Gaussian 09 GINC-KIMIK2073 CBGUSER 000286421 EM64L-G09RevD.01 27-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 266.18679999999983 0 1 AuxInfo=1/0/N:21,19,20,15,14,16,17,13,12,6,8,9,7,10,5,11,18,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:34O1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s8;s1s7s10;s5;s7;s12;s13s14;s9;s9;s2s3s10;s16;s17;s19s20;s6;s6;s8;s12;s13;s14;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18509.inp" -scrdir="/scratch/" chk=000286421.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286421 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 16 16 17 17 19 19 20 20 21 11 18 34 18 5 6 8 7 12 9 22 23 11 13 10 24 16 17 11 18 14 25 15 26 15 27 28 19 29 20 30 21 31 21 32 33 1.2123 1.3655 0.9988 1.2207 1.4309 1.4914 1.3787 1.41 1.4126 1.5114 1.1177 1.1183 1.495 1.4083 1.375 1.1076 1.4014 1.4027 1.47 1.4619 1.3904 1.0876 1.3895 1.0971 1.4047 1.0914 1.0887 1.3979 1.0896 1.3976 1.0885 1.3983 1.0902 1.3986 1.0896 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 18 5 5 6 4 4 7 4 4 4 9 9 22 5 5 11 4 4 10 6 6 16 8 8 11 1 1 7 5 5 14 7 7 15 12 12 15 13 13 14 9 9 19 9 9 20 2 2 3 16 16 21 17 17 21 19 19 20 2 4 4 4 5 5 5 6 6 6 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 21 21 21 34 6 8 8 7 12 12 9 22 23 22 23 23 11 13 13 10 24 24 16 17 17 11 18 18 7 10 10 14 25 25 15 26 26 15 27 27 14 28 28 19 29 29 20 30 30 3 10 10 21 31 31 21 32 32 20 33 33 111.6047 120.9291 120.3898 118.5733 118.5576 121.1977 120.2414 112.8251 108.45 109.4523 111.3474 109.1131 105.3749 122.576 119.087 118.3363 122.8569 117.3752 119.7613 120.9137 119.1716 119.8922 121.8055 116.8152 121.3791 121.345 124.9183 113.7367 119.386 121.035 119.5703 120.7349 118.1617 121.1034 120.8543 119.6169 119.5285 119.6921 120.3547 119.9527 119.9144 120.54 119.5446 119.9195 120.5529 119.5271 119.5004 113.8864 126.6131 120.2195 119.7522 120.0283 120.1941 119.8381 119.9678 119.8594 120.0632 120.0774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 34 34 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 12 12 4 4 7 7 4 4 22 22 23 23 5 5 13 13 5 5 11 11 4 4 24 24 6 6 17 17 6 6 16 16 8 8 18 18 8 8 11 11 5 5 25 25 7 7 26 26 12 12 27 27 9 9 29 29 9 9 30 30 16 16 31 31 17 17 32 32 2 2 4 4 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 12 12 12 12 9 9 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 16 16 16 16 17 17 17 17 11 11 11 11 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 10 7 12 7 12 9 22 23 9 22 23 10 24 10 24 11 13 11 13 14 25 14 25 16 17 16 17 16 17 1 10 1 10 15 26 15 26 11 18 11 18 19 29 19 29 20 30 20 30 1 7 1 7 2 3 2 3 15 27 15 27 14 28 14 28 13 28 13 28 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 33 -0.0268 -179.968 -179.4586 1.1992 -3.288 177.3698 74.7726 -49.0598 -163.532 -101.4661 134.7015 20.2293 2.8852 -178.0518 179.1449 -1.7921 1.6466 -178.6566 -179.0047 0.6921 178.6826 -2.3951 -0.6486 178.2736 47.6183 -134.1078 169.8371 -11.8891 -74.2686 104.0053 -179.6875 0.3918 0.6136 -179.3072 -0.2078 179.8361 179.5019 -0.4542 -0.6908 179.1403 -179.7323 0.0988 178.5542 -1.8217 0.2927 179.9168 -178.338 1.4145 -0.0462 179.7063 179.1608 -0.9218 -0.6627 179.2547 -179.0522 1.0115 0.7797 -179.1566 0.1176 179.9435 -178.8206 1.0053 -0.3172 179.9201 179.6376 -0.1252 0.3644 -179.8719 -179.4616 0.3021 -0.3091 179.6979 -179.9369 0.0701 -0.1854 179.9018 -179.9405 0.1468 0.0779 -179.9474 -179.9291 0.0456 0.1699 -179.8047 -179.9174 0.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 10316 LenP2D= 33637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.83D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00457 0.01028 0.01214 0.01271 0.01443 0.01482 0.01563 0.01658 0.01692 0.01886 0.02035 0.02052 0.02060 0.02081 0.02091 0.02094 0.02097 0.02106 0.02110 0.02112 0.02115 0.02117 0.02120 0.02131 0.02151 0.02167 0.02283 0.04564 0.05958 0.06264 0.10323 0.13518 0.15304 0.15994 0.15997 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16018 0.16179 0.21976 0.21998 0.22001 0.22102 0.22589 0.22841 0.23498 0.23601 0.24042 0.24722 0.24999 0.25012 0.25062 0.25114 0.25453 0.30745 0.31247 0.31721 0.31849 0.32141 0.32873 0.33218 0.34026 0.34658 0.34803 0.34868 0.34872 0.34912 0.34976 0.35005 0.35093 0.36659 0.37939 0.39597 0.40302 0.41056 0.41646 0.41723 0.43561 0.44564 0.45121 0.45780 0.45794 0.46178 0.46552 0.47324 0.47789 0.47906 0.50587 0.52133 0.78410 0.95711 RFO step: Lambda=-4.19745687D-07. 1 2 3 0.00169216 0.00000169 0.00000000 0.00000205 0.00000188 0.00000188 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.40384 2.62678 1.88473 2.39168 2.68685 2.80836 2.59111 2.70003 2.68682 2.88886 2.09001 2.08858 2.84120 2.68055 2.63508 2.06945 2.67593 2.67676 2.79095 2.80450 2.65636 2.06466 2.65319 2.06942 2.68204 2.07000 2.06874 2.66886 2.07126 2.66999 2.07474 2.67262 2.07015 2.67161 2.07028 2.07001 1.87786 2.11249 2.09148 2.07915 2.06819 2.11825 2.09672 2.00285 1.90216 1.85760 1.92297 1.91078 1.86133 2.14428 2.07398 2.06492 2.18137 2.03902 2.06279 2.11738 2.08328 2.08155 2.09428 1.98755 2.20134 2.10209 2.19439 1.98670 2.09023 2.10958 2.08304 2.11455 2.03724 2.13139 2.10515 2.08224 2.09578 2.08571 2.10119 2.09628 2.09909 2.09427 2.08978 2.10323 2.09145 2.08850 2.11201 2.00422 2.16696 2.09934 2.08946 2.09438 2.09475 2.09245 2.09597 2.08837 2.09737 2.09743 -0.00070 3.13947 3.11955 -0.01346 -0.00964 3.14054 1.25214 -0.91344 -2.91473 -1.90176 2.21583 0.21454 0.00118 3.14041 -3.12825 0.01098 0.01406 -3.12672 -3.13601 0.00639 3.12518 -0.04433 -0.00769 3.10599 0.63168 -2.55763 2.78620 -0.40312 -1.45526 1.63861 3.13560 -0.00949 -0.00680 3.13130 -0.00040 3.14048 -3.14122 -0.00034 0.00325 3.13961 -3.13595 0.00041 3.09321 -0.05856 -0.00070 3.13071 -3.08823 0.05015 0.00663 -3.13817 3.13870 0.00082 0.00303 -3.13485 -3.12501 0.01511 0.01098 -3.13209 0.00297 3.13811 -3.11113 0.02401 -0.00428 3.14144 3.13807 0.00060 0.00299 