Gaussian 09 GINC-KIMIK2025 CBGUSER 000186237 EM64L-G09RevD.01 9-Oct-2017 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 174.13449999999995 0 1 AuxInfo=1/0/N:14,10,12,11,13,6,4,7,5,9,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:23O1NC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5s6;s2s7;s4;s5;s7;s9s11;s10s12;s6;s6;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21112.inp" -scrdir="/scratch/" chk=000186237.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 000186237 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 9 10 10 11 11 12 12 13 14 8 9 22 23 4 5 7 6 10 8 11 8 15 16 9 12 13 14 17 13 18 14 19 20 21 1.2049 1.3855 1.0028 1.0019 1.4407 1.4284 1.3976 1.502 1.3664 1.4806 1.3774 1.5518 1.105 1.105 1.4511 1.4306 1.4052 1.4337 1.087 1.4129 1.0917 1.3769 1.0873 1.0863 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 22 4 4 5 3 3 6 3 3 8 4 4 4 8 8 15 3 3 9 1 1 5 2 2 7 4 4 14 5 5 13 7 7 14 9 9 11 10 10 12 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 23 23 5 7 7 6 10 10 8 11 11 8 15 16 15 16 16 9 12 12 5 6 6 7 13 13 14 17 17 13 18 18 14 19 19 11 20 20 12 21 21 121.2095 121.5787 117.2097 112.2288 123.2995 124.4717 107.8318 118.9665 133.2017 107.6106 118.953 133.4364 104.9844 112.6967 112.6982 110.2813 110.2849 105.966 115.1459 116.3599 128.4942 128.6228 124.0328 107.3444 119.6118 119.9843 120.4039 118.5395 122.2296 119.231 119.1239 121.1064 119.7697 120.4233 119.379 120.1977 121.9016 119.866 118.2324 122.4113 117.5865 120.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 23 23 5 5 7 7 4 4 7 7 4 4 5 5 3 3 3 10 10 10 3 3 6 6 3 3 11 11 3 3 8 8 4 4 15 15 16 16 3 3 12 12 3 3 9 9 2 2 7 7 4 4 17 17 5 5 18 18 7 7 19 19 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 7 13 7 13 6 10 6 10 8 11 8 11 9 12 9 12 8 15 16 8 15 16 14 17 14 17 1 6 1 6 13 18 13 18 1 5 1 5 1 5 2 13 2 13 14 19 14 19 11 20 11 20 12 21 12 21 9 20 9 20 10 21 10 21 -179.7623 0.2855 -0.3123 179.7355 -0.0027 179.9959 179.9978 -0.0036 -0.0004 -179.9969 179.9991 0.0026 -179.9989 0.0069 0.0016 -179.9925 0.0045 120.0638 -120.0601 -179.9939 -59.9345 59.9416 -0.0013 -179.9989 179.997 -0.0007 179.9819 0.0033 -0.0223 179.999 -0.0075 179.9962 179.9972 0.0008 -179.9846 -0.0047 58.3642 -121.6559 -58.3298 121.6501 -179.9528 -0.0009 0.0404 179.9924 -0.0057 179.9886 -179.9989 -0.0046 179.9477 -0.0395 -0.0041 -179.9913 0.0024 -179.9955 -179.9999 0.0022 0.0084 179.9958 -179.9952 -0.0078 0.0012 179.9991 -179.993 0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4962 LenP2D= 17639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.41D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00536 0.00737 0.01425 0.01565 0.01696 0.01724 0.01738 0.01806 0.01881 0.01884 0.01909 0.01942 0.01969 0.02047 0.02068 0.02124 0.02183 0.02255 0.04731 0.06888 0.08643 0.09524 0.14222 0.16000 0.16000 0.16000 0.16000 0.16009 0.16052 0.22134 0.22629 0.23422 0.23577 0.24545 0.24799 0.24945 0.25003 0.25490 0.26633 0.29723 0.32556 0.33134 0.33187 0.34635 0.34794 0.34937 0.35166 0.35186 0.35280 0.36925 0.37486 0.39141 0.40148 0.41809 0.43354 0.45445 0.47224 0.47380 0.47506 0.48193 0.48685 0.50765 0.83683 RFO step: Lambda=-8.99421266D-07. 1 2 3 0.00066120 0.00000114 0.00000000 0.00000136 0.00000093 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 2.38687 2.62126 1.92089 1.91872 2.70073 2.69684 2.68863 2.87429 2.63623 2.79892 2.65444 2.96069 2.09074 2.09073 2.74478 2.71153 2.69404 2.71697 2.07036 2.68157 2.06917 2.65289 2.07340 2.07356 2.07089 2.10332 2.11993 2.05994 1.95821 2.15709 2.16789 1.88965 2.07193 2.32160 1.89283 2.07314 2.31722 1.81919 1.97820 1.97819 1.91238 1.91229 1.86305 2.02580 2.03595 2.22144 2.23862 2.17966 1.86490 2.10273 2.09591 2.08454 2.07483 2.12202 2.08633 2.07599 2.10798 2.09922 2.09477 2.11984 2.06857 2.13902 2.06536 2.07881 2.13180 2.07185 2.07954 -3.14127 0.00050 -0.00122 3.14055 0.00005 3.14155 -3.14144 0.00006 0.00024 -3.14140 -3.14145 0.00009 3.14156 -0.00004 0.00008 -3.14152 -0.00030 2.07784 -2.07831 3.14141 -1.06365 1.06339 -0.00003 -3.14158 3.14144 -0.00011 -3.14075 -0.00042 0.00090 3.14123 -0.00016 3.14159 3.14137 -0.00007 3.14082 0.00043 1.01847 -2.12192 -1.02008 2.12272 -3.14159 -0.00017 0.00001 3.14143 0.00000 3.14140 3.14158 -0.00021 3.14152 -0.00012 0.00010 -3.14154 -0.00001 -3.14153 3.14154 0.00002 0.00007 -3.14147 3.14151 -0.00004 0.00002 3.14154 -3.14138 0.00014 0.00000 0.00002 -0.00006 -0.00005 0.00013 0.00015 -0.00011 0.00008 -0.00008 -0.00024 -0.00003 -0.00020 -0.00002 -0.00001 0.00008 -0.00002 -0.00008 -0.00008 -0.00003 -0.00010 0.00001 -0.00003 -0.00004 -0.00004 -0.00001 0.00005 -0.00001 -0.00005 -0.00005 0.00001 0.00004 -0.00007 0.00002 