Gaussian 09 GINC-KIMIK2022 CBGUSER 000296647 EM64L-G09RevD.01 22-Apr-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 122.10300000000001 0 1 AuxInfo=1/0/N:10,9,8,6,7,4,5,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.2/rA:21N2C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s1;s9;s3;s3;s4;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13205.inp" -scrdir="/scratch/" chk=000296647.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 000296647 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 10 3 9 3 4 5 11 12 6 13 7 14 8 15 8 16 17 10 18 19 20 21 1.4702 1.29 1.5105 1.4023 1.4023 1.1185 1.1185 1.3976 1.0889 1.3976 1.0888 1.3986 1.0888 1.3986 1.0888 1.0881 1.4988 1.1017 1.0981 1.098 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 1 1 1 2 2 11 2 2 6 2 2 7 4 4 8 5 5 8 6 6 7 1 1 10 9 9 9 19 19 20 1 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 10 10 10 9 4 5 5 2 11 12 11 12 12 6 13 13 7 14 14 8 15 15 8 16 16 7 17 17 10 18 18 19 20 21 20 21 21 122.4022 120.1686 120.1654 119.6651 117.2532 106.4597 106.4579 110.4621 110.467 104.9466 120.0806 120.014 119.9054 120.0801 120.0196 119.9002 120.1634 119.8692 119.9673 120.1634 119.8641 119.9725 119.8466 120.0736 120.0799 118.7604 126.9019 114.3377 110.8896 110.911 112.3407 108.0337 107.2187 107.2408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 3 3 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 13 13 2 2 14 14 4 4 15 15 5 5 16 16 1 1 1 18 18 18 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 3 3 3 9 9 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 2 11 12 10 18 1 11 12 1 11 12 6 13 6 13 7 14 7 14 8 15 8 15 8 16 8 16 7 17 7 17 6 17 6 17 19 20 21 19 20 21 -0.0417 -124.252 124.1736 -179.9797 0.0113 -89.7963 32.3707 148.0351 89.8559 -147.9772 -32.3127 179.9597 -0.0557 0.3058 -179.7097 -179.9592 0.0565 -0.3053 179.7104 -0.127 179.8233 179.8884 -0.1613 0.1261 -179.8246 -179.8896 0.1597 -0.0536 179.8955 179.9961 -0.0548 0.054 -179.895 -179.9953 0.0557 119.6078 -120.3563 -0.3527 -60.3843 59.6516 179.6552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3268 LenP2D= 11696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.06D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00626 0.00763 0.00779 0.01438 0.01493 0.02076 0.02086 0.02092 0.02105 0.02106 0.02113 0.02114 0.02116 0.03147 0.05084 0.05818 0.07276 0.07500 0.12447 0.14485 0.14871 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16016 0.16847 0.20387 0.22000 0.22029 0.22481 0.23330 0.24733 0.24984 0.31222 0.31720 0.31732 0.33262 0.33479 0.33797 0.33898 0.34201 0.34946 0.34951 0.34975 0.35015 0.35055 0.39812 0.41644 0.41693 0.45382 0.45829 0.45890 0.49008 0.72542 RFO step: Lambda=-2.24924655D-06. 1 2 3 0.00262767 0.00000245 0.00000000 0.00000147 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.82680 2.45895 2.87864 2.68128 2.68118 2.09269 2.09273 2.67055 2.07422 2.67059 2.07423 2.67337 2.07121 2.67339 2.07117 2.07102 2.85156 2.09989 2.09272 2.09264 2.08211 2.11127 2.10760 2.10689 2.06815 2.06681 1.84369 1.84362 1.92340 1.92307 1.84958 2.10998 2.08167 2.09153 2.11008 2.08151 2.09158 2.09509 2.09312 2.09496 2.09499 2.09322 2.09497 2.08805 2.09747 2.09766 2.11115 2.14743 2.02461 1.92793 1.92836 1.92861 1.86237 1.90741 1.90787 0.00624 -2.15798 2.16996 -3.14137 -0.00066 -1.55209 0.57221 2.60718 1.55366 -2.60522 -0.57025 3.11438 -0.03158 0.00785 -3.13811 -3.11429 0.03101 -0.00775 3.13755 -0.00332 3.13365 -3.14051 -0.00355 0.00310 -3.13412 3.14097 0.00374 -0.00150 3.13686 -3.13846 -0.00010 0.00160 -3.13675 3.13882 0.00047 2.10918 -2.11737 -0.00366 -1.03158 1.02506 3.13876 0.00015 0.00003 -0.00012 0.00005 0.00006 0.00005 0.00005 0.00015 -0.00009 0.00015 -0.00008 0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00030 -0.00018 0.00000 0.00001 -0.00009 -0.00061 0.00000 0.00000 0.00000 -0.00035 -0.00004 -0.00004 0.00026 0.00026 -0.00008 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00004 -0.00003 0.00002 0.00001 -0.00002 0.00011 -0.00009 0.00018 0.00018 -0.00002 -0.00009 -0.00012 -0.00014 0.00000 -0.00006 0.00007 -0.00001 0.00001 0.00000 -0.00011 0.00010 0.00000 -0.00011 0.00010 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00007 0.00001 -0.00006 0.00005 -0.00001 -0.00035 -0.00017 0.00002 0.00002 0.00002 -0.00004 -0.00004 -0.00002 0.00005 -0.00002 0.00005 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00014 0.00016 0.00001 0.00001 0.00009 -0.00062 -0.00001 -0.00001 0.00001 -0.00020 0.00002 0.00000 0.00003 0.00002 0.00017 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00004 0.00003 -0.00002 -0.00002 -0.00005 -0.00016 0.00020 -0.00020 -0.00019 0.00007 0.00005 0.00014 0.00015 0.00005 0.00014 -0.00005 -0.00006 -0.00003 0.00021 0.00010 0.00034 -0.00005 -0.00016 0.00007 -0.00011 -0.00019 0.00015 0.00007 0.00010 0.00019 -0.00016 -0.00007 -0.00012 -0.00006 -0.00003 0.00003 0.00013 0.00006 0.00004 -0.00003 0.00008 0.00004 0.00002 -0.00002 -0.00009 -0.00004 -0.00002 0.00003 0.00006 -0.00013 -0.00003 0.00003 -0.00016 -0.00006 0.00182 0.00053 -0.00067 0.00002 0.00004 0.00009 0.00008 0.00015 -0.00025 0.00014 -0.00025 -0.00011 -0.00013 -0.00010 -0.00013 -0.00015 0.00082 -0.00074 -0.00003 -0.00001 -0.00047 -0.00160 0.00005 0.00008 -0.00013 -0.00126 -0.00114 -0.00113 0.00149 0.00152 0.00054 0.00001 -0.00007 0.00007 0.00000 -0.00007 0.00007 0.00015 0.00002 -0.00017 0.00015 0.00003 -0.00018 -0.00019 0.00009 0.00009 -0.00040 0.00061 -0.00021 0.00116 0.00114 -0.00057 -0.00036 -0.00063 -0.00076 0.00037 0.00023 0.00057 -0.00053 0.00050 -0.00077 -0.00201 0.00043 -0.00052 -0.00177 0.00068 0.00063 0.00073 0.00038 0.00048 -0.00068 -0.00062 -0.00043 -0.00037 0.00008 -0.00012 -0.00002 -0.00023 0.00001 0.00021 -0.00005 0.00015 -0.00051 -0.00004 -0.00031 0.00017 0.00047 0.00000 0.00027 -0.00020 0.00086 0.00184 0.00126 -0.00010 0.00088 0.00030 0.00146 0.00036 -0.00065 0.00005 0.00007 0.00005 0.00004 0.00013 -0.00020 0.00012 -0.00020 -0.00007 -0.00010 -0.00007 -0.00010 -0.00012 0.00068 -0.00058 -0.00002 0.00000 -0.00038 -0.00222 0.00005 0.00007 -0.00012 -0.00146 -0.00112 -0.00112 0.00152 0.00154 0.00070 0.00001 -0.00006 0.00005 0.00000 -0.00006 0.00005 0.00013 0.00001 -0.00014 0.00013 0.00002 -0.00015 -0.00015 0.00008 0.00008 -0.00045 0.00046 -0.00001 0.00096 0.00095 -0.00050 -0.00032 -0.00049 -0.00061 0.00043 0.00037 0.00051 -0.00059 0.00047 -0.00056 -0.00191 0.00077 -0.00058 -0.00193 0.00076 0.00053 0.00054 0.00054 0.00055 -0.00057 -0.00043 -0.00059 -0.00044 -0.00003 -0.00018 -0.00005 -0.00020 0.00013 0.00027 -0.00001 0.00012 -0.00043 0.00000 -0.00028 0.00014 0.00038 -0.00004 0.00025 -0.00018 