3.14047 -3.13210 0.00538 -0.00488 3.13619 -3.13632 0.00475 -0.00698 3.14036 3.13782 0.00197 0.00455 -3.14105 -3.13652 0.00107 0.00136 -3.13623 3.13719 -0.00040 -0.00001 0.00004 0.00002 0.00007 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00001 0.00001 0.00003 -0.00004 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00006 -0.00008 0.00005 0.00000 0.00000 0.00002 0.00001 0.00004 0.00004 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00006 -0.00007 0.00007 -0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 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 -0.00025 -0.00010 -0.00009 -0.00022 0.00025 0.00022 0.00000 0.00005 0.00005 -0.00023 -0.00002 0.00010 0.00002 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00043 0.00011 0.00006 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0.00009 0.00045 0.00014 0.00022 -0.00009 0.00215 -0.00039 0.00202 -0.00051 -0.00022 -0.00036 -0.00011 -0.00024 -0.00003 -0.00004 -0.00009 -0.00010 0.00027 0.00021 0.00032 0.00026 -0.00025 -0.00019 -0.00024 -0.00018 -0.00021 -0.00016 -0.00031 -0.00025 -0.00020 -0.00020 0.00010 0.00011 0.00023 0.00001 0.00017 -0.00005 -0.00002 0.00019 -0.00003 0.00019 0.00008 0.00013 0.00009 0.00023 -0.00029 -0.00044 0.00005 -0.00007 -0.00001 0.00033 0.00001 -0.00011 0.00015 0.00001 -0.00007 0.00004 -0.00007 0.00006 -0.00035 0.00001 -0.00007 0.00009 0.00010 -0.00007 -0.00005 0.00001 -0.00001 0.00009 0.00001 -0.00010 0.00002 -0.00010 -0.00002 0.00000 0.00000 0.00001 0.00004 -0.00008 -0.00015 0.00024 0.00006 0.00006 -0.00011 -0.00012 -0.00003 -0.00009 -0.00012 0.00022 0.00016 0.00007 -0.00001 -0.00006 0.00009 0.00011 -0.00020 0.00029 -0.00008 -0.00020 0.00009 0.00000 -0.00009 0.00019 -0.00002 -0.00016 0.00019 -0.00012 -0.00008 0.00006 -0.00013 0.00007 -0.00008 -0.00005 0.00013 -0.00005 0.00009 -0.00003 0.00011 0.00001 -0.00012 0.00014 -0.00016 0.00002 -0.00003 -0.00050 0.00053 0.00000 -0.00006 0.00006 0.00000 0.00003 -0.00003 -0.00005 0.00008 -0.00003 0.00073 0.00025 -0.00019 -0.00069 -0.00072 -0.00121 0.00047 0.00074 0.00062 0.00099 0.00126 0.00114 0.00003 0.00044 -0.00048 -0.00007 -0.00007 -0.00007 0.00042 0.00042 0.00007 -0.00016 -0.00043 -0.00066 -0.00312 -0.00276 -0.00334 -0.00298 -0.00309 -0.00273 -0.00074 0.00141 -0.00074 0.00141 -0.00002 -0.00009 -0.00002 -0.00009 0.00146 0.00122 0.00104 0.00080 0.00033 0.00026 -0.00003 -0.00010 -0.00060 -0.00025 -0.00023 0.00011 0.00024 -0.00204 0.00052 -0.00177 0.00060 0.00010 0.00034 -0.00016 0.00004 -0.00005 0.00027 0.00019 -0.00037 -0.00034 -0.00029 -0.00027 0.00036 0.00034 0.00044 0.00042 0.00028 0.00021 0.00035 0.00028 0.00025 0.00024 -0.00010 -0.00010 -0.00027 -0.00002 -0.00020 0.00004 0.00000 -0.00024 0.00001 -0.00023 -0.00016 0.00003 0.00000 0.00000 -0.00004 -0.00022 0.00005 -0.00003 0.00003 0.00009 -0.00001 -0.00001 0.00017 0.00001 -0.00006 0.00000 -0.00006 0.00007 0.00008 0.00011 -0.00001 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00007 0.00000 -0.00004 0.00001 -0.00004 0.00000 0.00004 0.00001 0.00000 0.00009 0.00002 -0.00006 0.00005 0.00002 0.00002 -0.00004 0.00002 0.00001 0.00013 -0.00011 0.00004 -0.00008 0.00009 0.00001 -0.00010 0.00006 -0.00008 0.00002 0.00021 -0.00017 -0.00004 0.00005 0.00000 -0.00005 0.00008 0.00007 -0.00015 0.00004 -0.00003 -0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00005 -0.00006 0.00003 -0.00003 0.00001 0.00009 -0.00023 0.00014 0.00001 -0.00005 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00045 -0.00017 -0.00023 -0.00047 -0.00111 -0.00135 0.00059 0.00071 0.00074 0.00146 0.00159 0.00162 0.00078 0.00104 -0.00009 0.00018 -0.00042 -0.00010 -0.00017 0.00015 0.00012 -0.00006 -0.00014 -0.00031 -0.00231 -0.00218 -0.00237 -0.00224 -0.00251 -0.00238 -0.00241 0.00213 -0.00273 0.00181 -0.00003 -0.00015 0.00028 0.00016 0.00113 0.00100 0.00087 0.00073 0.00009 0.00012 -0.00004 -0.00001 -0.00015 -0.00011 -0.00002 0.00002 0.00239 -0.00243 0.00254 -0.00228 0.00038 -0.00027 0.00024 -0.00041 0.00001 -0.00008 0.00018 0.00009 -0.00010 -0.00014 0.00003 -0.00001 0.00011 0.00015 0.00020 0.00024 0.00007 0.00006 0.00004 0.00003 0.00005 0.00005 0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 -0.00005 -0.00002 -0.00004 2.40368 2.62681 1.88473 2.39169 2.68681 2.80814 2.59115 2.70000 2.68685 2.88895 2.09000 2.08857 2.84137 2.68057 2.63502 2.06946 2.67587 2.67683 2.79103 2.80461 2.65635 2.06469 2.65322 2.06941 2.68204 2.07000 2.06875 2.66893 2.07126 2.66995 2.07476 2.67258 2.07015 2.67165 2.07028 2.07002 1.87794 2.11251 2.09142 2.07921 2.06820 2.11828 2.09668 2.00287 1.90217 1.85773 1.92286 1.91082 1.86125 2.14437 2.07400 2.06482 2.18143 2.03894 2.06281 2.11759 2.08311 2.08152 2.09433 1.98755 2.20129 2.10217 2.19446 1.98655 2.09027 2.10955 2.08302 2.11457 2.03727 2.13135 2.10513 2.08224 2.09579 2.08569 2.10121 2.09627 2.09910 2.09432 2.08971 2.10325 2.09142 2.08851 2.11210 2.00399 2.16710 2.09935 2.08941 2.09442 2.09476 2.09245 2.09596 2.08836 2.09740 2.09742 -0.00025 3.13929 3.11932 -0.01393 -0.01075 3.13918 1.25273 -0.91273 -2.91399 -1.90030 2.21742 0.21616 0.00196 3.14145 -3.12834 0.01115 0.01364 -3.12682 -3.13618 0.00654 3.12530 -0.04439 -0.00782 3.10568 0.62938 -2.55981 2.78383 -0.40536 -1.45777 1.63623 3.13319 -0.00737 -0.00953 3.13310 -0.00043 3.14033 -3.14094 -0.00018 0.00438 3.14061 -3.13509 0.00114 3.09330 -0.05844 -0.00074 3.13070 -3.08838 0.05004 0.00661 -3.13815 3.14109 -0.00161 0.00557 -3.13713 -3.12463 0.01484 0.01122 -3.13250 0.00298 3.13803 -3.11095 0.02410 -0.00437 3.14130 3.13810 0.00059 0.00310 3.14062 -3.13190 0.00562 -0.00481 3.13625 -3.13628 0.00478 -0.00693 3.14040 3.13782 0.00197 0.00451 -3.14106 -3.13655 0.00107 0.00133 -3.13628 3.13717 -0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000021 0.007927 0.001692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.233865e-06 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 