Gaussian 09 GINC-KIMIK2072 CBGUSER 000264965 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 194.16719999999992 0 1 AuxInfo=1/0/N:15,12,13,8,9,3,2,6,7,10,11,16,5,4,14,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.1/rA:29N1CCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s14;s2;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5728.inp" -scrdir="/scratch/" chk=000264965.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264965 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 3 4 17 18 5 19 20 6 7 8 9 10 21 11 22 12 23 13 24 14 25 14 26 15 27 15 28 16 29 1.1565 1.5389 1.5028 1.1102 1.1102 1.5048 1.1096 1.1096 1.4047 1.4047 1.4033 1.4033 1.3945 1.0896 1.3945 1.0896 1.3974 1.0879 1.3974 1.0879 1.4055 1.0908 1.4055 1.0908 1.3985 1.0889 1.3985 1.0889 1.432 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 17 2 2 2 5 5 19 2 2 6 3 3 8 4 4 10 4 4 11 5 5 12 5 5 13 6 6 14 7 7 14 8 8 15 9 9 15 10 10 11 12 12 13 2 2 2 2 2 2 3 3 3 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 4 17 18 17 18 18 5 19 20 19 20 20 6 7 7 8 9 9 10 21 21 11 22 22 12 23 23 13 24 24 14 25 25 14 26 26 15 27 27 15 28 28 11 16 16 13 29 29 110.7528 109.712 109.7042 110.8216 110.8317 104.8588 110.6044 109.887 109.8789 110.6447 110.6541 105.0343 120.2134 120.2172 119.5681 120.2132 120.2168 119.569 120.4106 119.9134 119.6761 120.4103 119.9146 119.6751 120.0973 120.0715 119.8312 120.097 120.0727 119.8302 119.6886 120.288 120.0234 119.6888 120.2881 120.023 120.2313 119.837 119.9317 120.2316 119.8369 119.9315 120.2334 119.8835 119.8831 119.7736 120.1133 120.1131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 1 1 16 16 14 14 26 26 -1 -2 180.0003 estimate D2E/DX2|estimate D2E/DX2 179.988 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 4 4 4 17 17 17 18 18 18 3 3 17 17 18 18 2 2 19 19 20 20 2 2 7 7 2 2 6 6 3 3 9 9 3 3 8 8 4 4 21 21 4 4 22 22 5 5 23 23 5 5 24 24 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 19 20 5 19 20 5 19 20 6 7 6 7 6 7 8 9 8 9 8 9 10 21 10 21 11 22 11 22 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 15 27 15 27 15 28 15 28 11 16 11 16 10 16 10 16 13 29 13 29 12 29 12 29 -179.994 57.5568 -57.5384 57.3532 -65.0961 179.8088 -57.3337 -179.7829 65.122 -89.6318 89.9534 32.3736 -148.0412 148.3657 -32.0491 -89.6585 89.9755 32.347 -148.019 148.34 -32.0261 179.7575 -0.2252 0.1696 -179.8131 -179.758 0.2235 -0.1702 179.8114 179.7879 -0.2801 0.1516 -179.9164 -179.7884 0.2781 -0.1521 179.9145 -0.0661 179.9213 179.9167 -0.0959 0.0672 -179.9207 -179.9144 0.0977 -0.0685 179.8942 179.9993 -0.0379 0.0696 -179.8935 -179.9968 0.0401 -0.0381 179.9602 179.9744 -0.0273 0.0376 -179.9607 -179.9745 0.0272 -0.015 179.9387 -179.9777 -0.0239 0.0144 -179.9393 179.9775 0.0238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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= 7503 NPrTT= 38601 LenC2= 6563 LenP2D= 21943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.06D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00702 0.00727 0.01481 0.01500 0.01666 0.01967 0.02015 0.02044 0.02061 0.02068 0.02080 0.02085 0.02092 0.02093 0.02104 0.02108 0.02113 0.02113 0.02115 0.02116 0.02122 0.04145 0.04149 0.04798 0.05473 0.06039 0.08273 0.09202 0.12758 0.12776 0.15916 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16077 0.20378 0.21941 0.21991 0.22000 0.22000 0.22949 0.23315 0.23690 0.24983 0.24984 0.25000 0.25937 0.31981 0.32370 0.32580 0.32619 0.32645 0.33446 0.34667 0.34722 0.34767 0.34858 0.34938 0.34940 0.34996 0.35061 0.35076 0.40747 0.41222 0.41585 0.41625 0.41654 0.44356 0.44781 0.45269 0.45532 0.45538 0.45911 0.46241 0.50502 1.17196 RFO step: Lambda=-1.28928989D-06. 1 2 0.00057653 0.00000068 0.00000075 0.00000057 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 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 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 2.26185 2.95946 2.86896 2.09036 2.09033 2.87418 2.09118 2.09118 2.68355 2.68351 2.68128 2.68125 2.66038 2.07217 2.66041 2.07216 2.67036 2.07428 2.67039 2.07427 2.68836 2.06854 2.68833 2.06854 2.67246 2.07104 2.67244 2.07104 2.72012 2.07059 1.95624 1.89114 1.89113 1.92745 1.92742 1.86773 1.95353 1.89259 1.89257 1.92803 1.92800 1.86649 2.10967 2.10969 2.06328 2.10808 2.10814 2.06646 2.11673 2.08326 2.08318 2.11673 2.08323 2.08320 2.11054 2.08370 2.08891 2.11054 2.08371 2.08890 2.09302 2.10484 2.08531 2.09302 2.10483 2.08532 2.09632 2.09285 2.09401 2.09632 2.09284 2.09401 2.08358 2.09978 2.09981 2.08619 2.09849 2.09850 3.14173 3.14460 -3.14142 1.01051 -1.01024 1.01048 -1.12077 -3.14152 -1.01020 -3.14145 1.12099 -1.55103 1.55434 0.55941 -2.61841 2.62177 -0.55605 -1.55215 1.55466 0.55869 -2.61768 2.62025 -0.55613 3.10558 -0.04341 -0.00073 3.13347 -3.10558 0.04340 0.00073 -3.13348 3.10656 -0.04429 -0.00107 3.13127 -3.10652 0.04423 0.00111 -3.13134 -0.00053 3.13683 -3.13473 0.00263 0.00053 -3.13679 3.13474 -0.00258 -0.00059 3.13569 -3.13290 0.00339 0.00051 -3.13579 3.13293 -0.00338 0.00179 3.13878 -3.13561 0.00138 -0.00179 -3.13878 3.13557 -0.00142 0.00221 3.13850 -3.13406 0.00222 -0.00218 -3.13846 3.13412 -0.00216 -0.00090 0.00019 -0.00001 0.00003 0.00003 0.00002 0.00003 0.00003 0.00005 0.00005 0.00008 0.00008 0.00012 -0.00001 0.00012 -0.00001 0.00010 -0.00002 0.00010 -0.00002 