Gaussian 09 GINC-KIMIK2020 CBGUSER 000252608 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:20,18,19,14,15,16,17,9,11,8,12,5,7,6,13,10,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:31OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s5;s4;s5s7;s5;s1s2s7;s6;;s3s4s12;s9;s11s14;s12;s12;s16;s17;s18s19;s8;s9;s4;s11;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28854.inp" -scrdir="/scratch/" chk=000252608.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 000252608 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 4 5 5 5 6 7 7 8 9 9 11 11 12 12 12 14 14 15 16 16 17 17 18 18 19 19 20 6 10 10 13 7 13 23 6 8 9 11 8 10 21 14 22 15 24 13 16 17 15 25 26 18 27 19 28 20 29 20 30 31 1.3851 1.4066 1.2053 1.2158 1.4224 1.4114 1.0285 1.4074 1.446 1.413 1.4065 1.3581 1.4858 1.1002 1.3885 1.0911 1.3884 1.0891 1.4968 1.4014 1.4011 1.4103 1.0894 1.091 1.3976 1.0915 1.3975 1.0903 1.3989 1.0896 1.3993 1.0895 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 7 7 13 6 6 8 1 1 5 4 4 8 5 5 7 5 5 14 1 1 2 6 6 15 13 13 16 3 3 4 9 9 15 11 11 14 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 13 23 23 8 9 9 5 11 11 8 10 10 7 21 21 14 22 22 2 7 7 15 24 24 16 17 17 4 12 12 15 25 25 14 26 26 18 27 27 19 28 28 20 29 29 20 30 30 19 31 31 120.5901 124.4582 115.6034 119.9281 119.0941 117.6072 123.2987 121.8068 115.2333 122.9599 125.6296 113.2706 121.0997 119.7326 118.6457 121.6217 120.2165 119.1979 120.5856 114.3077 117.6766 128.0156 117.8002 119.8024 122.3974 118.5227 120.8986 120.5485 122.0768 124.6865 113.2324 120.7205 120.032 119.2475 120.6957 119.8599 119.4444 119.5656 120.0191 120.4136 119.5433 120.4333 120.0199 120.066 119.8623 120.0712 120.0944 119.8766 120.0289 120.1779 119.9226 119.8992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 13 13 23 23 7 7 23 23 8 8 9 9 6 6 9 9 6 6 8 8 1 1 5 5 4 4 10 10 4 4 8 8 5 5 22 22 6 6 24 24 16 16 17 17 13 13 17 17 13 13 16 16 9 9 25 25 12 12 27 27 12 12 28 28 16 16 29 29 17 17 30 30 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 10 10 7 7 7 7 13 13 13 13 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 11 2 7 8 10 8 10 3 12 3 12 1 11 1 11 7 21 7 21 14 22 14 22 15 24 15 24 5 21 5 21 1 2 1 2 15 25 15 25 14 26 14 26 3 4 3 4 18 27 18 27 19 28 19 28 11 26 11 26 20 29 20 29 20 30 20 30 19 31 19 31 18 31 18 31 0.0318 -179.955 179.8679 -0.0846 0.4202 -179.4306 -178.4087 1.7404 -1.3303 179.3904 177.4511 -1.8282 0.0429 -179.9714 -179.9768 0.009 -0.0604 179.9654 179.9604 -0.0138 -0.0087 179.9859 179.9707 -0.0346 179.9838 -0.0188 -0.0029 179.9946 -179.8343 0.1391 0.0057 179.9791 179.9249 -0.0202 0.0665 -179.8786 0.0027 -179.9978 -179.9918 0.0077 -0.0036 179.9989 179.999 0.0014 -55.8928 123.3645 122.1173 -58.6254 178.7949 -0.7324 0.7776 -178.7497 -178.5177 0.7941 -0.5478 178.7639 0.0037 -179.9987 -179.9958 0.0017 -0.4464 179.8347 179.079 -0.6399 -0.013 179.8768 -179.3276 0.5622 -0.1086 -179.8982 179.6097 -0.1799 0.3402 -179.8701 -179.5495 0.2403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 171 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 53103 LenC2= 8547 LenP2D= 27879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.76D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00308 0.01155 0.01366 0.01463 0.01486 0.01692 0.01775 0.01802 0.01880 0.01951 0.01965 0.02037 0.02042 0.02050 0.02087 0.02091 0.02101 0.02105 0.02107 0.02108 0.02111 0.02116 0.02126 0.02137 0.02168 0.02231 0.04479 0.05340 0.15056 0.15635 0.15751 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16012 0.16074 0.21952 0.21994 0.22000 0.22492 0.22795 0.23436 0.23552 0.24228 0.24393 0.24761 0.24927 0.25052 0.26120 0.29142 0.31470 0.33387 0.33763 0.34647 0.34691 0.34704 0.34802 0.34836 0.34866 0.34877 0.34904 0.34948 0.36398 0.37620 0.39823 0.41104 0.41193 0.41728 0.42356 0.43167 0.43578 0.43796 0.44100 0.45588 0.45783 0.46108 0.46409 0.46537 0.46739 0.47487 0.48669 0.55134 0.83215 0.99942 RFO step: Lambda=-9.53071786D-08. 1 2 0.00138655 0.00000088 0.00000056 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.66528 2.67165 2.37201 2.40340 2.65549 2.63979 1.94095 2.69336 2.73182 2.69422 2.65882 2.61866 2.79809 2.06389 2.65489 2.07069 2.66361 2.06668 2.84265 2.68218 2.68587 2.68710 2.06858 2.06895 2.66282 2.06886 2.66715 2.07263 2.67431 2.06974 2.67268 2.06963 2.07027 2.12521 2.21997 1.97088 2.09214 2.08130 2.05282 2.14907 2.10378 2.04087 2.13854 2.21834 1.94514 2.11970 2.09268 2.10853 2.08197 2.10511 2.07310 2.10497 2.07759 2.04367 2.16192 2.06908 2.08375 2.13036 2.03957 2.16339 2.08008 2.12792 2.13151 2.02373 2.09873 2.09412 2.09033 2.10209 2.08703 2.09407 2.10334 2.05976 2.12008 2.09830 2.12136 2.06307 2.09551 2.09219 2.09549 2.09823 2.08923 2.09571 2.09081 2.09777 2.09458 0.00256 -3.13947 -3.14157 -0.00006 0.00879 -3.13243 -3.11108 0.03088 -0.04953 3.10046 3.06900 -0.06420 -0.00057 3.14149 3.14056 -0.00057 -0.00403 3.13674 3.13806 -0.00436 0.00075 -3.14123 -3.14133 -0.00012 -3.14109 0.00046 0.00005 -3.14158 -3.13453 0.00788 0.00666 -3.13412 3.13662 -0.00506 -0.00462 3.13688 -0.00043 3.14121 3.14156 0.00001 0.00030 -3.14150 -3.14125 0.00013 -0.23086 2.90231 2.89202 -0.25799 3.13831 0.00140 0.01449 -3.12242 -3.13440 -0.02619 -0.01192 3.09628 -0.00012 -3.14150 3.14143 0.00005 -0.00578 3.13681 3.13097 -0.00963 0.00067 3.13479 -3.10863 0.02548 -0.00563 -3.14032 3.13497 0.00028 0.00817 -3.14031 -3.12592 0.00879 -0.00001 0.00004 0.00010 0.00010 0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00005 -0.00010 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00007 -0.00003 -0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00005 0.00004 0.00002 0.00005 -0.00006 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00005 -0.00002 -0.00007 -0.00017 0.00007 -0.00007 0.00017 -0.00001 0.00029 -0.00012 0.00018 0.00006 0.00008 0.00002 0.00004 0.00001 0.00002 0.00006 0.00007 -0.00002 0.00000 -0.00007 -0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00015 0.00014 -0.00011 -0.00012 -0.00008 -0.00013 0.00014 0.00009 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00056 0.00026 0.00089 0.00059 0.00000 0.00021 -0.00032 -0.00011 -0.00007 -0.00007 0.00027 0.00027 0.00001 0.00000 0.00000 -0.00001 0.00018 0.00009 -0.00004 -0.00013 -0.00009 -0.00005 -0.00010 -0.00005 0.00000 -0.00011 0.00010 -0.00002 -0.00004 0.00007 -0.00009 0.00003 -0.00002 0.00007 0.00011 0.00011 -0.00001 -0.00007 -0.00003 0.00003 -0.00008 -0.00002 -0.00003 0.00009 -0.00022 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00007 -0.00001 -0.00001 -0.00005 -0.00002 -0.00001 0.00000 -0.00004 0.00001 -0.00002 -0.00004 -0.00001 -0.00006 -0.00001 -0.00001 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-0.00011 -0.00013 -0.00001 -0.00002 -0.00007 -0.00008 -0.00012 0.00004 -0.00026 -0.00011 0.00014 0.00017 0.00026 0.00030 -0.00006 -0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00222 0.00219 0.00250 0.00247 0.00021 0.00011 -0.00006 -0.00016 -0.00019 0.00020 0.00010 0.00049 0.00006 0.00008 0.00003 0.00006 -0.00003 -0.00020 0.00008 -0.00010 -0.00005 0.00009 -0.00044 -0.00030 0.00008 0.00000 0.00025 0.00017 -0.00004 0.00004 -0.00017 -0.00010 2.66527 2.67172 2.37215 2.40353 2.65547 2.63969 1.94094 2.69339 2.73172 2.69421 2.65878 2.61878 2.79780 2.06392 2.65485 2.07067 2.66360 2.06666 2.84265 2.68214 2.68584 2.68701 2.06856 2.06894 2.66280 2.06881 2.66717 2.07263 2.67427 2.06973 2.67262 2.06961 2.07025 2.12510 2.22013 1.97092 2.09193 2.08131 2.05280 2.14907 2.10379 2.04092 2.13848 2.21831 1.94523 2.11965 2.09269 2.10867 2.08182 2.10515 2.07306 2.10497 2.07742 2.04382 2.16195 2.06913 2.08377 2.13028 2.03948 2.16351 2.08005 2.12786 2.13132 2.02397 2.09871 2.09414 2.09033 2.10209 2.08700 2.09410 2.10337 2.05971 2.12009 2.09829 2.12147 2.06296 2.09551 2.09223 2.09545 2.09825 2.08916 2.09575 2.09080 2.09774 2.09463 0.00245 -3.13963 3.14151 -0.00014 0.00803 -3.13305 -3.11166 0.03044 -0.04903 3.10100 3.06931 -0.06385 -0.00046 -3.14153 3.14057 -0.00050 -0.00395 3.13666 3.13824 -0.00434 0.00075 -3.14125 -3.14144 -0.00025 -3.14111 0.00045 -0.00002 3.14153 -3.13465 0.00791 0.00639 -3.13423 3.13676 -0.00489 -0.00436 3.13717 -0.00048 3.14118 3.14152 0.00000 0.00031 -3.14151 -3.14124 0.00012 -0.22864 2.90450 2.89453 -0.25552 3.13852 0.00151 0.01444 -3.12258 -3.13459 -0.02599 -0.01183 3.09677 -0.00006 -3.14142 3.14146 0.00010 -0.00581 3.13661 3.13105 -0.00972 0.00062 3.13487 -3.10907 0.02518 -0.00555 -3.14032 3.13522 0.00045 0.00813 -3.14027 -3.12609 0.00869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000019 0.006506 0.001387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.183657e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 4 4 5 5 5 6 7 7 8 9 9 11 11 12 12 12 14 14 15 16 16 17 17 18 18 19 19 20 6 10 10 13 7 13 23 6 8 9 11 8 10 21 14 22 15 24 13 16 17 15 25 26 18 27 19 28 20 29 20 30 31 1.4104 1.4138 1.2552 1.2718 1.4052 1.3969 1.0271 1.4253 1.4456 1.4257 1.407 1.3857 1.4807 1.0922 1.4049 1.0958 1.4095 1.0936 1.5043 1.4193 1.4213 1.4219 1.0946 1.0948 1.4091 1.0948 1.4114 1.0968 1.4152 1.0953 1.4143 1.0952 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 7 7 13 6 6 8 1 1 5 4 4 8 5 5 7 5 5 14 1 1 2 6 6 15 13 13 16 3 3 4 9 9 15 11 11 14 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 13 23 23 8 9 9 5 11 11 8 10 10 7 21 21 14 22 22 2 7 7 15 24 24 16 17 17 4 12 12 15 25 25 14 26 26 18 27 27 19 28 28 20 29 29 20 30 30 19 31 31 121.7655 127.1947 112.9233 119.8706 119.2497 117.6178 123.1326 120.5379 116.933 122.5292 127.1014 111.4485 121.4501 119.9019 120.81 119.288 120.6139 118.7802 120.6059 119.0371 117.0939 123.869 118.5497 119.3899 122.0604 116.8585 123.9529 119.1801 121.9208 122.1265 115.9509 120.2485 119.9845 119.767 120.4409 119.5779 119.9812 120.5123 118.0156 121.4715 120.2236 121.5447 118.205 120.0637 119.8737 120.0625 120.2197 119.7038 120.0751 119.7948 120.1935 120.0106 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 6 6 13 13 23 23 7 7 23 23 8 8 9 9 6 6 9 9 6 6 8 8 1 1 5 5 4 4 10 10 4 4 8 8 5 5 22 22 6 6 24 24 16 16 17 17 13 13 17 17 13 13 16 16 9 9 25 25 12 12 27 27 12 12 28 28 16 16 29 29 17 17 30 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 10 10 7 7 7 7 13 13 13 13 