Gaussian 09 GINC-KIMIK2025 CBGUSER 000271845 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,9,10,6,5,8,7,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,18.1,19.1/rA:31OO1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s1s4;s3s4s5;s6;s7;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2965.inp" -scrdir="/scratch/" chk=000271845.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 000271845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 5 5 6 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 5 7 6 8 7 8 6 8 21 9 10 11 12 13 14 15 22 16 23 17 24 18 25 19 26 19 27 20 28 20 29 30 31 1.455 1.4062 1.2048 1.1949 1.3188 1.4308 1.5341 1.5731 1.1077 1.4888 1.4573 1.4019 1.4044 1.4072 1.4074 1.3971 1.0958 1.3966 1.0922 1.3962 1.0948 1.3948 1.0937 1.3991 1.0898 1.3991 1.0892 1.399 1.09 1.4004 1.0898 1.0901 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 7 1 1 1 6 6 8 2 2 5 1 1 4 3 3 4 6 6 11 7 7 13 9 9 15 9 9 16 10 10 17 10 10 18 11 11 19 12 12 19 13 13 20 14 14 20 15 15 16 17 17 18 1 4 5 5 5 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 7 8 6 8 21 8 21 21 5 9 9 4 10 10 4 5 5 11 12 12 13 14 14 15 22 22 16 23 23 17 24 24 18 25 25 19 26 26 19 27 27 20 28 28 20 29 29 16 30 30 18 31 31 107.267 109.606 107.5939 103.4427 105.8319 113.5647 113.2191 112.269 120.8327 124.1055 115.0329 114.2779 115.1495 130.5614 128.4391 126.2853 105.2704 121.8366 118.05 120.0971 119.4019 120.2453 120.3503 119.7255 120.6289 119.6323 119.9021 119.6926 120.4043 119.503 119.8385 120.6583 119.5972 119.6716 120.7305 120.1721 119.7674 120.06 119.9595 119.9433 120.0957 120.1404 119.7926 120.0668 120.0759 119.9057 120.0182 120.1324 119.9293 119.9376 120.3323 119.8595 119.8081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 7 7 7 5 5 8 8 7 7 1 1 8 8 21 21 1 1 6 6 21 21 2 2 5 5 1 1 4 4 6 6 12 12 6 6 11 11 7 7 14 14 7 7 13 13 9 9 22 22 9 9 23 23 10 10 24 24 10 10 25 25 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 29 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 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 17 17 17 17 18 18 18 18 5 5 5 7 7 7 7 8 8 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 6 8 21 4 10 1 10 3 5 2 9 2 9 2 9 3 4 3 4 3 4 11 12 11 12 13 14 13 14 15 22 15 22 16 23 16 23 17 24 17 24 18 25 18 25 19 26 19 26 19 27 19 27 20 28 20 28 20 29 20 29 16 30 16 30 15 30 15 30 18 31 18 31 17 31 17 31 -116.8528 3.6122 121.8267 -3.5124 177.5776 1.6187 -179.68 -178.382 0.8175 25.4705 -152.6511 -88.3814 93.4969 142.0516 -36.0701 176.4746 -2.7475 -67.2102 113.5676 62.8347 -116.3875 141.1427 -37.3926 -40.8052 140.6595 172.0499 -8.5118 -6.6422 172.7961 -179.2966 -0.6312 -0.7907 177.8748 179.8254 0.1871 1.2636 -178.3747 179.7989 -0.0317 0.3612 -179.4695 -179.7647 -0.0689 -0.3317 179.3641 -0.1202 179.6296 -178.7991 0.9508 -0.8224 179.629 178.8132 -0.7354 -0.1732 179.9953 179.656 -0.1754 0.1138 179.9175 -179.5787 0.2249 0.561 -179.7533 -179.1881 0.4976 -0.0868 -179.7725 179.4611 -0.2247 -0.0428 -179.9129 179.7882 -0.0819 0.0729 179.943 -179.7305 0.1396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 186 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= 10153 NPrTT= 53103 LenC2= 8607 LenP2D= 28091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.21D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00442 0.00603 0.01277 0.01320 0.01653 0.01798 0.01850 0.01985 0.02010 0.02056 0.02061 0.02075 0.02082 0.02092 0.02100 0.02102 0.02105 0.02109 0.02110 0.02114 0.02120 0.02122 0.02127 0.02159 0.03740 0.03870 0.05754 0.07044 0.08767 0.15433 0.15883 0.15985 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16177 0.21599 0.21989 0.22000 0.22001 0.22047 0.22841 0.23474 0.23597 0.24598 0.24981 0.25017 0.25042 0.25351 0.25498 0.28760 0.31785 0.32877 0.33969 0.34265 0.34392 0.34560 0.34715 0.34800 0.34817 0.34839 0.34843 0.34906 0.36156 0.37277 0.37682 0.39502 0.41124 0.41579 0.41692 0.42142 0.42641 0.44802 0.45183 0.45588 0.45728 0.45841 0.45993 0.46254 0.48571 0.58250 0.76795 1.04301 RFO step: Lambda=-2.10079427D-07. 1 2 3 0.00153178 0.00000112 0.00000000 0.00000111 0.00000093 0.00000093 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 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.78537 2.66504 2.38103 2.35976 2.51460 2.68772 2.93495 2.98587 2.08085 2.81920 2.75797 2.68758 2.68912 2.68833 2.68678 2.66575 2.06895 2.65923 2.06929 2.66035 2.06821 2.66231 2.06716 2.67272 2.06926 2.67768 2.06964 2.67712 2.06901 2.67586 2.06914 2.07067 2.07052 1.84279 1.87446 1.90882 1.79502 1.89370 1.97244 1.94761 1.93861 2.08617 2.14684 2.05018 2.03435 2.03871 2.21000 2.22548 2.19027 1.86744 2.13984 2.05618 2.08710 2.07584 2.10757 2.09975 2.09285 2.10558 2.08312 2.09891 2.06627 2.11801 2.08870 2.07274 2.12174 2.08702 2.08430 2.11182 2.09821 2.09034 2.09460 2.09354 2.09457 2.09507 2.09534 2.09265 2.09520 2.09679 2.09213 2.09426 2.09561 2.09359 2.09397 2.09876 2.09241 2.09201 -1.97292 0.12748 2.18216 -0.09293 3.06488 0.00460 3.12816 -3.06105 0.08043 0.37167 -2.76833 -1.61650 1.52669 2.46703 -0.67297 3.01136 -0.13012 -1.21580 1.92590 0.98866 -2.15282 2.90903 -0.21976 -0.23421 2.92018 3.06580 -0.08313 -0.05772 3.07654 -3.13420 -0.05436 -0.00563 3.07421 -3.13828 0.00367 0.01572 -3.12551 3.13789 -0.00226 0.00360 -3.13655 -3.13761 -0.00622 -0.00346 3.12793 -0.00917 3.12383 -3.08981 0.04319 -0.01094 3.13283 3.13028 -0.00913 -0.00110 -3.14116 3.13901 -0.00105 0.00082 3.13815 -3.13040 0.00693 0.01403 -3.13428 -3.11895 0.01593 -0.00393 -3.13881 3.13548 0.00060 -0.00153 -3.14049 3.13853 -0.00043 0.00167 3.14063 -3.13565 0.00331 -0.00003 -0.00002 0.00001 -0.00006 -0.00005 0.00011 -0.00002 0.00006 0.00000 0.00007 0.00005 -0.00005 0.00004 0.00000 0.00001 0.00004 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00008 0.00002 -0.00010 0.00006 0.00000 -0.00006 0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00003 0.00002 0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00005 0.00001 0.00003 0.00005 0.00002 -0.00009 -0.00001 -0.00015 0.00002 -0.00007 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00003 0.00004 0.00005 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00012 0.00005 0.00011 -0.00005 -0.00002 0.00003 -0.00003 -0.00009 -0.00005 0.00012 0.00000 -0.00003 0.00002 -0.00019 0.00019 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00008 0.00010 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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0.00002 0.00004 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00003 -0.00010 0.00023 -0.00003 0.00024 0.00002 -0.00023 -0.00019 0.00031 -0.00003 -0.00028 0.00025 0.00003 -0.00031 0.00002 0.00009 -0.00011 0.00033 -0.00036 0.00003 0.00003 -0.00002 0.00000 -0.00004 0.00016 -0.00012 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00006 -0.00009 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00022 0.00033 0.00021 -0.00092 0.00084 0.00107 -0.00087 -0.00112 -0.00076 0.00002 -0.00048 -0.00010 -0.00060 0.00033 -0.00018 0.00059 0.00024 0.00086 0.00051 0.00041 0.00006 -0.00097 -0.00093 -0.00045 -0.00040 -0.00207 -0.00204 -0.00012 -0.00009 0.00002 0.00004 -0.00002 0.00000 -0.00007 -0.00002 -0.00003 0.00002 -0.00013 0.00012 -0.00016 0.00009 0.00019 0.00004 0.00023 0.00008 0.00009 -0.00014 0.00006 -0.00017 0.00002 -0.00003 -0.00003 -0.00008 0.00005 0.00004 -0.00021 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-0.00064 -0.00054 -0.00028 -0.00018 0.00014 0.00010 0.00042 0.00038 0.00012 0.00008 -0.00104 -0.00115 -0.00114 -0.00125 -0.00219 -0.00219 0.00042 0.00042 -0.00007 0.00013 0.00004 0.00024 -0.00009 0.00016 -0.00020 0.00006 -0.00018 0.00008 -0.00019 0.00007 0.00021 0.00008 0.00022 0.00009 0.00014 -0.00003 -0.00006 -0.00023 0.00018 0.00005 -0.00009 -0.00022 0.00010 0.00005 -0.00018 -0.00022 -0.00015 -0.00016 -0.00002 -0.00003 -0.00016 -0.00006 0.00001 0.00011 0.00000 -0.00010 0.00013 0.00003 -0.00003 -0.00004 0.00001 0.00000 0.00006 0.00007 0.00007 0.00008 2.78528 2.66502 2.38097 2.35967 2.51449 2.68801 2.93497 2.98624 2.08086 2.81946 2.75808 2.68747 2.68917 2.68832 2.68679 2.66582 2.06894 2.65926 2.06928 2.66038 2.06820 2.66231 2.06718 2.67269 2.06927 2.67770 2.06965 2.67713 2.06902 2.67587 2.06915 2.07068 2.07053 1.84276 1.87438 1.90904 1.79500 1.89382 1.97251 1.94749 1.93838 2.08647 2.14684 2.04987 2.03452 2.03869 2.20981 2.22551 2.19033 1.86735 2.13998 2.05600 2.08713 2.07587 2.10754 2.09974 2.09280 2.10566 2.08310 2.09891 2.06628 2.11800 2.08871 2.07274 2.12174 2.08702 2.08429 2.11183 2.09827 2.09026 2.09462 2.09353 2.09459 2.09506 2.09534 2.09262 2.09522 2.09680 2.09212 2.09426 2.09557 2.09361 2.09398 2.09874 2.09243 2.09200 -1.97241 0.12815 2.18260 -0.09433 3.06582 0.00607 3.12702 -3.06198 0.07954 0.37118 -2.76873 -1.61714 1.52614 2.46675 -0.67315 3.01150 -0.13002 -1.21538 1.92628 0.98878 -2.15274 2.90799 -0.22091 -0.23536 2.91893 3.06361 -0.08531 -0.05730 3.07696 -3.13426 -0.05422 -0.00559 3.07445 -3.13838 0.00384 0.01552 -3.12546 3.13770 -0.00218 0.00341 -3.13648 -3.13740 -0.00614 -0.00324 3.12802 -0.00903 3.12380 -3.08987 0.04296 -0.01076 3.13288 3.13019 -0.00935 -0.00100 -3.14110 3.13884 -0.00127 0.00067 3.13799 -3.13042 0.00689 0.01387 -3.13434 -3.11894 0.01604 -0.00393 -3.13891 3.13561 0.00063 -0.00156 -3.14053 3.13854 -0.00043 0.00173 3.14070 -3.13558 0.00339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000023 0.006571 0.001532 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.059753e-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 5 5 5 6 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 5 7 6 8 7 8 6 8 21 9 10 11 12 13 14 15 22 16 23 17 24 18 25 19 26 19 27 20 28 20 29 30 31 1.474 1.4103 1.26 1.2487 1.3307 1.4223 1.5531 1.5801 1.1011 1.4919 1.4595 1.4222 1.423 1.4226 1.4218 1.4107 1.0948 1.4072 1.095 1.4078 1.0945 1.4088 1.0939 1.4143 1.095 1.417 1.0952 1.4167 1.0949 1.416 1.0949 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 7 1 1 1 6 6 8 2 2 5 1 1 4 3 3 4 6 6 11 7 7 13 9 9 15 9 9 16 10 10 17 10 10 18 11 11 19 12 12 19 13 13 20 14 14 20 15 15 16 17 17 18 1 4 5 5 5 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 7 8 6 8 21 8 21 21 5 9 9 4 10 10 4 5 5 11 12 12 13 14 14 15 22 22 16 23 23 17 24 24 18 25 25 