0.00002 0.00002 0.00003 0.00002 0.00009 0.00002 0.00009 0.00002 0.00012 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00006 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00005 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00005 0.00002 0.00003 -0.00006 0.00002 0.00003 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00020 0.00000 -0.00002 0.00002 -0.00003 -0.00005 0.00000 0.00003 0.00000 0.00005 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00043 -0.00065 0.00041 0.00011 0.00011 0.00043 0.00010 0.00010 0.00001 0.00001 0.00005 0.00005 0.00028 -0.00007 0.00028 -0.00007 0.00020 -0.00008 0.00020 -0.00008 -0.00008 0.00000 -0.00008 0.00000 0.00006 0.00002 0.00005 0.00002 0.00027 0.00000 0.00048 0.00029 0.00029 -0.00004 -0.00004 -0.00105 0.00052 0.00028 0.00028 -0.00009 -0.00009 -0.00097 -0.00008 -0.00007 0.00016 -0.00005 -0.00005 0.00012 -0.00013 0.00000 0.00014 -0.00013 0.00000 0.00014 -0.00009 0.00005 0.00004 -0.00009 0.00005 0.00004 0.00001 -0.00009 0.00008 0.00001 -0.00009 0.00008 0.00003 0.00005 -0.00008 0.00003 0.00005 -0.00008 0.00008 -0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00003 -0.00312 0.00000 -0.00042 0.00043 -0.00046 -0.00089 -0.00004 0.00047 0.00005 0.00089 -0.00013 0.00028 0.00055 0.00096 -0.00080 -0.00039 -0.00013 0.00032 0.00053 0.00098 -0.00078 -0.00033 0.00054 0.00079 0.00015 0.00039 -0.00054 -0.00079 -0.00015 -0.00040 0.00056 0.00083 0.00012 0.00039 -0.00056 -0.00083 -0.00012 -0.00039 0.00007 -0.00003 -0.00018 -0.00027 -0.00007 0.00003 0.00018 0.00027 0.00004 0.00003 -0.00023 -0.00024 -0.00004 -0.00003 0.00023 0.00024 -0.00028 -0.00030 -0.00019 -0.00021 0.00028 0.00030 0.00019 0.00021 -0.00020 -0.00015 -0.00020 -0.00014 0.00020 0.00015 0.00020 0.00014 -0.00033 0.00109 -0.00043 0.00001 0.00002 -0.00037 0.00002 0.00002 0.00007 0.00008 0.00009 0.00009 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00008 0.00004 0.00008 0.00004 0.00011 0.00003 0.00011 0.00003 0.00003 -0.00002 -0.00026 -0.00003 -0.00002 0.00018 0.00018 -0.00006 -0.00025 0.00001 0.00001 0.00013 0.00015 -0.00005 -0.00008 -0.00010 0.00016 -0.00009 -0.00009 0.00017 -0.00012 0.00010 0.00002 -0.00012 0.00011 0.00002 -0.00011 0.00013 -0.00002 -0.00011 0.00013 -0.00002 0.00004 -0.00010 0.00005 0.00004 -0.00010 0.00005 0.00001 -0.00006 0.00006 0.00001 -0.00006 0.00005 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00041 -0.00016 -0.00005 -0.00006 -0.00001 -0.00009 -0.00010 -0.00005 0.00000 -0.00001 0.00004 -0.00003 -0.00053 -0.00011 -0.00061 0.00005 -0.00046 -0.00007 -0.00050 -0.00014 -0.00056 -0.00003 -0.00045 -0.00021 -0.00029 0.00029 0.00020 0.00021 0.00030 -0.00029 -0.00020 -0.00008 -0.00018 0.00034 0.00024 0.00007 0.00019 -0.00034 -0.00023 -0.00012 -0.00032 -0.00004 -0.00024 0.00012 0.00032 0.00003 0.00024 -0.00014 -0.00029 -0.00004 -0.00018 0.00015 0.00029 0.00004 0.00018 -0.00005 -0.00026 0.00015 -0.00005 0.00005 0.00026 -0.00015 0.00006 -0.00006 -0.00010 0.00009 0.00005 0.00005 0.00009 -0.00009 -0.00005 -0.00076 0.00043 -0.00002 0.00013 0.00013 0.00006 0.00012 0.00012 0.00008 0.00009 0.00013 0.00014 0.00025 -0.00006 0.00025 -0.00006 0.00020 -0.00007 0.00019 -0.00007 0.00000 0.00004 0.00001 0.00004 0.00016 0.00006 0.00017 0.00005 0.00029 -0.00002 0.00023 0.00027 0.00027 0.00014 0.00015 -0.00111 0.00027 0.00029 0.00029 0.00005 0.00006 -0.00102 -0.00016 -0.00017 0.00033 -0.00014 -0.00014 0.00029 -0.00025 0.00010 0.00015 -0.00025 0.00010 0.00015 -0.00020 0.00018 0.00002 -0.00020 0.00018 0.00002 0.00005 -0.00019 0.00014 0.00005 -0.00019 0.00014 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00008 -0.00004 -0.00004 0.00003 -0.00002 -0.00002 -0.00044 -0.00328 -0.00004 -0.00048 0.00041 -0.00055 -0.00099 -0.00010 0.00047 0.00004 0.00093 -0.00015 -0.00025 0.00044 0.00034 -0.00075 -0.00085 -0.00021 -0.00018 0.00038 0.00041 -0.00081 -0.00078 0.00033 0.00049 0.00044 0.00060 -0.00033 -0.00049 -0.00044 -0.00060 0.00048 0.00064 0.00046 0.00062 -0.00048 -0.00064 -0.00046 -0.00062 -0.00005 -0.00035 -0.00022 -0.00051 0.00005 0.00035 0.00021 0.00051 -0.00010 -0.00025 -0.00027 -0.00042 0.00011 0.00026 0.00027 0.00042 -0.00034 -0.00055 -0.00004 -0.00026 0.00034 0.00055 0.00004 0.00026 -0.00026 -0.00025 -0.00011 -0.00010 0.00026 0.00024 0.00011 0.00009 2.26109 2.95989 2.86894 2.09048 2.09046 2.87424 2.09130 2.09130 2.68363 2.68359 2.68141 2.68139 2.66063 2.07211 2.66066 2.07211 2.67056 2.07421 2.67058 2.07420 2.68836 2.06858 2.68833 2.06858 2.67263 2.07110 2.67261 2.07110 2.72042 2.07058 1.95647 1.89141 1.89139 1.92760 1.92756 1.86662 1.95380 1.89288 1.89286 1.92808 1.92806 1.86547 2.10950 2.10952 2.06361 2.10794 2.10799 2.06675 2.11647 2.08336 2.08333 2.11648 2.08333 2.08336 2.11034 2.08388 2.08893 2.11034 2.08389 2.08892 2.09308 2.10465 2.08545 2.09308 2.10464 2.08546 2.09636 2.09284 2.09398 2.09636 2.09283 2.09398 2.08366 2.09974 2.09977 2.08622 2.09847 2.09848 3.14129 3.14132 -3.14147 1.01003 -1.00982 1.00993 -1.12176 3.14157 -1.00973 -3.14142 1.12192 -1.55118 1.55409 0.55985 -2.61807 2.62102 -0.55689 -1.55235 1.55448 0.55908 -2.61727 2.61944 -0.55691 3.10591 -0.04291 -0.00030 3.13407 -3.10591 0.04291 0.00030 -3.13407 3.10704 -0.04365 -0.00061 3.13189 -3.10700 0.04359 0.00064 -3.13196 -0.00058 3.13648 -3.13495 0.00211 0.00058 -3.13644 3.13495 -0.00207 -0.00069 3.13544 -3.13316 0.00297 0.00062 -3.13553 3.13319 -0.00296 0.00146 3.13823 -3.13565 0.00112 -0.00146 -3.13823 3.13562 -0.00115 0.00195 3.13825 -3.13417 0.00213 -0.00192 -3.13822 3.13423 -0.00207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000900 0.000084 0.002529 0.000576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.156468e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 3 4 17 18 5 19 20 6 7 8 9 10 21 11 22 12 23 13 24 14 25 14 26 15 27 15 28 16 29 1.1969 1.5661 1.5182 1.1062 1.1062 1.5209 1.1066 1.1066 1.4201 1.4201 1.4189 1.4189 1.4078 1.0965 1.4078 1.0965 1.4131 1.0977 1.4131 1.0977 1.4226 1.0946 1.4226 1.0946 1.4142 1.0959 1.4142 1.0959 1.4394 1.0957 -DE/DX = -0.0009|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 3 3 4 4 17 2 2 2 5 5 19 2 2 6 3 3 8 4 4 10 4 4 11 5 5 12 5 5 13 6 6 14 7 7 14 8 8 15 9 9 15 10 10 11 12 12 13 2 2 2 2 2 2 3 3 3 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 4 17 18 17 18 18 5 19 20 19 20 20 6 7 7 8 9 9 10 21 21 11 22 22 12 23 23 13 24 24 14 25 25 14 26 26 15 27 27 15 28 28 11 16 16 13 29 29 112.0843 108.3545 108.3536 110.435 110.4328 107.0128 111.9291 108.4372 108.436 110.4682 110.466 106.9419 120.875 120.8763 118.2173 120.7843 120.7872 118.3994 121.2795 119.3619 119.3573 121.2797 119.3601 119.3588 120.9251 119.3872 119.6856 120.925 119.3877 119.6853 119.9215 120.5985 119.4796 119.9214 120.5979 119.4802 120.1103 119.9113 119.9777 120.1103 119.9109 119.9782 119.3806 120.3087 120.3102 119.5297 120.2346 120.2349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 A49 1 16 14 26 -1 180.0081 -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 4 4 4 17 17 17 18 18 18 3 3 17 17 18 18 2 2 19 19 20 20 2 2 7 7 2 2 6 6 3 3 9 9 3 3 8 8 4 4 21 21 4 4 22 22 5 5 23 23 5 5 24 24 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 5 19 20 5 19 20 5 19 20 6 7 6 7 6 7 8 9 8 9 8 9 10 21 10 21 11 22 11 22 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 15 27 15 27 15 28 15 28 11 16 11 16 10 16 10 16 13 29 13 29 12 29 12 -179.9904 57.8979 -57.8822 57.8961 -64.2156 180.0043 -57.8802 -179.9919 64.228 -88.8673 89.0572 32.0516 -150.0239 150.2163 -31.8591 -88.9315 89.0756 32.0108 -149.9821 150.1292 -31.8637 177.9364 -2.4871 -0.042 179.5345 -177.9364 2.4866 0.042 -179.535 177.9925 -2.5378 -0.0612 179.4085 -177.9903 2.5339 0.0634 -179.4124 -0.0303 179.7269 -179.6068 0.1504 0.0303 -179.7247 179.6073 -0.1477 -0.0336 179.6621 -179.5018 0.1939 0.0293 -179.6677 179.5035 -0.1934 0.1028 179.8389 -179.6572 0.0789 -0.1028 -179.8389 179.6549 -0.0811 0.1269 179.8229 -179.5686 0.1274 -0.1248 -179.8208 179.572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.16719999999992 AuxInfo=1/0/N:15,12,13,8,9,3,2,6,7,10,11,16,5,4,14,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.1/rA:29N1CCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s14;s2;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.893049 0.000000 7.572517 1.538926 0.000000 5.390210 1.502847 2.503165 0.000000 9.054404 2.502503 1.504775 3.831833 0.000000 4.838022 2.521221 3.333516 1.404740 4.653740 0.000000 4.838025 2.521264 3.336501 1.404734 4.655820 2.427764 0.000000 9.826357 3.331818 2.521665 4.652336 1.403288 5.164626 5.707922 0.000000 9.827267 3.334758 2.521703 4.654394 1.403280 5.707906 5.168312 2.425264 0.000000 3.507267 3.804720 4.553873 2.429235 5.956473 1.394520 2.803880 6.515668 6.955819 0.000000 3.507264 3.804748 4.556071 2.429229 5.958109 2.803873 1.394523 6.955864 6.518576 2.437236 0.000000 11.200327 4.552649 3.805744 5.955659 2.426648 6.517820 6.955184 1.397390 2.796541 7.884155 8.250792 0.000000 11.201128 4.554801 3.805770 5.957268 2.426642 6.955201 6.520712 2.796533 1.397395 8.250779 7.886536 2.419496 0.000000 2.588487 4.304562 5.055543 2.801724 6.512107 2.421071 2.421078 7.302488 7.303754 1.405488 1.405489 8.659224 8.660293 0.000000 11.831121 5.057936 4.310003 6.514188 2.805234 7.305869 7.307137 2.424124 2.424131 8.661515 8.662593 1.398496 1.398493 9.267049 0.000000 1.156534 5.736516 6.440958 4.233677 7.914828 3.729789 3.729792 8.694018 8.695061 2.455889 2.455884 10.061995 10.062899 1.431953 10.684055 0.000000 7.362647 1.110195 2.180220 2.162687 2.730550 2.684285 3.386859 3.097246 3.726712 4.052478 4.550235 4.255822 4.732579 4.813720 4.954090 6.219742 0.000000 7.362845 1.110190 2.180116 2.162811 2.730272 3.388035 2.683111 3.722785 3.101331 4.551183 4.051773 4.729398 4.258693 4.813904 4.953760 6.219935 1.759882 0.000000 7.371672 2.182009 1.109578 2.736313 2.161681 3.104281 3.733560 2.681849 3.384678 4.261583 4.741396 4.052216 4.546871 4.958177 4.815685 6.276147 2.551564 3.099908 0.000000 7.371350 2.181902 1.109574 2.736040 2.161797 3.729590 3.108427 3.385842 2.680676 4.738166 4.264525 4.547802 4.051514 4.957856 4.815859 6.275824 3.099907 2.551500 1.760976 0.000000 5.654255 2.727490 3.405335 2.164984 4.528605 1.089612 3.416001 4.739876 5.740759 2.153258 3.893483 6.063331 6.872335 3.408268 7.013015 4.606541 2.489870 3.714599 2.979421 4.059344 0.000000 5.654244 2.727585 3.410541 2.164993 4.532422 3.416011 1.089612 5.742083 4.745486 3.893491 2.153251 6.873393 6.067666 3.408268 7.015384 4.606531 3.712841 2.487470 4.065612 2.987405 4.317488 0.000000 9.467200 3.406530 2.729334 4.530693 2.163916 4.743434 5.744117 1.087859 3.412952 6.063666 