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 11 2 7 8 10 8 10 3 12 3 12 1 11 1 11 7 21 7 21 14 22 14 22 15 24 15 24 5 21 5 21 1 2 1 2 15 25 15 25 14 26 14 26 3 4 3 4 18 27 18 27 19 28 19 28 11 26 11 26 20 29 20 29 20 30 20 30 19 31 19 31 18 31 18 0.1466 -179.8786 180.0015 -0.0035 0.5036 -179.475 -178.252 1.7694 -2.8377 177.6433 175.8405 -3.6784 -0.0326 -180.006 179.9407 -0.0328 -0.231 179.7218 179.7974 -0.2499 0.0431 -179.9789 -179.9848 -0.0068 -179.9714 0.0265 0.0029 180.0009 -179.5952 0.4513 0.3814 -179.5721 179.7151 -0.2902 -0.2649 179.7298 -0.0244 179.9782 179.998 0.0007 0.0173 -179.9946 -179.9806 0.0075 -13.2275 166.2904 165.7007 -14.7815 179.812 0.0801 0.8304 -178.9016 -179.5878 -1.5008 -0.6831 177.404 -0.0067 -179.9948 179.9907 0.0026 -0.331 179.7259 179.3915 -0.5516 0.0387 179.6102 -178.1114 1.4601 -0.3226 -179.9272 179.6204 0.0158 0.4681 -179.9266 -179.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:20,18,19,14,15,16,17,9,11,8,12,5,7,6,13,10,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:31OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s5;s4;s5s7;s5;s1s2s7;s6;;s3s4s12;s9;s11s14;s12;s12;s16;s17;s18s19;s8;s9;s4;s11;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.197054 0.000000 5.288174 5.014474 0.000000 3.716292 2.812888 2.300607 0.000000 2.440141 4.042461 4.181586 3.774763 0.000000 1.385095 3.470923 5.223920 4.219859 1.407436 0.000000 2.475443 2.422071 2.865520 1.422422 2.425506 2.804339 0.000000 2.841879 3.611830 2.787978 2.473519 1.445983 2.459856 1.358071 0.000000 3.701051 5.449985 4.864893 4.985945 1.412999 2.412593 3.735443 2.516118 0.000000 1.406605 1.205299 4.322021 2.429201 2.842743 2.424862 1.485849 2.477236 4.253553 0.000000 2.357446 4.552670 6.561150 5.622032 2.472426 1.406456 4.209650 3.773735 2.828333 3.668568 0.000000 6.143846 4.951859 2.406284 2.428817 5.919188 6.585214 3.790889 4.486284 6.912701 4.826051 7.991537 0.000000 4.967911 4.222049 1.215843 1.411363 4.455319 5.225365 2.507388 3.012718 5.416475 3.778758 6.623685 1.496843 0.000000 4.148065 6.183447 6.246930 6.194006 2.428871 2.764427 4.853642 3.774054 1.388534 5.049275 2.432172 8.239358 6.748262 0.000000 3.626132 5.810448 6.977804 6.460024 2.820098 2.393151 5.043604 4.264851 2.432600 4.815174 1.388386 8.712433 7.265552 1.410259 0.000000 7.158497 5.989634 3.050086 3.516839 6.805386 7.544194 4.807060 5.379910 7.701660 5.867902 8.937892 1.401431 2.491566 9.046655 9.596915 0.000000 6.536609 5.078231 3.490127 3.032121 6.630654 7.139484 4.393261 5.256792 7.706688 5.179386 8.526367 1.401108 2.521426 8.985431 9.347450 2.433750 0.000000 8.346264 6.955784 4.385713 4.699436 8.157384 8.835025 6.061574 6.729152 9.084314 7.002595 10.233949 2.418743 3.778478 10.427193 10.945431 1.397637 2.803255 0.000000 7.822708 6.193396 4.700090 4.350649 8.012875 8.494075 5.740823 6.631491 9.088284 6.440199 9.878694 2.418042 3.797733 10.374209 10.728554 2.802513 1.397467 2.425482 0.000000 8.638098 7.043469 5.061154 5.035125 8.687257 9.254925 6.453831 7.265002 9.702670 7.248626 10.656497 2.789995 4.286389 11.026830 11.457585 2.422660 2.423241 1.398880 1.399320 0.000000 3.941514 4.554597 2.108887 2.772231 2.196967 3.447254 2.149800 1.100215 2.757589 3.490466 4.662307 4.242066 2.757277 4.138080 4.916490 5.004259 5.152739 6.378893 6.494988 7.017391 0.000000 4.596314 6.120771 4.526475 5.153437 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0.20633 0.20164 1.17436 0.81402 0.75271 0.54101 0.93146 0.83859 0.85902 0.12086 0.17807 0.18993 1.17439 0.81412 0.75711 0.50832 0.92398 0.84181 0.85454 0.04558 0.13918 0.16157 1.17439 0.81412 0.75700 0.50457 0.91769 0.84702 0.85521 -0.00592 0.19379 0.16038 1.17440 0.81414 0.75802 0.51656 0.94219 0.83378 0.83973 0.14957 0.11225 0.08695 0.49767 0.18005 0.51631 0.23610 0.48102 0.16433 0.51207 0.21817 0.51781 0.24574 0.51698 0.24447 0.51524 0.22650 0.51718 0.22439 0.51795 0.24420 0.51793 0.24414 0.51783 0.24437 -0.5886 1.4074 -0.2062 1.5394 -80.8282 -123.6976 -114.6746 10.5294 -2.5548 6.2917 25.5719 -17.2975 -8.2745 10.5294 -2.5548 6.2917 -3.0458 23.8424 16.1677 13.9572 -4.3547 13.0746 -16.7207 -8.4146 -1.7366 -27.4102 -7369.6240 -1235.4092 -290.3561 49.0816 -104.8871 35.1506 45.0668 -36.3032 35.2087 -1609.2269 -1598.6260 -233.6730 90.4591 -39.9797 -29.5078 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:20,18,19,14,15,16,17,9,11,8,12,5,7,6,13,10,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:31OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s5;s4;s5s7;s5;s1s2s7;s6;;s3s4s12;s9;s11s14;s12;s12;s16;s17;s18s19;s8;s9;s4;s11;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301523 0.000000 5.348616 4.983262 0.000000 3.680812 2.707126 2.334026 0.000000 2.462402 4.133542 4.294294 3.789729 0.000000 1.410408 3.594779 5.335007 4.229097 1.425264 0.000000 2.469415 2.416513 2.919663 1.405226 2.450993 2.833155 0.000000 2.848634 3.657400 2.892096 2.498843 1.445615 2.476823 1.385736 0.000000 3.741197 5.556545 4.998816 5.018574 1.425721 2.438859 3.773345 2.524980 0.000000 1.413775 1.255214 4.359395 2.385111 2.878985 2.467280 1.480683 2.500760 4.302998 