0.00004 -0.00004 -0.00005 0.00009 -0.00001 -0.00003 -0.00004 0.00003 0.00006 -0.00001 -0.00010 -0.00007 0.00016 0.00003 -0.00019 0.00016 -0.00004 -0.00007 0.00011 -0.00005 -0.00003 0.00008 0.00006 -0.00011 0.00005 0.00006 -0.00006 0.00000 -0.00006 -0.00001 0.00007 0.00002 0.00004 -0.00006 0.00000 -0.00001 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 0.00000 0.00001 0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00004 0.00000 0.00000 -0.00004 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 0.00040 -0.00009 -0.00007 -0.00006 -0.00019 0.00005 0.00007 0.00008 0.00004 -0.00047 -0.00001 -0.00014 -0.00007 -0.00007 -0.00014 -0.00019 0.00014 -0.00019 -0.00006 -0.00019 -0.00006 0.00011 -0.00004 -0.00003 -0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00012 -0.00005 -0.00005 0.00003 0.00002 0.00017 -0.00006 -0.00002 0.00008 -0.00001 -0.00014 0.00016 0.00008 -0.00008 0.00000 -0.00004 -0.00017 0.00021 -0.00007 -0.00018 0.00025 0.00000 0.00022 -0.00022 0.00009 -0.00020 0.00010 0.00002 0.00019 -0.00022 -0.00008 -0.00008 0.00009 0.00008 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00010 0.00006 -0.00002 -0.00009 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00007 -0.00004 0.00008 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00006 0.00004 0.00005 0.00015 -0.00019 -0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00008 -0.00006 -0.00007 0.00049 0.00039 -0.00021 0.00025 -0.00012 -0.00054 -0.00002 -0.00075 -0.00002 0.00001 0.00029 0.00003 -0.00024 -0.00014 -0.00005 -0.00015 0.00008 -0.00009 -0.00010 -0.00008 -0.00001 0.00035 -0.00005 -0.00030 -0.00013 0.00002 0.00012 -0.00021 0.00010 0.00011 -0.00016 -0.00019 0.00035 0.00001 -0.00045 -0.00039 0.00034 0.00081 -0.00023 -0.00032 -0.00026 0.00058 0.00017 -0.00066 0.00049 -0.00017 -0.00027 0.00044 -0.00018 -0.00019 0.00037 0.00030 -0.00057 0.00027 0.00026 -0.00040 0.00014 -0.00034 -0.00004 0.00039 0.00006 0.00022 -0.00028 -0.00003 -0.00031 0.00048 0.00021 -0.00028 0.00014 -0.00069 -0.00027 -0.00109 -0.00091 -0.00068 -0.00049 0.00054 0.00045 0.00008 -0.00001 0.00143 0.00161 0.00065 0.00093 0.00111 0.00015 -0.00009 -0.00014 0.00046 0.00041 -0.00399 0.00195 -0.00421 0.00173 0.00053 0.00004 0.00077 0.00028 0.00364 -0.00204 0.00399 -0.00170 0.00361 -0.00208 -0.00001 0.00027 0.00010 0.00037 -0.00028 -0.00003 -0.00038 -0.00013 0.00005 0.00017 -0.00022 -0.00011 0.00025 0.00002 0.00030 0.00007 -0.00019 -0.00031 0.00030 0.00018 -0.00006 0.00017 -0.00030 -0.00008 0.00029 -0.00001 -0.00014 -0.00013 0.00031 0.00044 -0.00015 0.00033 -0.00008 -0.00101 -0.00003 -0.00089 -0.00009 -0.00005 0.00016 -0.00016 -0.00010 -0.00033 -0.00011 -0.00034 0.00002 0.00002 -0.00013 -0.00010 -0.00004 0.00031 -0.00003 -0.00027 -0.00016 0.00002 0.00013 -0.00022 0.00014 0.00008 -0.00017 -0.00017 0.00034 -0.00011 -0.00050 -0.00044 0.00036 0.00082 -0.00006 -0.00038 -0.00028 0.00066 0.00015 -0.00081 0.00065 -0.00009 -0.00035 0.00044 -0.00022 -0.00036 0.00058 0.00023 -0.00075 0.00052 0.00026 -0.00017 -0.00008 -0.00025 -0.00024 0.00049 0.00008 0.00041 -0.00049 -0.00010 -0.00038 0.00057 0.00029 -0.00027 0.00014 -0.00068 -0.00026 -0.00107 -0.00089 -0.00066 -0.00048 0.00053 0.00044 0.00008 -0.00001 0.00140 0.00151 0.00071 0.00091 0.00102 0.00021 -0.00008 -0.00014 0.00045 0.00040 -0.00392 0.00191 -0.00414 0.00169 0.00052 0.00004 0.00076 0.00028 0.00358 -0.00200 0.00404 -0.00155 0.00342 -0.00216 -0.00001 0.00027 0.00009 0.00037 -0.00027 -0.00002 -0.00037 -0.00012 0.00006 0.00017 -0.00022 -0.00011 0.00024 0.00002 0.00029 0.00007 -0.00019 -0.00030 0.00029 0.00018 -0.00006 0.00017 -0.00030 -0.00008 2.38715 2.62125 1.92075 1.91860 2.70103 2.69728 2.68849 2.87463 2.63615 2.79792 2.65441 2.95980 2.09065 2.09068 2.74494 2.71137 2.69394 2.71664 2.07025 2.68122 2.06919 2.65291 2.07327 2.07345 2.07085 2.10363 2.11990 2.05966 1.95805 2.15711 2.16802 1.88943 2.07207 2.32168 1.89266 2.07297 2.31755 1.81908 1.97771 1.97775 1.91275 1.91311 1.86299 2.02542 2.03567 2.22210 2.23877 2.17886 1.86555 2.10264 2.09557 2.08498 2.07461 2.12167 2.08691 2.07622 2.10722 2.09974 2.09503 2.11967 2.06849 2.13876 2.06512 2.07930 2.13188 2.07226 2.07905 -3.14138 0.00011 -0.00065 3.14084 -0.00023 -3.14150 3.14107 -0.00021 -0.00083 3.14090 3.14107 -0.00039 -3.14110 0.00040 0.00016 -3.14153 0.00111 2.07935 -2.07761 -3.14087 -1.06263 1.06360 -0.00011 3.14147 -3.14129 0.00029 3.13851 0.00149 -0.00324 -3.14026 0.00036 -3.14156 -3.14106 0.00021 -3.13879 -0.00157 1.02250 -2.12346 -1.01665 2.12057 3.14159 0.00009 0.00010 -3.14139 -0.00027 3.14138 3.14121 -0.00032 3.14158 0.00005 -0.00012 3.14154 0.00023 -3.14151 -3.14135 0.00010 -0.00012 3.14141 -3.14139 0.00014 -0.00003 -3.14148 3.14151 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000057 0.004052 0.000661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.234180e-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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 9 10 10 11 11 12 12 13 14 8 9 22 23 4 5 7 6 10 8 11 8 15 16 9 12 13 14 17 13 18 14 19 20 21 1.2631 1.3871 1.0165 1.0153 1.4292 1.4271 1.4228 1.521 1.395 1.4811 1.4047 1.5667 1.1064 1.1064 1.4525 1.4349 1.4256 1.4378 1.0956 1.419 1.095 1.4038 1.0972 1.0973 1.0959 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 22 4 4 5 3 3 6 3 3 8 4 4 4 8 8 15 3 3 9 1 1 5 2 2 7 4 4 14 5 5 13 7 7 14 9 9 11 10 10 12 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 23 23 5 7 7 6 10 10 8 11 11 8 15 16 15 16 16 9 12 12 5 6 6 7 13 13 14 17 17 13 18 18 14 19 19 11 20 20 12 21 21 120.5113 121.463 118.0256 112.1971 123.592 124.2108 108.269 118.713 133.018 108.451 118.7823 132.7667 104.2318 113.3426 113.3421 109.5715 109.5662 106.745 116.0697 116.6512 127.2791 128.2635 124.8855 106.851 120.4778 120.0869 119.4354 118.8791 121.583 119.5379 118.9453 120.7781 120.2766 120.0217 121.4579 118.5204 122.5565 118.3364 119.107 122.1429 118.7081 119.149 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001 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 22 22 23 23 5 5 7 7 4 4 7 7 4 4 5 5 3 3 3 10 10 10 3 3 6 6 3 3 11 11 3 3 8 8 4 4 15 15 16 16 3 3 12 12 3 3 9 9 2 2 7 7 4 4 17 17 5 5 18 18 7 7 19 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 9 9 9 9 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 7 13 7 13 6 10 6 10 8 11 8 11 9 12 9 12 8 15 16 8 15 16 14 17 14 17 1 6 1 6 13 18 13 18 1 5 1 5 1 5 2 13 2 13 14 19 14 19 11 20 11 20 12 21 12 21 9 20 9 20 10 21 10 -179.9818 0.0284 -0.0698 179.9404 0.0028 -180.0025 180.0087 0.0034 0.0139 180.0111 180.0079 0.0052 -180.002 -0.0025 0.0047 -179.9959 -0.017 119.0512 -119.0785 -180.0107 -60.9425 60.9278 -0.0017 180.0007 -180.0086 -0.0062 180.0482 -0.024 0.0515 -180.0208 -0.0095 -180.0004 -180.013 -0.004 -180.0443 0.0248 58.354 -121.5769 -58.446 121.6231 180.0002 -0.01 0.0008 -180.0093 0.0001 179.9888 179.9995 -0.0119 179.9959 -0.0069 0.006 180.0032 -0.0006 -179.9962 -180.0029 0.0014 0.0041 180.0069 -180.0049 -0.0021 0.0014 -180.0029 180.0124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:14,10,12,11,13,6,4,7,5,9,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:23O1NC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5s6;s2s7;s4;s5;s7;s9s11;s10s12;s6;s6;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.613713 0.000000 3.522009 3.680975 0.000000 3.582613 4.941652 1.440712 0.000000 2.423046 4.211000 1.428412 2.381821 0.000000 2.439815 6.057447 2.378411 1.501969 2.443398 0.000000 4.832549 2.451912 1.397604 2.497976 2.500705 3.723886 0.000000 1.204901 5.661089 2.347838 2.422643 1.480624 1.551786 3.699492 0.000000 5.233767 1.385462 2.404665 3.769334 2.825952 4.750592 1.451070 4.277189 0.000000 4.915582 5.226262 2.418577 1.366411 3.650147 2.633036 2.869899 3.779280 4.312477 0.000000 3.180316 3.721276 2.417159 3.662930 1.377441 3.809374 2.886751 2.625656 2.463640 4.823244 0.000000 5.910345 3.027284 2.403187 2.824831 3.757864 4.298020 1.430572 4.717347 2.595442 2.463276 4.310069 0.000000 4.558100 2.416639 2.756636 4.190191 2.405854 4.763213 2.478752 3.852143 1.405231 5.075546 1.412921 3.841286 0.000000 5.929266 4.398172 2.749134 2.407205 4.171011 3.876473 2.436667 4.733089 3.818839 1.433738 5.061645 1.376911 4.906441 0.000000 2.791665 6.764732 3.152108 2.181232 3.202463 1.105018 4.435730 2.194965 5.481387 3.035620 4.517039 4.899581 5.492989 4.343101 0.000000 2.791530 6.764946 3.152094 2.181247 3.202455 1.105014 4.435705 2.195008 5.481345 3.035676 4.517045 4.899615 5.492946 4.343166 1.764615 0.000000 5.408020 6.291008 3.426712 2.152416 4.533532 2.979487 3.956012 4.377452 5.399473 1.087000 5.786374 3.429313 6.134645 2.181576 3.138738 3.138823 0.000000 3.095108 4.588077 3.421191 4.536242 2.154707 4.386685 3.978262 2.962756 3.443669 5.779090 1.091658 5.401523 2.172496 6.120866 5.019447 5.019478 6.687115 0.000000 6.915783 2.774372 3.393915 3.911874 4.664272 5.383812 2.180573 5.737170 2.873350 3.445495 5.001348 1.087292 4.258433 2.141059 5.971839 5.971916 4.317136 6.081635 0.000000 5.307918 2.651171 3.842914 5.275336 3.378264 5.791238 3.463687 4.758012 2.162196 6.148326 2.151412 4.745532 1.086316 5.899445 6.502247 6.502237 7.213144 2.468845 4.998856 0.000000 6.948094 5.094298 3.838536 3.377190 5.259133 4.778943 3.426625 5.763600 4.726286 2.165495 6.137815 2.140830 5.904407 1.089505 5.145339 5.145441 2.469149 7.203135 2.468594 6.858168 0.000000 7.120301 1.002773 4.490578 