4.638226 3.461112 9.941429 10.633116 11.259875 11.874724 2.172268 3.926892 12.163985 1.095145 3.441841 2.181425 4.673556 9.311771 10.582656 11.674626 12.711693 2.499241 5.020680 13.189609 0.000000 4.970350 7.560730 7.588001 7.445938 8.898061 5.291290 6.779871 6.848057 4.724752 3.453344 9.674559 9.674832 11.074817 11.075179 3.913192 2.169689 11.716715 3.440198 1.095327 2.179129 5.616824 9.304233 9.305302 11.752564 11.752824 5.009999 2.475871 12.811956 4.347782 0.000000 6.758369 8.279069 9.506861 8.834751 10.240851 6.447172 7.836715 8.571761 5.408359 3.950413 10.820925 11.156468 12.212434 12.510636 3.437350 3.443502 12.998424 2.182654 2.181979 1.095430 5.921261 10.297366 10.915311 12.763230 13.266618 4.343146 4.332666 14.076454 2.516435 2.511048 0.000000 0.9589229 0.1380251 0.1233463 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= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 10731 NPrTT= 55067 LenC2= 8942 LenP2D= 28526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.27D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 214 214 214 214 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1217.97437870421 -1217.53319875750 0.441179946716 -1218.14600460632 -0.612805848826 -1218.38005627145 -0.234051665129 -1218.39289006071 -0.012833789259 -1218.41181813590 -0.018928075185 -1218.41271367684 -0.000895540945 -1218.41281823315 -0.000104556304 -1218.41283889361 -0.000020660460 -1218.41284005245 -0.000001158847 -1218.41284637409 -0.000006321636 -1218.41284594025 0.000000433844 -1218.41284669450 -0.000000754259 -1218.41284681817 -0.000000123670 -1218.41284686320 -0.000000045021 -1218.41284686509 -0.000000001892 -1218.41284686522 -0.000000000132 -1218.41284686521 0.000000000007 -1218.41284686520 0.000000000008 -1218.41284687 19 1.214431742300e+03 -5.867641123378e+03 1.929391807883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.47550816e-01 -4.40038594e-01 -4.73096146e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 8 7 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 0.026864038 0.036808099 0.000757021 -0.013658168 -0.073549418 -0.002119428 -0.041636577 0.070961024 0.003005587 -0.004462356 0.000374469 0.000403247 0.015757371 0.003635076 0.000037636 -0.024042520 -0.006314286 0.002868641 0.007626253 0.061630128 0.002573078 0.024599773 -0.073222943 -0.003873880 0.019717158 -0.022477073 -0.001549200 -0.009462282 -0.005652750 -0.001030834 0.006477740 -0.005815089 -0.006329030 0.004536258 0.006495965 0.005124773 -0.003863353 -0.007493680 -0.004852993 -0.006172898 0.006132192 0.005142366 0.001304536 -0.006077937 -0.003780146 -0.002442243 0.006084676 0.006418403 -0.010490545 -0.001709600 0.000206584 0.006577665 -0.003441282 -0.008289460 0.002225599 0.007108554 0.008277423 0.010876439 0.003799797 -0.000354297 -0.005922157 0.003368976 -0.002413845 -0.000524640 0.001066368 -0.000059680 0.000436566 -0.000289368 0.000402101 -0.001184973 -0.002715832 -0.002011279 -0.001952264 0.002233577 0.001975380 -0.002009440 -0.002842402 -0.002591027 -0.002161536 0.000295605 0.001913431 -0.004815167 -0.000770787 0.000067211 0.002546951 -0.001086521 -0.002922919 0.001272071 0.002162645 0.002915757 0.003982703 0.001301815 0.000089381 0.073549418 0.017176837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1218.43587389535 -1218.43606828932 -0.000194393976 -1218.43606756078 0.000000728545 -1218.43606894295 -0.000001382177 -1218.43614695086 -0.000078007902 -1218.43614697568 -0.000000024823 -1218.43614709734 -0.000000121659 -1218.43614725752 -0.000000160180 -1218.43614729814 -0.000000040624 -1218.43614729876 -0.000000000617 -1218.43614729885 -0.000000000091 -1218.43614729888 -0.000000000031 -1218.43614730 12 1.213329029916e+03 -5.813372630703e+03 1.902898398601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.130319 -18.786600 -18.771698 -14.085171 -10.053311 -10.038846 -9.966621 -9.965718 -9.943464 -9.942388 -9.928286 -9.927872 -9.927226 -9.925864 -9.925654 -9.920007 -9.919532 -9.917317 -9.917119 -9.916708 -7.731909 -5.754096 -5.750206 -5.741988 -1.004596 -0.981955 -0.902061 -0.806123 -0.795099 -0.772086 -0.726567 -0.695904 -0.689174 -0.688004 -0.677984 -0.628305 -0.593463 -0.580022 -0.565242 -0.557013 -0.529084 -0.511285 -0.483010 -0.472166 -0.449449 -0.442346 -0.440290 -0.430130 -0.409405 -0.404553 -0.401992 -0.400633 -0.393760 -0.389910 -0.383826 -0.375889 -0.370776 -0.353867 -0.343373 -0.340015 -0.329204 -0.323514 -0.319092 -0.318216 -0.306746 -0.275778 -0.263285 -0.262476 -0.246698 -0.236910 -0.233351 -0.226710 -0.213080 -0.122237 -0.065599 -0.056318 -0.051901 -0.046535 -0.035863 -0.019822 0.013192 0.023353 0.081622 0.086871 0.088201 0.088955 0.107387 0.116724 0.120101 0.124526 0.125676 0.133504 0.141313 0.147877 0.151721 0.157333 0.162935 0.176666 0.197199 0.202174 0.210525 0.214035 0.218440 0.224239 0.228318 0.242434 0.250520 0.251552 0.265415 0.272764 0.276303 0.280560 0.283947 0.287497 0.296481 0.310165 0.312659 0.318628 0.326749 0.333640 0.338122 0.342914 0.343767 0.353869 0.355419 0.357497 0.359805 0.370606 0.375828 0.378622 0.383291 0.390783 0.391031 0.398217 0.399516 0.410229 0.418552 0.424648 0.427913 0.432308 0.434651 0.442715 0.455913 0.459757 0.473348 0.479160 0.486840 0.494785 0.508242 0.514835 0.542987 0.558547 0.572997 0.581217 0.583693 0.592340 0.610775 0.614602 0.615303 0.624227 0.632438 0.648118 0.652431 0.672990 0.680411 0.698657 0.706719 0.736646 0.747250 0.763510 0.781634 0.795198 0.826275 0.853973 0.869660 0.892198 0.898526 0.905988 0.910236 0.917515 0.925299 0.948840 0.960892 0.979311 0.981486 0.999950 1.024748 1.035023 1.046088 1.059824 1.096765 1.109994 1.126850 1.149972 1.176638 1.187994 1.239886 1.270859 1.316958 1.325145 1.408401 1.444537 1.460752 1.486890 1.649199 1.674515 5.085784 5.131986 5.286571 7.508318 22.248387 22.317079 22.385847 22.434504 22.505649 22.521425 22.534311 22.548749 22.576739 22.620342 22.638918 22.661123 22.668064 22.750907 22.759236 22.764919 31.490768 41.510450 41.531132 191.784136 121.095621 29.116562 29.116917 22.044318 15.957027 15.956400 15.952783 15.956690 15.953692 15.954684 15.955996 15.954439 15.954381 15.955547 15.955626 15.954516 15.954602 15.955864 15.955707 15.956290 18.392028 17.453445 17.458648 17.471827 2.458201 2.594459 2.251184 1.568921 1.550597 1.695755 1.701665 1.609516 1.619244 1.747590 2.009168 1.844879 1.730215 1.534375 1.468316 1.532619 1.492066 1.431500 1.301250 1.277608 1.383641 1.322094 1.589177 1.453035 1.608420 1.966173 1.576432 1.498741 1.324283 1.733952 1.361625 1.765324 1.571563 1.073940 1.719853 1.112508 1.459877 1.625956 1.362384 1.401790 1.343883 1.871894 1.438589 2.269635 1.144164 1.848854 1.831974 1.498267 1.653753 1.745656 1.835898 1.395117 1.770466 1.426071 2.197823 1.927338 2.555274 1.943246 1.459972 1.659131 1.361539 1.672788 1.778593 1.460226 1.563023 1.207658 1.255643 1.190586 1.322470 1.992071 1.417582 1.463581 1.745353 1.947276 1.267202 1.163320 1.543725 1.088783 1.315869 1.149145 1.332916 1.479394 1.363067 1.332496 1.429679 1.544238 1.422534 1.483819 1.593481 1.854317 1.424200 1.381694 1.585641 2.196240 1.771686 