Gaussian 09 GINC-KIMIK2027 CBGUSER 000266947 EM64L-G09RevD.01 3-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 222.1772999999999 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,9,5,6,8,3,10,4,2,1/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/rA:29ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;;s5;s3s5;s2;s4s6;s1s8;s5;s6;s8;s10;s11;s12s15;s13;s14s17;s7;s2;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8527.inp" -scrdir="/scratch/" chk=000266947.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 000266947 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 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 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 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 (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 1 1 2 2 2 3 3 4 5 5 5 6 6 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 4 10 3 8 20 4 7 9 6 7 11 9 12 19 10 13 21 14 15 22 16 23 17 24 18 25 16 26 27 18 28 29 1.3976 1.3979 1.41 1.4125 1.0111 1.4496 1.3766 1.3669 1.4201 1.435 1.4269 1.436 1.4255 1.0869 1.4205 1.401 1.089 1.3913 1.3764 1.0885 1.3765 1.0891 1.4021 1.087 1.4027 1.0888 1.4206 1.0889 1.0885 1.3946 1.0896 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 8 2 2 4 1 1 3 6 6 7 5 5 9 3 3 5 2 2 10 4 4 6 1 1 8 5 5 15 6 6 16 8 8 17 10 10 18 11 11 16 12 12 15 13 13 18 14 14 17 1 2 2 2 3 3 3 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 10 8 20 20 4 7 7 3 9 9 7 11 11 9 12 12 5 19 19 10 13 13 6 21 21 8 14 14 15 22 22 16 23 23 17 24 24 18 25 25 16 26 26 15 27 27 18 28 28 17 29 29 116.9728 119.746 120.1598 120.094 118.6211 122.3687 119.0102 122.3616 115.5406 122.0979 119.9676 119.0479 120.9846 119.4926 119.3879 121.1195 120.2336 121.3769 118.3895 119.3193 122.0014 118.6793 119.1982 120.8039 119.9979 122.9792 115.1147 121.9061 120.44 118.8648 120.6953 120.3838 118.8389 120.7773 119.4709 120.5952 119.9338 118.4488 120.0046 121.5466 120.4395 120.6519 118.9086 120.3009 120.7122 118.9869 121.0339 119.0676 119.8985 120.461 119.2939 120.2451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 8 8 20 20 3 3 20 20 2 2 7 7 2 2 4 4 1 1 3 3 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 9 9 2 2 13 13 2 2 10 10 1 1 8 8 5 5 22 22 6 6 23 23 8 8 24 24 10 10 25 25 11 11 26 26 13 13 28 28 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 4 4 10 10 3 3 3 3 8 8 8 8 4 4 4 4 7 7 7 7 9 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 3 9 8 14 4 7 4 7 10 13 10 13 1 9 1 9 5 19 5 19 6 21 6 21 9 12 9 12 3 19 3 19 15 22 15 22 4 21 4 21 16 23 16 23 1 14 1 14 17 24 17 24 18 25 18 25 16 26 16 26 15 27 15 27 18 28 18 28 17 29 17 29 12 27 12 27 14 29 14 29 0.0186 -179.9879 -0.0145 179.9878 0.0437 -179.9755 179.885 -0.1342 -0.04 179.9797 -179.8814 0.1382 -0.0337 179.9732 179.9849 -0.0082 -179.9757 0.0214 0.005 -179.9979 -179.988 0.0073 0.0055 -179.9992 -0.0033 179.9973 179.9966 -0.0028 0.0005 -179.9967 -179.9994 0.0034 0.0 -179.9938 179.9999 0.0062 0.0002 -179.9951 179.9996 0.0043 0.003 179.9972 -179.9964 -0.0022 0.0255 -179.9769 -179.9935 0.0041 179.9772 -0.013 -0.0033 -179.9935 179.9951 -0.0081 -0.0027 179.9941 0.0027 -179.9942 179.9963 -0.0006 -0.0003 179.997 -179.9945 0.0028 0.0012 -179.997 179.9915 -0.0067 0.0005 -179.9986 -179.9962 0.0046 -0.0025 -179.9999 179.9945 -0.0029 0.0002 179.9993 179.9984 -0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7553 LenP2D= 25435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.78D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01543 0.01592 0.01668 0.01700 0.01744 0.01769 0.01786 0.01818 0.01857 0.01911 0.01955 0.01962 0.01965 0.02039 0.02068 0.02076 0.02085 0.02096 0.02097 0.02104 0.02115 0.02125 0.02146 0.02160 0.02182 0.02249 0.14235 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16085 0.21997 0.22001 0.22349 0.22746 0.23105 0.23819 0.23937 0.24463 0.24549 0.24993 0.25015 0.26031 0.32064 0.34859 0.34921 0.34937 0.34944 0.34965 0.34983 0.35004 0.35043 0.35164 0.35411 0.36339 0.38305 0.38536 0.39353 0.39433 0.40380 0.41383 0.41746 0.42408 0.43353 0.44346 0.45213 0.45569 0.45660 0.45812 0.46702 0.47511 0.47896 0.48548 0.49495 0.54078 RFO step: Lambda=-1.77299720D-05. 1 2 3 0.00120918 0.00000240 0.00000000 0.00000162 0.00000030 0.00000030 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 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 D77 D78 D79 D80 2.68187 2.68279 2.65910 2.66159 1.92559 2.73155 2.63838 2.61648 2.73465 2.71233 2.70882 2.71560 2.70571 2.07383 2.68914 2.67128 2.06846 2.64939 2.64391 2.07296 2.64441 2.07235 2.67318 2.07298 2.67674 2.06773 2.70405 2.07072 2.07033 2.67061 2.06931 2.06823 2.06756 2.13174 2.07502 2.07642 2.06089 2.14598 2.07632 2.11387 2.05370 2.11562 2.07958 2.07525 2.12835 2.07412 2.08136 2.12770 2.11598 2.09284 2.07437 2.07316 2.13710 2.07292 2.10475 2.07862 2.09982 2.11914 2.04871 2.11534 2.10688 2.07592 2.10039 2.10625 2.07477 2.10216 2.09948 2.08618 2.09752 2.08888 2.07120 2.12310 2.09993 2.09853 2.08472 2.09669 2.10011 2.08638 2.09968 2.08450 2.09901 2.09008 2.08994 2.10316 