5.822898 4.792580 6.838706 3.371387 6.271540 2.089221 6.196147 4.040014 4.030051 2.632021 5.400428 7.550812 7.550167 7.268536 4.732727 3.727821 2.436766 6.088638 0.000000 7.249728 1.001924 4.031623 5.109400 4.826816 6.382362 2.658640 6.211964 2.092175 5.127431 4.547844 2.719406 3.333556 4.074021 7.059910 7.059135 6.137622 5.483457 2.134207 3.651326 4.588125 1.711199 0.000000 1.0472191 0.7384348 0.4342321 -9.91402 -9.91361 -9.91197 -9.91075 -9.90827 -9.90704 -9.90698 -9.89860 -9.89568 -0.96376 -0.86554 -0.81130 -0.75497 -0.73879 -0.68579 -0.66483 -0.64028 -0.58767 -0.57309 -0.54059 -0.50320 -0.49799 -0.48554 -0.44609 -0.43842 -0.41376 -0.40935 -0.40111 -0.38289 -0.37349 -0.36569 -0.36338 -0.34780 -0.33424 -0.32850 -0.30995 -0.30938 -0.29848 -0.27923 -0.23229 -0.22774 -0.18775 -0.17925 -0.08004 -0.04738 -0.03557 0.02762 0.04107 0.05721 0.08604 0.09931 0.11030 0.11761 0.13080 0.14275 0.15079 0.15471 0.17046 0.17874 0.19002 0.19950 0.20716 0.22083 0.22423 0.22966 0.24605 0.25712 0.26340 0.27639 0.28417 0.29217 0.29412 0.31060 0.31604 0.32183 0.32270 0.33419 0.34297 0.34819 0.35375 0.36788 0.37436 0.37882 0.39159 0.40394 0.41419 0.42013 0.42438 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144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73696 -14.02570 -9.97111 -9.96864 -9.91964 -9.91402 -9.91361 -9.91197 -9.91075 -9.90827 -9.90704 -9.90698 -9.89860 -9.89568 -0.96376 -0.86554 -0.81130 -0.75497 -0.73879 -0.68579 -0.66483 -0.64028 -0.58767 -0.57309 -0.54059 -0.50320 -0.49799 -0.48554 -0.44609 -0.43842 -0.41376 -0.40935 -0.40111 -0.38289 -0.37349 -0.36569 -0.36338 -0.34780 -0.33424 -0.32850 -0.30995 -0.30938 -0.29848 -0.27923 -0.23229 -0.22774 -0.18775 -0.17925 -0.08004 -0.04738 -0.03557 0.02762 0.04107 0.05721 0.08604 0.09931 0.11030 0.11761 0.13080 0.14275 0.15079 0.15471 0.17046 0.17874 0.19002 0.19950 0.20716 0.22083 0.22423 0.22966 0.24605 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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 H 1S 2S 16 H 1S 2S 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 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 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 H 1S|2S|16 H 1S|2S|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 1.13242 0.85924 0.97301 0.82897 1.17158 1.26422 0.97805 0.25809 0.35285 0.34137 1.15900 0.83140 0.81310 0.74847 0.96172 0.99456 1.21289 0.18944 0.21724 0.55354 1.17430 0.81358 0.75110 0.51850 0.93805 0.92952 0.76270 -0.06165 0.08305 0.22835 1.17435 0.81376 0.75898 0.36097 0.90832 0.93838 0.75813 -0.17042 -0.13557 0.19607 1.17425 0.81378 0.74992 0.40433 0.90736 0.92666 0.81821 -0.12015 -0.11812 0.23690 1.17419 0.81412 0.72164 0.67650 0.89296 0.88648 0.93264 0.11799 0.19154 0.25791 1.17423 0.81382 0.74985 0.41641 0.93101 0.90554 0.81492 -0.22505 -0.14024 0.21487 1.17457 0.81370 0.78985 0.31711 0.90222 0.90121 0.69318 0.11326 0.16796 0.16460 1.17443 0.81391 0.76927 0.32810 0.83393 0.95602 0.76907 -0.02016 -0.17337 0.18281 1.17433 0.81404 0.74857 0.56391 0.91622 0.95191 0.77137 0.11267 0.15312 0.23925 1.17437 0.81399 0.75431 0.55564 0.92692 0.95957 0.73391 0.13767 0.13144 0.21716 1.17432 0.81404 0.74960 0.51891 0.93667 0.91772 0.78217 0.18352 0.05671 0.26021 1.17427 0.81414 0.74288 0.53456 0.91654 0.91510 0.82173 0.16000 0.11355 0.27519 1.17438 0.81412 0.75452 0.51109 0.91551 0.94245 0.76072 0.01268 0.11110 0.24349 0.50470 0.24016 0.50470 0.24015 0.51962 0.22713 0.51504 0.21993 0.52290 0.26892 0.51861 0.25579 0.51911 0.25544 0.50053 0.18483 0.50223 0.18018 6.0083 1.1718 -0.0112 6.1215 -75.0079 -69.8085 -84.6052 -12.6377 -0.0506 0.0125 1.4660 6.6654 -8.1313 -12.6377 -0.0506 0.0125 117.2337 -6.2539 -0.0693 20.2632 14.5769 -0.1901 -13.8384 -0.6184 -0.0303 0.0711 -1702.7327 -1207.0301 -97.0204 -160.4918 -0.9974 -28.7698 0.0872 -0.2693 0.0940 -477.4565 -324.8545 -273.3653 0.2442 -0.1587 5.8627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:14,10,12,11,13,6,4,7,5,9,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:23O1NC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5s6;s2s7;s4;s5;s7;s9s11;s10s12;s6;s6;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.694937 0.000000 3.587819 3.722030 0.000000 3.659802 4.970205 1.429163 0.000000 2.471065 4.252741 1.427104 2.370697 0.000000 2.512690 6.111405 2.391410 1.521011 2.448211 0.000000 4.913714 2.465266 1.422763 2.513320 2.518742 3.763952 0.000000 1.263076 5.707165 2.359730 2.437174 1.481127 1.566727 3.732548 0.000000 5.315408 1.387110 2.439319 3.789291 2.866155 4.799289 1.452477 4.321131 0.000000 5.022454 5.252166 2.429874 1.395033 3.665786 2.674842 2.886803 3.822591 4.332554 0.000000 3.217356 3.750081 