0.000000 2.401363 4.702347 6.675208 5.631908 2.483472 1.406987 4.239299 3.785785 2.843806 3.718728 0.000000 6.135259 4.800972 2.432107 2.460341 5.995438 6.641922 3.813823 4.569459 7.019016 4.798907 8.048798 0.000000 4.953794 4.089683 1.271823 1.396916 4.523739 5.275499 2.509857 3.085636 5.516146 3.740974 6.676072 1.504265 0.000000 4.212330 6.330354 6.396889 6.240226 2.458963 2.802396 4.909255 3.800964 1.404906 5.121071 2.457561 8.356478 6.859189 0.000000 3.690976 5.974116 7.120661 6.496581 2.847265 2.421149 5.095526 4.291934 2.451203 4.886574 1.409520 8.808583 7.356579 1.421950 0.000000 7.390762 6.182286 2.840952 3.724425 6.945284 7.758460 4.983230 5.500571 7.800137 6.102141 9.156900 1.419349 2.491300 9.184514 9.790895 0.000000 6.321750 4.560788 3.722663 2.927182 6.693893 7.085902 4.312057 5.351927 7.866955 4.916730 8.469540 1.421301 2.582851 9.130001 9.395876 2.449850 0.000000 8.579360 7.137576 4.246186 4.905027 8.308688 9.054766 6.240547 6.864212 9.199127 7.234793 10.459946 2.455816 3.801809 10.578946 11.149556 1.409103 2.827933 0.000000 7.679988 5.792592 4.880146 4.332158 8.101312 8.487627 5.720504 6.746983 9.257218 6.269619 9.865991 2.455953 3.862627 10.533245 10.806286 2.823883 1.411397 2.447888 0.000000 8.708994 6.974866 5.093732 5.152094 8.820876 9.380146 6.552891 7.403620 9.856032 7.309381 10.781577 2.838706 4.341001 11.194364 11.613392 2.446692 2.449851 1.415184 1.414324 0.000000 3.940741 4.552254 2.204634 2.772810 2.213587 3.472300 2.143324 1.092161 2.796018 3.487018 4.687957 4.319268 2.828385 4.192330 4.964925 5.010449 5.337076 6.412537 6.671658 7.133567 0.000000 4.631266 6.204710 4.657922 5.187605 2.176619 3.431601 4.130533 2.754800 1.095764 4.958200 3.939552 6.892169 5.405086 2.177617 3.448599 7.495654 7.892774 8.902829 9.240665 9.693010 2.576884 0.000000 3.797068 2.193427 3.246177 1.027109 4.483940 4.643176 2.038125 3.344014 5.807207 2.386434 6.001316 2.608914 2.106061 6.938156 7.020265 3.992608 2.550890 4.965727 3.903636 4.933085 3.764140 6.088683 0.000000 2.600426 4.771107 7.490626 6.183113 3.462183 2.164700 4.846440 4.641426 3.937141 4.013699 1.093639 8.639168 7.347345 3.461373 2.195288 9.826137 8.907695 11.077711 10.274212 11.282945 5.618578 5.032815 6.391829 0.000000 5.306820 7.413690 7.081433 7.175889 3.450076 3.897014 5.889700 4.690893 2.170060 6.194941 3.445146 9.178542 7.675159 1.094644 2.183057 9.908970 10.033326 11.314375 11.424891 12.012441 4.904992 2.509864 7.927380 4.365489 0.000000 4.568791 6.870311 8.210842 7.566050 3.942096 3.415328 6.161879 5.386733 3.440824 5.849619 2.169998 9.896123 8.448828 2.185531 1.094842 10.885426 10.456705 12.243005 11.865500 12.694516 6.045769 4.351512 8.052839 2.530584 2.512522 0.000000 7.536749 6.633341 2.470584 4.006316 6.736760 7.709800 5.076763 5.320747 7.420498 6.354641 9.076288 2.161689 2.640037 8.821699 9.564617 1.094795 3.430903 2.189734 3.918331 3.448663 4.646883 6.982659 4.505374 9.837931 9.455262 10.654302 0.000000 5.620295 3.693271 4.096279 2.659114 6.336629 6.529005 3.910535 5.112797 7.608391 4.224058 7.869986 2.203210 2.852623 8.784718 8.899365 3.456043 1.096790 3.923900 2.158299 3.430337 5.314399 7.780230 1.984178 8.206190 9.747248 9.927950 4.350466 0.000000 9.535164 8.180076 4.891663 5.860714 9.093551 9.928509 7.149220 7.651898 9.884256 8.218271 11.326009 3.446298 4.664287 11.280095 11.938861 2.173157 3.923192 1.095262 3.441324 2.180658 7.091655 9.491981 5.998499 11.991264 11.952748 13.033132 2.526273 5.019084 0.000000 8.059078 6.002777 5.847747 4.994898 8.754452 8.994511 6.329424 7.463945 9.979448 6.662797 10.335946 3.446174 4.751797 11.203245 11.364008 3.919034 2.173341 3.441455 1.095202 2.179969 7.503526 10.048257 4.388072 10.645111 12.137272 12.397089 5.013404 2.472629 4.348094 0.000000 9.741088 7.926127 6.163730 6.225558 9.913186 10.450860 7.629135 8.498142 10.951210 8.334106 11.849142 3.934242 5.436359 12.289672 12.699643 3.439970 3.441566 2.182292 2.179554 1.095538 8.224356 10.779494 5.949964 12.325883 13.106784 13.778645 4.358591 4.328736 2.514820 2.511126 0.000000 1.0449137 0.1471556 0.1293473 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= 211 212 212 212 212 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 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= 8512 LenP2D= 27708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.20D-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= 210 210 211 211 212 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -895.228721975558 -895.048100602515 0.180621373044 -895.487914554633 -0.439813952119 -895.527540943069 -0.039626388436 -895.589172002244 -0.061631059175 -895.599209987679 -0.010037985435 -895.601379276549 -0.002169288870 -895.601514148930 -0.000134872381 -895.601541589765 -0.000027440835 -895.601644284386 -0.000102694621 -895.601643716601 0.000000567785 -895.601644597320 -0.000000880720 -895.601644621175 -0.000000023855 -895.601644648041 -0.000000026866 -895.601644651461 -0.000000003420 -895.601644651566 -0.000000000106 -895.601644651548 0.000000000019 -895.601644651591 -0.000000000043 -895.601644652 18 8.922256760646e+02 -4.824689161838e+03 1.668779973777e+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. -2.31582860e-01 5.53727851e-01 -8.11318127e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 0.003686061 0.005414401 -0.000890131 -0.050284333 -0.057908248 0.009891917 0.019505470 0.068384004 -0.008641528 0.009114107 -0.002172139 -0.001507056 -0.008065325 0.001607357 -0.000347443 0.016872152 -0.006194837 0.001337055 -0.022010541 -0.021051891 0.003054536 0.016121469 0.026403138 -0.004668167 -0.005876735 0.006290564 -0.001230344 0.024197828 0.043339492 -0.007455858 -0.006226905 -0.004694954 0.000786790 0.009926822 0.003316208 0.001148905 -0.015274807 -0.067297471 0.010155132 0.009210967 0.007800047 -0.001320439 0.013940009 0.003855968 -0.000542688 0.000405640 0.008092584 0.004905681 0.004671721 -0.006481369 -0.004115070 -0.005114640 0.005837049 0.007330508 -0.004784555 -0.007281427 -0.006710574 -0.011215327 -0.003195098 -0.000405024 0.000686484 -0.007153777 0.001335866 -0.001657074 0.002672082 -0.000499464 0.000669763 0.002117079 -0.000239347 0.000153149 -0.002830705 0.000518124 0.001924801 0.003141144 -0.000554252 0.002837492 -0.000372827 0.000097388 0.001653444 0.001638840 0.001016415 0.002566453 -0.001602452 -0.002491703 -0.002368440 0.001627892 0.002664726 -0.001601863 -0.002482468 -0.002634331 -0.003663288 -0.000818184 0.000010376 0.068384004 0.015467782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -895.619867315579 -895.619907346678 -0.000040031100 -895.619904708117 0.000002638561 -895.619907955199 -0.000003247082 -895.619907960248 -0.000000005049 -895.619908000800 -0.000000040553 -895.619908003767 -0.000000002967 -895.619908003867 -0.000000000100 -895.619908003883 -0.000000000016 -895.619908004 9 8.913042113115e+02 -4.800718515229e+03 1.657332581642e+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. (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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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 1.13235 0.85928 0.95148 0.89612 1.03424 1.16889 1.22973 0.17637 0.32934 0.45371 1.13253 0.85914 0.97448 0.87206 1.21154 1.12435 1.03804 0.37353 0.27316 0.38245 1.13251 0.85919 0.97119 0.86839 1.30084 1.05625 1.02108 0.43344 0.24454 0.38631 1.15911 0.83110 0.82187 0.75952 0.96375 1.01571 1.14923 0.14166 0.16053 0.46498 1.17429 0.81389 0.75276 0.41928 0.92149 0.91045 0.80082 -0.15620 -0.26020 0.22849 1.17441 0.81381 0.77093 0.35847 0.90173 0.80862 0.83039 -0.05321 0.02488 0.19723 1.17430 0.81411 0.75865 0.33608 0.82972 0.92848 0.83965 -0.08345 -0.06906 0.22310 1.17434 0.81393 0.75187 0.58288 0.91565 0.96239 0.74429 0.00713 0.19498 0.21501 1.17438 0.81403 0.75279 0.56647 0.92503 0.92983 0.75645 0.07774 0.15697 0.23992 1.17452 0.81389 0.79354 0.24819 0.78538 0.91502 0.77281 0.14880 0.11574 0.17053 1.17434 0.81409 0.75126 0.54369 0.90203 0.95229 0.77593 0.06291 0.12625 0.23812 1.17435 0.81389 0.75256 0.47694 0.89157 0.91024 0.80437 -0.06491 -0.19524 0.18025 1.17452 0.81397 0.79004 0.25337 0.90861 0.83829 0.74272 0.09067 0.07689 0.17209 1.17440 0.81415 0.75359 0.53656 0.92308 0.92760 0.75911 0.04593 0.07239 0.24164 1.17443 0.81416 0.75683 0.54024 0.94475 0.90662 0.74683 0.13589 -0.04707 0.24025 1.17440 0.81401 0.75552 0.56306 0.92096 0.93016 0.75375 0.02390 0.18255 0.21619 1.17438 0.81403 0.75145 0.56516 0.93016 0.90241 0.77796 0.09897 0.10031 0.22409 1.17441 0.81414 0.75583 0.53070 0.92791 0.91012 0.76784 0.04586 0.07208 0.22638 1.17441 0.81412 0.75553 0.52698 0.91196 0.92020 0.77268 -0.00300 0.14317 0.22678 1.17444 0.81415 0.75939 0.52679 0.94243 0.89568 0.75628 0.14494 0.00105 0.20912 0.50106 0.17326 0.51385 0.23951 0.48224 0.16274 0.50971 0.22404 0.51488 0.24957 0.51454 0.24736 0.50962 0.21522 0.51726 0.26390 0.51518 0.25015 0.51509 0.25050 0.51507 0.24952 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 -0.231515 -0.241281 -0.273762 -0.467472 0.394933 0.172753 0.248406 -0.362467 -0.393607 0.061570 -0.340921 0.255963 0.138806 -0.248446 -0.212923 -0.334517 -0.338913 -0.225261 -0.242828 -0.224259 0.325686 0.246645 0.355024 0.266254 0.235544 0.238101 0.275164 0.218836 0.234672 0.234411 0.235403 0.00000 -2.36455018e-02 5.61296862e-01 -4.98312354e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0601 1.4267 -0.0127 1.4280 -76.0314 -120.4346 -119.3293 10.0148 0.0980 2.1121 29.2337 -15.1695 -14.0642 10.0148 0.0980 2.1121 -2.6456 26.7925 24.9930 0.3957 5.6002 6.6376 1.7967 -9.4686 11.0249 -12.4693 -7366.1121 -1343.6998 -165.2070 -17.3350 -14.9581 25.3859 -60.7913 21.8862 -70.8993 -1557.8743 -1723.1509 -245.4826 59.1623 14.5302 -38.4875 0 -895.619908 8.301E-9 4.237E-5 21.7345548,-11.2781435,-10.4564113,7.4457247,0.0728946,1.5703265 C01 [X(C16H11N1O3)] -0.0236455 0.5612969 -0.0049831 @ 0.000046341 -0.000029403 -0.000006223 -0.000033646 -0.000096745 -0.000011878 0.000014337 0.000095824 0.000018479 0.000032909 0.000058365 -0.000013955 -0.000033736 0.000016939 -0.000001482 -0.000002323 -0.000029416 -0.000004690 -0.000004525 -0.000158318 0.000006907 0.000097176 0.000039568 -0.000011711 0.000020525 -0.000015901 