0.00010 -3.14155 -0.00009 3.14154 0.00028 -3.14142 3.14043 -0.00127 -0.00027 3.14146 -3.14042 0.00131 -0.00020 3.14146 3.14150 -0.00003 -3.14149 0.00008 -0.00001 3.14156 -3.14150 0.00004 0.00003 3.14158 -0.00005 3.14155 3.14157 -0.00001 0.00005 -3.14153 -3.14157 0.00004 0.00001 -3.14159 -3.14155 0.00003 0.00001 -3.14154 3.14159 0.00004 0.00000 -3.14159 -3.14158 0.00001 0.00017 -3.14146 -3.14156 0.00000 3.14150 -0.00008 0.00004 -3.14154 3.14153 -0.00004 -0.00002 -3.14159 -0.00001 3.14159 -3.14159 0.00000 0.00000 -3.14158 -3.14159 0.00001 -0.00005 3.14156 3.14153 -0.00004 0.00001 -3.14158 3.14158 -0.00001 0.00000 3.14159 3.14159 -0.00001 0.00003 -3.14157 -3.14159 0.00000 0.00047 0.00075 -0.00039 -0.00036 -0.00005 -0.00055 0.00034 0.00000 0.00092 -0.00064 -0.00064 -0.00052 -0.00067 -0.00010 -0.00011 0.00002 -0.00007 -0.00038 0.00013 -0.00014 0.00016 -0.00013 -0.00034 -0.00013 -0.00026 -0.00009 -0.00115 -0.00009 -0.00010 -0.00046 -0.00009 -0.00010 -0.00057 0.00003 -0.00001 -0.00001 0.00019 0.00004 -0.00023 0.00021 -0.00038 0.00017 -0.00018 -0.00033 0.00050 -0.00020 -0.00022 0.00042 0.00027 -0.00052 0.00024 0.00011 0.00025 -0.00036 0.00016 -0.00036 0.00020 0.00004 -0.00017 0.00013 0.00029 0.00005 -0.00034 0.00027 0.00005 -0.00032 0.00017 -0.00023 0.00005 0.00007 -0.00005 -0.00002 0.00003 -0.00025 0.00022 -0.00004 -0.00020 0.00024 0.00003 0.00009 -0.00012 -0.00005 0.00009 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00012 0.00040 -0.00155 -0.00154 0.00050 -0.00025 0.00007 -0.00059 0.00208 -0.00146 -0.00105 -0.00153 -0.00112 0.00049 0.00058 -0.00049 0.00056 -0.00122 0.00022 0.00017 0.00022 0.00017 -0.00060 0.00041 -0.00067 0.00050 -0.00067 0.00002 0.00000 0.00079 -0.00009 -0.00014 -0.00155 0.00003 -0.00008 0.00005 0.00020 -0.00041 0.00021 0.00076 -0.00124 0.00048 -0.00002 -0.00023 0.00025 0.00019 -0.00002 -0.00017 -0.00042 -0.00099 0.00142 0.00014 -0.00027 0.00014 -0.00043 -0.00069 0.00113 0.00041 -0.00091 0.00050 -0.00004 0.00051 -0.00047 -0.00010 0.00054 -0.00044 -0.00055 -0.00030 0.00084 -0.00052 0.00001 0.00051 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-0.00023 -0.00025 -0.00152 -0.00019 -0.00017 -0.00110 -0.00005 0.00005 -0.00001 0.00048 0.00082 -0.00131 0.00044 -0.00060 0.00017 -0.00087 -0.00130 0.00218 -0.00110 -0.00093 0.00203 0.00186 -0.00311 0.00124 0.00026 0.00139 -0.00165 0.00125 -0.00225 0.00100 -0.00003 -0.00015 0.00018 0.00162 0.00039 -0.00201 0.00157 0.00032 -0.00189 0.00143 -0.00147 0.00004 0.00088 -0.00044 -0.00043 -0.00032 -0.00110 0.00142 -0.00064 -0.00086 0.00150 -0.00015 0.00103 -0.00088 -0.00069 0.00117 -0.00048 -0.00006 -0.00002 0.00005 0.00002 -0.00014 -0.00009 0.00041 0.00046 0.00013 0.00007 -0.00042 -0.00048 0.00010 0.00007 0.00006 0.00002 -0.00005 -0.00005 0.00000 0.00000 -0.00005 -0.00003 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00008 -0.00005 -0.00003 0.00000 0.00004 0.00004 -0.00002 -0.00001 0.00004 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00163 0.00251 -0.00175 -0.00163 0.00013 -0.00203 0.00109 0.00001 0.00386 -0.00235 -0.00210 -0.00204 -0.00220 -0.00006 0.00003 0.00008 0.00002 -0.00123 0.00066 -0.00030 0.00073 -0.00030 -0.00097 -0.00020 -0.00077 -0.00009 -0.00347 -0.00021 -0.00025 -0.00073 -0.00028 -0.00031 -0.00265 -0.00002 -0.00002 0.00004 0.00068 0.00042 -0.00110 0.00120 -0.00185 0.00065 -0.00089 -0.00153 0.00242 -0.00091 -0.00094 0.00185 0.00144 -0.00410 0.00266 0.00040 0.00112 -0.00152 0.00082 -0.00294 0.00212 0.00038 -0.00106 0.00068 0.00157 0.00090 -0.00248 0.00147 0.00086 -0.00234 0.00088 -0.00176 0.00088 0.00035 -0.00043 0.00008 -0.00009 -0.00202 0.00211 -0.00048 -0.00176 0.00224 0.00002 0.00065 -0.00067 -0.00041 0.00055 -0.00013 -0.00008 -0.00003 0.00006 0.00003 -0.00019 -0.00012 0.00052 0.00058 0.00017 0.00010 -0.00053 -0.00061 0.00014 0.00009 0.00008 0.00003 -0.00008 -0.00007 -0.00001 0.00000 -0.00007 -0.00004 -0.00002 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00011 -0.00008 -0.00004 0.00000 0.00006 0.00006 -0.00002 -0.00002 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 2.68350 2.68530 2.65734 2.65995 1.92572 2.72952 2.63947 2.61650 2.73851 2.70998 2.70672 2.71356 2.70351 2.07377 2.68917 2.67136 2.06848 2.64816 2.64456 2.07266 2.64514 2.07205 2.67220 2.07278 2.67597 2.06764 2.70058 2.07051 2.07009 2.66988 2.06902 2.06792 2.06491 2.13173 2.07500 2.07645 2.06157 2.14639 2.07522 2.11507 2.05185 2.11627 2.07869 2.07372 2.13077 2.07321 2.08042 2.12955 2.11742 2.08874 2.07703 2.07356 2.13822 2.07140 2.10556 2.07568 2.10194 2.11952 2.04765 2.11601 2.10845 2.07682 2.09791 2.10772 2.07564 2.09982 2.10037 2.08442 2.09840 2.08923 2.07077 2.12318 2.09984 2.09651 2.08683 2.09621 2.09835 2.08862 2.09969 2.08515 2.09835 2.08966 2.09049 2.10303 0.00002 -3.14158 -0.00002 3.14157 0.00009 -3.14154 3.14095 -0.00069 -0.00010 3.14156 -3.14095 0.00070 -0.00006 3.14155 3.14158 0.00000 -3.14157 0.00001 -0.00002 3.14156 -3.14157 0.00000 0.00001 3.14158 -0.00002 3.14158 3.14159 0.00000 0.00003 -3.14155 -3.14158 0.00003 0.00000 -3.14159 -3.14158 0.00001 