19 26 26 19 27 27 20 28 28 20 29 29 16 30 30 18 31 31 105.5843 107.3988 109.3671 102.8469 108.5011 113.0127 111.5899 111.0742 119.5286 123.0049 117.4664 116.5598 116.8093 126.6234 127.5107 125.493 106.9963 122.6037 117.8103 119.582 118.9367 120.755 120.307 119.9114 120.6411 119.354 120.2588 118.3883 121.3529 119.6739 118.7594 121.5666 119.5772 119.4218 120.9984 120.2187 119.7674 120.012 119.9508 120.0103 120.0387 120.054 119.8997 120.0463 120.1373 119.8701 119.9921 120.0696 119.9538 119.9755 120.2502 119.8865 119.8631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 7 7 7 5 5 8 8 7 7 1 1 8 8 21 21 1 1 6 6 21 21 2 2 5 5 1 1 4 4 6 6 12 12 6 6 11 11 7 7 14 14 7 7 13 13 9 9 22 22 9 9 23 23 10 10 24 24 10 10 25 25 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 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 17 17 17 17 18 18 18 5 5 5 7 7 7 7 8 8 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 6 8 21 4 10 1 10 3 5 2 9 2 9 2 9 3 4 3 4 3 4 11 12 11 12 13 14 13 14 15 22 15 22 16 23 16 23 17 24 17 24 18 25 18 25 19 26 19 26 19 27 19 27 20 28 20 28 20 29 20 29 16 30 16 30 15 30 15 30 18 31 18 31 17 31 17 -113.0397 7.304 125.0284 -5.3247 175.6044 0.2638 179.2305 -175.3852 4.6084 21.2952 -158.6137 -92.6185 87.4726 141.3506 -38.5583 172.5385 -7.4552 -69.6603 110.346 56.6462 -123.3476 166.675 -12.5912 -13.4195 167.3142 175.6576 -4.7628 -3.3069 176.2727 -179.5762 -3.1144 -0.3225 176.1394 -179.8103 0.2105 0.9005 -179.0788 179.7877 -0.1296 0.2062 -179.7111 -179.7719 -0.3565 -0.1981 179.2173 -0.5254 178.9823 -177.0329 2.4748 -0.627 179.4981 179.3516 -0.5233 -0.0628 -179.975 179.852 -0.0602 0.0469 179.8027 -179.359 0.3968 0.8039 -179.5809 -178.7026 0.9125 -0.2253 -179.8404 179.6496 0.0345 -0.0877 -179.9368 179.8243 -0.0247 0.0958 179.9449 -179.6597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,9,10,6,5,8,7,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,18.1,19.1/rA:31OO1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s1s4;s3s4s5;s6;s7;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.668095 0.000000 3.536703 3.998045 0.000000 2.289463 3.772341 2.366572 0.000000 1.455039 2.387431 2.475369 2.389028 0.000000 2.412491 1.204832 3.198245 3.464813 1.534120 0.000000 1.406236 3.446040 3.404122 1.318765 2.304197 3.342672 0.000000 2.378258 3.285828 1.194915 1.430775 1.573128 2.599598 2.247783 0.000000 3.721174 2.383191 3.615662 4.630153 2.550063 1.488771 4.699670 3.454976 0.000000 2.417261 4.388025 4.806569 2.522373 3.656849 4.549004 1.457322 3.683759 5.976871 0.000000 4.428059 3.563220 3.159075 4.827678 3.020592 2.526604 5.214668 3.445107 1.401916 6.617047 0.000000 4.668111 2.923312 5.014959 5.891510 3.736778 2.480925 5.783693 4.810092 1.404357 6.926811 2.431493 0.000000 3.708563 5.558251 5.373028 3.016757 4.775905 5.723445 2.473333 4.404870 7.132621 1.407158 7.638266 8.166578 0.000000 2.770611 4.549492 5.862830 3.747297 4.207740 4.876939 2.484113 4.680559 6.300168 1.407407 7.154267 7.018640 2.441775 0.000000 5.762145 4.747135 4.351788 6.195487 4.372955 3.799307 6.600663 4.790528 2.420650 7.999337 1.397088 2.798945 9.029059 8.491082 0.000000 5.946655 4.291586 5.838153 7.054248 4.892983 3.770544 7.057103 5.847560 2.424477 8.255876 2.803717 1.396566 9.478565 8.375893 2.425007 0.000000 4.835723 6.623951 6.768673 4.409512 6.038213 6.913595 3.751210 5.786183 8.358281 2.421725 8.953362 9.302568 1.396248 2.805920 10.344750 10.646951 0.000000 4.163497 5.807273 7.160642 4.934722 5.601246 6.233848 3.757738 5.996711 7.663110 2.421869 8.545375 8.317652 2.807334 1.394822 9.880156 9.682762 2.428412 0.000000 6.407661 5.040373 5.565342 7.182798 5.148994 4.283605 7.406261 5.838958 2.795442 8.726623 2.423707 2.420664 9.861526 9.031190 1.399146 1.399146 11.116909 10.390391 0.000000 5.016430 6.729531 7.548370 5.199883 6.381640 7.130107 4.249046 6.459713 8.589136 2.791757 9.353053 9.369163 2.422500 2.421638 10.725515 10.738316 1.399038 1.400375 11.354618 0.000000 2.055126 3.235280 2.892620 3.135148 1.107695 2.218206 3.029413 2.241075 2.720310 4.293991 2.963724 3.821567 5.417526 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0.11814 0.22424 1.17438 0.81412 0.75584 0.51567 0.92402 0.91291 0.78609 0.02576 0.11375 0.20413 1.17438 0.81412 0.75612 0.51367 0.93583 0.93132 0.75699 0.07574 0.02383 0.23695 1.17438 0.81412 0.75580 0.51712 0.91829 0.94937 0.75699 -0.04290 0.14639 0.23433 1.17441 0.81412 0.75894 0.52151 0.94527 0.89398 0.77307 0.15050 0.00273 0.18947 1.17442 0.81411 0.76126 0.51660 0.94659 0.92549 0.73552 0.13529 -0.01655 0.22756 0.50353 0.19605 0.50842 0.20043 0.51434 0.22185 0.51053 0.21075 0.51128 0.21190 0.51772 0.24285 0.51816 0.24356 0.51703 0.24138 0.51722 0.24241 0.51800 0.24426 0.51721 0.24269 -0.9275 -3.1114 2.0880 3.8601 -74.5894 -117.8367 -119.7998 -0.4257 3.7399 0.7314 29.4859 -13.7614 -15.7245 -0.4257 3.7399 0.7314 -33.1649 -80.6376 14.5040 -8.6982 -30.4580 -2.3278 7.0560 -1.6180 -3.3760 11.1298 -6919.2913 -1188.0356 -302.4126 -5.1497 149.6795 11.3962 -94.4086 19.3309 -106.3596 -1443.3077 -1629.8796 -241.7292 29.5468 -5.5042 5.1441 