6.877772 2.156045 3.884383 7.013426 3.408060 8.360841 2.976471 4.056041 2.489621 3.714460 4.134360 5.979690 0.000000 9.468901 3.411657 2.729423 4.534468 2.163923 5.745391 4.749032 3.412963 1.087861 6.878791 6.068015 3.884394 2.156042 7.015789 3.408060 8.362790 4.062226 2.984341 3.712715 2.487235 5.979653 4.142618 4.314928 0.000000 3.491915 4.680640 5.362183 3.419047 6.718708 2.160753 3.894659 7.113312 7.817047 1.090787 3.424948 8.475808 9.073116 2.167807 9.367612 2.681237 4.757206 5.499431 4.907418 5.629869 2.484122 4.984270 6.522281 7.825219 0.000000 3.491903 4.680685 5.365499 3.419042 6.721286 3.894651 2.160757 7.818053 7.117019 3.424944 1.090787 9.073943 8.478882 2.167804 9.369386 2.681222 5.498122 4.756052 5.634533 4.912140 4.984261 2.484112 7.825299 6.527464 4.324752 0.000000 11.870709 5.356922 4.677170 6.713738 3.412418 7.110896 7.812696 2.156984 3.885459 8.470561 9.069989 1.088917 3.406622 9.361278 2.158988 10.744878 4.897620 5.618030 4.751935 5.492355 6.517202 7.816638 2.480315 4.973311 8.957897 9.944903 0.000000 11.872057 5.360179 4.677209 6.716281 3.412411 7.813668 7.114579 3.885451 2.156987 9.070790 8.473630 3.406622 1.088918 9.363041 2.158984 10.746387 5.622632 4.902253 5.491062 4.750782 7.816673 6.522357 4.973301 2.480304 9.944889 8.961602 4.306406 0.000000 12.911351 6.108510 5.397795 7.578611 3.893026 8.361496 8.362585 3.409734 3.409738 9.725976 9.726920 2.159991 2.159987 10.342837 1.087792 11.762672 5.950628 5.950295 5.882573 5.882754 8.033725 8.035763 4.305562 4.305556 10.417050 10.418620 2.487589 2.487580 0.000000 2.3795908 0.1772426 0.1682838 -9.93028 -9.92257 -9.92255 -9.91598 -9.91324 -9.91013 -9.90736 -9.90733 -9.90570 -9.90569 -9.90564 -0.85344 -0.81286 -0.79136 -0.74890 -0.71190 -0.70424 -0.68344 -0.66421 -0.60581 -0.57670 -0.55686 -0.55384 -0.52839 -0.51483 -0.46982 -0.44999 -0.44028 -0.42140 -0.41469 -0.40533 -0.40039 -0.38379 -0.38275 -0.37356 -0.36977 -0.36137 -0.33442 -0.33392 -0.32424 -0.31288 -0.31218 -0.30238 -0.29915 -0.29771 -0.29548 -0.25219 -0.23865 -0.23302 -0.22272 -0.07795 -0.05795 -0.04031 -0.03765 -0.00016 0.03266 0.06951 0.07743 0.08757 0.09004 0.10466 0.10624 0.10803 0.11625 0.12832 0.13460 0.13814 0.14399 0.14726 0.15701 0.15751 0.16834 0.17604 0.18217 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0.75439 0.55802 0.93017 0.93496 0.75471 0.10608 0.12943 0.22489 1.17438 0.81398 0.75440 0.55792 0.93036 0.93488 0.75459 0.10685 0.12906 0.22446 1.17439 0.81412 0.75635 0.50829 0.92272 0.93898 0.75871 0.02575 0.09477 0.23579 1.17439 0.81412 0.75635 0.50823 0.92266 0.93902 0.75871 0.02531 0.09504 0.23588 1.17427 0.81406 0.75539 0.37879 0.87069 0.94446 0.83308 -0.07949 -0.29063 0.20434 1.17438 0.81415 0.75508 0.52081 0.93871 0.91648 0.76737 0.14910 -0.03014 0.24026 1.17454 0.81357 0.78464 0.30274 0.96361 0.79872 0.80727 0.15763 0.26461 0.20384 0.51149 0.25523 0.51150 0.25525 0.51238 0.25815 0.51239 0.25817 0.51789 0.23447 0.51789 0.23443 0.52041 0.24135 0.52041 0.24129 0.51553 0.22639 0.51553 0.22638 0.51957 0.25154 0.51957 0.25153 0.51944 0.24708 5.0792 -0.0050 0.7933 5.1408 -129.4366 -80.7484 -98.9412 0.0981 -1.9023 -0.0794 -26.3946 22.2937 4.1009 0.0981 -1.9023 -0.0794 342.8512 -1.0824 -1.0238 -6.5557 -1.0870 39.0718 -14.0938 -0.4578 0.6124 0.0608 -9449.2997 -547.2349 -201.3762 10.7538 -131.5339 5.1980 0.5030 -7.2358 1.0808 -1217.3445 -1409.5487 -145.6939 -0.2458 -1.8946 2.0911 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 0 194.16719999999992 AuxInfo=1/0/N:15,12,13,8,9,3,2,6,7,10,11,16,5,4,14,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.1/rA:29N1CCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s14;s2;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.008827 0.000000 7.704554 1.566077 0.000000 5.491152 1.518187 2.558379 0.000000 9.206970 2.558316 1.520949 3.905873 0.000000 4.915471 2.556208 3.400418 1.420072 4.742455 0.000000 4.915580 2.556207 3.402143 1.420050 4.743573 2.437229 0.000000 9.998018 3.398612 2.556456 4.739913 1.418870 5.271770 5.808797 0.000000 9.998204 3.399953 2.556484 4.740775 1.418858 5.808591 5.273415 2.437488 0.000000 3.571996 3.855471 4.628606 2.464661 6.052492 1.407813 2.822860 6.629962 7.067505 0.000000 3.572129 3.855483 4.629896 2.464659 6.053388 2.822862 1.407828 7.067795 6.631181 2.456308 0.000000 11.386413 4.629616 3.858709 6.052927 2.463905 6.634489 7.069690 1.413093 2.820143 8.009985 8.376804 0.000000 11.386583 4.630598 3.858737 6.053603 2.463906 7.069628 6.635687 2.820142 1.413107 8.376650 8.010908 2.443644 0.000000 2.636343 4.372524 5.144086 2.854818 6.622138 2.450267 2.450265 7.430566 7.430919 1.422619 1.422603 8.800720 8.801023 0.000000 12.026094 5.141101 4.372234 6.617854 2.851742 7.429050 7.429562 2.449872 2.449876 8.795557 8.796006 1.414206 1.414196 9.416753 0.000000 1.196919 5.811915 6.534248 4.294241 8.028987 3.767675 3.767688 8.827085 8.827306 2.482465 2.482468 10.209057 10.209254 1.439427 10.839595 0.000000 7.478717 1.106170 2.183397 2.168223 2.771430 2.711414 3.417911 3.151451 3.778828 4.098611 4.600323 4.320772 4.798734 4.879982 5.026494 6.295136 0.000000 7.478674 1.106156 2.183376 2.168185 2.771285 3.418505 2.710556 3.776991 3.153287 4.600719 4.098011 4.797220 4.322021 4.879896 5.026270 6.295050 1.778541 0.000000 7.490537 2.184805 1.106607 2.774151 2.171400 