0.000002348 -0.000024917 0.000229536 0.000030158 -0.000018609 0.000011361 0.000004223 -0.000028062 0.000052685 0.000010174 -0.000037281 -0.000178573 -0.000017482 0.000001012 -0.000022037 -0.000001125 -0.000009427 0.000027967 0.000001706 0.000026517 -0.000009829 -0.000007659 0.000012847 -0.000001820 -0.000007322 -0.000003971 -0.000007131 -0.000011395 -0.000030624 0.000025142 0.000009006 0.000021865 -0.000006568 -0.000001015 -0.000023526 0.000001796 0.000001892 0.000001441 -0.000008924 -0.000002019 -0.000028316 0.000013694 -0.000003053 0.000004376 0.000008667 0.000002299 -0.000002958 -0.000007993 -0.000001842 -0.000004979 -0.000005669 0.000001886 -0.000009506 -0.000013847 -0.000006824 0.000002321 0.000001997 0.000014089 0.000000752 -0.000009031 0.000004228 0.000008327 0.000007496 0.000001874 0.000005658 0.000010169 0.000000407 254.17609999999985 AuxInfo=1/0/N:20,18,19,14,15,16,17,9,11,8,12,5,7,6,13,10,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:31OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s5;s4;s5s7;s5;s1s2s7;s6;;s3s4s12;s9;s11s14;s12;s12;s16;s17;s18s19;s8;s9;s4;s11;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000252608 EM64L-G09RevD.01 15-Feb-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:20,18,19,14,15,16,17,9,11,8,12,5,7,6,13,10,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:31OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s5;s4;s5s7;s5;s1s2s7;s6;;s3s4s12;s9;s11s14;s12;s12;s16;s17;s18s19;s8;s9;s4;s11;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29475.inp" -scrdir="/scratch/" chk=000252608-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 000252608 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| 0.000208 0.000047 0.043221 0.012891 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.894194e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1356.4617913437 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:20,18,19,14,15,16,17,9,11,8,12,5,7,6,13,10,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:31OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s5;s4;s5s7;s5;s1s2s7;s6;;s3s4s12;s9;s11s14;s12;s12;s16;s17;s18s19;s8;s9;s4;s11;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301522 0.000000 5.348616 4.983263 0.000000 3.680811 2.707126 2.334027 0.000000 2.462402 4.133542 4.294294 3.789729 0.000000 1.410408 3.594778 5.335006 4.229096 1.425263 0.000000 2.469415 2.416513 2.919663 1.405226 2.450992 2.833154 0.000000 2.848634 3.657400 2.892096 2.498843 1.445615 2.476823 1.385735 0.000000 3.741197 5.556545 4.998816 5.018573 1.425721 2.438858 3.773345 2.524980 0.000000 1.413774 1.255214 4.359395 2.385111 2.878985 2.467280 1.480683 2.500760 4.302998 0.000000 2.401363 4.702346 6.675207 5.631908 2.483471 1.406987 4.239298 3.785785 2.843805 3.718728 0.000000 6.135259 4.800972 2.432107 2.460341 5.995438 6.641922 3.813823 4.569459 7.019017 4.798907 8.048797 0.000000 4.953793 4.089683 1.271824 1.396916 4.523739 5.275499 2.509857 3.085636 5.516146 3.740974 6.676072 1.504265 0.000000 4.212331 6.330354 6.396889 6.240226 2.458964 2.802396 4.909255 3.800964 1.404906 5.121071 2.457561 8.356479 6.859189 0.000000 3.690977 5.974116 7.120661 6.496581 2.847266 2.421149 5.095526 4.291934 2.451204 4.886575 1.409520 8.808584 7.356579 1.421950 0.000000 7.390762 6.182286 2.840953 3.724424 6.945284 7.758459 4.983230 5.500571 7.800137 6.102140 9.156899 1.419349 2.491300 9.184514 9.790896 0.000000 6.321750 4.560788 3.722664 2.927182 6.693893 7.085902 4.312058 5.351927 7.866955 4.916730 8.469540 1.421302 2.582851 9.130002 9.395877 2.449850 0.000000 8.579360 7.137576 4.246186 4.905027 8.308687 9.054765 6.240548 6.864211 9.199127 7.234793 10.459946 2.455815 3.801808 10.578946 11.149556 1.409103 2.827933 0.000000 7.679988 5.792593 4.880147 4.332158 8.101312 8.487627 5.720505 6.746984 9.257219 6.269619 9.865991 2.455953 3.862627 10.533246 10.806287 2.823883 1.411397 2.447889 0.000000 8.708994 6.974867 5.093733 5.152095 8.820876 9.380146 6.552892 7.403620 9.856033 7.309381 10.781577 2.838706 4.341001 11.194364 11.613393 2.446692 2.449851 1.415185 1.414324 0.000000 3.940741 4.552254 2.204634 2.772810 2.213587 3.472301 2.143324 1.092162 2.796018 3.487018 4.687957 4.319268 2.828385 4.192330 4.964926 5.010448 5.337077 6.412536 6.671658 7.133567 0.000000 4.631266 6.204710 4.657922 5.187605 2.176620 3.431601 4.130532 2.754800 1.095765 4.958201 3.939552 6.892169 5.405087 2.177618 3.448600 7.495654 7.892774 8.902829 9.240665 9.693010 2.576884 0.000000 3.797068 2.193427 3.246177 1.027109 4.483939 4.643176 2.038125 3.344014 5.807207 2.386434 6.001315 2.608915 2.106061 6.938156 7.020265 3.992607 2.550890 4.965727 3.903637 4.933085 3.764140 6.088684 0.000000 2.600426 4.771107 7.490626 6.183113 3.462183 2.164700 4.846439 4.641426 3.937141 4.013699 1.093639 8.639168 7.347345 3.461373 2.195288 9.826137 8.907695 11.077711 10.274212 11.282945 5.618578 5.032815 6.391829 0.000000 5.306820 7.413689 7.081432 7.175888 3.450076 3.897013 5.889700 4.690893 2.170059 6.194941 3.445146 9.178541 7.675159 1.094644 2.183057 9.908969 10.033326 11.314375 