1.486961 1.594456 1.562763 1.850154 1.698983 1.591231 1.895871 1.584463 1.570954 1.694857 1.544582 1.736784 2.053441 2.020882 1.737847 1.714846 1.847833 2.287364 1.944655 2.161531 1.997076 2.060977 2.532695 1.688781 1.733795 2.079039 2.155301 2.096377 2.195355 2.047417 2.497981 2.007035 2.790523 2.481020 2.376118 2.199051 2.371948 2.708473 2.628825 3.036931 1.997917 2.247681 2.190474 2.032229 2.286840 2.397698 2.651668 2.863942 2.552377 2.455494 2.642127 2.489766 2.558644 2.695383 2.610090 2.838673 2.730907 2.896364 2.980647 2.865274 2.781797 2.943880 2.960410 2.973823 2.886868 2.902624 2.961791 2.963578 3.068365 3.034410 2.993946 2.941522 2.638130 2.655342 2.964203 2.578268 2.781209 2.627560 2.752328 2.707941 2.751913 3.161808 3.740977 2.882603 3.206022 5.106129 5.152064 13.837909 13.883532 13.864073 29.841144 57.409831 57.408412 57.399103 57.406138 57.405730 57.407743 57.405374 57.406026 57.398133 57.392654 57.393826 57.396393 57.397248 57.392670 57.381492 57.387000 80.072789 105.844664 105.844390 495.389040 1.213329029916D+03 PT3002.200S 2018-04-12T15:39:36.000+02:00 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 S O O N 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 0.232634 -0.162055 -0.104677 -0.359696 0.492895 -0.251214 0.257536 -0.110709 -0.262200 0.367616 -0.343422 -0.354524 -0.230799 -0.227553 -0.390433 -0.375933 -0.242741 -0.222750 -0.227185 -0.234112 0.273154 0.275776 0.272039 0.234277 0.234638 0.249591 0.263501 0.235599 0.235834 0.236993 0.237920 0.00000 -10.03885 -9.96662 -9.96572 -9.94346 -9.94239 -9.92829 -9.92787 -9.92723 -9.92586 -9.92565 -9.92001 -9.91953 -9.91732 -9.91712 -9.91671 -7.73191 -5.75410 -5.75021 -5.74199 -1.00460 -0.98196 -0.90206 -0.80612 -0.79510 -0.77209 -0.72657 -0.69590 -0.68917 -0.68800 -0.67798 -0.62830 -0.59346 -0.58002 -0.56524 -0.55701 -0.52908 -0.51129 -0.48301 -0.47217 -0.44945 -0.44235 -0.44029 -0.43013 -0.40941 -0.40455 -0.40199 -0.40063 -0.39376 -0.38991 -0.38383 -0.37589 -0.37078 -0.35387 -0.34337 -0.34001 -0.32920 -0.32351 -0.31909 -0.31822 -0.30675 -0.27578 -0.26328 -0.26248 -0.24670 -0.23691 -0.23335 -0.22671 -0.21308 -0.12224 -0.06560 -0.05632 -0.05190 -0.04653 -0.03586 -0.01982 0.01319 0.02335 0.08162 0.08687 0.08820 0.08895 0.10739 0.11672 0.12010 0.12453 0.12568 0.13350 0.14131 0.14788 0.15172 0.15733 0.16294 0.17667 0.19720 0.20217 0.21052 0.21404 0.21844 0.22424 0.22832 0.24243 0.25052 0.25155 0.26541 0.27276 0.27630 0.28056 0.28395 0.28750 0.29648 0.31016 0.31266 0.31863 0.32675 0.33364 0.33812 0.34291 0.34377 0.35387 0.35542 0.35750 0.35980 0.37061 0.37583 0.37862 0.38329 0.39078 0.39103 0.39822 0.39952 0.41023 0.41855 0.42465 0.42791 0.43231 0.43465 0.44272 0.45591 0.45976 0.47335 0.47916 0.48684 0.49479 0.50824 0.51483 0.54299 0.55855 0.57300 0.58122 0.58369 0.59234 0.61078 0.61460 0.61530 0.62423 0.63244 0.64812 0.65243 0.67299 0.68041 0.69866 0.70672 0.73665 0.74725 0.76351 0.78163 0.79520 0.82628 0.85397 0.86966 0.89220 0.89853 0.90599 0.91024 0.91751 0.92530 0.94884 0.96089 0.97931 0.98149 0.99995 1.02475 1.03502 1.04609 1.05982 1.09677 1.10999 1.12685 1.14997 1.17664 1.18799 1.23989 1.27086 1.31696 1.32514 1.40840 1.44454 1.46075 1.48689 1.64920 1.67452 5.08578 5.13199 5.28657 7.50832 22.24839 22.31708 22.38585 22.43450 22.50565 22.52143 22.53431 22.54875 22.57674 22.62034 22.63892 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74110 1.22724 0.97938 1.00538 1.09225 0.89066 1.79236 1.79437 1.80755 0.21121 0.21105 0.20938 0.62612 0.65332 0.81621 0.45856 0.46027 0.85821 1.13254 0.85913 