0.00092 0.00171 0.00123 -0.00007 0.00072 0.00024 2.82826 2.45931 2.87800 2.68133 2.68125 2.09274 2.09277 2.67068 2.07402 2.67070 2.07403 2.67330 2.07110 2.67332 2.07107 2.07089 2.85224 2.09930 2.09270 2.09264 2.08173 2.10905 2.10765 2.10696 2.06803 2.06535 1.84257 1.84250 1.92491 1.92461 1.85029 2.10998 2.08161 2.09159 2.11009 2.08146 2.09163 2.09522 2.09313 2.09482 2.09512 2.09324 2.09482 2.08789 2.09755 2.09774 2.11070 2.14788 2.02460 1.92889 1.92931 1.92810 1.86206 1.90692 1.90725 0.00667 -2.15761 2.17048 3.14123 -0.00019 -1.55265 0.57030 2.60795 1.55309 -2.60715 -0.56950 3.11491 -0.03104 0.00839 -3.13756 -3.11487 0.03058 -0.00833 3.13711 -0.00335 3.13346 -3.14056 -0.00375 0.00324 -3.13385 3.14095 0.00386 -0.00193 3.13685 -3.13874 0.00004 0.00198 -3.13679 3.13907 0.00029 2.11010 -2.11566 -0.00243 -1.03166 1.02577 3.13900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000606 0.000106 0.008076 0.002629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.545220e-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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 10 3 9 3 4 5 11 12 6 13 7 14 8 15 8 16 17 10 18 19 20 21 1.4959 1.3012 1.5233 1.4189 1.4188 1.1074 1.1074 1.4132 1.0976 1.4132 1.0976 1.4147 1.096 1.4147 1.096 1.0959 1.509 1.1112 1.1074 1.1074 1.1018 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 3 3 4 1 1 1 2 2 11 2 2 6 2 2 7 4 4 8 5 5 8 6 6 7 1 1 10 9 9 9 19 19 20 1 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 10 10 10 9 4 5 5 2 11 12 11 12 12 6 13 13 7 14 14 8 15 15 8 16 16 7 17 17 10 18 18 19 20 21 20 21 21 120.967 120.7568 120.7161 118.4962 118.4195 105.6357 105.6315 110.2027 110.1838 105.9732 120.8927 119.2707 119.8361 120.8989 119.262 119.8388 120.0401 119.9268 120.0326 120.0342 119.9327 120.0327 119.6364 120.1762 120.1872 120.9599 123.0385 116.0016 110.4625 110.4867 110.5009 106.7062 109.2866 109.3129 -DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 9 9 9 3 3 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 13 13 2 2 14 14 4 4 15 15 5 5 16 16 1 1 1 18 18 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 3 3 3 9 9 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 2 11 12 10 18 1 11 12 1 11 12 6 13 6 13 7 14 7 14 8 15 8 15 8 16 8 16 7 17 7 17 6 17 6 17 19 20 21 19 20 0.3577 -123.6432 124.3297 180.0129 -0.0381 -88.9281 32.7853 149.3806 89.0182 -149.2684 -32.6731 178.441 -1.8095 0.4499 -179.8006 -178.4358 1.7767 -0.4438 179.7686 -0.19 179.5448 -179.9381 -0.2033 0.1778 -179.5718 179.9641 0.2145 -0.0857 179.7286 -179.8202 -0.0059 0.0918 -179.7226 179.8411 0.0268 120.8472 -121.3161 -0.2099 -59.1053 58.7314 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:10,9,8,6,7,4,5,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.2/rA:21N2C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s1;s9;s3;s3;s4;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.545024 0.000000 1.470217 1.510527 0.000000 3.392700 1.402336 2.525330 0.000000 3.393129 1.402319 2.525275 2.424794 0.000000 4.640061 2.425793 3.810171 1.397590 2.796905 0.000000 4.640403 2.425807 3.810165 2.796906 1.397630 2.420563 0.000000 5.154321 2.803231 4.313757 2.423577 2.423575 1.398617 1.398574 0.000000 1.289950 2.864415 2.420337 3.508835 3.509117 4.528602 4.528841 4.962998 0.000000 2.402299 4.362948 3.789914 4.921075 