3.155734 3.782792 2.712196 3.418735 4.321101 4.801764 4.104048 4.602828 5.031717 4.880213 6.356116 2.524469 3.088051 0.000000 7.490310 2.184786 1.106602 2.774007 2.171369 3.780462 3.158140 3.419169 2.711574 4.799813 4.322784 4.603118 4.103631 5.031461 4.880164 6.355850 3.088057 2.524514 1.778436 0.000000 5.732859 2.759198 3.473825 2.178545 4.619771 1.096546 3.432658 4.850961 5.841384 2.167485 3.919387 6.181730 6.987882 3.440870 7.137247 4.647290 2.508680 3.743596 3.035310 4.114971 0.000000 5.733037 2.759171 3.476806 2.178502 4.621789 3.432645 1.096541 5.842165 4.853588 3.919380 2.167512 6.988340 6.183576 3.440873 7.138171 4.647318 3.742553 2.507086 4.118595 3.039960 4.341278 0.000000 9.634502 3.472649 2.758705 4.617445 2.178659 4.850640 5.841425 1.097663 3.433508 6.175725 6.986859 2.176701 3.917768 7.138130 3.442026 8.490390 3.032331 4.113031 2.507811 3.743178 4.248407 6.076041 0.000000 9.634849 3.474970 2.758761 4.619011 2.178651 5.841654 4.853097 3.433509 1.097659 6.986852 6.177470 3.917765 2.176708 7.138784 3.442021 8.490802 4.115863 3.035898 3.742456 2.506694 6.075706 4.252301 4.342226 0.000000 3.547593 4.734168 5.438773 3.456910 6.816491 2.179211 3.917466 7.230726 7.930168 1.094624 3.446550 8.604545 9.201588 2.180532 9.504535 2.703295 4.806656 5.553075 4.970578 5.695369 2.502621 5.013972 6.638053 7.934379 0.000000 3.547851 4.734173 5.440714 3.456898 6.817893 3.917466 2.179217 7.930944 7.232341 3.446555 1.094622 9.202110 8.605756 2.180522 9.505263 2.703317 5.552445 4.805773 5.698167 4.973300 5.013976 2.502650 7.934962 6.640231 4.348202 0.000000 12.058151 5.435783 4.732926 6.812158 3.453396 7.229128 7.928438 2.177718 3.916070 8.597617 9.197940 1.095949 3.438163 9.504207 2.179435 10.893577 4.965643 5.690771 4.805848 5.551998 6.637335 7.933139 2.503208 5.013681 9.088350 10.075182 0.000000 12.058421 5.437250 4.732961 6.813207 3.453394 7.928765 7.230578 3.916069 2.177728 9.198067 8.598707 3.438168 1.095950 9.504688 2.179431 10.893890 5.692910 4.967666 5.551548 4.805239 7.933177 6.639447 5.013685 2.503209 10.074950 9.089670 4.345919 0.000000 13.113407 6.197299 5.467920 7.687462 3.947449 8.490591 8.490974 3.443786 3.443793 9.866418 9.866765 2.181995 2.181989 10.499163 1.095711 11.925116 6.029960 6.029729 5.956336 5.956286 8.163812 8.164498 4.347538 4.347537 10.560682 10.561245 2.513551 2.513553 0.000000 2.3284949 0.1715361 0.1631175 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= 180 180 180 180 180 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 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= 7503 NPrTT= 38601 LenC2= 6531 LenP2D= 21770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.70D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -633.026505504413 -633.090563704298 -0.064058199885 -633.175804125251 -0.085240420953 -632.815575840049 0.360228285202 -633.224668713800 -0.409092873751 -633.258070789665 -0.033402075865 -633.258481367553 -0.000410577888 -633.258535461429 -0.000054093876 -633.258546130916 -0.000010669487 -633.258431527341 0.000114603576 -633.258431880489 -0.000000353149 -633.258431867600 0.000000012889 -633.258432063683 -0.000000196084 -633.258432073867 -0.000000010184 -633.258432076308 -0.000000002441 -633.258432076396 -0.000000000088 -633.258432076391 0.000000000005 -633.258432076 17 6.305616217106e+02 -3.272145223478e+03 1.107044650190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99832883e+00 -1.98593670e-03 3.12091104e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.087361405 0.000077560 -0.015417477 0.000414805 0.000046527 0.010703300 0.000162531 -0.000037490 -0.010147213 0.008852858 0.000004490 0.007886730 -0.008450371 -0.000032132 -0.007524856 0.000934691 0.004408104 -0.000674227 0.000924352 -0.004420003 -0.000613059 -0.001053374 0.003202668 0.000558001 -0.001068853 -0.003199028 0.000564502 -0.002469130 0.010506888 -0.001255219 -0.002534190 -0.010502461 -0.001109783 0.005327537 0.009855241 0.001691844 0.005319021 -0.009855691 0.001731361 -0.011379180 -0.000000446 -0.002027881 0.009953454 -0.000016358 0.001759312 0.079394856 -0.000068674 0.014187378 -0.000492611 0.000004344 -0.003424202 -0.000510644 -0.000027590 -0.003426214 -0.000106602 0.000308156 0.003002748 -0.000083169 -0.000273294 0.002997078 0.002498553 0.003405676 0.001057424 0.002488358 -0.003394246 0.001102377 -0.003571907 0.004982746 -0.001306232 -0.003583551 -0.004969950 -0.001288321 -0.002180225 0.001713766 -0.000253506 -0.002187543 -0.001708236 -0.000229592 0.002703795 0.004145176 0.000324767 0.002693555 -0.004150731 0.000340274 0.005364389 -0.000005011 0.000790686 0.087361405 0.013521806 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -633.266130521822 -633.266220342903 -0.000089821081 -633.266221538862 -0.000001195959 -633.266221285013 0.000000253850 -633.266222247748 -0.000000962735 -633.266222343619 -0.000000095871 -633.266222344446 -0.000000000827 -633.266222344472 -0.000000000026 -633.266222344497 -0.000000000026 -633.266222344 9 6.298080694376e+02 -3.248032618673e+03 1.095430650873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 H 1S 2S 18 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|18 H 1S|2S|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 1.16045 0.82963 0.95302 0.76550 1.05615 0.80895 0.83665 0.16196 0.22030 