0.00000 -3.14157 3.14159 0.00002 0.00000 -3.14159 -3.14159 0.00000 0.00006 -3.14154 3.14159 -0.00001 3.14155 -0.00003 0.00002 -3.14156 3.14158 0.00000 -0.00001 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00003 3.14158 3.14155 -0.00003 0.00001 -3.14159 3.14158 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14158 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001150 0.000231 0.006958 0.001210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.866217e-05 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 1 1 2 2 2 3 3 4 5 5 5 6 6 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 4 10 3 8 20 4 7 9 6 7 11 9 12 19 10 13 21 14 15 22 16 23 17 24 18 25 16 26 27 18 28 29 1.4192 1.4197 1.4071 1.4085 1.019 1.4455 1.3962 1.3846 1.4471 1.4353 1.4334 1.437 1.4318 1.0974 1.423 1.4136 1.0946 1.402 1.3991 1.097 1.3994 1.0966 1.4146 1.097 1.4165 1.0942 1.4309 1.0958 1.0956 1.4132 1.095 1.0945 -DE/DX = 0.0005|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0012|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001 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 4 3 3 8 2 2 4 1 1 3 6 6 7 5 5 9 3 3 5 2 2 10 4 4 6 1 1 8 5 5 15 6 6 16 8 8 17 10 10 18 11 11 16 12 12 15 13 13 18 14 14 17 1 2 2 2 3 3 3 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 10 8 20 20 4 7 7 3 9 9 7 11 11 9 12 12 5 19 19 10 13 13 6 21 21 8 14 14 15 22 22 16 23 23 17 24 24 18 25 25 16 26 26 15 27 27 18 28 28 17 29 29 118.4624 122.14 118.8902 118.9698 118.0804 122.9554 118.9642 121.1156 117.6682 121.2162 119.1513 118.9032 121.9454 118.8384 119.2533 121.9083 121.2366 119.9109 118.8525 118.7836 122.4469 118.7695 120.5932 119.096 120.3108 121.418 117.3823 121.1998 120.7153 118.9412 120.3435 120.6792 118.8758 120.445 120.2914 119.5295 120.1791 119.6842 118.6711 121.6447 120.3173 120.2369 119.4459 120.1318 120.3273 119.5409 120.3025 119.4329 120.2646 119.7527 119.7449 120.5025 -DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 10 10 4 4 8 8 20 20 3 3 20 20 2 2 7 7 2 2 4 4 1 1 3 3 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 9 9 2 2 13 13 2 2 10 10 1 1 8 8 5 5 22 22 6 6 23 23 8 8 24 24 10 10 25 25 11 11 26 26 13 13 28 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 4 4 10 10 3 3 3 3 8 8 8 8 4 4 4 4 7 7 7 7 9 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 3 9 8 14 4 7 4 7 10 13 10 13 1 9 1 9 5 19 5 19 6 21 6 21 9 12 9 12 3 19 3 19 15 22 15 22 4 21 4 21 16 23 16 23 1 14 1 14 17 24 17 24 18 25 18 25 16 26 16 26 15 27 15 27 18 28 18 28 17 29 17 29 12 27 12 27 14 29 14 0.0058 -179.9975 -0.0049 179.9972 0.0163 -179.9901 179.9336 -0.0728 -0.0155 179.9924 -179.9328 0.0751 -0.0113 179.9922 179.9948 -0.0017 -179.9942 0.0048 -0.0007 179.9983 -179.9949 0.0026 0.0018 179.9992 -0.0028 179.9978 179.9988 -0.0006 0.0029 -179.9961 -179.9987 0.0023 0.0008 -179.9998 -179.9976 0.0018 0.0005 -179.9969 179.9999 0.0025 0.0001 -179.9998 -179.9993 0.0007 0.0096 -179.9926 180.002 -0.0002 179.9945 -0.0048 0.0024 -179.997 179.9967 -0.0021 -0.0013 -180.0 -0.0004 -180.0003 -179.9998 0.0003 0.0003 180.0006 -179.9998 0.0005 -0.0031 179.9983 179.9962 -0.0024 0.0005 -179.9993 179.9992 -0.0006 -0.0001 179.9996 179.9998 -0.0005 0.0016 -179.9985 180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,9,5,6,8,3,10,4,2,1/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/rA:29ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;;s5;s3s5;s2;s4s6;s1s8;s5;s6;s8;s10;s11;s12s15;s13;s14s17;s7;s2;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.873629 0.000000 2.494667 1.409978 0.000000 1.397598 2.459150 1.449581 0.000000 4.198797 3.748826 2.437948 2.802297 0.000000 3.667703 4.246519 2.837799 2.417780 1.420103 0.000000 3.727627 2.441587 1.376605 2.435533 1.434991 2.472192 0.000000 2.476597 1.412456 2.441166 2.805527 4.877338 5.061307 3.717164 0.000000 2.338579 3.724106 2.464826 1.366884 2.467146 1.436027 2.843875 4.171512 0.000000 1.397901 2.444918 2.807624 2.383207 5.024381 4.800452 4.183034 1.420454 3.607727 0.000000 5.624915 4.932044 3.743840 4.228983 1.426937 2.453699 2.490709 6.171205 3.766812 6.427548 0.000000 4.830339 5.671970 4.262993 3.726702 2.456714 1.425480 3.771124 6.454259 2.492003 6.075334 2.812456 0.000000 3.729878 2.460686 3.737218 4.205026 6.164124 6.445360 4.900652 1.400954 5.569875 2.427010 7.389614 7.846561 0.000000 2.353921 3.732149 4.198215 3.626777 6.363221 6.001954 5.572688 2.458171 4.692261 1.391337 7.778739 7.183520 2.828550 0.000000 6.401925 6.157377 4.871093 5.051973 2.433218 2.814300 3.746729 7.310347 4.250262 7.382827 1.376358 2.426184 8.591038 8.676898 0.000000 6.066406 6.472224 5.083111 4.849198 2.819034 2.431419 4.253998 7.433818 3.747405 7.231661 2.427711 1.376538 8.794335 8.414710 1.420632 0.000000 4.168462 3.729713 4.861160 5.006357 7.294588 7.380773 6.125782 2.421041 6.320439 2.772576 8.590765 8.731133 1.402125 2.428134 9.726436 9.790380 0.000000 3.644598 4.222309 5.047630 4.782704 7.382628 7.198360 6.406939 2.810441 5.963180 2.400600 8.762624 8.449265 2.434529 1.402721 9.768081 9.628637 1.394569 0.000000 4.638308 