4.921398 5.878971 5.879260 6.305971 1.498844 0.000000 2.084313 2.171153 1.118470 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-0.00028 -0.12991 0.03066 0.00023 -0.00519 -0.05254 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.15982 0.83032 0.89415 0.71407 1.04650 0.84958 1.00875 0.18499 0.24510 0.04547 1.17437 0.81395 0.75709 0.37594 0.85680 0.91591 0.82779 -0.00407 -0.18549 0.05808 1.17428 0.81415 0.73081 0.71178 0.81559 0.94679 0.89778 0.11394 0.26006 0.15377 1.17437 0.81403 0.75367 0.52623 0.86914 0.93310 0.82515 0.11516 0.19787 0.16645 1.17437 0.81403 0.75367 0.52624 0.87127 0.92433 0.83177 0.13273 0.12805 0.21889 1.17439 0.81412 0.75598 0.51051 0.86828 0.92615 0.82604 0.10852 0.05592 0.19400 1.17439 0.81412 0.75598 0.51048 0.86600 0.93549 0.81897 0.08838 0.13506 0.13494 1.17439 0.81415 0.75535 0.52214 0.87948 0.91265 0.82919 0.17971 -0.01387 0.18894 1.17450 0.81428 0.77808 0.45847 0.93608 0.73485 0.88850 0.10530 0.20521 0.07486 1.17420 0.81431 0.72936 0.69230 0.88589 0.92127 0.93331 0.14093 0.20342 0.21946 0.50721 0.26792 0.50721 0.26789 0.51927 0.23905 0.51928 0.23905 0.51957 0.25002 0.51957 0.25006 0.51946 0.24806 0.51374 0.27045 0.50917 0.26945 0.50924 0.26962 0.50698 0.24471 -0.9880 -0.4568 -1.2702 1.6728 -61.2051 -55.3359 -59.8751 -0.9156 -1.6694 -1.6164 -2.3997 3.4695 -1.0697 -0.9156 -1.6694 -1.6164 -45.3232 -3.0812 -17.2283 -18.9191 -9.5067 -36.6507 -14.3606 -0.2317 -5.8686 -0.8722 -1658.6109 -310.0446 -353.6438 -61.8230 -54.2127 -51.4211 -10.5330 -39.8416 -9.8935 -327.8440 -350.1722 -111.9008 -9.4521 -9.6434 -23.6029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:10,9,8,6,7,4,5,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.2/rA:21N2C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s1;s9;s3;s3;s4;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.593664 0.000000 1.495877 1.523312 0.000000 3.453125 1.418874 2.558188 0.000000 3.453252 1.418819 2.557625 2.438683 0.000000 4.712657 2.463601 3.860665 1.413194 2.821596 0.000000 4.712760 2.463646 3.860346 2.821709 1.413213 2.445818 0.000000 5.234457 2.849902 4.372908 2.449513 2.449463 1.414688 1.414697 0.000000 1.301221 2.899069 2.435962 3.545690 3.551368 4.572811 4.577205 5.014290 0.000000 2.447533 4.405088 3.840007 4.955273 4.959576 5.902151 5.905730 6.328409 1.508981 0.000000 2.087327 2.170704 1.107405 2.712955 3.415633 4.102684 4.599088 4.875668 3.125905 4.414078 0.000000 2.087285 2.170479 1.107425 3.416232 2.711328 4.599136 4.101299 4.874962 3.129649 4.416588 1.768530 0.000000 3.497852 2.177369 2.757293 1.097630 3.433553 2.178390 3.919338 3.442959 3.691016 4.985258 2.510820 3.738827 0.000000 3.497737 2.177228 2.756226 3.433506 1.097635 3.919230 2.178439 3.442952 3.700266 4.992369 3.737401 2.508248 4.340182 0.000000 5.520437 3.453384 4.735067 2.178048 3.917618 1.096036 3.440411 2.180531 5.331014 6.565195 4.805603 5.547734 2.506095 5.015252 0.000000 5.520499 3.453427 4.734590 3.917715 2.178115 3.440394 1.096018 2.180524 5.337545 6.570704 5.547397 4.803857 5.015344 2.506251 4.348277 0.000000 6.299995 3.945826 5.468840 3.443450 3.443497 2.181989 2.182114 1.095936 5.994502 7.235867 5.951449 5.950718 4.348921 4.349063 2.514130 2.514312 0.000000 2.122409 2.525193 2.699682 2.986125 2.997800 3.757058 3.766337 4.096643 1.111212 2.232045 