0.23102 1.17428 0.81411 0.72238 0.70733 0.85529 0.94070 0.87444 0.07638 0.28958 0.13239 1.17428 0.81412 0.72258 0.70705 0.86209 0.93789 0.86665 0.08482 0.28311 0.12993 1.17445 0.81394 0.76076 0.39937 0.90813 0.91535 0.74021 -0.15596 -0.26778 0.18493 1.17442 0.81398 0.75737 0.39232 0.89629 0.91621 0.76087 -0.15692 -0.25890 0.18987 1.17438 0.81403 0.75192 0.55437 0.91581 0.93201 0.76714 0.08443 0.15257 0.24291 1.17438 0.81403 0.75192 0.55440 0.91572 0.93198 0.76724 0.08388 0.15302 0.24326 1.17440 0.81405 0.75179 0.55148 0.91581 0.92539 0.76946 0.08747 0.16378 0.25146 1.17440 0.81405 0.75179 0.55150 0.91586 0.92539 0.76939 0.08814 0.16346 0.25134 1.17441 0.81401 0.75464 0.56775 0.92146 0.92889 0.75180 0.10394 0.12659 0.22694 1.17441 0.81401 0.75464 0.56771 0.92164 0.92881 0.75169 0.10456 0.12631 0.22658 1.17442 0.81415 0.75603 0.52064 0.91341 0.93236 0.75638 0.02836 0.09246 0.23851 1.17442 0.81415 0.75604 0.52062 0.91333 0.93241 0.75640 0.02783 0.09277 0.23870 1.17431 0.81410 0.75456 0.39769 0.86374 0.93648 0.82759 -0.08798 -0.27721 0.20788 1.17442 0.81418 0.75506 0.53404 0.93183 0.90846 0.76227 0.14586 -0.02822 0.24325 1.17460 0.81365 0.78768 0.33271 0.94982 0.78394 0.79384 0.13963 0.26952 0.21058 0.51254 0.25776 0.51255 0.25777 0.51307 0.26154 0.51308 0.26155 0.51485 0.24388 0.51485 0.24386 0.51623 0.25345 0.51623 0.25341 0.51344 0.23130 0.51344 0.23129 0.51608 0.25850 0.51608 0.25850 0.51576 0.25474 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.023631 -0.586876 -0.582528 0.526608 0.514490 -0.389570 -0.389843 -0.405093 -0.405314 -0.370423 -0.370359 -0.226731 -0.226670 0.388849 -0.241165 -0.255978 0.229705 0.229682 0.225383 0.225374 0.241268 0.241287 0.230316 0.230351 0.255261 0.255264 0.225419 0.225421 0.229501 0.00000 2.04349404e+00 -1.93436707e-03 3.33381502e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1940 -0.0049 0.8474 5.2627 -130.1355 -80.7824 -99.7315 0.0986 -2.0647 -0.0817 -26.5857 22.7674 3.8183 0.0986 -2.0647 -0.0817 361.6198 -1.0812 -0.3441 -5.0837 -1.0716 42.5538 -12.8817 -0.4571 0.8999 -0.0228 -9791.0211 -554.1825 -209.9098 11.1686 -142.3821 5.3566 0.5210 -8.3738 1.0987 -1257.2041 -1468.1991 -148.4134 -0.4192 -3.1200 2.1798 0 -633.2662223 6.362E-9 1.614E-4 -19.765816,16.9269955,2.8388205,0.073272,-1.5350266,-0.0607627 C01 [X(C15H13N1)] 2.043494 -0.0019344 0.3333815 @ 0.000905779 -0.000006591 0.000045609 -0.000211978 -0.000001789 -0.000010615 0.000161232 -0.000002865 0.000002138 -0.000050200 0.000003576 0.000008290 0.000046576 0.000003879 -0.000010549 0.000150409 0.000139818 0.000048692 0.000148463 -0.000142792 0.000043616 -0.000130584 0.000131639 -0.000033650 -0.000128407 -0.000132543 -0.000028385 -0.000123748 -0.000050496 -0.000051377 -0.000118938 0.000049691 -0.000052166 0.000040920 0.000035051 0.000019826 0.000037073 -0.000037018 0.000018019 0.000122691 -0.000004545 -0.000088656 0.000095520 0.000002111 0.000027841 -0.001041031 0.000012080 0.000033692 0.000042861 -0.000030501 0.000085301 0.000042903 0.000030762 0.000087737 -0.000031952 -0.000025029 -0.000080684 -0.000032409 0.000027351 -0.000085186 -0.000000726 -0.000015230 -0.000019208 -0.000000667 0.000013693 -0.000021514 0.000015421 -0.000010916 0.000028301 0.000015657 0.000011044 0.000025780 0.000010031 0.000025065 0.000003841 0.000009433 -0.000025916 0.000001585 0.000013218 0.000019947 0.000002432 0.000013539 -0.000019549 0.000000102 -0.000001085 0.000000073 -0.000000814 194.16719999999992 AuxInfo=1/0/N:15,12,13,8,9,3,2,6,7,10,11,16,5,4,14,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.1/rA:29N1CCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s14;s2;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000264965 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:15,12,13,8,9,3,2,6,7,10,11,16,5,4,14,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.1/rA:29N1CCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s14;s2;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10171.inp" -scrdir="/scratch/" chk=000264965-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264965 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001041 0.000162 0.009761 0.002590 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.322016e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 889.5276877497 186 436 186 55 55 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 0 194.16719999999992 AuxInfo=1/0/N:15,12,13,8,9,3,2,6,7,10,11,16,5,4,14,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.1/rA:29N1CCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s14;s2;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.008827 0.000000 7.704554 1.566076 0.000000 5.491152 1.518187 2.558378 0.000000 9.206971 2.558317 1.520950 3.905873 0.000000 4.915472 2.556208 3.400417 1.420072 4.742455 0.000000 4.915580 2.556207 3.402142 1.420050 4.743573 2.437229 0.000000 9.998018 3.398612 2.556457 4.739913 1.418870 5.271771 5.808797 0.000000 9.998203 3.399952 2.556484 4.740774 1.418858 5.808591 5.273415 2.437488 0.000000 3.571995 3.855472 4.628606 2.464662 6.052493 1.407813 2.822860 6.629963 7.067505 0.000000 3.572130 3.855483 4.629896 2.464659 6.053388 2.822862 1.407828 7.067795 6.631180 2.456308 0.000000 11.386412 4.629615 3.858708 6.052926 2.463904 6.634488 7.069690 1.413092 2.820143 8.009984 