2.710159 2.152791 3.437985 2.173420 3.444150 1.086913 4.113134 3.930540 4.865784 2.699625 4.627905 5.087073 6.247852 4.070608 4.869857 6.418832 6.909608 0.000000 3.884671 1.011062 2.107781 3.381167 4.095681 4.860358 2.670566 2.109364 4.559044 3.362153 5.074304 6.267115 2.680217 4.557910 6.391093 6.905985 4.070372 4.827418 2.514513 0.000000 2.548040 4.598448 3.455768 2.139839 3.453901 2.193601 3.932874 4.796463 1.089015 3.941139 4.643750 2.731327 6.158008 4.772197 4.892962 4.101867 6.713715 6.136543 5.019555 5.501006 0.000000 6.248774 5.047733 4.075864 4.861704 2.172690 3.434619 2.705360 6.393637 4.636293 6.869971 1.088495 3.900941 7.488373 8.253584 2.146793 3.420645 8.775607 9.111703 2.457282 4.970269 5.589396 0.000000 4.927854 6.275051 4.895949 4.065577 3.436910 2.171587 4.640428 6.869365 2.707017 6.273171 3.901526 1.089093 8.269839 7.230741 3.420680 2.148313 9.015589 8.567954 5.576452 6.977195 2.491172 4.989999 0.000000 4.633455 2.715419 4.116813 4.879191 6.442990 6.937862 5.073786 2.166686 6.237644 3.421795 7.540478 8.361277 1.087036 3.915479 8.820276 9.187385 2.160721 3.414824 5.025717 2.511253 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0.90993 0.97869 1.17829 1.30031 0.14026 0.35567 0.46190 1.15900 0.83126 0.80828 0.76278 0.95275 0.97718 1.21667 0.11079 0.19445 0.49066 1.17430 0.81398 0.76186 0.26879 0.88141 0.89448 0.82918 -0.09856 -0.11368 0.20574 1.17434 0.81385 0.77085 0.29880 0.82755 0.89059 0.85597 -0.05861 0.04454 0.20754 1.17432 0.81383 0.75541 0.42318 0.92560 0.91974 0.77918 -0.08763 -0.32977 0.20026 1.17431 0.81384 0.75439 0.42462 0.92493 0.91857 0.78431 -0.06126 -0.34933 0.20840 1.17423 0.81401 0.73732 0.59320 0.91130 0.93102 0.82361 0.18739 0.21808 0.27164 1.17429 0.81406 0.76328 0.25656 0.87702 0.89588 0.83550 -0.09589 -0.07232 0.20897 1.17426 0.81397 0.74304 0.59620 0.91612 0.94673 0.79574 0.17075 0.21006 0.25026 1.17433 0.81394 0.77308 0.27105 0.81696 0.89797 0.86359 -0.06317 0.03268 0.20820 1.17433 0.81401 0.75223 0.52887 0.92294 0.94117 0.77136 0.06945 0.20352 0.25574 1.17434 0.81400 0.75307 0.52984 0.92445 0.94238 0.76623 0.06822 0.20188 0.25143 1.17428 0.81412 0.74519 0.54056 0.90866 0.93596 0.80769 0.04459 0.18935 0.26314 1.17431 0.81408 0.74972 0.54955 0.91531 0.94835 0.78294 0.02089 0.18382 0.24368 1.17437 0.81412 0.75358 0.52099 0.94435 0.91935 0.76131 0.11704 -0.00294 0.24616 1.17437 0.81413 0.75304 0.52056 0.94363 0.91865 0.76431 0.10924 0.00552 0.24758 1.17437 0.81416 0.75445 0.50984 0.93243 0.92265 0.77043 0.10327 -0.00211 0.24329 1.17436 0.81417 0.75260 0.51380 0.93045 0.92254 0.77691 0.10156 0.00178 0.25021 0.51863 0.23880 0.49740 0.19771 0.51328 0.21790 0.52078 0.23813 0.52006 0.23445 0.51875 0.24517 0.51363 0.22336 0.51967 0.25092 0.51966 0.24973 0.51843 0.25215 0.51846 0.24782 -0.7506 -2.2014 -0.0027 2.3258 -92.4016 -87.4945 -111.7706 3.0798 0.0009 0.0087 4.8207 9.7277 -14.5484 3.0798 0.0009 0.0087 -7.1869 -13.7895 -0.0141 -3.9633 1.9775 -0.0069 -1.4263 2.8122 -0.0213 -0.0048 -5672.5662 -818.9017 -122.8715 -10.7016 -0.0063 18.2828 0.0518 0.0930 0.0041 -1071.6474 -1220.0884 -200.5329 0.0155 0.0360 -3.3333 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 0 222.1772999999999 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,9,5,6,8,3,10,4,2,1/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/rA:29ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;;s5;s3s5;s2;s4s6;s1s8;s5;s6;s8;s10;s11;s12s15;s13;s14s17;s7;s2;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.841340 0.000000 2.494731 1.407133 0.000000 1.419186 2.446273 1.445476 0.000000 4.259624 3.773951 2.467337 2.840719 0.000000 3.730939 4.270827 2.865092 2.451002 1.447116 0.000000 3.753351 2.463076 1.396171 2.448123 1.435302 2.485513 0.000000 2.479253 1.408451 2.464230 2.838020 4.931007 5.123243 3.753881 0.000000 2.399175 3.723786 2.465964 1.384584 2.483007 1.437035 2.839423 4.222299 0.000000 1.419670 2.436982 2.842770 2.439256 5.108415 4.889968 4.238405 1.423033 3.690914 0.000000 5.692463 4.971243 3.784456 4.273854 1.433447 2.480751 2.508402 6.230717 3.787496 6.517014 0.000000 4.906943 5.702614 4.296647 3.767809 2.483794 1.431800 3.789853 6.524072 2.508026 6.175369 2.839632 0.000000 3.753736 2.473521 3.766316 4.251037 6.216732 6.515052 4.936523 1.413579 5.634904 2.441212 7.444410 7.925083 0.000000 2.410789 3.730584 4.244528 3.704739 6.467529 6.119161 5.639803 2.461224 4.809948 1.401996 7.887610 7.317536 2.829919 0.000000 6.492297 6.214559 4.929237 5.114308 2.461903 2.848222 3.783332 7.392665 4.284990 7.495969 1.399094 2.452771 8.671676 8.814745 0.000000 6.162155 6.524763 5.137891 4.911241 2.853571 2.460255 4.288632 7.520506 3.783376 7.350196 2.454824 1.399360 8.885097 8.564796 1.430921 0.000000 4.231123 3.757458 4.916796 5.088997 7.382763 7.489897 6.188998 2.452848 6.430231 2.812099 8.678927 8.852770 1.414584 2.447526 9.843866 9.922941 0.000000 3.715342 4.248443 5.112177 4.875802 7.494061 7.325801 6.486526 2.840654 6.091032 2.436979 8.876660 8.592078 2.452678 1.416468 9.911553 9.785749 1.413224 0.000000 4.652497 2.718566 