3.466446 3.472573 3.343020 3.361103 4.517021 4.530537 5.013829 0.000000 3.176593 4.876860 4.472573 5.536370 5.135024 6.331065 5.982160 6.534287 2.161434 1.107418 5.213805 4.905759 5.741820 5.033940 7.050582 6.486113 7.372087 2.586477 0.000000 3.179387 4.880163 4.474814 5.133894 5.544453 5.982366 6.339158 6.538812 2.161709 1.107378 4.904821 5.217788 5.028890 5.752103 6.483937 7.060742 7.376770 2.584587 1.776996 0.000000 2.565628 4.947283 4.061004 5.587764 5.590108 6.678124 6.680058 7.166533 2.157675 1.101805 4.498283 4.499715 5.506986 5.510755 7.352621 7.355561 8.128107 3.130169 1.801769 1.802030 0.000000 2.5593704 0.7313934 0.7210117 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3266 LenP2D= 11655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.16D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -403.551770758512 -403.617163044046 -0.065392285534 -403.713246981636 -0.096083937591 -403.709275790221 0.003971191416 -403.721949810102 -0.012674019882 -403.722189054983 -0.000239244881 -403.722207279195 -0.000018224212 -403.722210206063 -0.000002926868 -403.722147923516 0.000062282546 -403.722148058999 -0.000000135483 -403.722148095640 -0.000000036641 -403.722148140428 -0.000000044788 -403.722148147073 -0.000000006645 -403.722148147234 -0.000000000161 -403.722148147281 -0.000000000047 -403.722148147289 -0.000000000008 -403.722148147 16 4.019574104131e+02 -1.890708317210e+03 6.084699585258e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29207273. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.88695433e-01 -1.79733618e-01 -4.99726865e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003395032 0.003134053 0.009630731 0.007752214 0.003926191 0.011229165 -0.004205384 0.003614892 0.012686979 0.000904142 0.004552322 -0.001317641 0.001483216 -0.004328620 0.001409460 -0.004590100 0.008179084 -0.006466145 -0.003273691 -0.010920120 -0.000602872 -0.008355380 -0.002292270 -0.005696699 0.011618274 -0.000639503 -0.004828634 0.009519044 0.000797399 0.000333260 0.000899026 -0.005355230 -0.002574036 0.000303265 0.003072415 -0.005112740 0.002304904 0.004930494 0.000961985 0.002887180 -0.003230438 0.003471906 -0.002527702 0.003469083 -0.002615035 -0.001976055 -0.004611102 -0.000158891 -0.004375366 -0.001154571 -0.002810194 -0.008201853 -0.000311555 0.000738093 -0.000010507 -0.005246140 -0.004712349 -0.000494260 0.001620869 -0.006859924 -0.003055999 0.000792745 0.003293580 0.012686979 0.004994735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -403.725800851567 -403.725815598821 -0.000014747254 -403.725809290351 0.000006308470 -403.725820609483 -0.000011319132 -403.725820892584 -0.000000283101 -403.725820900875 -0.000000008291 -403.725820903193 -0.000000002318 -403.725820903325 -0.000000000132 -403.725820903347 -0.000000000022 -403.725820903341 0.000000000006 -403.725820903 10 4.015706173215e+02 -1.880985001768e+03 6.038383975372e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29206389. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 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 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 -13.989704 -9.933094 -9.922523 -9.914482 -9.909730 -9.909634 -9.909194 -9.907739 -9.907712 -9.888181 -0.834036 -0.776866 -0.700133 -0.676320 -0.661517 -0.607518 -0.548037 -0.536339 -0.487470 -0.459714 -0.428554 -0.417306 -0.410418 -0.378197 -0.376646 -0.372483 -0.353814 -0.341476 -0.333991 -0.319335 -0.306303 -0.300966 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.15988 0.83028 0.89542 0.73819 1.02648 0.84559 1.00885 0.19299 0.24939 0.05513 1.17441 0.81398 0.75548 0.40306 0.84862 0.90685 0.82342 0.00339 -0.18067 0.06352 1.17430 0.81414 0.73222 0.70710 0.80387 0.95202 0.89687 0.11580 0.25489 0.15453 1.17441 0.81406 0.75340 0.54167 0.85950 0.92700 0.81995 0.11855 0.19104 0.16236 1.17441 0.81406 0.75344 0.54160 0.86158 0.91672 0.82810 0.13507 0.12084 0.21615 1.17442 0.81415 0.75563 0.52293 0.85832 0.91906 0.82454 0.11465 0.05500 0.19222 1.17442 0.81415 0.75564 0.52292 0.85587 0.92949 0.81655 0.09612 0.13150 0.13411 1.17442 0.81418 0.75531 0.53555 0.87007 0.90480 0.82616 0.18010 -0.01202 0.18842 1.17453 0.81429 0.77813 0.46377 0.93413 0.72926 0.88017 0.11051 0.20834 0.06141 1.17422 0.81434 0.72832 0.70052 0.88313 0.91742 0.92801 0.14340 0.20304 0.21293 0.51107 0.26107 0.51110 0.26113 0.51552 0.25044 0.51552 0.25051 0.51601 0.25729 0.51601 0.25732 0.51582 0.25588 0.51045 0.28006 0.50528 0.27364 0.50533 0.27375 0.50643 0.24790 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C C C H H H H H H H H H H H -0.002201 0.387931 -0.605743 -0.361934 -0.361964 -0.230927 -0.230784 -0.236995 -0.154527 -0.705329 0.227860 0.227762 0.234038 0.233977 0.226697 0.226667 0.228306 0.209494 0.221079 0.220922 0.245672 0.00000 -4.03673759e-01 -1.87941642e-01 -5.37100383e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0260 -0.4777 -1.3652 1.7733 -61.4192 -55.4057 -59.9789 -0.9296 -1.8254 -1.6385 -2.4846 3.5289 -1.0443 -0.9296 -1.8254 -1.6385 -46.5273 -3.4956 -18.6583 -19.7338 -10.1467 -39.0984 -15.0310 -0.4580 -6.2594 -0.9388 -1685.6316 -315.0431 -369.4864 -64.9404 -61.6219 -53.4243 -11.9920 -46.3076 -12.1435 -332.9517 -355.9733 -115.2087 -9.8220 -11.1090 -25.1647 0 -403.7258209 4.037E-9 1.753E-4 -1.8472332,2.6236308,-0.7763976,-0.6911304,-1.3571483,-1.2181805 C01 [X(C9H11N1)] -0.4036738 -0.1879416 -0.5371004 @ 0.000479213 0.000071917 0.000081824 0.000275371 -0.000006115 -0.000098055 -0.000829308 -0.000043434 0.000019253 0.000127413 0.000182365 0.000058604 0.000152964 -0.000112810 0.000126789 -0.000076908 -0.000030190 -0.000065249 -0.000073645 -0.000020756 -0.000057271 -0.000117302 -0.000025760 -0.000051978 -0.000716282 -0.000045808 0.000151802 -0.000072517 -0.000058561 -0.000164666 0.000191387 0.000053564 0.000034504 0.000193063 0.000015339 0.000054709 -0.000013088 -0.000086349 -0.000020252 -0.000024788 0.000061472 -0.000053561 -0.000005931 -0.000032587 0.000007756 -0.000008908 0.000028057 -0.000002680 0.000030610 0.000005313 0.000025703 0.000201085 0.000031959 0.000033431 0.000148793 0.000019081 0.000007457 0.000161500 0.000020839 0.000013226 -0.000022724 -0.000027537 -0.000101346 122.10300000000001 AuxInfo=1/0/N:10,9,8,6,7,4,5,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.2/rA:21N2C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s1;s9;s3;s3;s4;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000296647 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:10,9,8,6,7,4,5,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.2/rA:21N2C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s1;s9;s3;s3;s4;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13567.inp" -scrdir="/scratch/" chk=000296647-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 