R34 R35 R36 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 16 16 17 17 19 19 20 20 21 11 18 34 18 5 6 8 7 12 9 22 23 11 13 10 24 16 17 11 18 14 25 15 26 15 27 28 19 29 20 30 21 31 21 32 33 1.2721 1.39 0.9974 1.2656 1.4218 1.4861 1.3712 1.4288 1.4218 1.5287 1.106 1.1052 1.5035 1.4185 1.3944 1.0951 1.416 1.4165 1.4769 1.4841 1.4057 1.0926 1.404 1.0951 1.4193 1.0954 1.0947 1.4123 1.0961 1.4129 1.0979 1.4143 1.0955 1.4138 1.0955 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 18 5 5 6 4 4 7 4 4 4 9 9 22 5 5 11 4 4 10 6 6 16 8 8 11 1 1 7 5 5 14 7 7 15 12 12 15 13 13 14 9 9 19 9 9 20 2 2 3 16 16 21 17 17 21 19 19 20 2 4 4 4 5 5 5 6 6 6 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 21 21 21 34 6 8 8 7 12 12 9 22 23 22 23 23 11 13 13 10 24 24 16 17 17 11 18 18 7 10 10 14 25 25 15 26 26 15 27 27 14 28 28 19 29 29 20 30 30 3 10 10 21 31 31 21 32 32 20 33 33 107.5932 121.0366 119.8329 119.1267 118.4983 121.3669 120.1329 114.755 108.9855 106.4327 110.178 109.4796 106.6465 122.8582 118.8305 118.3112 124.9832 116.8274 118.1892 121.3169 119.3631 119.2643 119.9934 113.8782 126.1277 120.4407 125.7292 113.8298 119.7614 120.87 119.3495 121.1549 116.7252 122.1199 120.6161 119.3036 120.0793 119.5026 120.3892 120.1078 120.2689 119.993 119.7355 120.506 119.8313 119.6625 121.009 114.8335 124.1574 120.2836 119.7175 119.9989 120.0206 119.8885 120.0901 119.6549 120.1706 120.1741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 34 34 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 12 12 4 4 7 7 4 4 22 22 23 23 5 5 13 13 5 5 11 11 4 4 24 24 6 6 17 17 6 6 16 16 8 8 18 18 8 8 11 11 5 5 25 25 7 7 26 26 12 12 27 27 9 9 29 29 9 9 30 30 16 16 31 31 17 17 32 2 2 4 4 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 18 18 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 12 12 12 12 9 9 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 16 16 16 16 17 17 17 17 11 11 11 11 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 10 7 12 7 12 9 22 23 9 22 23 10 24 10 24 11 13 11 13 14 25 14 25 16 17 16 17 16 17 1 10 1 10 15 26 15 26 11 18 11 18 19 29 19 29 20 30 20 30 1 7 1 7 2 3 2 3 15 27 15 27 14 28 14 28 13 28 13 28 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 -0.0403 179.8781 178.7369 -0.771 -0.5525 179.9396 71.7426 -52.3365 -167.002 -108.963 126.9579 12.2924 0.0675 179.932 -179.2356 0.6289 0.8057 -179.148 -179.6801 0.3661 179.0596 -2.54 -0.4404 177.96 36.1929 -146.5415 159.6374 -23.097 -83.3802 93.8854 179.6566 -0.5438 -0.3895 179.4102 -0.0228 179.9365 -179.9786 -0.0193 0.186 179.8865 -179.6768 0.0236 177.228 -3.3552 -0.0403 179.3765 -176.9425 2.8736 0.3799 -179.8041 179.8344 0.0471 0.1735 -179.6137 -179.0498 0.8656 0.629 -179.4556 0.1702 179.8004 -178.2546 1.3756 -0.245 179.9913 179.7979 0.0342 0.1713 179.9357 -179.4561 0.3083 -0.2796 179.6904 -179.6979 0.2721 -0.4 179.9292 179.7836 0.1129 0.2607 -179.9687 -179.7093 0.0613 0.0777 -179.6929 179.7478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:21,19,20,15,14,16,17,13,12,6,8,9,7,10,5,11,18,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:34O1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s8;s1s7s10;s5;s7;s12;s13s14;s9;s9;s2s3s10;s16;s17;s19s20;s6;s6;s8;s12;s13;s14;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.550451 0.000000 4.156887 2.235262 0.000000 4.111203 4.787148 4.199703 0.000000 3.642323 5.074392 5.088179 1.430928 0.000000 5.601799 6.077952 5.071824 1.491423 2.542769 0.000000 2.364434 4.266452 4.881875 2.442259 1.409994 3.819005 0.000000 3.608429 3.615600 2.821139 1.378728 2.438135 2.468235 2.803730 0.000000 6.337682 6.864732 5.845468 2.501512 3.234670 1.511411 4.499481 3.401360 0.000000 2.381390 2.370368 2.399145 2.418352 2.850321 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3.499573 0.000000 2.448172 2.422283 2.431766 2.452935 2.879383 3.785734 2.497205 1.394425 4.738223 0.000000 1.272057 2.939462 3.796762 2.923017 2.575462 4.407875 1.503497 2.486906 5.256740 1.476907 0.000000 4.882074 6.609641 6.447572 2.479437 1.421803 2.928766 2.470344 3.723570 3.273217 4.301176 3.868413 0.000000 2.824821 5.375040 6.226357 3.741878 2.451167 4.982413 1.418488 4.204770 5.553231 3.801053 2.509086 2.826616 0.000000 5.077290 7.255401 7.468022 3.755401 2.445742 4.334232 2.836893 4.862478 4.573469 5.149011 4.339517 1.405686 2.438896 0.000000 4.228820 6.731303 7.380639 4.255779 2.834296 5.197000 2.458464 5.063467 5.575542 4.955629 3.813673 2.454053 1.404010 1.419272 0.000000 6.314341 6.759632 5.685018 2.997428 3.611998 2.567583 4.647414 3.637521 1.416042 4.666504 5.176181 3.848793 5.634825 4.999762 5.794509 0.000000 7.771371 8.419292 7.185091 3.771274 4.286294 2.543027 5.668947 4.832725 1.416482 6.095989 6.539632 3.893378 6.508678 5.053743 6.265543 2.443895 0.000000 3.099176 1.390034 1.265625 3.726707 4.350580 4.854675 3.922143 2.412942 5.791805 1.484076 2.639753 5.770458 5.131801 6.629837 6.368379 5.605153 7.168060 0.000000 7.464217 7.952059 6.897371 4.383316 4.830156 3.862224 5.815829 5.022039 2.452731 5.973891 6.400047 4.826897 6.639886 5.800405 6.645100 1.412302 2.820404 6.854269 0.000000 8.735363 9.405406 8.178331 4.948059 5.358046 3.848314 6.665375 5.947182 2.456540 7.148969 7.549280 4.868762 7.401696 5.853931 7.066230 2.825996 1.412899 8.183404 2.444888 0.000000 8.602696 9.202326 8.056364 5.197598 5.587642 4.366895 6.730971 6.028367 2.839277 7.100114 7.491811 5.273125 7.461968 6.192697 7.239602 2.451391 2.448206 8.050608 1.414291 1.413753 0.000000 6.136424 6.791512 5.722740 2.121602 2.769867 1.105987 4.117742 3.217368 2.174071 4.445517 4.892897 2.789923 5.108978 4.121896 5.122742 3.449402 2.651205 5.577252 4.614425 4.055309 4.859908 0.000000 6.058117 5.997302 4.465220 2.087910 3.396316 1.105227 4.528309 2.481773 2.164570 3.870957 4.805459 3.987803 5.801209 5.387016 6.165274 3.031960 3.082478 4.645911 4.294293 4.330527 4.823139 1.773434 