2.163722 3.449329 2.187375 3.475406 1.097423 4.122495 3.936842 4.897853 2.735251 4.667443 5.086493 6.286065 4.128238 4.925621 6.441465 6.954313 0.000000 3.860310 1.018979 2.098526 3.369504 4.100403 4.874296 2.673566 2.100550 4.553269 3.356713 5.092878 6.287195 2.677424 4.553453 6.430323 6.943771 4.081540 4.844538 2.497271 0.000000 2.593313 4.587951 3.451846 2.142222 3.481101 2.202472 3.933780 4.835409 1.094581 4.008188 4.678106 2.759542 6.216528 4.883446 4.941664 4.152260 6.819588 6.258789 5.031199 5.490243 0.000000 6.318574 5.099139 4.126804 4.913785 2.186309 3.471912 2.735904 6.455734 4.665588 6.960376 1.096965 3.936597 7.540671 8.358209 2.170591 3.452463 8.856595 9.220010 2.503406 4.999056 5.630980 0.000000 5.012984 6.308826 4.933445 4.111478 3.473073 2.183847 4.665973 6.947157 2.733298 6.380868 3.936267 1.096643 8.360730 7.378478 3.451416 2.171642 9.153054 8.725503 5.621415 7.003147 2.528934 5.033229 0.000000 4.647898 2.719998 4.123248 4.904810 6.458419 6.977208 5.077870 2.174882 6.276241 3.437035 7.555094 8.407801 1.096974 3.926893 8.861169 9.241414 2.182786 3.446690 4.988276 2.492670 6.977123 7.491156 8.954838 0.000000 2.597363 4.589242 4.852435 4.012221 6.851710 6.277155 6.216908 3.440644 4.876652 2.152878 8.285152 7.333407 3.923759 1.094195 9.077031 8.655960 3.450355 2.197714 6.982225 5.486824 4.702172 8.870350 7.230639 5.020696 0.000000 7.574185 7.134185 5.906377 6.186030 3.456461 3.943920 4.673516 8.367408 5.380751 8.544184 2.168468 3.438749 9.605704 9.878269 1.095777 2.188582 10.819823 10.946081 4.835246 7.251146 6.020102 2.505070 4.349035 9.721177 10.163382 0.000000 7.073135 7.603702 6.209723 5.889593 3.949061 3.455229 5.384185 8.564071 4.674136 8.318242 3.440590 2.169502 9.941062 9.483903 2.189449 1.095574 10.944893 10.744818 6.002985 8.038144 4.862510 4.349373 2.508240 10.322672 9.496387 2.509773 0.000000 5.326134 4.642325 5.889749 6.158659 8.354685 8.537051 7.103276 3.439972 7.510545 3.907115 9.609075 9.914090 2.173135 3.442584 10.815437 10.954637 1.095030 2.180866 7.247664 4.795283 7.914371 9.712052 10.237626 2.504145 4.363643 11.765828 11.988679 0.000000 4.587040 5.342794 6.177421 5.840943 8.527410 8.276956 7.559936 3.935111 6.985928 3.426934 9.923779 9.493896 3.446742 2.177734 10.922805 10.729902 2.182935 1.094462 8.046818 5.926663 7.037494 10.295452 9.546289 4.354125 2.533612 11.969956 11.659010 2.520637 0.000000 1.5914281 0.2126728 0.1876023 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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7535 LenP2D= 25276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.83D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -745.016796335589 -745.014564107685 0.002232227904 -745.206168080261 -0.191603972577 -745.262262717816 -0.056094637555 -745.300664356846 -0.038401639029 -745.302300840078 -0.001636483232 -745.302368537287 -0.000067697209 -745.302427235148 -0.000058697860 -745.302375808776 0.000051426372 -745.302375144864 0.000000663912 -745.302376344941 -0.000001200077 -745.302376406033 -0.000000061092 -745.302376463964 -0.000000057930 -745.302376465837 -0.000000001873 -745.302376465979 -0.000000000143 -745.302376465989 -0.000000000009 -745.302376465996 -0.000000000007 -745.302376466 17 7.422316554925e+02 -4.055811668911e+03 1.407232581318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.95295297e-01 -8.66081935e-01 -1.06345516e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 -0.000187220 0.001797620 0.000011202 -0.000982491 0.018255586 -0.000053245 -0.013879575 0.001053298 0.000026989 -0.000493010 -0.005294624 -0.000001812 -0.001754203 -0.018470723 -0.000006391 -0.002376461 0.018555418 0.000008114 0.014881623 0.003998051 -0.000005399 0.009122584 -0.004705337 0.000020630 0.018262660 -0.004016768 -0.000003925 -0.005630991 0.001538197 -0.000002088 -0.011241131 -0.006526471 -0.000007319 -0.011524394 0.006438232 -0.000004358 -0.001392785 -0.000046063 0.000004563 -0.003910493 -0.001389844 0.000001416 0.014991419 0.003321135 0.000000029 0.015240851 -0.002528779 -0.000001894 -0.009567995 -0.009499098 -0.000005953 -0.009441912 0.010857716 -0.000000582 -0.001483887 -0.006403143 0.000004365 0.000066929 -0.005855096 0.000011801 -0.002269740 0.002701273 -0.000001055 0.000315355 -0.005484587 0.000002328 -0.000034954 0.004854827 0.000003265 0.001038507 -0.006153911 -0.000000091 0.002054956 0.002625948 -0.000004469 0.003809757 -0.002789996 0.000002080 0.003812510 0.003020533 0.000000558 -0.003535849 -0.001540725 -0.000001073 -0.003890059 0.001687330 0.000002311 0.018555418 0.006323186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -745.308326819510 -745.308389639725 -0.000062820216 -745.308377952074 0.000011687652 -745.308395545842 -0.000017593768 -745.308309238255 0.000086307588 -745.308309461812 -0.000000223558 -745.308309547942 -0.000000086130 -745.308309768536 -0.000000220594 -745.308309781128 -0.000000012591 -745.308309781238 -0.000000000110 -745.308309781309 -0.000000000071 -745.308309781326 -0.000000000018 -745.308309781 12 7.415553568083e+02 -4.033792214630e+03 1.396604649933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 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 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H 1S 2S 20 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|20 H 1S|2S|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 1.13229 0.85936 0.94307 0.91656 0.96376 1.17794 1.29870 0.15514 0.36634 0.46757 1.15901 0.83126 0.80867 0.76331 0.95424 0.97813 1.21260 0.09922 0.20239 0.48715 1.17431 0.81401 0.76130 0.28350 0.87468 0.89683 0.82561 -0.09133 -0.11338 0.20790 1.17437 0.81388 0.76897 0.31817 0.81714 0.88453 0.85247 -0.05624 0.04357 0.20986 1.17435 0.81386 0.75481 0.43860 0.92171 0.91098 0.77517 -0.09719 -0.33866 0.20244 1.17434 0.81387 0.75362 0.44151 0.91982 0.90927 0.78229 -0.07140 -0.35429 0.21084 1.17425 0.81403 0.73635 0.60071 0.90331 0.92399 0.82351 0.19066 0.21236 0.27571 1.17431 0.81408 0.76313 0.26958 0.87089 0.89887 0.83146 -0.09189 -0.07708 0.20968 1.17428 0.81399 0.74252 0.60338 0.90820 0.94381 0.79401 0.17044 0.20560 0.25473 1.17436 0.81396 0.77146 0.28989 0.80889 0.88969 0.86053 -0.06508 0.03433 0.20974 1.17437 0.81404 0.75098 0.54847 0.91388 0.93446 0.76849 0.06913 0.19986 0.25983 1.17437 0.81403 0.75211 0.54883 0.91514 0.93673 0.76248 0.06709 0.19756 0.25515 1.17431 0.81414 0.74448 0.54997 0.90070 0.92801 0.80672 0.04269 0.18188 0.26685 1.17433 0.81410 0.74934 0.55749 0.90581 0.94533 0.78101 0.01502 0.17528 0.24790 1.17441 0.81415 0.75363 0.53241 0.93558 0.91265 0.75621 0.11374 0.00111 0.25043 1.17440 0.81416 0.75284 0.53250 0.93466 0.91157 0.76023 0.10973 0.00643 0.25218 1.17440 0.81418 0.75448 0.52229 0.92610 0.91547 0.76505 0.09901 0.00435 0.24654 1.17439 0.81420 0.75221 0.52697 0.92332 0.91337 0.77456 0.10293 0.00347 0.25441 0.51428 0.25213 0.49479 0.19951 0.51091 0.22653 0.51673 0.24568 0.51640 0.24124 0.51462 0.25813 0.51130 0.23290 0.51630 0.25826 0.51619 0.25718 0.51553 0.25654 0.51521 0.25309 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 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 -0.280744 -0.495987 0.366580 0.173271 0.443936 0.420135 -0.654893 0.336995 -0.610959 0.212217 -0.433504 -0.423493 -0.409754 -0.365614 -0.244325 -0.248686 -0.221879 -0.239847 0.233588 0.305696 0.262566 0.237589 0.242356 0.227251 0.255803 0.225439 0.226628 0.227932 0.231703 0.00000 -3.11210303e-01 -8.85224449e-01 -6.34088473e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7910 -2.2500 -0.0016 2.3850 -91.4972 -87.8849 -112.3754 3.2035 0.0015 0.0051 5.7553 9.3676 -15.1229 3.2035 0.0015 0.0051 -9.5543 -14.9345 -0.0107 -3.1401 1.9121 -0.0060 -1.6371 2.2443 -0.0136 -0.0040 -5786.2849 -827.2749 -124.1992 -9.8743 0.0665 21.1707 0.0197 0.1138 -0.0103 -1096.2419 -1259.8964 -202.0972 0.0114 0.0415 -2.2306 0 -745.3083098 6.429E-9 5.243E-4 4.2789015,6.964594,-11.2434955,2.3816974,0.0011406,0.0037939 C01 [X(C16H11N1O1)] -0.3112103 -0.8852244 -0.0006341 @ 0.000313876 0.001240590 0.000005171 0.000083175 0.000325863 -0.000031508 -0.001002180 0.000220512 0.000009787 0.000329763 -0.001172480 -0.000001356 -0.000071793 -0.002119847 0.000000169 0.000094589 0.001968663 0.000000131 0.001282985 0.000630892 -0.000003257 0.000684514 -0.000453570 0.000010311 0.000629653 -0.000340208 -0.000001073 -0.001066007 -0.000587034 -0.000001020 -0.000756508 0.000559320 0.000000600 -0.000829269 -0.000546928 -0.000000276 -0.000592078 0.000429064 -0.000003367 0.000164483 -0.000254180 -0.000000623 0.000318838 0.001256141 -0.000000227 0.000464173 -0.001222974 0.000000313 0.000294405 0.000090536 0.000000300 0.000066420 -0.000149916 -0.000000285 -0.000368216 0.000097874 0.000000470 0.000001096 0.000054126 0.000015921 -0.000267901 -0.000079141 0.000000022 0.000189740 0.000138112 0.000000098 0.000183267 -0.000128135 0.000000001 0.000139149 0.000131086 -0.000000035 0.000006540 -0.000095200 -0.000000305 -0.000184508 -0.000153177 0.000000010 -0.000192223 0.000135282 -0.000000302 0.000034482 0.000129894 0.000000345 0.000049534 -0.000105165 -0.000000015 222.1772999999999 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,9,5,6,8,3,10,4,2,1/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/rA:29ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;;s5;s3s5;s2;s4s6;s1s8;s5;s6;s8;s10;s11;s12s15;s13;s14s17;s7;s2;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000266947 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C16H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,9,5,6,8,3,10,4,2,1/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/rA:29ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;;s5;s3s5;s2;s4s6;s1s8;s5;s6;s8;s10;s11;s12s15;s13;s14s17;s7;s2;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8906.inp" -scrdir="/scratch/" chk=000266947-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 000266947 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 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 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 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 (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| 0.002120 0.000524 0.007459 0.001874 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.170612e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.3239047589 202 476 202 61 61 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 29 29 29 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 0 222.1772999999999 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,9,5,6,8,3,10,4,2,1/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/rA:29ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;;s5;s3s5;s2;s4s6;s1s8;s5;s6;s8;s10;s11;s12s15;s13;s14s17;s7;s2;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.841340 0.000000 2.494730 1.407133 0.000000 1.419186 2.446273 1.445475 0.000000 4.259624 3.773951 2.467338 2.840718 0.000000 3.730938 4.270827 2.865092 2.451001 1.447116 0.000000 3.753351 2.463076 1.396171 2.448123 1.435302 2.485512 0.000000 2.479254 1.408451 2.464231 2.838021 4.931008 5.123243 3.753882 0.000000 2.399175 3.723786 2.465964 1.384583 2.483007 1.437035 2.839423 4.222300 0.000000 1.419670 2.436982 2.842770 2.439256 5.108415 4.889968 4.238405 1.423034 3.690914 0.000000 5.692463 4.971244 3.784457 4.273854 1.433447 2.480751 2.508402 6.230718 3.787497 6.517015 0.000000 4.906943 5.702614 4.296646 3.767808 2.483793 1.431799 3.789852 6.524072 2.508026 6.175369 2.839632 0.000000 3.753736 2.473521 3.766315 4.251037 6.216732 6.515052 4.936523 1.413578 5.634903 2.441212 7.444410 7.925082 0.000000 2.410789 3.730583 4.244527 3.704739 6.467529 6.119161 5.639803 2.461223 4.809948 1.401996 7.887610 7.317536 2.829918 0.000000 6.492296 6.214559 4.929238 5.114308 2.461903 2.848222 3.783331 7.392665 4.284990 7.495968 1.399094 2.452770 8.671676 8.814745 0.000000 6.162155 6.524762 5.137891 4.911240 2.853571 2.460255 4.288632 7.520507 3.783376 7.350196 2.454824 1.399359 8.885096 8.564795 1.430921 0.000000 4.231124 3.757458 4.916796 5.088998 7.382764 7.489898 6.188999 2.452848 6.430231 2.812100 8.678928 8.852771 1.414584 2.447527 9.843867 9.922941 0.000000 3.715342 4.248444 5.112177 4.875803 7.494062 7.325802 6.486527 2.840654 6.091032 2.436979 8.876661 8.592078 2.452678 1.416468 9.911553 9.785749 1.413225 0.000000 4.652497 2.718566 2.163723 3.449329 2.187376 3.475406 1.097424 4.122495 3.936843 4.897853 2.735251 4.667443 5.086493 6.286065 4.128238 4.925621 6.441466 6.954313 0.000000 3.860310 1.018979 2.098525 3.369504 4.100403 4.874296 2.673566 2.100550 4.553269 3.356713 5.092878 6.287195 2.677424 4.553452 6.430322 6.943771 4.081540 4.844538 2.497271 0.000000 2.593313 4.587951 3.451845 2.142222 3.481101 2.202472 3.933780 4.835410 1.094581 4.008188 4.678106 2.759541 6.216528 4.883446 4.941663 4.152259 6.819589 6.258790 5.031199 5.490243 0.000000 6.318574 5.099139 4.126805 4.913785 2.186310 3.471913 2.735904 6.455734 4.665589 6.960376 1.096966 3.936597 7.540671 8.358209 2.170592 3.452464 8.856596 9.220011 2.503406 4.999056 5.630981 0.000000 5.012983 6.308825 4.933444 4.111478 3.473073 2.183846 4.665972 6.947157 2.733298 6.380867 3.936266 1.096643 8.360729 7.378478 3.451416 2.171642 9.153055 8.725503 5.621415 7.003146 2.528933 5.033229 0.000000 4.647898 2.719999 4.123248 4.904810 6.458419 6.977208 5.077870 2.174881 6.276241 3.437035 7.555094 8.407801 1.096975 3.926893 8.861168 9.241414 2.182786 3.446690 4.988276 2.492670 6.977123 7.491156 8.954838 0.000000 2.597363 4.589242 4.852435 4.012222 6.851711 6.277155 6.216909 3.440645 4.876652 2.152878 8.285152 7.333407 3.923758 1.094196 9.077031 8.655960 3.450356 2.197714 6.982226 5.486825 4.702173 8.870351 7.230639 5.020697 0.000000 7.574185 7.134185 5.906378 6.186030 3.456461 3.943920 4.673516 8.367409 5.380751 8.544184 2.168468 3.438749 9.605704 9.878269 1.095777 2.188583 10.819824 10.946082 4.835246 7.251146 6.020101 2.505071 4.349034 9.721177 10.163383 0.000000 7.073135 7.603702 6.209723 5.889593 3.949061 3.455230 5.384184 8.564072 4.674137 8.318242 3.440589 2.169502 9.941062 9.483903 2.189449 1.095574 10.944894 10.744819 6.002985 8.038144 4.862510 4.349373 2.508240 10.322672 9.496388 2.509772 0.000000 5.326134 4.642326 5.889749 6.158660 8.354685 8.537051 7.103276 3.439972 7.510546 3.907116 9.609075 9.914090 2.173136 3.442584 10.815437 10.954638 1.095029 2.180866 7.247665 4.795283 7.914372 9.712053 10.237626 2.504146 4.363643 11.765828 11.988679 0.000000 4.587040 5.342794 6.177421 5.840944 8.527410 8.276956 7.559936 3.935111 6.985928 3.426934 9.923779 9.493896 3.446742 2.177735 10.922805 10.729902 2.182935 1.094462 8.046818 5.926663 7.037494 10.295453 9.546288 4.354125 2.533612 11.969956 11.659010 2.520637 0.000000 C16H11NO 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 0 222.1772999999999 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,9,5,6,8,3,10,4,2,1/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/rA:29ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;;s5;s3s5;s2;s4s6;s1s8;s5;s6;s8;s10;s11;s12s15;s13;s14s17;s7;s2;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5914284 0.2126728 0.1876023 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= 