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 0 254.17609999999985 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,9,10,6,5,8,7,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,18.1,19.1/rA:31OO1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s1s4;s3s4s5;s6;s7;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.717673 0.000000 3.595532 4.134506 0.000000 2.331899 3.797275 2.396899 0.000000 1.473955 2.434880 2.519337 2.415216 0.000000 2.470420 1.259986 3.247763 3.467135 1.553106 0.000000 1.410279 3.442857 3.429307 1.330669 2.297462 3.340211 0.000000 2.388468 3.355113 1.248733 1.422281 1.580056 2.612933 2.219326 0.000000 3.816606 2.420954 3.594204 4.608345 2.602908 1.491859 4.704995 3.445388 0.000000 2.444487 4.382945 4.813415 2.493544 3.670711 4.569616 1.459455 3.645847 6.011165 0.000000 4.419391 3.699439 3.245915 4.873729 2.995044 2.556326 5.211318 3.501566 1.422207 6.626294 0.000000 4.904157 2.860464 4.903483 5.828316 3.887989 2.496303 5.831587 4.768288 1.423020 7.023167 2.458834 0.000000 3.742887 5.503358 5.326870 2.947658 4.775538 5.697088 2.482525 4.332797 7.098825 1.422601 7.626011 8.136822 0.000000 2.824697 4.628529 5.922697 3.757650 4.271585 4.989681 2.504732 4.691282 6.451364 1.421784 7.215719 7.313371 2.467111 0.000000 5.811430 4.865640 4.383239 6.231065 4.400848 3.837951 6.620160 4.837009 2.452240 8.036423 1.410653 2.828191 9.023696 8.604944 0.000000 6.184287 4.264169 5.720483 7.002016 5.048078 3.797989 7.116333 5.819005 2.454248 8.364041 2.834365 1.407204 9.457550 8.683331 2.452847 0.000000 4.890808 6.591506 6.734426 4.354086 6.063430 6.921034 3.773147 5.730659 8.364637 2.447169 8.965175 9.331372 1.407795 2.837035 10.369170 10.685351 0.000000 4.232962 5.884435 7.213365 4.936328 5.677197 6.354475 3.787777 6.005491 7.825649 2.446156 8.621032 8.626519 2.835074 1.408833 10.009165 10.010250 2.456257 0.000000 6.567082 5.094045 5.506493 7.175342 5.255535 4.322679 7.455302 5.848814 2.831736 8.810587 2.449211 2.445203 9.854139 9.258503 1.414343 1.416967 11.156080 10.636628 0.000000 5.087078 6.755154 7.561964 5.176214 6.440906 7.202510 4.280901 6.441163 8.683943 2.821582 9.406201 9.550158 2.446730 2.448072 10.813080 10.935670 1.416673 1.416003 11.511143 0.000000 2.101215 3.264393 2.869881 3.187906 1.101140 2.209799 3.068236 2.227177 2.772031 4.372667 2.780865 4.094795 5.497633 4.860101 4.091895 5.071909 6.757478 6.252614 5.071059 7.078730 0.000000 4.098163 4.039007 2.475128 4.272463 2.645463 2.802417 4.741454 2.859625 2.192833 6.188239 1.094840 3.455697 7.101345 6.902253 2.168594 3.928113 8.469155 8.304273 3.435837 9.000366 2.293787 0.000000 4.932129 2.516130 5.471502 6.002431 4.189946 2.663589 5.844936 5.147337 2.169278 6.878741 3.440981 1.095021 8.008178 7.032317 3.922891 2.186960 9.105936 8.265124 3.447278 9.221484 4.570423 4.348936 0.000000 4.071313 5.709032 4.823508 2.603197 4.814070 5.775033 2.674274 4.019075 7.076191 2.172516 7.466939 8.176151 1.094450 3.448717 8.828612 9.435052 2.189259 3.929210 9.727103 3.449250 5.547237 6.867189 8.145519 0.000000 2.458463 4.130692 5.932800 4.051528 3.906795 4.488738 2.722206 4.685934 5.896352 2.178554 6.723775 6.677344 3.452974 1.093896 8.071719 8.028659 3.930775 2.183760 8.647237 3.445937 4.391921 6.513654 6.373236 4.341589 0.000000 6.472294 5.828626 4.647455 6.707262 5.034249 4.725478 7.207516 5.285494 3.443918 8.650109 2.173194 3.923066 9.571904 9.294034 1.095004 3.444900 10.942964 10.702533 2.179145 11.455745 4.592936 2.491339 5.017695 9.301075 8.804078 0.000000 7.057344 4.924434 6.753716 7.945128 6.015360 4.668478 8.003200 6.821187 3.446933 9.185128 3.929566 2.172868 10.290022 9.421467 3.444934 1.095206 11.471533 10.703406 2.181962 11.660725 6.081992 5.023223 2.524774 10.306303 8.731624 4.349341 0.000000 5.865712 7.502051 7.327552 5.017385 6.947131 7.818265 4.652363 6.432833 9.234017 3.440813 9.781408 10.217283 2.171940 3.931897 11.172614 11.554611 1.094875 3.447588 11.991347 2.181505 7.650338 9.241357 10.008767 2.526561 5.025640 11.705916 12.348679 0.000000 4.876571 6.375724 8.095283 5.895770 6.343289 6.913983 4.673811 6.863035 8.355354 3.439854 9.217580 9.053679 3.929993 2.172611 10.575517 10.428755 3.447382 1.094942 11.124065 2.180375 6.848769 8.973054 8.619525 5.024139 2.517560 11.305924 11.059520 4.350657 0.000000 7.646945 6.166806 6.431332 8.215600 6.323476 5.418341 8.533758 6.867069 3.927483 9.898679 3.440676 3.437303 10.930895 10.348061 2.179136 2.181732 12.241281 11.726782 1.095750 12.605604 6.081713 4.337254 4.355363 10.777824 9.723732 2.509199 2.512680 13.067029 12.202835 0.000000 6.156106 7.757555 8.642072 6.251106 7.526844 8.258373 5.376563 7.531970 9.744285 3.917255 10.491590 10.571412 3.437852 3.438868 11.896899 11.964427 2.180446 2.179590 12.573968 1.095674 8.150642 10.093768 10.196452 4.356509 4.351082 12.547101 12.660811 2.510833 2.508914 13.669075 0.000000 1.0848577 0.1505723 0.1378498 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= 212 212 212 212 212 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= 10153 NPrTT= 53103 LenC2= 8597 LenP2D= 