000296647 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000849 0.000183 0.022441 0.009502 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.342337e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 471.8501642535 122 284 122 36 36 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 21 21 21 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 0 122.10300000000001 AuxInfo=1/0/N:10,9,8,6,7,4,5,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.2/rA:21N2C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s1;s9;s3;s3;s4;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.593664 0.000000 1.495877 1.523311 0.000000 3.453126 1.418873 2.558188 0.000000 3.453252 1.418820 2.557625 2.438683 0.000000 4.712657 2.463601 3.860665 1.413194 2.821595 0.000000 4.712761 2.463646 3.860346 2.821708 1.413213 2.445818 0.000000 5.234458 2.849903 4.372909 2.449513 2.449464 1.414689 1.414697 0.000000 1.301221 2.899068 2.435961 3.545690 3.551369 4.572810 4.577206 5.014291 0.000000 2.447533 4.405088 3.840007 4.955273 4.959576 5.902151 5.905730 6.328409 1.508982 0.000000 2.087327 2.170704 1.107405 2.712956 3.415633 4.102684 4.599088 4.875669 3.125905 4.414078 0.000000 2.087285 2.170479 1.107425 3.416233 2.711328 4.599136 4.101299 4.874963 3.129649 4.416588 1.768530 0.000000 3.497853 2.177369 2.757294 1.097631 3.433553 2.178390 3.919338 3.442959 3.691016 4.985258 2.510820 3.738828 0.000000 3.497737 2.177229 2.756226 3.433506 1.097635 3.919230 2.178440 3.442953 3.700266 4.992369 3.737401 2.508248 4.340182 0.000000 5.520438 3.453384 4.735067 2.178048 3.917618 1.096036 3.440411 2.180531 5.331014 6.565195 4.805603 5.547734 2.506095 5.015252 0.000000 5.520499 3.453427 4.734590 3.917714 2.178115 3.440394 1.096018 2.180524 5.337545 6.570704 5.547397 4.803857 5.015344 2.506251 4.348277 0.000000 6.299996 3.945826 5.468840 3.443450 3.443497 2.181989 2.182114 1.095935 5.994502 7.235867 5.951449 5.950719 4.348921 4.349063 2.514131 2.514312 0.000000 2.122409 2.525193 2.699682 2.986125 2.997799 3.757057 3.766336 4.096643 1.111213 2.232045 3.466446 3.472573 3.343020 3.361103 4.517021 4.530536 5.013828 0.000000 3.176593 4.876860 4.472573 5.536371 5.135024 6.331065 5.982160 6.534287 2.161434 1.107419 5.213805 4.905759 5.741821 5.033940 7.050582 6.486113 7.372088 2.586477 0.000000 3.179387 4.880163 4.474814 5.133894 5.544453 5.982365 6.339158 6.538813 2.161709 1.107378 4.904821 5.217788 5.028891 5.752103 6.483937 7.060741 7.376770 2.584588 1.776997 0.000000 2.565628 4.947283 4.061003 5.587764 5.590109 6.678124 6.680058 7.166533 2.157675 1.101806 4.498283 4.499714 5.506986 5.510755 7.352621 7.355561 8.128107 3.130169 1.801769 1.802030 0.000000 C9H11N 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 0 122.10300000000001 AuxInfo=1/0/N:10,9,8,6,7,4,5,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.2/rA:21N2C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s1;s9;s3;s3;s4;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 2.5593707 0.7313934 0.7210116 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= 3403 NPrTT= 17263 LenC2= 3266 LenP2D= 