0.97821 0.85848 1.30569 1.04031 1.02503 0.42020 0.22498 0.35698 1.13256 0.85910 0.98291 0.85016 1.19894 1.12674 1.04224 0.31461 0.27259 0.35676 1.15921 0.83095 0.82152 0.75239 0.97449 0.97834 1.12940 0.18695 0.06391 0.42767 1.17437 0.81410 0.76264 0.31437 0.78080 0.86740 0.92675 -0.13146 0.12378 -0.12923 1.17436 0.81382 0.73245 0.73041 0.92650 0.82665 0.84428 0.09015 -0.08632 0.26379 1.17453 0.81398 0.79235 0.17656 0.88413 0.84502 0.76040 0.11209 0.03231 0.15005 1.17455 0.81416 0.78566 0.40630 0.87080 0.84359 0.76951 0.12511 0.11436 0.18672 1.17439 0.81388 0.75470 0.58360 0.92043 0.93658 0.74635 -0.04050 0.10288 0.19413 1.17436 0.81393 0.75745 0.41505 0.90417 0.91069 0.78983 -0.12641 -0.28075 0.17280 1.17438 0.81405 0.75665 0.53781 0.92793 0.79710 0.88964 0.08096 0.18931 0.17367 1.17438 0.81406 0.75581 0.53787 0.91489 0.80780 0.89330 0.05829 0.21228 0.17641 1.17441 0.81414 0.75605 0.52884 0.90523 0.79916 0.90148 -0.00419 0.22467 0.11745 1.17441 0.81415 0.75622 0.52661 0.91313 0.79331 0.89930 0.04667 0.18430 0.10736 1.17441 0.81400 0.75548 0.55950 0.92629 0.91789 0.75732 0.07240 0.16948 0.23822 1.17439 0.81398 0.75418 0.56791 0.93275 0.91436 0.75981 0.08218 0.11809 0.23057 1.17443 0.81416 0.75679 0.53698 0.93406 0.78847 0.87815 0.14350 0.18582 0.02546 1.17441 0.81413 0.75452 0.53836 0.92684 0.91664 0.76452 0.04967 0.07234 0.22662 1.17441 0.81410 0.75540 0.53492 0.91656 0.92549 0.76291 -0.00349 0.13092 0.23213 1.17444 0.81414 0.75868 0.53613 0.94371 0.89918 0.75062 0.14184 -0.00566 0.21676 0.50593 0.23254 0.51254 0.22396 0.51262 0.22659 0.51514 0.25290 0.51513 0.25244 0.51510 0.24807 0.51590 0.24077 0.51529 0.25181 0.51528 0.24991 0.51501 0.25089 0.51498 0.24870 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 S O O N 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 0.165373 -0.201545 -0.136599 -0.324828 0.496481 -0.316096 0.258591 -0.090748 -0.186427 0.468887 -0.341502 -0.345099 -0.217241 -0.215478 -0.384989 -0.348214 -0.237809 -0.238064 -0.243357 -0.229837 0.261528 0.263504 0.260794 0.231951 0.232432 0.236833 0.243327 0.232901 0.234813 0.234099 0.236318 0.00000 9.26201420e-01 -5.10262082e-01 -1.39383460e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3542 -1.2970 -0.3543 2.7110 -87.8870 -130.7148 -121.2001 4.0556 -0.5728 2.8152 25.3803 -17.4475 -7.9328 4.0556 -0.5728 2.8152 33.0068 -71.4919 -26.5252 51.4694 -50.4049 -5.0428 -38.5760 -19.9261 -18.8208 3.0271 -7932.1557 -1246.9724 -412.4589 141.5906 24.3408 20.0623 -203.7673 88.0953 -179.7739 -1778.8027 -1715.9193 -271.3481 71.3494 53.0210 6.1683 0 -1218.4361473 9.745E-9 2.467E-5 18.8695954,-12.9717625,-5.8978329,3.0152201,-0.4258577,2.0930098 C01 [X(C16H11N1O2S1)] 0.9262014 -0.5102621 -0.1393835 @ -0.000053376 -0.000033018 -0.000010157 -0.000015765 -0.000017287 0.000024292 0.000093945 -0.000035748 -0.000019650 0.000034667 -0.000014540 0.000019284 -0.000015571 -0.000014477 -0.000004869 0.000094097 -0.000007110 0.000021491 -0.000032096 0.000015507 -0.000080818 0.000016439 0.000071450 0.000032278 -0.000059351 0.000052180 0.000037752 -0.000015744 0.000022479 -0.000008736 -0.000004188 0.000000560 0.000002489 0.000007923 0.000005113 0.000004158 -0.000000472 -0.000003832 0.000001372 -0.000005650 -0.000008762 0.000000064 -0.000014194 -0.000023380 -0.000005694 -0.000026727 -0.000010501 -0.000002851 -0.000009769 0.000011349 0.000001138 0.000032674 -0.000000389 -0.000003196 -0.000000227 0.000006779 0.000005153 0.000006487 -0.000014076 -0.000008047 0.000005616 -0.000012574 -0.000015152 -0.000000361 -0.000004814 