27959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.93D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -895.216030530848 -895.088577367274 0.127453163574 -895.461013536002 -0.372436168728 -895.523706206149 -0.062692670147 -895.548833043831 -0.025126837682 -895.552719857544 -0.003886813713 -895.553587721174 -0.000867863630 -895.553645179782 -0.000057458608 -895.553653423294 -0.000008243512 -895.553665947306 -0.000012524012 -895.553665672718 0.000000274588 -895.553666235749 -0.000000563030 -895.553666275528 -0.000000039779 -895.553666299924 -0.000000024396 -895.553666301412 -0.000000001488 -895.553666301446 -0.000000000034 -895.553666301485 -0.000000000039 -895.553666301448 0.000000000037 -895.553666301 18 8.922219540167e+02 -4.844492954312e+03 1.678770950946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.64890501e-01 -1.22410589e+00 8.21490252e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 7 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 -0.007845369 -0.012722126 0.002478104 -0.032455392 -0.033841277 -0.063115335 0.049394045 0.064732370 -0.000511322 -0.008961007 0.016604859 -0.005772707 -0.004322601 -0.002618796 0.010457632 0.035677996 0.027983650 0.056387172 0.011671769 -0.003803448 0.003177624 -0.055626673 -0.062172724 0.003905903 -0.006103579 -0.002095288 -0.004795261 0.009419139 0.008387299 -0.000166352 -0.005577287 0.011487957 0.008716343 -0.001832020 -0.009007399 -0.006638231 0.000228755 0.012412326 -0.000771212 0.009065640 -0.009272125 0.001924128 0.004539532 0.008047906 0.003383072 0.003847840 -0.008957166 -0.003340240 -0.006197362 0.009272880 -0.000946126 -0.001045971 -0.010044173 0.000103007 0.011753286 0.000694818 0.002170221 -0.011399697 -0.004840632 -0.001057288 0.004526901 0.003957418 -0.005123189 -0.000285133 -0.000447835 -0.000031913 -0.001875114 -0.001162612 -0.000844693 0.001644736 -0.000492882 0.000225532 0.000266243 0.000643040 -0.000096788 0.001652762 0.003108948 0.001171126 0.002223154 -0.003463897 -0.000824017 -0.002510032 0.002165021 -0.000286722 -0.000589051 -0.003405512 -0.000088334 0.003822146 -0.000120846 0.000655098 -0.003107658 -0.001029756 -0.000345231 0.064732370 0.017269428 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -895.568762735391 -895.569607859119 -0.000845123728 -895.569587220879 0.000020638240 -895.569615521739 -0.000028300860 -895.569617270063 -0.000001748324 -895.569624902844 -0.000007632781 -895.569624640724 0.000000262120 -895.569625098451 -0.000000457727 -895.569625149034 -0.000000050583 -895.569625174892 -0.000000025858 -895.569625176020 -0.000000001128 -895.569625176143 -0.000000000123 -895.569625176121 0.000000000022 -895.569625176 13 8.912837009422e+02 -4.818310068639e+03 1.666322989290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 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 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 1.13244 0.85917 0.95510 0.92226 0.97448 1.17866 1.24889 0.17966 0.36422 0.42661 1.13256 0.85911 0.98022 0.86417 1.29285 1.01151 1.05436 0.39604 0.31062 0.28165 1.13255 0.85911 0.98226 0.84590 1.19353 1.14893 1.02384 0.32169 0.29630 0.36346 1.15983 0.83017 0.88983 0.78694 0.94797 1.03787 0.92525 0.04097 0.15043 0.30520 1.17440 0.81386 0.74133 0.66470 0.75050 0.86357 0.95837 0.05082 0.07566 0.23250 1.17462 0.81375 0.79046 0.36508 0.92298 0.74549 0.79648 0.02861 0.14288 0.08184 1.17462 0.81370 0.80614 0.32302 0.90740 0.82413 0.74339 -0.02363 0.10598 0.18288 1.17460 0.81389 0.79259 0.33637 0.85812 0.86568 0.74285 0.10500 0.13637 0.16438 1.17435 0.81390 0.75319 0.45833 0.89012 0.87177 0.84843 -0.10336 -0.05333 0.04177 1.17431 0.81388 0.75336 0.46156 0.88204 0.92459 0.81965 -0.09543 -0.21102 0.18895 1.17440 0.81397 0.75587 0.57884 0.93549 0.85972 0.81154 0.04256 0.15378 0.19826 1.17441 0.81401 0.75642 0.55825 0.92696 0.85874 0.81568 0.05928 0.19468 0.19482 1.17441 0.81399 0.75763 0.56573 0.91371 0.94241 0.74363 0.04332 0.18501 0.20364 1.17440 0.81400 0.75594 0.56566 0.93813 0.91392 0.75086 0.08602 0.11123 0.21702 1.17441 0.81410 0.75474 0.53541 0.91773 0.86385 0.82589 0.01725 0.16527 0.18761 1.17441 0.81414 0.75539 0.53328 0.92462 0.85721 0.82502 0.02816 0.14148 0.17381 1.17441 0.81414 0.75566 0.52732 0.92366 0.91456 0.76905 0.06309 0.04399 0.23318 1.17441 0.81414 0.75575 0.52741 0.90835 0.93174 0.76714 -0.02339 0.14443 0.22024 1.17445 0.81413 0.76044 0.53368 0.94596 0.83870 0.80510 0.14585 0.07533 0.12426 1.17446 0.81413 0.76125 0.52985 0.93794 0.90486 0.74556 0.14169 -0.00344 0.21102 0.50702 0.20134 0.51290 0.21520 0.51037 0.21428 0.50984 0.20781 0.51127 0.21602 0.51487 0.24869 0.51495 0.24874 0.51458 0.24661 0.51474 0.24830 0.51500 0.24890 0.51485 0.24808 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N 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 -0.241480 -0.183083 -0.167577 -0.074448 -0.325711 0.137802 0.142370 0.010145 0.304833 0.288098 -0.324425 -0.353250 -0.343479 -0.327186 -0.256260 -0.227523 -0.219041 -0.220233 -0.217895 -0.217310 0.291647 0.271903 0.275346 0.282348 0.272711 0.236435 0.236310 0.238815 0.236958 0.236104 0.237073 0.00000 -2.13143937e-01 -1.04706969e+00 