2.437230 3.675892 1.404669 3.840709 2.903874 2.644277 2.494658 4.857422 0.000000 6.009726 3.025607 2.431994 2.858591 3.780775 4.352167 1.434881 4.762902 2.587138 2.487095 4.332609 0.000000 4.604802 2.437042 2.778580 4.201155 2.432302 4.796963 2.485427 3.875177 1.425627 5.100159 1.419023 3.848879 0.000000 6.038275 4.423771 2.776025 2.439395 4.197248 3.924348 2.458730 4.781761 3.837343 1.437758 5.100397 1.403848 4.935257 0.000000 2.846237 6.816440 3.163559 2.207052 3.200769 1.106370 4.475518 2.199999 5.526421 3.088750 4.539634 4.959135 5.520093 4.399396 0.000000 2.846670 6.816752 3.163732 2.207042 3.201031 1.106366 4.475744 2.199927 5.526717 3.088665 4.540037 4.959292 5.520481 4.399427 1.775789 0.000000 5.511697 6.326760 3.439934 2.178843 4.548814 3.011815 3.981853 4.417295 5.428139 1.095588 5.824060 3.465832 6.165609 2.195586 3.187396 3.187183 0.000000 3.104439 4.622267 3.440414 4.548752 2.178558 4.412792 3.998729 2.974296 3.479730 5.815412 1.094958 5.427367 2.186161 6.162119 5.034984 5.035399 6.725751 0.000000 7.032859 2.800160 3.445689 3.954727 4.714231 5.448973 2.214935 5.801550 2.895594 3.465412 5.053370 1.097197 4.299603 2.155348 6.040345 6.040582 4.345820 6.137435 0.000000 5.366101 2.652203 3.875845 5.297930 3.423094 5.840754 3.471789 4.799197 2.172884 6.179962 2.175430 4.748552 1.097279 5.929138 6.544601 6.545015 7.252224 2.504870 5.030444 0.000000 7.070492 5.109770 3.871886 3.423855 5.292319 4.841454 3.448115 5.823989 4.739066 2.186721 6.179987 2.161113 5.932268 1.095870 5.220568 5.220578 2.504294 7.248567 2.461517 6.883291 0.000000 7.186445 1.016491 4.532548 5.854409 4.831092 6.891937 3.390483 6.311485 2.095006 6.231492 4.057270 4.041986 2.642215 5.439159 7.600373 7.600646 7.313974 4.753375 3.770161 2.417838 6.119286 0.000000 7.348274 1.015345 4.081691 5.146992 4.877427 6.445525 2.681655 6.269721 2.103620 5.154585 4.589878 2.718801 3.366674 4.098160 7.122291 7.122317 6.174834 5.530662 2.150863 3.666022 4.597076 1.741858 0.000000 1.0329633 0.7213692 0.4258848 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4951 LenP2D= 17575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.59D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -591.667852159781 -591.744700726275 -0.076848566494 -591.811341156577 -0.066640430302 -589.651969879965 2.159371276612 -591.691470540570 -2.039500660605 -591.885436804848 -0.193966264278 -591.893243569737 -0.007806764889 -591.894168836249 -0.000925266512 -591.894520901945 -0.000352065696 -591.894538313351 -0.000017411407 -591.894497033603 0.000041279748 -591.894496461736 0.000000571868 -591.894497426100 -0.000000964365 -591.894497432033 -0.000000005933 -591.894497463689 -0.000000031656 -591.894497465243 -0.000000001553 -591.894497465373 -0.000000000130 -591.894497465381 -0.000000000008 -591.894497465388 -0.000000000007 -591.894497465 19 5.896187301032e+02 -3.004504593055e+03 1.009933508465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36384021e+00 4.61015828e-01 -4.39126486e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.071392571 -0.050894588 -0.000011140 -0.006220439 0.001359076 -0.000063469 -0.018809290 0.004898692 -0.000014201 -0.001978577 -0.024611796 0.000001506 -0.004656702 0.023291644 0.000014211 -0.004929296 0.009172060 0.000016910 0.006791133 -0.005121687 0.000012035 0.059203505 0.040392191 -0.000020213 0.013658386 0.008987658 0.000059277 0.009302047 0.014441445 0.000000584 0.002158741 -0.017852946 -0.000008269 0.012200966 -0.017391421 -0.000005487 -0.006994544 -0.004586201 0.000000322 -0.006821601 0.017137165 -0.000004642 -0.001303720 -0.001102933 0.001207547 -0.001303210 -0.001110003 -0.001209916 -0.003183409 0.004758443 -0.000001111 -0.001742134 -0.002002218 -0.000000809 0.006661776 0.003629348 0.000008865 0.005119264 -0.005201954 0.000003269 0.003564697 0.003181813 0.000001129 0.004084213 -0.011941167 0.000012673 0.006590768 0.010567376 0.000000927 0.071392571 0.015622640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -591.903098779995 -591.903107160828 -0.000008380833 -591.903073967022 0.000033193806 -591.903119144035 -0.000045177014 -591.903120555906 -0.000001411871 -591.903120615490 -0.000000059584 -591.903120642054 -0.000000026564 -591.903120643452 -0.000000001397 -591.903120643513 -0.000000000062 -591.903120643525 -0.000000000012 -591.903120643530 -0.000000000005 -591.903120644 11 5.889482541449e+02 -2.988416962345e+03 1.002288729523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 H 1S|2S|16 H 1S|2S|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 1.13253 0.85915 0.97661 0.85663 1.14876 1.24200 0.97648 0.28638 0.36974 0.35778 1.15903 0.83140 0.81222 0.75893 0.95777 0.98808 