0.000001267 -0.000011861 -0.000001461 0.000001959 0.000004457 0.000003159 0.000001328 0.000004203 0.000001189 0.000002883 0.000004135 0.000003682 0.000000874 -0.000046630 0.000008558 0.000002308 0.000002887 0.000001242 0.000005216 0.000000878 0.000004291 -0.000000653 0.000003811 -0.000003312 -0.000004386 -0.000000238 -0.000002258 -0.000001099 270.24169999999987 AuxInfo=1/0/N:20,17,18,19,13,14,15,16,11,12,9,10,5,6,7,8,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:31SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1;s2s4s6;s1s3s4;s6;s9;s5;s5;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000290160 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H11NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.24169999999987 0 1 AuxInfo=1/0/N:20,17,18,19,13,14,15,16,11,12,9,10,5,6,7,8,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:31SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1;s2s4s6;s1s3s4;s6;s9;s5;s5;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29786.inp" -scrdir="/scratch/" chk=000290160-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290160 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 14 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 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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| 0.000118 0.000036 0.050892 0.014671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.263740e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1478.7090501661 230 536 230 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24169999999987 AuxInfo=1/0/N:20,17,18,19,13,14,15,16,11,12,9,10,5,6,7,8,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:31SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1;s2s4s6;s1s3s4;s6;s9;s5;s5;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.961994 0.000000 2.756834 4.729197 0.000000 2.698622 2.373360 2.382306 0.000000 4.103878 2.900279 2.927365 1.452336 0.000000 1.820373 2.442378 3.847692 2.416341 3.795117 0.000000 2.739514 1.257867 3.620419 1.436893 2.525257 1.488900 0.000000 1.877823 3.607244 1.241800 1.411197 2.490893 2.628559 2.431824 0.000000 2.883254 2.908197 5.204395 3.696864 4.982278 1.372368 2.479312 3.996234 0.000000 3.496502 4.357902 6.147569 5.001727 6.357203 2.585875 3.899822 5.027893 1.460477 0.000000 5.086219 2.967546 4.110619 2.477076 1.413920 4.469054 3.069792 3.641257 5.471438 6.896828 0.000000 4.799626 4.087305 3.010175 2.477430 1.413936 4.805373 3.674052 3.038642 6.037883 7.354304 2.458926 0.000000 6.415109 4.182929 5.070235 3.765556 2.437895 5.855486 4.427865 4.832031 6.838690 8.277515 1.411333 2.828562 0.000000 6.190722 5.039148 4.228495 3.766201 2.438672 6.116035 4.866257 4.396486 7.299628 8.662248 2.830123 1.411089 2.445669 0.000000 4.912992 5.059210 7.516777 6.162817 7.429202 3.798938 4.907826 6.360041 2.466154 1.429429 7.818654 8.474644 9.156656 9.722532 0.000000 3.321112 5.395888 6.076169 5.483522 6.921358 3.193545 4.669828 5.129866 2.560359 1.428596 7.626161 7.799138 9.026717 9.173349 2.450363 0.000000 6.887893 5.082198 5.122991 4.271315 2.818981 6.561989 5.174827 5.141179 7.648746 9.073287 2.451802 2.450807 1.413721 1.413799 10.030886 9.724149 0.000000 5.880649 6.461549 8.589181 7.442749 8.756521 5.037104 6.249746 7.493282 3.774939 2.472078 9.187684 9.768173 10.539452 11.048932 1.407365 2.831750 11.401745 0.000000 4.632436 6.726221 7.361421 6.889716 8.329258 4.595033 6.062682 6.481166 3.832869 2.464357 9.023545 9.187949 10.426113 10.568751 2.817866 1.408582 11.132531 2.447474 0.000000 