8.25702597e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5418 -2.6614 2.0987 3.4324 -70.1889 -121.9316 -116.0414 -0.1898 3.1539 1.1132 32.5317 -19.2110 -13.3207 -0.1898 3.1539 1.1132 -11.7404 -61.8363 6.5017 -19.9807 -27.4829 -20.4223 16.5255 0.5679 1.1772 27.3194 -6930.1324 -1121.0298 -363.4969 37.4955 124.2602 9.5402 -85.2995 15.7499 -73.3398 -1514.4724 -1608.7185 -226.8275 29.9926 -11.3917 -8.1541 0 -895.5696252 7.761E-9 5.071E-5 24.1865192,-14.2828746,-9.9036446,-0.1410841,2.3448617,0.8276329 C01 [X(C16H11N1O3)] -0.2131439 -1.0470697 0.8257026 @ -0.000026818 0.000050739 0.000068196 0.000021181 -0.000011148 -0.000014983 -0.000022549 -0.000061797 0.000003838 -0.000194177 -0.000020643 0.000034794 -0.000003877 -0.000141267 0.000021405 -0.000122154 -0.000026170 -0.000044307 0.000186439 -0.000030729 -0.000138641 0.000155449 0.000139591 0.000007138 0.000073647 0.000121424 0.000090037 -0.000047137 0.000034476 0.000016896 -0.000071232 -0.000016080 -0.000055800 -0.000005088 -0.000056844 0.000000898 0.000004341 0.000016564 0.000030861 -0.000002273 -0.000007706 0.000000258 0.000042668 -0.000027332 -0.000001310 0.000001588 0.000001402 -0.000017174 -0.000010092 -0.000006599 -0.000013337 0.000003527 -0.000000744 -0.000004716 0.000011285 0.000021748 0.000012423 -0.000012135 0.000000160 -0.000002954 0.000004922 0.000017480 -0.000004426 0.000002890 0.000000356 0.000011551 -0.000000566 0.000011220 -0.000000442 0.000002843 -0.000005543 -0.000004760 0.000003783 -0.000000397 0.000002455 -0.000004268 0.000005595 0.000002820 0.000006878 -0.000003950 0.000000415 -0.000000430 0.000005372 0.000000454 -0.000000211 -0.000005721 -0.000005019 0.000004613 -0.000002401 0.000002476 -0.000003045 -0.000001059 0.000000955 254.17609999999985 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,9,10,6,5,8,7,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,18.1,19.1/rA:31OO1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s1s4;s3s4s5;s6;s7;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000271845 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,9,10,6,5,8,7,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,18.1,19.1/rA:31OO1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s1s4;s3s4s5;s6;s7;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3648.inp" -scrdir="/scratch/" chk=000271845-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 000271845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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| 0.000211 0.000060 0.030964 0.009611 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.947344e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1365.1337259478 222 524 222 69 69 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 0 254.17609999999985 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,9,10,6,5,8,7,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,18.1,19.1/rA:31OO1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s1s4;s3s4s5;s6;s7;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.717673 0.000000 3.595533 4.134507 0.000000 2.331900 3.797275 2.396900 0.000000 1.473955 2.434881 2.519337 2.415216 0.000000 2.470421 1.259986 3.247763 3.467136 1.553107 0.000000 1.410279 3.442857 3.429308 1.330669 2.297463 3.340212 0.000000 2.388468 3.355113 1.248734 1.422282 1.580056 2.612934 2.219326 0.000000 3.816606 2.420954 3.594205 4.608345 2.602908 1.491858 4.704995 3.445388 0.000000 2.444486 4.382944 4.813414 2.493543 3.670711 4.569616 1.459454 3.645847 6.011165 0.000000 4.419391 3.699439 3.245916 4.873729 2.995044 2.556325 5.211317 3.501566 1.422207 6.626294 0.000000 4.904157 2.860463 4.903483 5.828316 3.887988 2.496302 5.831587 4.768288 1.423020 7.023166 2.458833 0.000000 3.742887 5.503357 5.326870 2.947658 4.775538 5.697088 2.482524 4.332797 7.098825 1.422600 7.626010 8.136821 0.000000 2.824697 4.628529 5.922697 3.757650 4.271586 4.989681 2.504732 4.691283 6.451365 1.421784 7.215719 7.313371 2.467111 0.000000 5.811430 4.865640 4.383239 6.231065 4.400848 3.837951 6.620160 4.837009 2.452240 8.036423 1.410654 2.828191 9.023696 8.604945 0.000000 6.184287 4.264169 5.720483 7.002016 5.048077 3.797988 7.116332 5.819004 2.454248 8.364040 2.834365 1.407204 9.457550 8.683331 2.452847 0.000000 4.890808 6.591507 6.734426 4.354086 6.063431 6.921035 3.773147 5.730659 8.364637 2.447169 8.965175 9.331371 1.407795 2.837034 10.369170 10.685351 0.000000 4.232962 5.884435 7.213365 4.936328 5.677197 6.354475 3.787776 6.005491 7.825649 2.446156 8.621032 8.626518 2.835074 1.408832 10.009165 10.010249 2.456257 0.000000 6.567082 5.094044 5.506493 7.175342 5.255535 4.322678 7.455302 5.848813 2.831735 8.810587 2.449211 2.445202 9.854138 9.258503 1.414343 1.416967 11.156080 10.636627 0.000000 5.087078 6.755154 7.561964 5.176214 6.440906 7.202511 4.280901 6.441163 8.683943 2.821582 9.406201 9.550157 2.446730 2.448072 10.813080 10.935669 1.416673 1.416003 11.511143 0.000000 2.101215 3.264393 2.869881 3.187907 1.101139 2.209799 3.068237 2.227176 2.772030 4.372667 2.780864 4.094794 5.497633 4.860102 4.091895 5.071908 6.757478 6.252614 5.071058 7.078730 