8515 NPrTT= 44367 LenC2= 7535 LenP2D= 25276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.83D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -745.041481242927 -745.028725768746 0.012755474180 -745.211353221731 -0.182627452984 -745.270828842745 -0.059475621014 -745.306461433237 -0.035632590492 -745.308261149104 -0.001799715866 -745.308330866887 -0.000069717784 -745.308394547135 -0.000063680247 -745.308309031553 0.000085515581 -745.308308240996 0.000000790558 -745.308309623776 -0.000001382780 -745.308309711945 -0.000000088169 -745.308309785037 -0.000000073092 -745.308309788536 -0.000000003499 -745.308309788703 -0.000000000168 -745.308309788726 -0.000000000023 -745.308309788739 -0.000000000013 -745.308309789 17 7.415553562946e+02 -4.033792231140e+03 1.396604660298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388115. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.56D-15 1.11D-09 XBig12= 1.37D+03 2.60D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.56D-15 1.11D-09 XBig12= 1.97D+02 2.70D+00. 87 vectors produced by pass 2 Test12= 9.56D-15 1.11D-09 XBig12= 1.41D+00 1.51D-01. 87 vectors produced by pass 3 Test12= 9.56D-15 1.11D-09 XBig12= 5.48D-04 2.56D-03. 72 vectors produced by pass 4 Test12= 9.56D-15 1.11D-09 XBig12= 1.07D-07 2.85D-05. 15 vectors produced by pass 5 Test12= 9.56D-15 1.11D-09 XBig12= 6.36D-12 1.99D-07. 2 vectors produced by pass 6 Test12= 9.56D-15 1.11D-09 XBig12= 2.11D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 437 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.971 -0.038 176.562 0.010 0.005 68.460 773.209 3.378 405.932 0.025 0.010 101.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1794.100S Sat Mar 3 06:47:40 2018 -18.81289 -14.04568 -9.97472 -9.97193 -9.96578 -9.96389 -9.91745 -9.91601 -9.91445 -9.91018 -9.91006 -9.90905 -9.90718 -9.90681 -9.90294 -9.90234 -9.90230 -9.90161 -0.99749 -0.88843 -0.80113 -0.77882 -0.74241 -0.70991 -0.68864 -0.68602 -0.65573 -0.65075 -0.59657 -0.58688 -0.56171 -0.54255 -0.52689 -0.51437 -0.49142 -0.47193 -0.45556 -0.43034 -0.42082 -0.40934 -0.40888 -0.40715 -0.39787 -0.39138 -0.37553 -0.37008 -0.35560 -0.34790 -0.33777 -0.33201 -0.33056 -0.31600 -0.30680 -0.30088 -0.29117 -0.26989 -0.25431 -0.22989 -0.22454 -0.18650 -0.16188 -0.06471 -0.04915 -0.03865 -0.01374 -0.00922 0.03324 0.05825 0.06339 0.08967 0.10832 0.10983 0.11088 0.12560 0.13414 0.13427 0.13569 0.13780 0.14124 0.14436 0.16519 0.16778 0.18199 0.20041 0.20893 0.21826 0.22021 0.22885 0.23375 0.24423 0.25249 0.25827 0.26215 0.27018 0.27235 0.28833 0.29614 0.30137 0.30430 0.30723 0.32637 0.32967 0.33555 0.34506 0.34772 0.35807 0.35943 0.36112 0.36367 0.36704 0.37261 0.37644 0.39205 0.39207 0.39487 0.39804 0.39941 0.40688 0.41092 0.41640 0.41727 0.42162 0.42380 0.42906 0.44781 0.45715 0.47680 0.47899 0.48420 0.48511 0.49607 0.53235 0.55921 0.56683 0.57207 0.58613 0.59443 0.60161 0.60813 0.61121 0.62081 0.63667 0.65100 0.66988 0.68771 0.69071 0.70526 0.72219 0.77271 0.82004 0.82756 0.84012 0.85940 0.87413 0.89374 0.91995 0.92247 0.94277 0.95622 0.96257 0.97523 0.98749 0.99171 1.00102 1.03022 1.04804 1.05422 1.07441 1.12891 1.13817 1.15550 1.16310 1.17515 1.19893 1.22524 1.26986 1.29124 1.29851 1.35809 1.42181 1.45841 1.49291 1.49577 1.79237 22.24749 22.30547 22.45868 22.52832 22.55853 22.56845 22.57662 22.59398 22.63863 22.65952 22.68143 22.70539 22.74831 22.76683 22.77087 22.79406 31.52039 41.55726 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 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 -0.280744 -0.495987 0.366580 0.173272 0.443937 0.420134 -0.654893 0.336995 -0.610959 0.212217 -0.433504 -0.423493 -0.409754 -0.365614 -0.244325 -0.248686 -0.221879 -0.239848 0.233588 0.305696 0.262566 0.237589 0.242356 0.227251 0.255803 0.225439 0.226628 0.227932 0.231703 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 O N C C C C C C C C C C C C C C C C -0.280744 -0.190291 0.366580 0.173272 0.443937 0.420134 -0.421305 0.336995 -0.348392 0.212217 -0.195915 -0.181137 -0.182504 -0.109811 -0.018886 -0.022058 0.006053 -0.008145 0.00000 -3.11599460e-01 8.85085196e-01 6.33621175e-04 3.91970775e+02 -3.76636294e-02 1.76561677e+02 1.02854592e-02 4.83105014e-03 6.84595955e+01 -0.0013 0.0003 0.0011 1.7762 7.1454 14.7233 39.7547 87.1552 125.7629 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.7373 87.1545 125.7611 161.7424 188.1985 267.9262 281.4069 302.2193 308.8720 322.2822 424.8208 444.8943 448.0294 476.1706 493.6858 501.6666 536.7479 544.3343 555.3027 568.3195 617.4450 621.6632 680.1470 706.9061 709.5314 747.0916 753.3282 754.2020 764.6807 770.8817 839.5955 841.4157 853.8558 861.2981 873.8711 899.0784 915.5554 917.9305 954.8077 960.5393 982.4043 1023.0147 1028.9233 1086.2379 1100.4339 1142.0152 1167.3992 1170.9898 1183.1318 1196.0963 1225.7031 1254.8114 1265.2864 1273.1919 1308.4849 1323.4680 1371.9998 1410.4094 1412.7832 1433.7226 1449.1650 1477.6936 1498.1840 1501.6240 1525.5461 1591.6298 1599.7959 1606.4668 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