1.20915 0.18896 0.22497 0.54925 1.17432 0.81360 0.75131 0.51788 0.92973 0.93192 0.76299 -0.07595 0.05895 0.22945 1.17437 0.81379 0.75669 0.39678 0.90048 0.93195 0.75647 -0.15292 -0.13504 0.19734 1.17428 0.81380 0.74895 0.42672 0.90200 0.92014 0.81467 -0.12817 -0.11836 0.23910 1.17422 0.81414 0.72110 0.68373 0.88646 0.87531 0.93366 0.11834 0.18823 0.25609 1.17426 0.81385 0.74896 0.43278 0.92054 0.90185 0.81369 -0.23069 -0.14037 0.21792 1.17465 0.81374 0.78705 0.35582 0.88712 0.88635 0.68005 0.10545 0.15689 0.18096 1.17444 0.81393 0.76806 0.34607 0.83207 0.95196 0.76439 -0.02363 -0.16169 0.18553 1.17437 0.81406 0.74904 0.57262 0.91071 0.94173 0.76396 0.10557 0.15228 0.24367 1.17441 0.81401 0.75498 0.56421 0.92075 0.95176 0.72791 0.13465 0.13703 0.21865 1.17436 0.81407 0.74854 0.54115 0.92870 0.91104 0.77584 0.17805 0.05687 0.26491 1.17431 0.81415 0.74280 0.54591 0.91156 0.90558 0.81624 0.15264 0.10741 0.27860 1.17442 0.81415 0.75439 0.52369 0.90979 0.93329 0.75683 0.01654 0.11007 0.24855 0.50377 0.24005 0.50377 0.24011 0.51563 0.23706 0.51265 0.22220 0.51814 0.27788 0.51432 0.26865 0.51608 0.26122 0.49364 0.18874 0.49511 0.18383 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 O N C C C C C C C C C C C C H H H H H H H H H -0.206070 -0.679753 -0.094188 0.360091 0.206886 -0.651281 0.347224 -0.028090 0.348877 -0.428012 -0.398356 -0.393533 -0.449209 -0.241719 0.256180 0.256111 0.247311 0.265147 0.203973 0.217030 0.222701 0.317617 0.321066 0.00000 2.56355348e+00 5.10619643e-01 -6.39737886e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5159 1.2979 -0.0016 6.6439 -75.5664 -69.8669 -85.1134 -13.5309 -0.0039 0.0006 1.2825 6.9820 -8.2645 -13.5309 -0.0039 0.0006 127.3913 -5.5856 -0.0157 23.0451 17.3916 -0.0258 -13.3550 -0.5281 0.0016 0.0052 -1755.8086 -1222.7015 -98.1516 -179.6672 -0.2028 -36.9398 0.0362 -0.1350 0.0635 -487.3151 -333.7623 -278.0144 0.0360 -0.0253 3.3274 0 -591.9031206 3.843E-9 1.311E-4 0.9534796,5.1909735,-6.1444531,-10.0598646,-0.0029018,0.000456 C01 [X(C12H9N1O1)] 2.5635535 0.5106196 -0.0006397 @ -0.000048882 0.000078055 -0.000054293 0.000006672 -0.000054359 -0.000020459 0.000283456 -0.000041655 0.000000729 0.000031916 0.000274006 0.000003927 -0.000465222 -0.000203860 -0.000042901 -0.000269840 -0.000411199 -0.000058033 0.000118506 0.000121744 -0.000005069 0.000450712 0.000148234 0.000158215 -0.000227879 -0.000114101 0.000014449 0.000082078 0.000026330 -0.000002598 0.000261821 0.000097476 -0.000014527 -0.000091109 0.000099997 0.000006206 -0.000002439 -0.000079945 0.000003455 -0.000113218 -0.000036479 0.000000730 0.000035322 0.000049032 -0.000020803 0.000031644 0.000071730 0.000019359 -0.000030321 -0.000054114 0.000000389 -0.000072839 0.000029888 0.000000702 -0.000041951 -0.000032632 -0.000003445 0.000017520 0.000050453 0.000001898 0.000036922 -0.000034731 -0.000000297 0.000022174 0.000072475 0.000004118 -0.000015045 -0.000056344 0.000008247 174.13449999999995 AuxInfo=1/0/N:14,10,12,11,13,6,4,7,5,9,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:23O1NC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5s6;s2s7;s4;s5;s7;s9s11;s10s12;s6;s6;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000186237 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H9NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:14,10,12,11,13,6,4,7,5,9,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:23O1NC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5s6;s2s7;s4;s5;s7;s9s11;s10s12;s6;s6;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24929.inp" -scrdir="/scratch/" chk=000186237-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 000186237 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000581 0.000142 0.002072 0.000696 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.508881e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 805.2768888062 158 372 158 48 48 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 23 23 23 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 0 174.13449999999995 AuxInfo=1/0/N:14,10,12,11,13,6,4,7,5,9,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:23O1NC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5s6;s2s7;s4;s5;s7;s9s11;s10s12;s6;s6;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.694937 0.000000 3.587819 3.722029 0.000000 3.659801 4.970205 1.429163 0.000000 2.471064 4.252742 1.427105 2.370697 0.000000 2.512690 6.111405 2.391411 1.521011 2.448211 0.000000 4.913714 2.465267 1.422763 2.513320 2.518742 3.763952 0.000000 1.263076 5.707165 2.359731 2.437173 1.481126 1.566728 3.732548 0.000000 5.315408 1.387110 2.439318 3.789290 2.866156 4.799289 1.452478 4.321131 0.000000 5.022453 