0.000000 4.098164 4.039007 2.475128 4.272463 2.645463 2.802417 4.741454 2.859624 2.192833 6.188238 1.094840 3.455697 7.101344 6.902254 2.168595 3.928113 8.469155 8.304272 3.435837 9.000365 2.293787 0.000000 4.932129 2.516130 5.471502 6.002431 4.189946 2.663589 5.844936 5.147337 2.169278 6.878741 3.440981 1.095021 8.008178 7.032317 3.922891 2.186960 9.105936 8.265124 3.447278 9.221484 4.570423 4.348936 0.000000 4.071313 5.709031 4.823508 2.603197 4.814070 5.775033 2.674274 4.019075 7.076191 2.172516 7.466938 8.176150 1.094450 3.448716 8.828612 9.435051 2.189259 3.929210 9.727102 3.449250 5.547237 6.867189 8.145518 0.000000 2.458463 4.130692 5.932800 4.051528 3.906795 4.488738 2.722206 4.685934 5.896352 2.178554 6.723775 6.677344 3.452973 1.093895 8.071719 8.028659 3.930774 2.183759 8.647236 3.445936 4.391921 6.513654 6.373236 4.341588 0.000000 6.472294 5.828627 4.647455 6.707263 5.034249 4.725478 7.207517 5.285494 3.443919 8.650109 2.173195 3.923066 9.571904 9.294035 1.095004 3.444901 10.942964 10.702534 2.179146 11.455745 4.592936 2.491340 5.017696 9.301075 8.804078 0.000000 7.057345 4.924434 6.753717 7.945128 6.015360 4.668478 8.003200 6.821187 3.446933 9.185129 3.929567 2.172869 10.290022 9.421467 3.444934 1.095206 11.471533 10.703407 2.181962 11.660725 6.081992 5.023224 2.524775 10.306304 8.731625 4.349342 0.000000 5.865712 7.502051 7.327552 5.017385 6.947131 7.818266 4.652363 6.432834 9.234017 3.440813 9.781409 10.217283 2.171941 3.931897 11.172614 11.554611 1.094876 3.447588 11.991347 2.181505 7.650339 9.241357 10.008767 2.526561 5.025640 11.705917 12.348680 0.000000 4.876571 6.375724 8.095283 5.895769 6.343289 6.913983 4.673810 6.863035 8.355354 3.439854 9.217580 9.053679 3.929993 2.172610 10.575517 10.428755 3.447382 1.094942 11.124064 2.180375 6.848769 8.973054 8.619525 5.024139 2.517560 11.305924 11.059520 4.350657 0.000000 7.646946 6.166807 6.431333 8.215601 6.323476 5.418341 8.533759 6.867069 3.927483 9.898679 3.440677 3.437304 10.930895 10.348062 2.179136 2.181732 12.241282 11.726782 1.095751 12.605605 6.081713 4.337255 4.355364 10.777824 9.723732 2.509199 2.512680 13.067030 12.202836 0.000000 6.156106 7.757555 8.642072 6.251106 7.526844 8.258374 5.376563 7.531970 9.744285 3.917256 10.491590 10.571412 3.437852 3.438868 11.896899 11.964427 2.180446 2.179591 12.573968 1.095674 8.150643 10.093768 10.196452 4.356509 4.351082 12.547102 12.660812 2.510833 2.508914 13.669075 0.000000 C16H11NO3 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 0 254.17609999999985 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,9,10,6,5,8,7,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,18.1,19.1/rA:31OO1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s1s4;s3s4s5;s6;s7;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0848575 0.1505723 0.1378498 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= 10153 NPrTT= 53103 LenC2= 8597 LenP2D= 27959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.93D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -895.230425729941 -895.001216478775 0.229209251165 -895.468546028591 -0.467329549816 -895.534474819521 -0.065928790929 -895.563238193337 -0.028763373816 -895.567975333579 -0.004737140242 -895.569382957259 -0.001407623680 -895.569488176618 -0.000105219359 -895.569501836675 -0.000013660057 -895.569504264999 -0.000002428324 -895.569580849935 -0.000076584936 -895.569580674743 0.000000175192 -895.569581091094 -0.000000416351 -895.569581154974 -0.000000063879 -895.569581180536 -0.000000025562 -895.569581181821 -0.000000001285 -895.569581181937 -0.000000000116 -895.569581181991 -0.000000000053 -895.569581181962 0.000000000029 -895.569581182 19 8.912839688529e+02 -4.818310584780e+03 1.666323308797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921964. 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= 24753 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= 1.10D-14 1.04D-09 XBig12= 7.87D+02 1.39D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.10D-14 1.04D-09 XBig12= 2.15D+02 3.16D+00. 93 vectors produced by pass 2 Test12= 1.10D-14 1.04D-09 XBig12= 8.87D-01 1.02D-01. 93 vectors produced by pass 3 Test12= 1.10D-14 1.04D-09 XBig12= 4.99D-04 2.07D-03. 81 vectors produced by pass 4 Test12= 1.10D-14 1.04D-09 XBig12= 1.48D-07 3.47D-05. 17 vectors produced by pass 5 Test12= 1.10D-14 1.04D-09 XBig12= 2.69D-11 3.29D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.04D-09 XBig12= 3.07D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 473 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.330 21.653 173.015 10.374 -1.835 99.863 573.785 87.681 420.974 29.901 -9.966 192.