11.424891 12.012441 4.904991 2.509863 7.927380 4.365489 0.000000 4.568791 6.870311 8.210841 7.566049 3.942096 3.415328 6.161878 5.386733 3.440823 5.849619 2.169998 9.896123 8.448828 2.185531 1.094841 10.885426 10.456705 12.243005 11.865500 12.694516 6.045770 4.351512 8.052838 2.530583 2.512523 0.000000 7.536748 6.633341 2.470584 4.006316 6.736760 7.709799 5.076764 5.320747 7.420498 6.354642 9.076287 2.161689 2.640037 8.821699 9.564617 1.094796 3.430904 2.189734 3.918332 3.448663 4.646883 6.982659 4.505374 9.837931 9.455261 10.654302 0.000000 5.620295 3.693272 4.096279 2.659115 6.336629 6.529005 3.910535 5.112797 7.608391 4.224058 7.869986 2.203210 2.852623 8.784719 8.899366 3.456042 1.096790 3.923901 2.158299 3.430337 5.314399 7.780230 1.984178 8.206190 9.747248 9.927949 4.350466 0.000000 9.535164 8.180077 4.891664 5.860715 9.093552 9.928509 7.149221 7.651899 9.884257 8.218272 11.326009 3.446298 4.664287 11.280096 11.938862 2.173158 3.923192 1.095262 3.441325 2.180659 7.091655 9.491981 5.998499 11.991265 11.952748 13.033132 2.526274 5.019085 0.000000 8.059077 6.002778 5.847747 4.994898 8.754452 8.994511 6.329424 7.463945 9.979448 6.662797 10.335946 3.446174 4.751796 11.203245 11.364008 3.919033 2.173341 3.441455 1.095201 2.179969 7.503525 10.048257 4.388072 10.645111 12.137272 12.397088 5.013404 2.472629 4.348094 0.000000 9.741088 7.926127 6.163730 6.225559 9.913186 10.450859 7.629136 8.498142 10.951210 8.334106 11.849141 3.934242 5.436359 12.289673 12.699643 3.439970 3.441566 2.182292 2.179555 1.095538 8.224356 10.779494 5.949964 12.325883 13.106784 13.778645 4.358591 4.328736 2.514820 2.511126 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:20,18,19,14,15,16,17,9,11,8,12,5,7,6,13,10,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:31OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s5;s4;s5s7;s5;s1s2s7;s6;;s3s4s12;s9;s11s14;s12;s12;s16;s17;s18s19;s8;s9;s4;s11;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0449136 0.1471556 0.1293473 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= 8512 LenP2D= 27708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.20D-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= 211 211 212 212 212 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -895.255691083395 -894.987647118256 0.268043965139 -895.497552686945 -0.509905568689 -895.537474550311 -0.039921863366 -895.600141071441 -0.062666521130 -895.616971016509 -0.016829945067 -895.619473329564 -0.002502313056 -895.619749631332 -0.000276301767 -895.619794451402 -0.000044820071 -895.619798655431 -0.000004204029 -895.619902532164 -0.000103876732 -895.619902525167 0.000000006997 -895.619902738076 -0.000000212909 -895.619902809912 -0.000000071836 -895.619902835382 -0.000000025469 -895.619902837068 -0.000000001687 -895.619902837108 -0.000000000040 -895.619902837143 -0.000000000035 -895.619902837123 0.000000000019 -895.619902837 19 8.913042459355e+02 -4.800718584969e+03 1.657332644853e+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= 1.11D+03 2.61D+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= 2.59D+02 4.61D+00. 93 vectors produced by pass 2 Test12= 1.10D-14 1.04D-09 XBig12= 8.58D-01 1.05D-01. 93 vectors produced by pass 3 Test12= 1.10D-14 1.04D-09 XBig12= 6.27D-04 2.35D-03. 81 vectors produced by pass 4 Test12= 1.10D-14 1.04D-09 XBig12= 1.90D-07 4.31D-05. 18 vectors produced by pass 5 Test12= 1.10D-14 1.04D-09 XBig12= 2.19D-11 6.06D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.04D-09 XBig12= 2.82D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 473 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.001 -24.395 193.941 3.700 3.779 72.885 674.211 -91.199 479.820 11.311 8.165 110.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2066.500S 2018-02-15T22:36:00.000+01:00 -18.84082 -18.77312 -18.75236 -14.05822 -10.04873 -10.02224 -9.99218 -9.98317 -9.94507 -9.93645 -9.93589 -9.93004 -9.92995 -9.92894 -9.92812 -9.92514 -9.92507 -9.92422 -9.92174 -9.91998 -1.03635 -0.96869 -0.96077 -0.87943 -0.80531 -0.79492 -0.75777 -0.71198 -0.70525 -0.69278 -0.68876 -0.63266 -0.60627 -0.58421 -0.57442 -0.56164 -0.54955 -0.52575 -0.50465 -0.48803 -0.45658 -0.45467 -0.44185 -0.43545 -0.41966 -0.41568 -0.40992 -0.40163 -0.39634 -0.39341 -0.38895 -0.38605 -0.36751 -0.35938 -0.35138 -0.34208 -0.34007 -0.32850 -0.32075 -0.31574 -0.31343 -0.29693 -0.26934 -0.24983 -0.24544 -0.24177 -0.23360 -0.22149 -0.20742 -0.10974 -0.08397 -0.05561 -0.05338 -0.04710 -0.00512 0.03727 0.04141 0.06360 0.08993 0.09524 0.09677 0.10347 0.11568 0.11920 0.12151 0.12501 0.12739 0.14284 0.14437 0.15035 0.16295 0.18058 0.18535 0.19472 0.19809 0.20692 0.21837 0.22150 0.22681 0.22718 0.23085 0.25028 0.25124 0.25502 0.26194 0.26963 0.27301 0.27939 0.28514 0.28835 0.30261 0.31102 0.31989 0.32082 0.33309 0.33577 0.33865 0.34458 0.34480 0.34953 0.35520 0.35984 0.36118 0.36722 0.37623 0.37953 0.38460 0.38777 0.39299 0.39546 0.39797 0.40369 0.41157 0.41314 0.42325 0.43913 0.44312 0.45174 0.45699 0.47198 0.47894 0.49483 0.50533 0.51466 0.51844 0.53035 0.54888 0.56082 0.57362 0.59029 