8.376804 0.000000 11.386583 4.630598 3.858737 6.053602 2.463906 7.069628 6.635687 2.820141 1.413108 8.376650 8.010907 2.443643 0.000000 2.636344 4.372524 5.144085 2.854818 6.622138 2.450267 2.450265 7.430566 7.430918 1.422619 1.422603 8.800719 8.801023 0.000000 12.026094 5.141101 4.372235 6.617854 2.851742 7.429050 7.429562 2.449872 2.449877 8.795557 8.796006 1.414206 1.414196 9.416754 0.000000 1.196919 5.811915 6.534247 4.294242 8.028987 3.767676 3.767688 8.827086 8.827306 2.482465 2.482469 10.209056 10.209254 1.439427 10.839595 0.000000 7.478717 1.106170 2.183397 2.168223 2.771430 2.711414 3.417911 3.151451 3.778828 4.098611 4.600322 4.320772 4.798734 4.879981 5.026494 6.295136 0.000000 7.478674 1.106156 2.183375 2.168184 2.771286 3.418504 2.710555 3.776991 3.153287 4.600719 4.098010 4.797220 4.322021 4.879895 5.026271 6.295049 1.778541 0.000000 7.490538 2.184805 1.106607 2.774151 2.171400 3.155735 3.782792 2.712196 3.418735 4.321102 4.801764 4.104047 4.602828 5.031717 4.880214 6.356117 2.524469 3.088052 0.000000 7.490311 2.184785 1.106602 2.774006 2.171369 3.780462 3.158141 3.419169 2.711573 4.799814 4.322784 4.603116 4.103631 5.031461 4.880164 6.355851 3.088057 2.524514 1.778436 0.000000 5.732860 2.759199 3.473825 2.178545 4.619772 1.096546 3.432658 4.850961 5.841385 2.167486 3.919387 6.181730 6.987881 3.440870 7.137247 4.647290 2.508680 3.743596 3.035311 4.114971 0.000000 5.733037 2.759171 3.476806 2.178502 4.621789 3.432645 1.096541 5.842166 4.853588 3.919380 2.167512 6.988340 6.183577 3.440872 7.138171 4.647318 3.742553 2.507086 4.118596 3.039961 4.341278 0.000000 9.634502 3.472649 2.758705 4.617445 2.178659 4.850640 5.841425 1.097663 3.433508 6.175726 6.986859 2.176701 3.917767 7.138130 3.442026 8.490391 3.032332 4.113031 2.507811 3.743178 4.248407 6.076042 0.000000 9.634849 3.474969 2.758761 4.619010 2.178650 5.841654 4.853096 3.433509 1.097658 6.986852 6.177469 3.917765 2.176708 7.138784 3.442022 8.490802 4.115863 3.035898 3.742455 2.506693 6.075705 4.252301 4.342226 0.000000 3.547594 4.734169 5.438773 3.456910 6.816491 2.179211 3.917466 7.230726 7.930168 1.094624 3.446550 8.604545 9.201588 2.180531 9.504535 2.703295 4.806656 5.553075 4.970578 5.695369 2.502621 5.013972 6.638053 7.934379 0.000000 3.547851 4.734174 5.440714 3.456898 6.817894 3.917466 2.179217 7.930945 7.232341 3.446555 1.094622 9.202109 8.605756 2.180522 9.505263 2.703318 5.552445 4.805773 5.698168 4.973300 5.013976 2.502650 7.934962 6.640231 4.348202 0.000000 12.058151 5.435783 4.732926 6.812158 3.453395 7.229127 7.928438 2.177717 3.916070 8.597618 9.197939 1.095949 3.438162 9.504206 2.179435 10.893577 4.965643 5.690771 4.805847 5.551997 6.637335 7.933138 2.503207 5.013681 9.088350 10.075182 0.000000 12.058421 5.437250 4.732962 6.813206 3.453394 7.928765 7.230578 3.916069 2.177728 9.198067 8.598707 3.438168 1.095950 9.504688 2.179431 10.893891 5.692910 4.967667 5.551548 4.805239 7.933178 6.639447 5.013685 2.503210 10.074950 9.089671 4.345919 0.000000 13.113406 6.197298 5.467920 7.687461 3.947449 8.490590 8.490973 3.443785 3.443793 9.866418 9.866764 2.181995 2.181988 10.499163 1.095710 11.925116 6.029959 6.029729 5.956335 5.956285 8.163812 8.164498 4.347537 4.347537 10.560682 10.561245 2.513551 2.513552 0.000000 C15H13N 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 0 194.16719999999992 AuxInfo=1/0/N:15,12,13,8,9,3,2,6,7,10,11,16,5,4,14,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.1/rA:29N1CCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s14;s2;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3284952 0.1715361 0.1631175 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= 7503 NPrTT= 38601 LenC2= 6531 LenP2D= 21770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.70D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -633.052585471507 -633.104123194501 -0.051537722993 -633.163175559519 -0.059052365018 -632.922732129012 0.240443430507 -633.250688587301 -0.327956458289 -633.265076428174 -0.014387840873 -633.266220172253 -0.001143744080 -633.266280278467 -0.000060106213 -633.266291472687 -0.000011194221 -633.266218515118 0.000072957569 -633.266217779484 0.000000735634 -633.266218977120 -0.000001197636 -633.266219011185 -0.000000034064 -633.266219129216 -0.000000118031 -633.266219133364 -0.000000004149 -633.266219133436 -0.000000000071 -633.266219133477 -0.000000000041 -633.266219133478 -0.000000000001 -633.266219133 18 6.298080823625e+02 -3.248032642498e+03 1.095430653253e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510324. 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= 17391 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= 8.01D-15 1.11D-09 XBig12= 5.44D+02 1.25D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.01D-15 1.11D-09 XBig12= 2.68D+02 5.95D+00. 87 vectors produced by pass 2 Test12= 8.01D-15 1.11D-09 XBig12= 1.49D+00 1.48D-01. 87 vectors produced by pass 3 Test12= 8.01D-15 1.11D-09 XBig12= 8.65D-04 4.07D-03. 64 vectors produced by pass 4 Test12= 8.01D-15 1.11D-09 XBig12= 2.56D-07 1.03D-04. 10 vectors produced by pass 5 Test12= 8.01D-15 1.11D-09 XBig12= 3.47D-11 6.18D-07. 