0.000000 4.577855 3.924231 2.354376 2.105860 3.392008 2.608588 3.881242 1.095107 3.603482 2.141585 3.472717 4.583520 5.299322 5.819350 6.124344 3.749824 4.886347 2.542852 5.091632 5.978999 6.067423 3.435365 2.152553 0.000000 5.859504 7.340764 6.868236 2.736863 2.193020 2.585048 3.465661 4.100393 2.688084 4.948752 4.763417 1.092572 3.918761 2.162217 3.438180 3.534376 2.985419 6.361346 4.405054 3.984575 4.599149 2.261633 3.671681 4.768082 0.000000 2.431386 5.194359 6.435585 4.594504 3.425171 5.930919 2.146736 4.808174 6.536221 4.102826 2.646667 3.921031 1.095091 3.447843 2.192133 6.509029 7.552965 5.240980 7.498029 8.425832 8.403306 6.108591 6.670408 5.890549 5.013244 0.000000 6.148204 8.349407 8.499179 4.639521 3.435632 4.967591 3.932272 5.836880 5.026465 6.216253 5.434830 2.164047 3.432511 1.095397 2.184633 5.528201 5.220774 7.699732 6.148772 5.881346 6.316005 4.615417 6.049290 6.738931 2.477430 4.360902 0.000000 4.877274 7.529813 8.361869 5.350497 3.929020 6.265370 3.450073 6.131739 6.581063 5.930113 4.682455 3.443425 2.173648 2.184389 1.094732 6.767254 7.182825 7.296976 7.515660 7.898850 8.053970 6.139876 7.247672 7.201613 4.337022 2.540112 2.517437 0.000000 5.480783 5.782885 4.824380 2.701639 3.358134 2.782273 4.128063 2.996970 2.181348 3.837830 4.403210 3.957017 5.205200 5.067099 5.612309 1.096065 3.439542 4.687576 2.175210 3.922028 3.441860 3.804768 3.136673 3.162544 3.934231 5.961122 5.767401 6.603677 0.000000 8.158864 8.845196 7.587923 4.075762 4.557012 2.739289 5.984232 5.193740 2.181525 6.487516 6.914888 4.037237 6.783373 5.166016 6.454316 3.440124 1.097907 7.580362 3.918301 2.176479 3.440749 2.408047 3.218237 5.237435 3.022085 7.854770 5.238365 7.347879 4.349241 0.000000 7.622150 8.030178 7.088761 5.040070 5.430533 4.739938 6.220658 5.494954 3.442698 6.272795 6.668940 5.540410 6.997127 6.404051 7.089644 2.174529 3.915864 7.036149 1.095476 3.438633 2.179348 5.576624 5.117616 5.566138 5.265736 7.751654 6.791584 7.910456 2.499005 5.013760 0.000000 9.730888 10.455162 9.195758 5.895751 6.248419 4.718751 7.585269 6.944180 3.446872 8.169853 8.541688 5.604601 8.244251 6.489704 7.779613 3.921530 2.176963 9.220702 3.439398 1.095543 2.179898 4.740314 5.170436 6.959243 4.631587 9.292103 6.356411 8.548176 5.017562 2.502170 4.346491 0.000000 9.517819 10.128000 9.001505 6.265316 6.595826 5.462206 7.687072 7.066878 3.934678 8.093062 8.450638 6.220895 8.339896 7.026348 8.057793 3.443908 3.441763 9.009701 2.181129 2.180683 1.095403 5.934586 5.894381 7.093291 5.552364 9.255338 7.059007 8.801574 4.345629 4.345882 2.512535 2.513597 0.000000 3.752011 0.997356 2.347337 5.641621 6.112191 6.794320 5.403411 4.350715 7.698465 3.261432 3.928475 7.528458 6.372391 8.226021 7.727175 7.393647 9.086440 1.940357 8.554672 10.055096 9.821536 7.497418 6.540038 4.406374 8.210182 6.173864 9.318030 8.526192 6.403359 9.518419 8.588456 11.107622 10.728852 0.000000 0.4487820 0.2160762 0.1624626 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= 229 229 230 230 230 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 10268 LenP2D= 33376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.90D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -934.440116493847 -933.862298524631 0.577817969216 -934.498999323695 -0.636700799064 -934.750794697917 -0.251795374222 -934.789923407854 -0.039128709937 -934.837640057870 -0.047716650016 -934.841595611361 -0.003955553490 -934.842372339530 -0.000776728170 -934.842432998664 -0.000060659134 -934.842443329537 -0.000010330873 -934.842444251280 -0.000000921743 -934.842444170106 0.000000081174 -934.842444620527 -0.000000450420 -934.842445204926 -0.000000584399 -934.842445418041 -0.000000213116 -934.842445424827 -0.000000006786 -934.842445425026 -0.000000000199 -934.842445425096 -0.000000000070 -934.842445425075 0.000000000021 -934.842445425 19 9.312404446213e+02 -5.293011594474e+03 1.870456640774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.51694760e+00 -8.56346065e-01 5.20542115e-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 32 33 34 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.074073005 -0.015873656 -0.036411788 -0.026772710 -0.005721390 -0.012895047 0.028848344 0.056247018 0.027599364 0.002524575 0.005922424 0.003305665 0.008606037 0.013494683 0.009124542 -0.005218907 -0.002884070 0.011500309 -0.004914086 0.001731778 -0.002145220 0.011999654 -0.001896849 0.007446816 -0.002809146 -0.004300849 0.008101276 -0.007320625 -0.001442422 -0.004445138 0.066057480 0.004455286 0.030298400 0.006011355 0.004668367 0.004545889 -0.009934781 0.000335687 -0.004234550 0.006594084 -0.009925367 0.000032161 -0.002728943 -0.008912198 -0.003779860 -0.005257362 0.004072533 -0.001800493 0.001305668 -0.001753094 0.002083403 -0.014262469 -0.027303711 -0.013751726 -0.002283070 0.007043998 -0.008086314 0.010039464 -0.005389858 0.001479073 0.008659587 0.000455341 -0.006727264 -0.000162487 0.005303917 -0.005455746 -0.005886972 -0.005463390 -0.005833407 -0.002460911 -0.007362327 -0.002553219 0.002679203 -0.000013688 0.000855741 0.000945887 0.002379920 0.001124993 0.002322042 -0.001800223 0.000335946 -0.001161971 -0.003716300 -0.001659117 -0.003840791 0.001683827 -0.000398958 -0.000510568 -0.003481143 0.005083735 -0.000237312 0.002222164 -0.002846232 0.003578330 -0.002219205 0.000317211 0.003205286 0.000220263 -0.002794472 0.006459123 -0.000777469 0.002584025 0.074073005 0.014493687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -934.857560820229 -934.857977323198 -0.000416502969 -934.857971098511 0.000006224687 -934.857979615504 -0.000008516994 -934.858146443250 -0.000166827746 -934.858143571840 0.000002871410 -934.858147172600 -0.000003600760 -934.858147093349 0.000000079251 -934.858147216521 -0.000000123172 -934.858147219186 -0.000000002665 -934.858147219628 -0.000000000442 -934.858147219684 -0.000000000056 -934.858147219688 -0.000000000004 -934.858147220 13 9.303133055605e+02 -5.254335486988e+03 1.851571865224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798016 -18.750995 -18.726248 -14.090036 -10.030458 -9.978938 -9.976331 -9.976236 -9.975491 -9.941376 -9.929672 -9.928234 -9.928160 -9.927976 -9.927542 -9.926742 -9.925301 -9.924901 -9.924669 -9.919782 -9.916189 -1.006509 -0.935585 -0.923015 -0.919117 -0.802079 -0.793677 -0.756904 -0.721733 -0.704886 -0.696312 -0.694283 -0.655675 -0.617412 -0.596616 -0.572286 -0.564812 -0.553878 -0.541478 -0.508730 -0.495576 -0.479720 -0.474258 -0.442502 -0.438377 -0.424356 -0.417821 -0.416721 -0.413963 -0.407124 -0.399510 -0.392820 -0.391790 -0.387221 -0.382715 -0.371685 -0.345069 -0.339743 -0.335033 -0.334372 -0.323280 -0.322915 -0.322041 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0.745438 0.781493 0.798609 0.830953 0.833348 0.835790 0.867208 0.869039 0.879093 0.883164 0.896297 0.910369 0.926495 0.942181 0.953580 0.973540 0.981966 1.001428 1.006884 1.028999 1.044848 1.055730 1.061770 1.082788 1.109201 1.125086 1.138920 1.162478 1.167462 1.189051 1.202472 1.240915 1.270964 1.305196 1.323961 1.346749 1.358223 1.479042 1.484576 1.539399 1.609937 1.722449 1.752053 22.252535 22.305090 22.444448 22.508679 22.518500 22.537542 22.558204 22.577279 22.586516 22.631719 22.645008 22.662555 22.673326 22.694495 22.722486 22.756841 22.773426 31.504951 41.482151 41.556905 41.582303 29.115575 29.117487 29.117198 22.045125 15.956813 15.954960 15.954396 15.956832 15.953311 15.955382 15.952554 15.954869 15.952042 15.954219 15.955472 15.955914 15.955458 15.954746 15.956285 15.955411 15.953980 2.495810 1.931464 2.644646 2.723767 1.498490 1.542616 1.616157 1.652214 1.682314 1.629977 1.624519 1.676359 1.672840 1.561739 1.555821 1.579211 1.668798 1.464369 1.522342 1.276160 1.176999 1.407391 1.263748 1.478086 1.464014 1.430770 1.695998 1.263673 1.470818 1.627250 1.267685 1.359885 1.910719 1.338620 1.309069 1.748209 1.285444 1.561665 1.418492 2.138565 1.298082 1.429339 1.416237 1.768568 2.093410 1.537075 1.145999 1.239759 1.277294 2.460532 1.810190 2.415424 1.699570 1.742431 1.423493 1.385090 1.693850 1.950728 1.714526 1.800884 1.624767 1.360557 1.352204 1.424590 1.364910 1.620323 1.172985 1.275031 1.831036 1.420616 1.310396 1.368352 1.314003 1.567080 1.443777 1.739354 2.038584 1.678933 1.867391 1.335640 1.201622 1.542725 1.453727 1.386296 1.349148 1.341226 1.503490 1.437602 1.463347 1.486104 1.286998 1.445379 1.357287 1.577126 1.869436 2.380412 1.666335 1.590302 1.387207 1.759664 1.505524 1.725682 1.677650 1.959849 1.723763 1.858658 1.995276 2.024816 1.691956 1.538454 1.574312 1.956234 1.668857 1.802248 1.865685 1.762059 1.964652 2.072278 1.862162 2.080368 2.216629 2.011974 1.853436 2.079733 2.258629 1.963224 1.807743 1.831499 2.223040 2.075707 2.233939 1.991067 2.162376 2.866313 2.105383 2.321989 2.048746 3.168153 2.497024 3.258541 2.472721 2.191802 2.279863 1.898834 2.630077 2.173913 2.522454 2.732929 2.652140 2.335161 2.512954 2.529661 2.467554 2.615635 2.575964 2.554176 2.549217 2.699952 2.742511 2.813560 2.613058 2.893321 2.896625 2.900445 2.882610 2.910296 2.882025 2.906269 2.917118 2.947342 2.958816 3.009180 2.824249 2.840352 2.857104 2.901840 2.586186 2.847602 2.730605 2.703491 2.867933 3.067908 2.759639 2.814615 2.991487 2.811554 2.862157 2.866780 2.935152 3.043521 3.903956 4.899954 5.188320 5.146913 57.411180 57.406827 57.408107 57.409902 57.403299 57.406341 57.403849 57.405572 57.400619 57.393853 57.400984 57.396954 57.399134 57.402552 57.386207 57.381889 57.382437 80.070560 105.852963 105.841423 105.843299 9.303133055605D+02 PT2953.300S 2018-03-27T17:26:04.000+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 32 33 34 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.174811 -0.390693 -0.261496 -0.163962 0.306574 -0.632613 0.146504 -0.299455 0.547191 0.043187 0.085507 -0.321082 -0.365533 -0.246381 -0.250429 -0.361008 -0.454741 0.105265 -0.230737 -0.222689 -0.240597 0.251349 0.247061 0.288844 0.258914 0.283163 0.234036 0.240129 0.251884 0.239750 0.237109 0.234717 0.238377 0.376665 0.00000 -9.97894 -9.97633 -9.97624 -9.97549 -9.94138 -9.92967 -9.92823 -9.92816 -9.92798 -9.92754 -9.92674 -9.92530 -9.92490 -9.92467 -9.91978 -9.91619 -1.00651 -0.93558 -0.92301 -0.91912 -0.80208 -0.79368 -0.75690 -0.72173 -0.70489 -0.69631 -0.69428 -0.65568 -0.61741 -0.59662 -0.57229 -0.56481 -0.55388 -0.54148 -0.50873 -0.49558 -0.47972 -0.47426 -0.44250 -0.43838 -0.42436 -0.41782 -0.41672 -0.41396 -0.40712 -0.39951 -0.39282 -0.39179 -0.38722 -0.38271 -0.37168 -0.34507 -0.33974 -0.33503 -0.33437 -0.32328 -0.32292 -0.32204 -0.31768 -0.31321 -0.26442 -0.25138 -0.24630 -0.24287 -0.23784 -0.22552 -0.20511 -0.18464 -0.09105 -0.08213 -0.06079 -0.05899 -0.03784 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1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13254 0.85914 0.97585 0.86594 1.04929 1.30466 1.01071 0.24414 0.44007 0.34106 1.13241 0.85928 0.96043 0.89480 1.05103 1.14348 1.24063 0.27641 0.34406 0.47916 1.13252 0.85919 0.97193 0.85997 1.23289 1.09375 1.05145 0.43842 0.27793 0.37029 1.15916 0.83103 0.82188 0.72560 0.99450 0.99690 1.09751 0.13412 0.07406 0.32572 1.17435 0.81383 0.76124 0.35666 0.93010 0.83109 0.82137 -0.12151 -0.00675 0.14564 1.17428 0.81413 0.73008 0.71913 0.78431 0.97263 0.89629 0.07150 0.27420 0.14905 1.17433 0.81377 0.75047 0.48421 0.88118 0.91883 0.81477 -0.14334 -0.02447 0.17082 1.17440 0.81389 0.76539 0.51910 0.89665 0.88583 0.80033 0.11399 0.15424 0.18376 1.17439 0.81401 0.75607 0.37563 0.89093 0.80835 0.88638 -0.13886 0.09640 -0.16767 1.17425 0.81392 0.74033 0.49014 0.88444 0.89042 0.86322 -0.04799 -0.07750 0.17558 1.17451 0.81371 0.77782 0.34906 0.85032 0.89896 0.75674 0.08339 0.06439 0.15898 1.17432 0.81404 0.75074 0.52574 0.92017 0.89872 0.81539 0.15831 0.01931 0.23705 1.17439 