0.59747 0.60694 0.61052 0.61269 0.64585 0.65327 0.65746 0.67606 0.68467 0.70990 0.71770 0.72381 0.76078 0.78365 0.79937 0.82069 0.83597 0.84237 0.87576 0.88437 0.89267 0.89554 0.90322 0.92943 0.94319 0.95349 0.95902 0.96930 0.97648 0.99399 1.00133 1.02800 1.04193 1.09740 1.10598 1.12108 1.13560 1.15020 1.17149 1.17590 1.19625 1.22497 1.26789 1.28100 1.29568 1.38536 1.42857 1.45183 1.47209 1.69854 1.71013 1.72931 22.23681 22.30070 22.44254 22.48459 22.51212 22.53375 22.53932 22.56168 22.57930 22.62518 22.65320 22.65668 22.66361 22.72598 22.75842 22.76325 31.49792 41.50521 41.54424 41.55051 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 -0.231529 -0.241290 -0.273710 -0.467492 0.394905 0.172791 0.248355 -0.362397 -0.393601 0.061620 -0.340926 0.255929 0.138744 -0.248446 -0.212927 -0.334385 -0.339013 -0.225266 -0.242773 -0.224284 0.325666 0.246646 0.355032 0.266252 0.235541 0.238101 0.275115 0.218859 0.234679 0.234389 0.235415 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 -0.231529 -0.241290 -0.273710 -0.112460 0.394905 0.172791 0.248355 -0.036731 -0.146955 0.061620 -0.074674 0.255929 0.138744 -0.012905 0.025175 -0.059269 -0.120153 0.009413 -0.008384 0.011131 0.00000 -1.63148152e-02 -5.56862698e-01 7.27879666e-02 3.77001268e+02 -2.43954695e+01 1.93940541e+02 3.69987000e+00 3.77868341e+00 7.28852895e+01 -3.5893 -0.0007 -0.0005 0.0005 3.3734 5.6274 22.7782 32.4304 62.8584 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 22.7190 32.3979 62.8446 75.7865 114.7750 128.5637 154.9497 189.0900 230.7571 257.1036 302.6623 324.5588 330.1894 398.3903 416.5244 434.7186 435.8629 453.9499 472.0565 503.9766 552.8969 560.3504 597.4345 613.7896 653.3379 685.7745 695.5184 699.7335 720.9052 727.4336 746.3830 754.4235 766.4000 795.7447 829.8723 854.1708 867.9479 889.4922 913.7721 937.9377 939.4564 960.6219 987.3227 988.6631 989.2136 1009.0721 1010.3245 1024.5627 1035.4471 1088.5096 1109.8917 1120.0022 1161.6155 1174.6702 1176.2241 1196.5182 1200.0469 1253.6544 1261.6751 1290.6816 1324.3570 1358.7245 1386.2887 1402.0455 1434.4924 1445.3964 1473.6594 1481.6604 1514.3415 1563.0811 1569.9030 1600.4692 1609.5837 1610.0482 1622.4612 1641.5657 3122.2269 3134.6831 3137.1894 3147.9756 3149.0977 3160.6101 3166.0052 3171.6674 3179.8556 3183.1029 3467.4272 4.4052 5.4151 5.8252 6.0662 7.6516 6.4038 6.1078 5.6026 6.5409 5.8745 6.4122 8.9290 4.3502 2.8016 4.9170 8.0711 5.6630 3.9640 3.9097 6.9760 3.6408 7.2921 8.4506 6.4386 6.9344 4.8763 1.9414 3.2962 6.7333 5.3910 2.5530 1.5704 1.2511 2.4920 6.4135 1.2531 1.3964 7.3340 4.5292 1.4109 1.3806 1.4068 1.5145 1.3291 4.4107 1.3530 5.4832 2.0964 2.4704 1.5987 1.8840 3.6437 1.9965 1.0624 1.2748 1.4134 1.3949 2.0711 2.1105 2.4041 1.3492 2.6628 8.6802 8.1475 2.2597 2.6311 2.5844 2.4779 2.3275 6.0710 6.7922 7.2915 6.4565 5.9614 5.9161 9.8506 1.0876 1.0871 1.0870 1.0919 1.0904 1.0957 1.0954 1.1009 1.0994 1.0934 1.0758 0.0013 0.0033 0.0136 0.0205 0.0594 0.0624 0.0864 0.1180 0.2052 0.2288 0.3461 0.5542 0.2794 0.2620 0.5026 0.8987 0.6339 0.4813 0.5133 1.0439 0.6557 1.3490 1.7771 1.4292 1.7440 1.3511 0.5533 0.9509 2.0618 1.6808 0.8380 0.5266 0.4330 0.9297 2.6023 0.5387 0.6198 3.4188 2.2281 0.7313 0.7179 0.7649 0.8699 0.7654 2.5429 0.8117 3.2977 1.2966 1.5605 1.1160 1.3674 2.6930 1.5872 0.8637 1.0391 1.1922 1.1835 1.9178 1.9794 2.3596 1.3943 2.8964 9.8285 9.4363 2.7397 3.2386 3.3067 3.2050 3.1447 8.7393 9.8629 11.0043 9.8554 9.1049 9.1756 15.6398 6.2465 6.2937 6.3029 6.3755 6.3709 6.4488 6.4692 6.5249 6.5498 6.5275 7.6204 0.8749 0.8906 2.4810 2.4012 0.4692 8.1547 2.7442 0.7587 5.0832 0.0557 12.9729 0.0453 0.5300 0.0779 0.3301 1.9553 0.6275 10.1737 5.7398 14.7373 0.0320 10.7539 22.1190 0.7690 11.6391 5.3311 32.4758 20.8131 1.6262 11.6517 86.1880 65.1510 77.1679 14.7314 17.5455 0.9047 2.9282 5.0107 5.6080 0.6758 16.0415 27.0117 1.8077 0.1961 1.1577 1.5628 1.9945 2.7257 29.5104 26.4734 13.4170 45.2801 1.0445 2.7677 9.0408 4.3470 10.1948 153.0618 8.1930 42.5881 3.4915 259.9876 1.7432 19.4378 3.8189 36.3317 178.7504 7.2309 753.3225 130.8427 38.6665 189.6934 24.4664 26.1547 29.5884 167.2162 11.2539 1.5668 1.2082 18.5415 6.9972 13.7542 17.1309 26.5460 15.0497 2.9246 45.9724 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 0.01 0.00 0.08 0.01 0.01 0.16 0.00 0.02 0.06 0.00 0.02 0.07 0.00 0.00 -0.03 0.01 0.00 0.01 0.00 0.01 0.06 0.00 0.00 0.00 0.00 -0.01 -0.09 0.01 0.01 0.10 0.01 -0.01 -0.02 0.00 0.01 0.00 0.00 0.02 0.04 0.00 -0.02 -0.13 0.00 -0.02 -0.09 0.01 -0.04 0.18 -0.03 0.05 -0.23 0.01 -0.07 0.14 -0.03 0.03 -0.28 -0.02 -0.03 -0.09 0.00 0.00 -0.02 -0.01 -0.01 -0.12 0.01 0.02 0.11 0.01 -0.01 0.01 0.00 -0.02 -0.18 0.00 -0.02 -0.11 0.03 -0.07 0.35 -0.05 0.11 -0.40 0.02 -0.11 0.28 -0.05 0.06 -0.46 -0.02 -0.05 -0.12 -0.01 0.00 -0.04 -0.01 -0.01 0.05 0.00 -0.01 0.20 0.00 -0.01 0.17 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.13 0.00 0.00 0.15 0.01 0.01 0.04 -0.01 -0.01 0.05 0.00 0.00 -0.18 0.00 -0.01 0.05 0.00 -0.01 0.16 0.01 0.01 -0.09 0.01 0.00 -0.20 0.01 0.02 -0.12 -0.01 -0.02 0.11 0.02 0.04 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