5.252166 2.429874 1.395033 3.665785 2.674842 2.886802 3.822591 4.332554 0.000000 3.217356 3.750081 2.437229 3.675891 1.404669 3.840709 2.903874 2.644277 2.494657 4.857421 0.000000 6.009726 3.025607 2.431994 2.858591 3.780775 4.352167 1.434880 4.762902 2.587138 2.487095 4.332608 0.000000 4.604802 2.437042 2.778581 4.201155 2.432303 4.796963 2.485428 3.875177 1.425626 5.100159 1.419023 3.848879 0.000000 6.038274 4.423771 2.776025 2.439395 4.197249 3.924348 2.458730 4.781761 3.837343 1.437758 5.100396 1.403849 4.935257 0.000000 2.846236 6.816441 3.163560 2.207052 3.200769 1.106370 4.475518 2.199999 5.526421 3.088751 4.539634 4.959135 5.520094 4.399397 0.000000 2.846670 6.816752 3.163731 2.207041 3.201030 1.106365 4.475743 2.199927 5.526717 3.088664 4.540036 4.959292 5.520481 4.399426 1.775789 0.000000 5.511696 6.326760 3.439934 2.178843 4.548813 3.011815 3.981852 4.417295 5.428139 1.095588 5.824059 3.465832 6.165608 2.195585 3.187396 3.187182 0.000000 3.104439 4.622268 3.440414 4.548752 2.178558 4.412792 3.998730 2.974296 3.479730 5.815411 1.094958 5.427367 2.186162 6.162119 5.034984 5.035398 6.725751 0.000000 7.032858 2.800160 3.445688 3.954727 4.714231 5.448973 2.214935 5.801549 2.895594 3.465412 5.053369 1.097196 4.299602 2.155348 6.040345 6.040581 4.345819 6.137435 0.000000 5.366101 2.652203 3.875845 5.297930 3.423095 5.840754 3.471790 4.799197 2.172884 6.179962 2.175430 4.748552 1.097279 5.929138 6.544602 6.545015 7.252224 2.504871 5.030444 0.000000 7.070491 5.109770 3.871885 3.423855 5.292319 4.841454 3.448114 5.823989 4.739067 2.186721 6.179986 2.161114 5.932269 1.095870 5.220568 5.220578 2.504293 7.248567 2.461517 6.883292 0.000000 7.186444 1.016491 4.532548 5.854409 4.831093 6.891937 3.390484 6.311484 2.095006 6.231492 4.057269 4.041986 2.642215 5.439159 7.600374 7.600646 7.313974 4.753375 3.770161 2.417838 6.119286 0.000000 7.348273 1.015345 4.081690 5.146992 4.877427 6.445525 2.681655 6.269721 2.103620 5.154585 4.589877 2.718801 3.366673 4.098160 7.122291 7.122316 6.174834 5.530662 2.150864 3.666021 4.597077 1.741858 0.000000 C12H9NO 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 0 174.13449999999995 AuxInfo=1/0/N:14,10,12,11,13,6,4,7,5,9,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:23O1NC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5s6;s2s7;s4;s5;s7;s9s11;s10s12;s6;s6;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0329634 0.7213693 0.4258849 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= 5253 NPrTT= 27349 LenC2= 4951 LenP2D= 17575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.59D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -591.684564763455 -591.753740511695 -0.069175748240 -591.791836548375 -0.038096036680 -589.735411401966 2.056425146410 -591.703361005400 -1.967949603434 -591.888912740542 -0.185551735143 -591.900980072365 -0.012067331823 -591.902393021557 -0.001412949192 -591.903076727116 -0.000683705559 -591.903116225035 -0.000039497919 -591.903116890565 -0.000000665530 -591.903113969792 0.000002920773 -591.903114101123 -0.000000131331 -591.903114016591 0.000000084532 -591.903114251336 -0.000000234745 -591.903114258677 -0.000000007341 -591.903114259397 -0.000000000721 -591.903114259557 -0.000000000160 -591.903114259554 0.000000000003 -591.903114259554 0.000000000000 -591.903114260 20 5.889483134017e+02 -2.988417208525e+03 1.002288892057e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912342. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.33D-15 1.39D-09 XBig12= 9.60D+02 2.71D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.33D-15 1.39D-09 XBig12= 2.69D+02 2.61D+00. 69 vectors produced by pass 2 Test12= 7.33D-15 1.39D-09 XBig12= 1.22D+00 1.14D-01. 69 vectors produced by pass 3 Test12= 7.33D-15 1.39D-09 XBig12= 5.95D-04 2.52D-03. 56 vectors produced by pass 4 Test12= 7.33D-15 1.39D-09 XBig12= 1.60D-07 3.63D-05. 14 vectors produced by pass 5 Test12= 7.33D-15 1.39D-09 XBig12= 1.68D-11 4.03D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.39D-09 XBig12= 2.63D-15 7.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 348 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.052 1.605 175.745 0.021 0.012 57.661 521.372 -8.016 379.111 0.063 0.035 88.