0.81398 0.75552 0.57165 0.94088 0.89603 0.77211 0.17574 0.06047 0.20313 1.17443 0.81409 0.75633 0.55321 0.90706 0.91639 0.77634 0.06092 0.09896 0.18443 1.17440 0.81413 0.75374 0.54361 0.89104 0.92803 0.79107 -0.00041 0.14175 0.21229 1.17438 0.81403 0.75132 0.55882 0.93374 0.79259 0.88997 0.15990 0.21641 0.06732 1.17438 0.81407 0.75019 0.55792 0.90598 0.80316 0.90660 0.07008 0.24126 0.20908 1.17461 0.81385 0.80259 0.24834 0.79986 0.89778 0.74935 0.10090 0.14803 0.15998 1.17442 0.81412 0.75660 0.53096 0.90259 0.78784 0.91144 -0.02789 0.21205 0.16503 1.17442 0.81415 0.75620 0.52579 0.92513 0.78924 0.88815 0.13367 0.20084 0.01024 1.17443 0.81416 0.75635 0.53780 0.92072 0.78438 0.89574 0.09505 0.17931 0.08006 0.51191 0.23599 0.51066 0.24655 0.50657 0.20415 0.51607 0.22406 0.50777 0.20437 0.51521 0.25208 0.51492 0.24752 0.51488 0.23660 0.51562 0.25038 0.51509 0.25063 0.51551 0.25238 0.51510 0.24985 0.47455 0.14859 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.223411 -0.381688 -0.288359 -0.160460 0.293986 -0.585589 0.159430 -0.307591 0.504358 0.093188 0.072113 -0.313790 -0.363903 -0.242165 -0.249641 -0.358487 -0.432725 0.104723 -0.227154 -0.217845 -0.237994 0.252104 0.242798 0.289286 0.259872 0.287862 0.232707 0.237561 0.248514 0.234002 0.234278 0.232109 0.235058 0.376853 0.00000 2.70844598e+00 -8.28786288e-01 5.30926317e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8842 -2.1066 1.3495 7.3247 -124.2095 -117.6075 -116.7155 -3.3589 -1.1232 -3.7498 -4.6986 1.9033 2.7953 -3.3589 -1.1232 -3.7498 111.6763 -63.4041 -14.2141 -25.6156 23.5119 3.2549 24.6959 6.7292 -37.8009 -11.1384 -5234.7184 -2477.7271 -632.3984 -162.0638 -94.7201 104.0561 -156.8781 58.4406 -175.3115 -1188.5257 -988.3541 -551.0204 -97.6020 93.9286 85.5179 0 -934.8581472 6.91E-9 5.349E-5 -3.4933225,1.4150707,2.0782518,-2.4972458,-0.8350576,-2.7878813 C01 [X(C17H13N1O3)] 2.708446 -0.8287863 0.5309263 @ 0.000067017 0.000030477 -0.000124409 -0.000027773 -0.000035371 -0.000020592 0.000005970 0.000070593 0.000030222 0.000056772 -0.000034596 0.000006418 0.000008131 0.000079299 0.000014502 -0.000076193 0.000024367 0.000042066 0.000102156 0.000006619 -0.000112190 -0.000009240 -0.000011506 -0.000030701 -0.000008889 0.000017937 -0.000009470 0.000023897 -0.000026560 -0.000138927 -0.000208121 -0.000065964 0.000352073 -0.000050933 -0.000034189 -0.000013679 -0.000005287 0.000010212 -0.000002277 0.000000611 -0.000001807 0.000016107 -0.000000496 -0.000004943 -0.000005216 0.000010050 -0.000022555 0.000034506 0.000043910 -0.000000242 -0.000046266 0.000081638 -0.000018624 -0.000038782 0.000027222 -0.000012647 -0.000015989 -0.000022378 -0.000011987 0.000042136 -0.000023320 0.000009482 -0.000010713 0.000016930 0.000000837 -0.000015689 0.000007408 -0.000007638 -0.000002645 -0.000012422 0.000007785 0.000022965 0.000006000 0.000001456 -0.000001346 -0.000002337 0.000002691 0.000001369 0.000004623 0.000007420 0.000003468 -0.000004057 -0.000001294 0.000012275 0.000002104 0.000004692 -0.000013621 -0.000004971 0.000007556 0.000016740 -0.000004047 -0.000000138 0.000009363 -0.000003327 -0.000003682 0.000005749 0.000005117 -0.000008661 0.000007980 -0.000005764 0.000020981 -0.000015429 266.18679999999983 AuxInfo=1/0/N:21,19,20,15,14,16,17,13,12,6,8,9,7,10,5,11,18,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:34O1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s8;s1s7s10;s5;s7;s12;s13s14;s9;s9;s2s3s10;s16;s17;s19s20;s6;s6;s8;s12;s13;s14;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000286421 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:21,19,20,15,14,16,17,13,12,6,8,9,7,10,5,11,18,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:34O1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s8;s1s7s10;s5;s7;s12;s13s14;s9;s9;s2s3s10;s16;s17;s19s20;s6;s6;s8;s12;s13;s14;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19109.inp" -scrdir="/scratch/" chk=000286421-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286421 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000337 0.000055 0.025430 0.009318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.201389e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1537.5921962314 236 556 236 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:21,19,20,15,14,16,17,13,12,6,8,9,7,10,5,11,18,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:34O1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s8;s1s7s10;s5;s7;s12;s13s14;s9;s9;s2s3s10;s16;s17;s19s20;s6;s6;s8;s12;s13;s14;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.786574 0.000000 4.361289 2.312282 0.000000 4.194101 4.864773 4.134037 0.000000 3.717636 5.204174 5.069818 1.421823 0.000000 5.679461 6.119348 4.946128 1.486119 2.531598 0.000000 2.411759 4.424713 4.924176 2.449819 1.428794 3.825022 0.000000 3.677878 3.655527 2.768580 1.371154 2.416883 2.464200 2.786470 0.000000 6.491451 7.030888 5.854344 2.539323 3.244601 1.528719 4.550191 3.499574 0.000000 2.448172 2.422283 2.431765 2.452936 2.879384 3.785734 2.497204 1.394425 4.738223 0.000000 1.272056 2.939462 3.796762 2.923017 2.575462 4.407875 1.503496 2.486906 5.256741 1.476907 0.000000 4.882074 6.609641 6.447571 2.479437 1.421803 2.928766 2.470344 3.723570 3.273216 4.301176 3.868413 0.000000 2.824821 5.375040 6.226357 3.741878 2.451168 4.982413 1.418489 4.204770 5.553231 3.801053 2.509086 2.826616 0.000000 5.077290 7.255401 7.468022 3.755401 2.445741 4.334232 2.836894 4.862478 4.573469 5.149011 4.339518 1.405686 2.438896 0.000000 4.228820 6.731303 7.380639 4.255779 2.834296 5.197000 2.458465 5.063467 5.575543 4.955629 3.813673 2.454054 1.404010 1.419273 0.000000 6.314341 6.759632 5.685018 2.997428 3.611998 2.567584 4.647414 3.637521 1.416043 4.666505 5.176182 3.848793 5.634825 4.999762 5.794510 0.000000 7.771370 8.419292 7.185090 3.771274 4.286294 2.543027 5.668947 4.832725 1.416482 6.095990 6.539632 