5.769547 7.188260 8.526028 7.760670 9.158673 5.363918 6.743644 7.549805 4.313106 2.854987 9.730813 10.091390 11.120303 11.437069 2.443628 2.452557 11.908621 1.415351 1.415730 0.000000 3.813579 2.465287 5.834500 3.962514 5.041445 2.063748 2.556449 4.593954 1.101099 2.175934 5.309653 6.164096 6.604626 7.308880 2.603493 3.501797 7.502733 4.010271 4.639930 4.849555 0.000000 5.030402 2.577319 4.560103 2.699833 2.179075 4.180294 2.857193 3.895986 5.013897 6.415944 1.092614 3.447463 2.179487 3.922709 7.240489 7.233808 3.443674 8.604923 8.598069 9.215159 4.760893 0.000000 4.503268 4.546894 2.623692 2.701211 2.180011 4.797815 3.924801 2.834631 6.059897 7.262885 3.448355 1.093345 3.921895 2.178750 8.450672 7.554766 3.442930 9.674496 8.902457 9.880434 6.330953 4.348869 0.000000 7.241020 4.697174 6.036735 4.644335 3.428911 6.548015 5.121958 5.752652 7.416372 8.850810 2.170065 3.923670 1.095115 3.439879 9.629102 9.680508 2.180278 11.016045 11.060261 11.675690 7.073804 2.503448 5.017000 0.000000 6.884559 6.008654 4.745401 4.644991 3.429693 6.958423 5.785993 5.093262 8.160143 9.482712 3.925185 2.170291 3.439993 1.095071 10.569459 9.922292 2.180578 11.870440 11.298129 12.207451 8.213467 5.017767 2.502538 4.348066 0.000000 5.427388 4.714337 7.852896 6.209503 7.344283 4.013777 4.840558 6.641908 2.648673 2.182595 7.582833 8.436645 8.856103 9.596932 1.096808 3.443564 9.787816 2.172156 3.914672 3.437097 2.306888 6.951679 8.521924 9.244311 10.476855 0.000000 2.515989 5.368631 5.211721 4.983154 6.435027 2.965360 4.436043 4.390119 2.831625 2.198024 7.258551 7.218110 8.648069 8.614300 3.452416 1.094043 9.253560 3.925543 2.159637 3.433833 3.907587 6.971014 6.896566 9.371029 9.315203 4.362192 0.000000 7.976267 6.073184 6.115598 5.366643 3.914309 7.647342 6.244476 6.211167 8.710757 10.143789 3.443416 3.442608 2.180071 2.180082 11.070517 10.815456 1.095328 12.450145 12.223705 12.985115 8.519089 4.348343 4.347592 2.513685 2.514063 10.786781 10.348781 0.000000 6.926852 7.135200 9.607815 8.334599 9.595493 5.960355 7.071702 8.483507 4.638226 3.461112 9.941429 10.633116 11.259874 11.874723 2.172268 3.926892 12.163984 1.095145 3.441841 2.181424 4.673556 9.311771 10.582655 11.674626 12.711693 2.499241 5.020679 13.189609 0.000000 4.970350 7.560731 7.588001 7.445938 8.898062 5.291290 6.779871 6.848057 4.724752 3.453344 9.674559 9.674831 11.074817 11.075179 3.913193 2.169689 11.716715 3.440198 1.095327 2.179129 5.616824 9.304234 9.305302 11.752564 11.752824 5.009999 2.475871 12.811956 4.347782 0.000000 6.758370 8.279069 9.506862 8.834751 10.240852 6.447173 7.836715 8.571761 5.408360 3.950413 10.820926 11.156468 12.212434 12.510636 3.437350 3.443503 12.998424 2.182654 2.181980 1.095431 5.921262 10.297367 10.915311 12.763230 13.266619 4.343145 4.332666 14.076454 2.516435 2.511049 0.000000 C16H11NO2S 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 0 270.24169999999987 AuxInfo=1/0/N:20,17,18,19,13,14,15,16,11,12,9,10,5,6,7,8,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:31SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1;s2s4s6;s1s3s4;s6;s9;s5;s5;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9589229 0.1380251 0.1233463 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= 10731 NPrTT= 55067 LenC2= 8942 LenP2D= 28526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.27D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 214 214 214 215 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1217.98135731405 -1217.09746974535 0.883887568699 -1217.94600553510 -0.848535789746 -1218.37055723973 -0.424551704634 -1218.35682887139 0.013728368335 -1218.42393991900 -0.067111047611 -1218.43467977044 -0.010739851431 -1218.43577583636 -0.001096065928 -1218.43604840781 -0.000272571446 -1218.43607029303 -0.000021885221 -1218.43616351871 -0.000093225685 -1218.43616208687 0.000001431845 -1218.43616387695 -0.000001790080 -1218.43616391927 -0.000000042315 -1218.43616399274 -0.000000073478 -1218.43616399840 -0.000000005658 -1218.43616399857 -0.000000000171 -1218.43616399858 -0.000000000009 -1218.43616399859 -0.000000000011 -1218.43616400 19 1.213328919977e+03 -5.813372202470e+03 1.902898068328e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035437. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.19D-14 1.04D-09 XBig12= 1.34D+03 2.88D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.19D-14 1.04D-09 XBig12= 3.11D+02 5.03D+00. 93 vectors produced by pass 2 Test12= 1.19D-14 1.04D-09 XBig12= 1.29D+00 1.42D-01. 93 vectors produced by pass 3 Test12= 1.19D-14 1.04D-09 XBig12= 1.66D-03 3.92D-03. 83 vectors produced by pass 4 Test12= 1.19D-14 1.04D-09 XBig12= 3.72D-07 5.58D-05. 22 vectors produced by pass 5 Test12= 1.19D-14 1.04D-09 XBig12= 3.04D-11 4.81D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.04D-09 XBig12= 4.34D-15 7.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 480 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 410.971 -10.078 193.034 -1.752 7.336 94.006 760.746 -45.872 467.913 -3.690 17.865 161.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2133.100S 2018-04-12T15:48:56.000+02:00 -88.13033 -18.78661 -18.77170 -14.08517 -10.05332 -10.03884 -9.96663 -9.96572 -9.94347 -9.94239 -9.92828 -9.92787 -9.92722 -9.92586 -9.92565 -9.92001 -9.91953 -9.91732 -9.91712 -9.91671 -7.73192 -5.75411 -5.75022 -5.74200 -1.00460 -0.98196 -0.90206 -0.80612 -0.79510 -0.77209 -0.72657 -0.69591 -0.68917 -0.68800 -0.67799 -0.62831 -0.59347 -0.58002 -0.56524 -0.55701 -0.52908 -0.51129 -0.48301 -0.47217 -0.44945 -0.44235 -0.44029 -0.43013 -0.40941 -0.40456 -0.40199 -0.40063 -0.39376 -0.38991 -0.38383 -0.37589 -0.37078 -0.35386 -0.34338 -0.34002 -0.32920 -0.32352 -0.31909 -0.31822 -0.30675 -0.27578 -0.26329 -0.26248 -0.24670 -0.23691 -0.23335 -0.22671 -0.21308 -0.12224 -0.06560 -0.05632 -0.05190 -0.04653 -0.03587 -0.01982 0.01318 0.02335 0.08162 0.08687 0.08820 0.08896 0.10738 0.11672 0.12009 0.12452 0.12568 0.13350 0.14131 0.14787 0.15171 0.15733 0.16293 0.17666 0.19717 0.20214 0.21049 0.21404 0.21843 0.22419 0.22831 0.24244 0.25052 0.25156 0.26542 0.27275 0.27631 0.28051 0.28392 0.28750 0.29645 0.31013 0.31263 0.31861 0.32674 0.33363 0.33811 0.34291 0.34376 0.35390 0.35541 0.35750 0.35981 0.37060 0.37583 0.37862 0.38329 0.39078 0.39102 0.39820 0.39952 0.41024 0.41855 0.42462 0.42791 0.43231 0.43464 0.44272 0.45593 0.45976 0.47334 0.47915 0.48684 0.49476 0.50825 0.51481 0.54297 0.55855 0.57299 0.58121 0.58370 0.59234 0.61077 0.61460 0.61530 0.62419 0.63240 0.64807 0.65246 0.67299 0.68040 0.69865 0.70672 0.73664 0.74724 0.76351 0.78163 0.79521 0.82627 0.85395 0.86964 0.89218 0.89853 0.90600 0.91023 0.91749 0.92530 0.94886 0.96087 0.97933 0.98144 0.99993 1.02473 1.03501 1.04599 1.05981 1.09676 1.10998 1.12685 1.14993 1.17664 1.18796 1.23989 1.27086 1.31696 1.32513 1.40838 1.44450 1.46077 1.48687 1.64917 1.67451 5.08578 5.13198 5.28657 7.50830 22.24839 22.31708 22.38583 22.43450 22.50565 22.52142 22.53431 22.54875 22.57674 22.62034 22.63892 22.66112 22.66806 22.75091 22.75923 22.76492 31.49077 41.51044 41.53113 191.78412 