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1081.800S Mon Oct 9 19:39:59 2017 -18.73575 -14.03271 -9.97377 -9.97341 -9.92555 -9.91967 -9.91933 -9.91755 -9.91594 -9.91343 -9.91338 -9.91328 -9.90472 -9.90202 -0.92815 -0.86577 -0.80853 -0.75020 -0.73720 -0.68344 -0.66195 -0.63952 -0.58780 -0.57265 -0.53913 -0.50537 -0.49814 -0.48448 -0.44460 -0.44025 -0.40926 -0.40540 -0.40169 -0.38043 -0.37310 -0.36506 -0.36279 -0.34298 -0.33040 -0.31734 -0.31246 -0.31005 -0.30025 -0.27467 -0.23225 -0.22978 -0.18616 -0.17992 -0.08731 -0.05199 -0.04127 0.02124 0.03367 0.04956 0.07895 0.09638 0.10800 0.11475 0.12539 0.13927 0.14538 0.14615 0.16510 0.17139 0.18814 0.19134 0.20275 0.21741 0.21758 0.22805 0.24150 0.25228 0.25667 0.26953 0.28490 0.28837 0.29391 0.29856 0.31423 0.31623 0.32344 0.32869 0.34091 0.34373 0.34818 0.35909 0.36712 0.37867 0.38567 0.40124 0.41046 0.41190 0.42131 0.42326 0.42359 0.44648 0.45121 0.45214 0.47442 0.47464 0.50442 0.51432 0.53914 0.54171 0.54397 0.57798 0.59112 0.60259 0.60661 0.62699 0.64146 0.65803 0.70125 0.71758 0.73862 0.75904 0.78440 0.79486 0.81670 0.84353 0.87535 0.88882 0.91183 0.93511 0.94740 0.97131 0.98755 0.99154 1.02084 1.06616 1.07303 1.10534 1.13504 1.15623 1.17194 1.18450 1.19439 1.24513 1.27244 1.37951 1.39952 1.43539 1.44341 1.72161 22.24841 22.49110 22.54128 22.58671 22.59569 22.61792 22.64000 22.68374 22.70742 22.71555 22.77203 22.82167 31.47189 41.57348 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 O N C C C C C C C C C C C C H H H H H H H H H -0.206060 -0.679789 -0.094142 0.359887 0.207055 -0.651245 0.347280 -0.028129 0.348999 -0.428019 -0.398412 -0.393600 -0.449248 -0.241719 0.256189 0.256120 0.247307 0.265139 0.203977 0.217029 0.222697 0.317616 0.321068 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 O N C C C C C C C C C C C C -0.206060 -0.041105 -0.094142 0.359887 0.207055 -0.138937 0.347280 -0.028129 0.348999 -0.180712 -0.133273 -0.189624 -0.232219 -0.019022 0.00000 -2.53425081e+00 6.40361237e-01 6.41335719e-04 2.02051536e+02 1.60467927e+00 1.75744603e+02 2.11400620e-02 1.20331352e-02 5.76607341e+01 -5.3627 -0.0006 -0.0003 0.0003 4.8834 6.1933 102.9248 110.2098 173.5328 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 102.9241 110.2082 173.5326 221.0560 252.7386 298.6132 313.8669 386.2910 427.5794 436.9130 461.5473 464.8088 471.7432 515.0398 527.0880 560.6401 578.0370 637.4950 649.6204 662.4685 706.1412 763.8859 790.2099 813.1503 833.9524 889.4747 920.7932 941.4396 958.1308 964.3194 972.2556 992.9230 1046.9078 1083.2685 1121.8739 1152.1275 1178.9518 1195.6035 1203.9866 1255.0996 1263.9238 1318.3384 1382.2839 1387.9744 1416.4033 1436.9235 1464.1394 1478.4646 1524.7885 1595.7112 1599.6432 1624.1781 1628.9961 1647.8653 3002.3278 3054.0065 3113.0852 3120.5284 3133.4568 3154.8528 3156.4948 3563.7151 3702.2065 6.3473 3.2983 3.8977 2.3773 6.2152 4.6733 4.2975 1.0926 5.8352 1.3539 6.7371 3.1684 2.4576 3.2314 4.8854 6.1317 4.3558 2.9675 5.6495 3.3787 5.1910 1.4634 5.4597 4.3839 1.4707 1.5205 3.8505 1.8199 6.5674 1.4041 1.5577 2.1946 2.3756 2.0541 1.1819 1.7352 1.3464 1.3227 1.8681 2.1514 2.8619 1.9654 4.0477 3.0162 1.2137 2.6622 4.4147 4.5330 4.7709 6.7349 8.6212 6.0616 6.2377 1.3666 1.0607 1.0999 1.0866 1.0886 1.0911 1.0979 1.0951 1.0452 1.1035 0.0396 0.0236 0.0692 0.0684 0.2339 0.2455 0.2494 0.0961 0.6286 0.1523 0.8456 0.4033 0.3222 0.5050 0.7997 1.1355 0.8575 0.7105 1.4047 0.8736 1.5251 0.5031 2.0086 1.7079 0.6026 0.7088 1.9235 0.9504 3.5521 0.7693 0.8676 1.2748 1.5341 1.4202 0.8765 1.3571 1.1026 1.1140 1.5955 1.9967 2.6936 2.0126 4.5567 3.4236 1.4346 3.2386 5.5759 5.8379 6.5354 10.1039 12.9976 9.4212 9.7525 2.1865 5.6334 6.0443 6.2046 6.2456 6.3117 6.4382 6.4286 7.8211 8.9111 0.9516 6.3171 7.0430 2.7722 0.8557 11.6516 3.2779 53.6156 0.2672 182.7037 7.5816 4.8133 21.6126 5.2417 10.8650 3.9188 0.2931 0.5214 10.2013 0.3119 3.2494 76.6325 1.0874 7.4296 58.9317 0.0347 0.8738 4.4785 5.3021 0.2142 4.0974 14.8678 17.7811 51.9531 0.0409 3.0256 3.9162 11.5848 1.7543 3.6458 91.0839 22.1726 41.8483 49.9741 8.2921 31.0385 40.6212 5.1589 202.9864 92.4661 313.0382 33.7126 183.0220 181.1175 10.8409 4.9926 4.5761 22.4708 19.8164 35.1190 7.4733 105.9985 23.8572 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.43 0.00 0.00 0.19 0.00 0.00 -0.15 0.00 0.00 -0.13 0.00 0.00 -0.16 0.00 0.00 -0.18 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.20 0.00 0.00 0.10 0.00 0.00 -0.16 0.00 0.00 0.11 -0.10 -0.15 -0.31 0.10 0.15 -0.31 0.00 0.00 0.01 0.00 0.00 -0.23 0.00 0.00 0.20 0.00 0.00 -0.18 0.00 0.00 0.22 0.00 0.00 0.25 0.00 0.00 0.32 0.00 0.00 -0.04 0.00 0.00 0.25 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 0.21 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.09 0.00 0.00 -0.15 0.14 0.12 0.35 -0.14 -0.12 0.35 0.00 0.00 0.05 0.00 0.00 -0.24 0.00 0.00 -0.27 0.00 0.00 -0.09 0.00 0.00 -0.25 0.00 0.00 0.30 0.00 0.00 0.44 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.23 0.00 0.00 0.04 0.00 0.00 0.13 0.00 0.00 -0.02 0.00 0.00 0.23 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 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