3.893378 6.508679 5.053743 6.265544 2.443895 0.000000 3.099176 1.390034 1.265625 3.726707 4.350580 4.854675 3.922142 2.412942 5.791805 1.484075 2.639753 5.770458 5.131800 6.629836 6.368379 5.605153 7.168060 0.000000 7.464216 7.952059 6.897371 4.383316 4.830156 3.862224 5.815829 5.022038 2.452731 5.973891 6.400047 4.826897 6.639886 5.800404 6.645100 1.412302 2.820403 6.854268 0.000000 8.735363 9.405405 8.178331 4.948059 5.358046 3.848315 6.665376 5.947183 2.456539 7.148969 7.549281 4.868762 7.401697 5.853931 7.066231 2.825996 1.412899 8.183404 2.444888 0.000000 8.602695 9.202326 8.056364 5.197598 5.587641 4.366895 6.730971 6.028367 2.839277 7.100114 7.491811 5.273125 7.461968 6.192696 7.239602 2.451391 2.448206 8.050608 1.414290 1.413754 0.000000 6.136424 6.791512 5.722740 2.121602 2.769867 1.105987 4.117742 3.217368 2.174072 4.445517 4.892897 2.789923 5.108978 4.121896 5.122742 3.449402 2.651205 5.577252 4.614424 4.055309 4.859909 0.000000 6.058117 5.997302 4.465220 2.087910 3.396316 1.105227 4.528309 2.481774 2.164570 3.870958 4.805459 3.987803 5.801209 5.387017 6.165274 3.031960 3.082477 4.645911 4.294293 4.330527 4.823139 1.773434 0.000000 4.577855 3.924231 2.354376 2.105860 3.392009 2.608588 3.881242 1.095108 3.603483 2.141585 3.472718 4.583520 5.299322 5.819350 6.124344 3.749824 4.886347 2.542851 5.091632 5.978999 6.067423 3.435366 2.152553 0.000000 5.859504 7.340764 6.868236 2.736863 2.193020 2.585048 3.465661 4.100393 2.688084 4.948753 4.763417 1.092572 3.918761 2.162217 3.438181 3.534376 2.985419 6.361345 4.405054 3.984575 4.599149 2.261633 3.671681 4.768082 0.000000 2.431386 5.194359 6.435585 4.594505 3.425171 5.930920 2.146737 4.808174 6.536222 4.102827 2.646667 3.921032 1.095092 3.447844 2.192133 6.509030 7.552965 5.240980 7.498030 8.425833 8.403306 6.108591 6.670408 5.890550 5.013245 0.000000 6.148204 8.349406 8.499179 4.639521 3.435631 4.967591 3.932272 5.836879 5.026465 6.216253 5.434830 2.164048 3.432512 1.095397 2.184633 5.528201 5.220774 7.699732 6.148773 5.881347 6.316005 4.615417 6.049291 6.738932 2.477430 4.360902 0.000000 4.877274 7.529813 8.361869 5.350497 3.929021 6.265371 3.450073 6.131739 6.581063 5.930113 4.682455 3.443426 2.173648 2.184389 1.094732 6.767255 7.182826 7.296975 7.515660 7.898851 8.053971 6.139876 7.247673 7.201613 4.337023 2.540112 2.517437 0.000000 5.480783 5.782884 4.824380 2.701639 3.358134 2.782273 4.128063 2.996969 2.181348 3.837830 4.403210 3.957017 5.205200 5.067099 5.612309 1.096065 3.439542 4.687576 2.175210 3.922028 3.441860 3.804768 3.136673 3.162543 3.934231 5.961122 5.767401 6.603677 0.000000 8.158863 8.845196 7.587923 4.075762 4.557012 2.739289 5.984232 5.193740 2.181524 6.487516 6.914888 4.037237 6.783373 5.166015 6.454315 3.440124 1.097908 7.580362 3.918301 2.176479 3.440750 2.408047 3.218237 5.237435 3.022085 7.854771 5.238365 7.347880 4.349241 0.000000 7.622149 8.030177 7.088761 5.040069 5.430533 4.739938 6.220658 5.494954 3.442698 6.272796 6.668940 5.540410 6.997127 6.404051 7.089645 2.174529 3.915863 7.036148 1.095476 3.438633 2.179347 5.576624 5.117616 5.566138 5.265736 7.751654 6.791584 7.910456 2.499006 5.013759 0.000000 9.730888 10.455162 9.195759 5.895751 6.248419 4.718752 7.585269 6.944180 3.446872 8.169854 8.541689 5.604601 8.244252 6.489704 7.779614 3.921530 2.176964 9.220702 3.439397 1.095543 2.179898 4.740314 5.170436 6.959244 4.631587 9.292104 6.356412 8.548177 5.017562 2.502171 4.346491 0.000000 9.517819 10.127999 9.001505 6.265316 6.595825 5.462206 7.687072 7.066877 3.934678 8.093062 8.450638 6.220894 8.339896 7.026347 8.057793 3.443907 3.441763 9.009700 2.181129 2.180683 1.095402 5.934586 5.894381 7.093291 5.552364 9.255338 7.059007 8.801574 4.345629 4.345883 2.512534 2.513597 0.000000 3.752011 0.997356 2.347337 5.641621 6.112191 6.794320 5.403410 4.350715 7.698465 3.261432 3.928475 7.528457 6.372391 8.226021 7.727175 7.393646 9.086440 1.940357 8.554671 10.055096 9.821536 7.497417 6.540039 4.406374 8.210182 6.173864 9.318030 8.526192 6.403359 9.518419 8.588456 11.107622 10.728852 0.000000 C17H13NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:21,19,20,15,14,16,17,13,12,6,8,9,7,10,5,11,18,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:34O1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s8;s1s7s10;s5;s7;s12;s13s14;s9;s9;s2s3s10;s16;s17;s19s20;s6;s6;s8;s12;s13;s14;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4487820 0.2160762 0.1624626 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 10268 LenP2D= 33376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.90D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -934.463884838835 -933.779947873498 0.683936965337 -934.438853056613 -0.658905183115 -932.601605220202 1.837247836411 -934.804728638419 -2.203123418217 -934.820600068232 -0.015871429813 -934.855367519768 -0.034767451536 -934.857604069068 -0.002236549300 -934.858029704412 -0.000425635344 -934.858093725414 -0.000064021002 -934.858105858491 -0.000012133077 -934.858111390783 -0.000005532292 -934.858103458758 0.000007932025 -934.858112452280 -0.000008993522 -934.858112589057 -0.000000136777 -934.858112697932 -0.000000108875 -934.858112717822 -0.000000019890 -934.858112718544 -0.000000000722 -934.858112718607 -0.000000000063 -934.858112718667 -0.000000000060 -934.858112718647 0.000000000020 -934.858112719 21 9.303135965325e+02 -5.254336141977e+03 1.851572236495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728641. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 6.74D+02 1.57D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 2.77D+02 3.44D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 8.79D-01 7.98D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 5.78D-04 3.25D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 85 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.23D-07 2.57D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 19 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.59D-11 3.53D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 4.50D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 515 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.762 22.937 208.461 -20.664 3.757 133.306 533.260 41.573 400.781 -91.836 18.979 274.