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 S O O N 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 0.165568 -0.201580 -0.136549 -0.324744 0.496504 -0.316330 0.258672 -0.090889 -0.186294 0.468859 -0.341468 -0.345153 -0.217303 -0.215439 -0.384956 -0.348245 -0.237800 -0.238075 -0.243331 -0.229842 0.261467 0.263459 0.260810 0.231984 0.232403 0.236810 0.243351 0.232891 0.234823 0.234080 0.236318 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 S O O N C C C C C C C C C C C C C C C C 0.165568 -0.201580 -0.136549 -0.324744 0.496504 -0.316330 0.258672 -0.090889 0.075173 0.468859 -0.078010 -0.084343 0.014681 0.016964 -0.148145 -0.104894 -0.004909 -0.003253 -0.009250 0.006476 0.00000 9.30141424e-01 -5.15327964e-01 8.44667889e-02 4.10971300e+02 -1.00775872e+01 1.93034024e+02 -1.75246396e+00 7.33585451e+00 9.40060594e+01 -5.7736 -2.0791 -0.0017 -0.0015 -0.0013 3.0201 27.8234 32.8015 52.8562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8223 32.7776 52.8551 60.6598 80.9975 107.4621 112.2279 165.1221 201.8340 251.0854 257.1036 273.1170 288.6343 377.7129 382.0438 400.1021 405.2586 437.9873 461.7527 502.8409 531.0290 536.1152 568.2008 606.2068 609.7614 613.6771 620.2278 658.8099 689.5545 691.9130 717.6814 730.3758 770.8825 776.0053 788.5646 838.3556 841.2607 869.4167 913.9501 917.9024 952.3575 971.1486 980.5677 987.0872 990.7630 995.0721 1001.7263 1018.6635 1027.2731 1035.5850 1080.0446 1095.8338 1116.6430 1155.1436 1175.4841 1177.0521 1192.1462 1201.2230 1246.7999 1301.4220 1310.0045 1324.8634 1347.4664 1385.9705 1389.5852 1439.2326 1443.1522 1483.0632 1484.9053 1577.0016 1589.6767 1601.0566 1608.5519 1610.7912 1628.7072 1680.4898 3090.9048 3126.9098 3134.5623 3135.4759 3147.2192 3147.8514 3159.0663 3162.2373 3171.4194 3176.6566 3184.5624 6.0952 3.9668 4.6172 5.8745 10.4251 6.6478 6.8444 7.3177 6.7674 5.7034 5.2181 6.0234 8.2982 8.4233 8.8930 2.9625 2.8224 5.1892 14.8525 3.8178 2.8412 7.1643 12.5218 6.9948 7.2526 6.9826 8.8446 7.0108 1.6811 2.1192 4.4987 4.1634 2.5248 2.0223 4.5431 1.2562 1.2721 4.9528 1.3534 1.4277 1.5169 1.3961 1.4050 6.0684 6.0698 1.3256 1.3428 4.1279 2.2393 2.6924 2.0291 1.6907 3.7118 3.7097 1.0497 1.0661 1.1379 1.1236 2.7723 5.0054 1.8999 1.3123 1.2901 9.9052 5.4215 2.2878 2.2835 2.2671 2.2523 5.5581 8.7218 6.8529 6.0995 6.4516 8.5233 12.9119 1.0871 1.0870 1.0855 1.0872 1.0901 1.0917 1.0956 1.0953 1.1012 1.0968 1.0981 0.0028 0.0025 0.0076 0.0127 0.0403 0.0452 0.0508 0.1176 0.1624 0.2119 0.2032 0.2647 0.4073 0.7080 0.7648 0.2794 0.2731 0.5865 1.8658 0.5688 0.4721 1.2132 2.3819 1.5145 1.5888 1.5493 2.0046 1.7928 0.4710 0.5978 1.3652 1.3086 0.8840 0.7175 1.6645 0.5202 0.5304 2.2058 0.6661 0.7087 0.8106 0.7758 0.7959 3.4837 3.5104 0.7733 0.7939 2.5237 1.3923 1.7012 1.3946 1.1962 2.7268 2.9165 0.8546 0.8702 0.9528 0.9552 2.5392 4.9949 1.9210 1.3572 1.3801 11.2104 6.1679 2.7921 2.8021 2.9379 2.9260 8.1440 12.9859 10.3499 9.2985 9.8627 13.3212 21.4838 6.1192 6.2619 6.2841 6.2976 6.3615 6.3737 6.4422 6.4530 6.5259 6.5208 6.5611 0.9007 0.2720 0.5145 0.7566 0.9022 0.1132 0.9661 1.9546 1.3493 1.8654 2.1682 5.6460 10.2036 1.9851 1.2966 0.0012 0.8696 0.5767 10.0688 4.7502 24.4936 63.0162 21.0570 5.9626 3.7130 19.5370 0.8175 14.8934 53.0992 38.8858 5.9077 44.6192 10.4966 69.8454 57.9048 0.2037 0.0063 2.5165 0.5289 2.5867 16.7381 0.0205 1.8056 2.0117 2.2737 0.2036 0.1905 9.6621 4.0050 2.6098 14.1471 14.2082 78.8701 292.3208 0.0415 2.4757 0.6616 5.8161 8.7979 471.9451 32.9239 5.0489 11.0607 1.4493 8.8031 22.2538 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