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2107.300S 2018-03-15T10:12:52.000+01:00 -18.83633 -18.77414 -18.77314 -14.01978 -10.03042 -10.02642 -10.01164 -9.99354 -9.94688 -9.93593 -9.93320 -9.93194 -9.93057 -9.92887 -9.92862 -9.92808 -9.92735 -9.92483 -9.92431 -9.92429 -1.03748 -0.97403 -0.96947 -0.86327 -0.80410 -0.79707 -0.74168 -0.71514 -0.69869 -0.69464 -0.68569 -0.61787 -0.58510 -0.57579 -0.56297 -0.54618 -0.53580 -0.51745 -0.49364 -0.49129 -0.46241 -0.44716 -0.43831 -0.42205 -0.41677 -0.40981 -0.40016 -0.39768 -0.39533 -0.39164 -0.38693 -0.37655 -0.37000 -0.35722 -0.35489 -0.33784 -0.33294 -0.33019 -0.32882 -0.32253 -0.31604 -0.26663 -0.25798 -0.24974 -0.24736 -0.24475 -0.24299 -0.23172 -0.22222 -0.12142 -0.11102 -0.05879 -0.05502 -0.04943 -0.02439 0.00393 0.03302 0.07859 0.08847 0.09034 0.09106 0.09779 0.10925 0.11664 0.11951 0.12621 0.12866 0.13882 0.14773 0.14950 0.15516 0.15607 0.16755 0.18034 0.19100 0.19751 0.19844 0.20536 0.21371 0.22781 0.24165 0.24984 0.25869 0.25978 0.26475 0.26512 0.26649 0.27976 0.28325 0.29483 0.30335 0.31410 0.31526 0.31984 0.32372 0.32551 0.33403 0.34190 0.34764 0.34979 0.35603 0.36089 0.36574 0.37153 0.37404 0.37783 0.37935 0.38370 0.38539 0.39290 0.39399 0.40745 0.41387 0.41931 0.42505 0.42937 0.44320 0.44659 0.45467 0.46693 0.48095 0.48518 0.49151 0.50203 0.50480 0.52435 0.54380 0.55928 0.57057 0.58619 0.60114 0.60729 0.61673 0.62292 0.63364 0.64065 0.64787 0.66009 0.67085 0.69702 0.70386 0.71296 0.73498 0.75240 0.77587 0.79091 0.81264 0.82846 0.85216 0.86429 0.88287 0.88985 0.89918 0.90297 0.92471 0.93621 0.95902 0.97161 0.97746 0.98265 0.99176 1.03546 1.03954 1.05455 1.09393 1.11189 1.11906 1.13981 1.17509 1.18236 1.21697 1.24898 1.25866 1.29377 1.32357 1.35786 1.43933 1.46705 1.48136 1.63577 1.69920 1.79442 22.24995 22.31860 22.45099 22.47032 22.50065 22.53392 22.53668 22.55545 22.57876 22.58360 22.65622 22.66021 22.66855 22.67221 22.75341 22.75859 31.52595 41.51327 41.52571 41.53848 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N 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 -0.241511 -0.183165 -0.167561 -0.074406 -0.325857 0.137979 0.142348 0.010186 0.304918 0.288213 -0.324488 -0.353229 -0.343492 -0.327227 -0.256285 -0.227505 -0.219073 -0.220236 -0.217887 -0.217293 0.291673 0.271911 0.275330 0.282293 0.272704 0.236435 0.236295 0.238824 0.236941 0.236104 0.237062 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 O O O N C C C C C C C C C C C C C C C C -0.241511 -0.183165 -0.167561 -0.074406 -0.034184 0.137979 0.142348 0.010186 0.304918 0.288213 -0.052577 -0.077899 -0.061199 -0.054523 -0.019849 0.008790 0.019751 0.016705 0.018217 0.019769 0.00000 -2.17234309e-01 -8.38395735e-01 1.03603290e+00 3.36330143e+02 2.16534472e+01 1.73014806e+02 1.03739633e+01 -1.83517112e+00 9.98631023e+01 -9.3812 -3.6126 -2.3137 -0.0008 -0.0007 -0.0006 28.1199 35.8751 39.8603 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 28.0555 35.8687 39.8484 57.2552 100.2290 114.8321 131.3212 144.1123 185.4982 207.3101 257.8312 321.3487 337.8800 388.1686 399.3381 401.3134 416.0303 447.0010 470.6630 504.2273 597.5501 611.4844 612.4965 643.0221 657.1614 673.1844 692.5731 695.5706 699.3103 711.2533 774.0463 794.5925 826.7022 846.8462 855.0903 863.7257 891.1719 926.0594 946.3058 957.3956 978.2457 986.7199 989.9355 992.8082 997.4365 1009.2939 1011.6840 1014.5900 1026.5317 1032.9694 1070.5616 1090.5937 1096.2370 1153.6598 1175.4677 1176.6445 1188.0443 1197.3235 1226.8117 1254.3130 1297.4631 1322.9235 1328.2131 1388.9745 1391.9236 1437.7048 1438.4082 1466.8486 1481.0738 1537.0929 1575.3330 1586.9864 1599.5629 1612.3059 1613.5716 1672.4815 3084.2677 3132.3967 3135.3090 3142.6670 3148.6614 3151.9185 3160.0853 3161.7207 3171.5116 3171.7473 3178.9274 5.9684 6.0382 4.3011 5.0051 6.9902 6.8007 8.0503 5.7239 6.4344 6.8571 6.3186 9.0077 7.6395 7.4978 2.8087 2.8120 4.5397 4.1498 6.1845 5.5755 6.1920 6.4926 6.4444 8.0098 6.6048 5.9813 1.9858 1.9504 4.3193 4.7384 2.0909 2.0771 6.8400 6.4955 1.2611 1.2498 5.3872 4.9569 1.6498 1.4193 8.3610 2.2635 6.2743 2.2527 1.3905 1.3676 1.3457 4.4282 2.2092 2.1887 2.6588 1.5985 2.0534 1.5356 1.0647 1.0581 1.1141 1.1329 2.1156 3.2577 2.0308 1.3701 1.3126 8.7436 9.2378 2.2782 2.3136 2.4305 2.1694 7.6447 6.8183 6.2821 7.1487 6.5234 6.1642 12.1882 1.0856 1.0855 1.0860 1.0882 1.0893 1.0927 1.0938 1.0965 1.0968 1.1015 1.1001 0.0028 0.0046 0.0040 0.0097 0.0414 0.0528 0.0818 0.0700 0.1304 0.1736 0.2475 0.5480 0.5139 0.6656 0.2639 0.2668 0.4629 0.4885 0.8072 0.8352 1.3026 1.4303 1.4244 1.9513 1.6806 1.5970 0.5612 0.5560 1.2445 1.4123 0.7381 0.7727 2.7543 2.7446 0.5433 0.5493 2.5208 2.5046 0.8704 0.7665 4.7141 1.2984 3.6227 1.3082 0.8151 0.8208 0.8115 2.6857 1.3716 1.3760 1.7954 1.1202 1.4539 1.2042 0.8667 0.8631 0.9265 0.9569 1.8760 3.0197 2.0142 1.4128 1.3644 9.9387 10.5451 2.7745 2.8203 3.0812 2.8038 10.6417 9.9694 9.3219 10.7765 9.9913 9.4560 20.0868 6.0846 6.2754 6.2900 6.3324 6.3630 6.3957 6.4356 6.4579 6.4997 6.5286 6.5499 1.6595 2.6005 0.8646 0.8824 0.1503 0.9244 0.8351 1.4984 5.7387 0.4312 3.5496 3.0245 0.1596 0.8358 0.5827 0.0447 5.0780 3.0930 0.7785 9.3422 4.6879 1.3044 0.1975 72.0337 5.1619 5.3583 44.4153 28.5267 28.6247 51.8011 56.3192 30.7011 9.0614 11.2534 2.2111 0.5689 10.2136 152.4744 50.1973 3.7605 24.4614 4.7636 0.6530 2.9193 0.1809 2.3100 0.1320 18.2905 43.1323 15.9237 307.1560 13.8934 151.6345 62.6933 1.9683 0.1958 36.9327 9.8281 115.8541 34.0823 161.7871 28.1559 6.0318 3.4282 6.3311 21.7458 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