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3963.400S 2018-03-27T17:42:51.000+02:00 -18.79801 -18.75099 -18.72625 -14.09003 -10.03045 -9.97893 -9.97633 -9.97623 -9.97548 -9.94138 -9.92966 -9.92824 -9.92816 -9.92797 -9.92753 -9.92674 -9.92530 -9.92490 -9.92466 -9.91978 -9.91618 -1.00650 -0.93558 -0.92301 -0.91911 -0.80208 -0.79367 -0.75690 -0.72173 -0.70489 -0.69631 -0.69428 -0.65567 -0.61741 -0.59661 -0.57229 -0.56481 -0.55388 -0.54148 -0.50873 -0.49558 -0.47972 -0.47425 -0.44250 -0.43837 -0.42435 -0.41782 -0.41672 -0.41396 -0.40712 -0.39951 -0.39282 -0.39179 -0.38722 -0.38271 -0.37168 -0.34506 -0.33974 -0.33503 -0.33437 -0.32328 -0.32291 -0.32204 -0.31768 -0.31321 -0.26442 -0.25138 -0.24631 -0.24288 -0.23784 -0.22552 -0.20510 -0.18464 -0.09105 -0.08213 -0.06079 -0.05900 -0.03783 -0.01870 0.04621 0.05432 0.05756 0.06770 0.07490 0.07915 0.08993 0.10796 0.11518 0.11924 0.12083 0.12425 0.12764 0.13103 0.13487 0.14274 0.15256 0.15696 0.16383 0.17462 0.18996 0.19325 0.20119 0.20589 0.21104 0.21675 0.22632 0.24005 0.24758 0.24961 0.25224 0.26458 0.26817 0.27407 0.27641 0.28893 0.29301 0.29570 0.30151 0.30738 0.31365 0.32201 0.32519 0.33048 0.33298 0.34076 0.34627 0.35241 0.35481 0.36160 0.36324 0.36576 0.37351 0.37767 0.38688 0.38989 0.39684 0.40740 0.41030 0.41254 0.41934 0.42286 0.42616 0.43286 0.44161 0.45083 0.46367 0.47687 0.48474 0.49030 0.49528 0.50426 0.52126 0.53011 0.54758 0.55291 0.57350 0.58229 0.59541 0.60848 0.61012 0.61498 0.61827 0.62804 0.64513 0.65113 0.66759 0.67207 0.67990 0.69621 0.70089 0.71080 0.74421 0.74546 0.78148 0.79861 0.83096 0.83334 0.83581 0.86720 0.86903 0.87909 0.88317 0.89632 0.91034 0.92652 0.94219 0.95359 0.97357 0.98199 1.00138 1.00691 1.02900 1.04482 1.05575 1.06179 1.08278 1.10918 1.12511 1.13892 1.16250 1.16745 1.18905 1.20246 1.24093 1.27097 1.30520 1.32396 1.34676 1.35822 1.47904 1.48455 1.53942 1.60995 1.72246 1.75209 22.25254 22.30509 22.44446 22.50868 22.51851 22.53755 22.55821 22.57729 22.58652 22.63172 22.64501 22.66256 22.67333 22.69450 22.72249 22.75684 22.77343 31.50496 41.48216 41.55691 41.58230 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.223447 -0.381689 -0.288370 -0.160423 0.293967 -0.585683 0.159393 -0.307529 0.504504 0.093134 0.072222 -0.313646 -0.363967 -0.242202 -0.249628 -0.358564 -0.432796 0.104734 -0.227206 -0.217780 -0.237997 0.252115 0.242794 0.289265 0.259841 0.287872 0.232712 0.237536 0.248484 0.234017 0.234326 0.232087 0.235077 0.376847 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C C C C C C C C C C -0.223447 -0.004842 -0.288370 -0.160423 0.293967 -0.090775 0.159393 -0.018264 0.504504 0.093134 0.072222 -0.053805 -0.076094 -0.009490 -0.012092 -0.110080 -0.198779 0.104734 0.007121 0.014308 -0.002921 0.00000 2.77691307e+00 3.63461910e-01 -6.79978795e-01 2.62761519e+02 2.29372466e+01 2.08461121e+02 -2.06643686e+01 3.75679534e+00 1.33305973e+02 -7.3870 -5.3328 -1.4202 -0.0002 0.0005 0.0006 24.8882 29.1406 34.7301 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8478 29.1163 34.7223 37.5160 56.3253 125.4308 152.3227 163.4691 186.0548 226.7069 257.5350 299.1094 311.6419 327.9692 356.3850 381.3047 401.7051 416.6850 454.8708 475.6180 480.7217 526.2734 548.5938 556.3516 598.0057 603.8360 615.9058 650.6305 664.9409 678.4220 703.6568 732.6955 735.6536 741.0161 770.7993 796.7679 807.3808 821.1481 855.2259 880.4664 883.9634 911.7106 959.9919 971.7974 974.8097 980.1887 990.1374 1001.4916 1008.3244 1026.1766 1027.1569 1053.1094 1056.6041 1088.7200 1103.8903 1162.4424 1175.3265 1179.6784 1190.4998 1198.1275 1216.5707 1226.9586 1256.0455 1276.4581 1306.2167 1339.5062 1354.0734 1379.8498 1387.2389 1395.7808 1405.4053 1443.3285 1455.6210 1468.7153 1478.6524 1487.9678 1559.1376 1559.8909 1588.0350 1596.9126 1614.9957 1617.3090 1630.1386 3000.2953 3052.0811 3112.0441 3128.9810 3137.4590 3139.2628 3149.4284 3150.7476 3150.9242 3164.9859 3167.7842 3176.9176 3492.8022 4.1890 6.6105 7.0173 7.0307 6.7817 4.2237 6.6222 5.8399 4.8585 4.8212 5.5377 3.8104 8.5860 6.6606 3.7507 6.8489 2.8136 3.2616 2.9032 3.7499 7.0525 5.8537 4.4261 4.4416 1.9188 2.4025 6.3069 5.7120 5.0672 3.1528 2.1215 5.8515 4.6371 1.6724 1.4762 3.8678 3.9920 4.5632 1.2478 1.6825 5.3174 1.3848 1.4374 1.4020 2.0220 1.4029 6.1422 1.3435 1.3389 2.2652 3.2310 3.0525 2.5986 1.6081 2.2925 1.5363 1.0560 1.1620 1.1135 2.1022 2.0459 1.6831 2.9317 1.5365 1.4176 1.8230 1.6179 3.7116 5.0854 10.6653 2.3447 2.1420 2.5144 2.6194 1.5041 1.7154 8.7114 6.3346 7.5983 6.1256 6.2138 6.6734 7.4657 1.0601 1.1028 1.0886 1.0862 1.0861 1.0908 1.0930 1.0905 1.0954 1.0958 1.1015 1.0981 1.0635 0.0015 0.0033 0.0050 0.0058 0.0127 0.0392 0.0905 0.0919 0.0991 0.1460 0.2164 0.2009 0.4913 0.4221 0.2807 0.5867 0.2675 0.3337 0.3539 0.4998 0.9602 0.9552 0.7848 0.8100 0.4043 0.5161 1.4096 1.4246 1.3200 0.8550 0.6189 1.8508 1.4786 0.5411 0.5167 1.4467 1.5332 1.8128 0.5377 0.7685 2.4480 0.6782 0.7805 0.7801 1.1321 0.7941 3.5479 0.7939 0.8020 1.4054 2.0085 1.9946 1.7093 1.1230 1.6460 1.2231 0.8595 0.9527 0.9299 1.7780 1.7841 1.4929 2.7251 1.4750 1.4251 1.9272 1.7477 4.1636 5.7661 12.2422 2.7286 2.6290 3.1389 3.3291 1.9376 2.2378 12.4769 9.0815 11.2898 9.2037 9.5488 10.2845 11.6888 5.6225 6.0526 6.2115 6.2656 6.2989 6.3337 6.3875 6.3785 6.4076 6.4671 6.5122 6.5296 7.6439 0.0052 1.3675 1.0280 3.6113 0.2068 0.9758 0.2215 1.9267 1.0544 0.2527 1.1983 8.7825 0.2049 2.4734 2.6123 5.0040 0.1907 4.0110 7.9603 5.6190 1.7542 44.8660 9.4112 21.7222 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