1 vectors produced by pass 6 Test12= 8.01D-15 1.11D-09 XBig12= 4.79D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 423 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.892 -0.002 152.860 -20.955 -0.003 78.037 469.052 -0.006 328.842 -56.586 -0.004 123.122 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1397.400S Mon Mar 5 18:58:57 2018 -14.01714 -9.95742 -9.95013 -9.93904 -9.93486 -9.93484 -9.92720 -9.92718 -9.92163 -9.91689 -9.91400 -9.91224 -9.91221 -9.91092 -9.91065 -9.91063 -0.83907 -0.80551 -0.78428 -0.74366 -0.70830 -0.70051 -0.67934 -0.66233 -0.60525 -0.57416 -0.55771 -0.55155 -0.52702 -0.51246 -0.46574 -0.44752 -0.44060 -0.41925 -0.41506 -0.40576 -0.39771 -0.38070 -0.38052 -0.37504 -0.36745 -0.35612 -0.33484 -0.33386 -0.32126 -0.31462 -0.30670 -0.30268 -0.29959 -0.29862 -0.29543 -0.25099 -0.23773 -0.23157 -0.22260 -0.08472 -0.06098 -0.04387 -0.04224 -0.01544 0.02214 0.06808 0.07572 0.08272 0.08776 0.09782 0.10229 0.10330 0.11959 0.12480 0.13010 0.13767 0.13982 0.14396 0.15322 0.15675 0.16437 0.17080 0.17848 0.18741 0.19203 0.21294 0.21516 0.23229 0.24410 0.25496 0.25701 0.25899 0.26390 0.27974 0.28404 0.29763 0.30026 0.30885 0.31212 0.31982 0.32039 0.33042 0.33407 0.33995 0.34882 0.35486 0.36476 0.36536 0.37240 0.37820 0.38514 0.39345 0.39743 0.40104 0.40752 0.41243 0.41793 0.42016 0.42393 0.43450 0.43953 0.44373 0.45751 0.46852 0.47521 0.49358 0.50752 0.53023 0.53864 0.55218 0.58304 0.59632 0.60624 0.61800 0.62095 0.62705 0.64167 0.66134 0.66258 0.69284 0.69781 0.72882 0.74295 0.75907 0.77365 0.78634 0.85139 0.90117 0.90727 0.91327 0.91368 0.92455 0.96394 0.97146 0.99216 1.01710 1.02565 1.03431 1.06269 1.07576 1.08761 1.12164 1.14435 1.15987 1.16994 1.21968 1.25600 1.28453 1.31272 1.34689 1.36614 1.39389 1.44681 1.50017 22.26125 22.34029 22.49425 22.52795 22.54762 22.54978 22.57693 22.62545 22.65016 22.66591 22.66929 22.67834 22.70053 22.75924 22.77179 31.48164 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.023632 -0.586880 -0.582531 0.526617 0.514498 -0.389566 -0.389847 -0.405098 -0.405311 -0.370427 -0.370353 -0.226728 -0.226672 0.388846 -0.241164 -0.255976 0.229704 0.229682 0.225382 0.225373 0.241265 0.241288 0.230317 0.230348 0.255262 0.255263 0.225418 0.225421 0.229501 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 N C C C C C C C C C C C C C C C -0.023632 -0.127494 -0.131775 0.526617 0.514498 -0.148301 -0.148559 -0.174781 -0.174963 -0.115165 -0.115090 -0.001310 -0.001251 0.388846 -0.011663 -0.255976 0.00000 -2.04493241e+00 2.32151166e-06 3.24486737e-01 2.70891678e+02 -2.12055533e-03 1.52860191e+02 -2.09547209e+01 -2.50292129e-03 7.80371787e+01 -9.2800 -0.0003 0.0007 0.0009 4.8360 15.4380 20.8086 27.7112 40.1417 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 20.6901 27.6931 40.1413 44.0516 92.5018 140.7747 149.8629 236.9866 295.9930 310.7695 363.4870 401.5029 403.7228 418.8175 463.9800 508.4532 545.7625 561.0402 581.6649 617.3690 643.0634 696.6566 707.4979 742.9769 760.5904 788.8793 801.3538 829.5786 853.5389 854.5247 869.1437 917.9569 970.3637 975.9702 982.9646 987.4929 990.1944 993.5944 1000.3801 1013.1270 1026.3539 1075.0869 1113.4921 1147.2076 1172.7147 1187.0156 1189.0254 1204.8039 1217.2256 1222.0230 1267.5012 1269.8778 1312.5805 1322.2690 1327.5333 1369.0714 1382.4908 1411.5482 1440.4995 1474.5633 1483.6882 1489.0127 1498.5208 1565.9822 1593.5484 1613.8796 1618.0176 2174.0270 2988.9654 2998.8799 3038.4983 3065.4641 3113.0322 3113.8098 3128.1977 3130.2047 3131.9570 3144.1963 3160.3892 3163.1348 3164.4804 3.9698 4.4051 6.7464 3.0341 5.5454 7.0267 6.2543 5.2706 4.7404 2.1546 2.7190 2.8539 2.8168 5.9834 5.6370 3.5892 7.4901 3.9081 3.7027 6.3650 7.0560 3.8776 1.7303 4.2372 2.0259 1.1879 5.1448 2.2273 1.2473 1.2468 2.2146 1.5191 1.4563 1.3932 1.4227 1.6073 6.2146 1.4735 2.9887 2.9709 2.1931 1.5333 1.3594 1.1279 1.0516 1.1160 1.5058 2.2103 2.4869 2.3694 1.2322 1.4298 1.3048 1.3831 1.2569 4.3078 8.0664 3.2122 2.1740 1.1576 2.1580 1.1017 2.5396 6.6650 6.0607 6.1863 6.2704 12.6301 1.0591 1.0596 1.1016 1.1050 1.0884 1.0866 1.0890 1.0892 1.0901 1.0955 1.0957 1.1014 1.0971 0.0010 0.0020 0.0064 0.0035 0.0280 0.0820 0.0828 0.1744 0.2447 0.1226 0.2117 0.2711 0.2705 0.6184 0.7150 0.5467 1.3145 0.7248 0.7381 1.4293 1.7192 1.1088 0.5103 1.3781 0.6905 0.4356 1.9466 0.9031 0.5354 0.5364 0.9856 0.7542 0.8079 0.7818 0.8099 0.9234 3.5901 0.8571 1.7622 1.7967 1.3612 1.0442 0.9930 0.8746 0.8521 0.9264 1.2543 1.8903 2.1710 2.0847 1.1664 1.3585 1.3245 1.4248 1.3051 4.7573 9.0835 3.7709 2.6579 1.4830 2.7988 1.4392 3.3600 9.6299 9.0679 9.4935 9.6719 35.1712 5.5749 5.6147 5.9923 6.1180 6.2144 6.2074 6.2787 6.2876 6.3000 6.3812 6.4480 6.4928 6.4729 0.3353 0.7783 1.1696 0.2129 1.2098 0.9510 2.9040 0.0739 2.1855 0.0008 0.3574 0.0000 0.0002 0.9384 0.6049 16.8412 0.1913 25.0351 10.4756 0.0445 0.0001 6.0670 49.3071 1.8212 30.1222 0.3289 2.5364 44.2336 0.0004 0.0004 30.8103 2.9534 1.3626 0.0077 0.0610 0.0434 0.3166 0.3938 1.0283 7.4979 6.7620 11.3595 0.4586 10.3460 0.1392 0.1250 5.2143 0.4519 0.0953 0.3680 0.0339 13.2673 0.1926 1.1422 0.1098 0.0167 0.0103 6.3945 6.4029 1.9332 18.9075 12.8904 28.3939 0.0301 1.7785 16.9739 35.3785 54.0045 3.2584 52.2780 0.4275 23.8227 6.4501 15.3548 7.3116 15.8434 6.8043 41.8142 12.8537 26.9149 0.0757 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.10 0.00 0.00 0.07 0.00 0.00 0.04 0.00 -0.02 0.05 0.14 0.02 0.05 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