11655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.16D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -403.567463523507 -403.628238552614 -0.060775029106 -403.716497380181 -0.088258827567 -403.712244646240 0.004252733941 -403.725420252571 -0.013175606332 -403.725715980123 -0.000295727551 -403.725735833687 -0.000019853564 -403.725739230078 -0.000003396391 -403.725825487075 -0.000086256997 -403.725825621018 -0.000000133943 -403.725825683290 -0.000000062272 -403.725825721180 -0.000000037890 -403.725825727597 -0.000000006417 -403.725825727885 -0.000000000288 -403.725825727894 -0.000000000009 -403.725825727910 -0.000000000016 -403.725825728 16 4.015706137280e+02 -1.880984990871e+03 6.038383871613e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29206593. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29203634. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.69D-15 1.52D-09 XBig12= 1.75D+02 7.55D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.69D-15 1.52D-09 XBig12= 3.56D+01 1.96D+00. 63 vectors produced by pass 2 Test12= 4.69D-15 1.52D-09 XBig12= 1.32D-01 6.90D-02. 63 vectors produced by pass 3 Test12= 4.69D-15 1.52D-09 XBig12= 1.95D-05 7.28D-04. 37 vectors produced by pass 4 Test12= 4.69D-15 1.52D-09 XBig12= 3.29D-09 8.00D-06. 3 vectors produced by pass 5 Test12= 4.69D-15 1.52D-09 XBig12= 2.46D-13 7.37D-08. 2 vectors produced by pass 6 Test12= 4.69D-15 1.52D-09 XBig12= 1.89D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 294 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.327 12.144 85.714 -0.360 0.335 93.599 189.446 43.281 165.606 -1.257 0.969 187.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT584.400S 2018-04-22T10:41:24.000+02:00 -13.98972 -9.93311 -9.92253 -9.91447 -9.90973 -9.90963 -9.90919 -9.90773 -9.90770 -9.88818 -0.83404 -0.77686 -0.70013 -0.67632 -0.66152 -0.60752 -0.54803 -0.53634 -0.48747 -0.45971 -0.42856 -0.41730 -0.41042 -0.37820 -0.37665 -0.37248 -0.35381 -0.34148 -0.33399 -0.31933 -0.30630 -0.30096 -0.24820 -0.22829 -0.22619 -0.19116 -0.04316 -0.04160 -0.03298 0.08452 0.09525 0.10562 0.11769 0.12726 0.13003 0.13551 0.15014 0.15189 0.15788 0.16461 0.17252 0.17955 0.18803 0.18982 0.21753 0.23601 0.24938 0.26715 0.26894 0.28512 0.28710 0.28735 0.29354 0.31131 0.32236 0.32501 0.34556 0.34631 0.36594 0.36692 0.38735 0.39000 0.40395 0.42686 0.43210 0.43976 0.45823 0.46939 0.48827 0.51416 0.51484 0.55358 0.60325 0.61122 0.62194 0.64397 0.65562 0.66281 0.68336 0.71881 0.74838 0.75369 0.83031 0.90003 0.91206 0.91562 0.93268 0.96805 0.99012 1.02078 1.06641 1.09110 1.09592 1.09976 1.12359 1.15454 1.21144 1.23108 1.30304 1.30699 1.46232 1.48839 22.31827 22.44149 22.53051 22.54843 22.61749 22.63740 22.65672 22.66529 22.77339 31.50687 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 N C C C C C C C C C H H H H H H H H H H H -0.002082 0.388063 -0.605883 -0.361897 -0.361945 -0.230944 -0.230833 -0.236971 -0.154735 -0.705296 0.227880 0.227771 0.234017 0.233953 0.226692 0.226688 0.228290 0.209573 0.221078 0.220917 0.245664 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.002082 0.388063 -0.150232 -0.127880 -0.127992 -0.004252 -0.004145 -0.008680 0.054838 -0.017637 0.00000 -4.50911022e-01 -5.32200550e-01 1.09723990e-02 1.19327322e+02 1.21436229e+01 8.57136139e+01 -3.60237146e-01 3.35198205e-01 9.35990125e+01 -14.4975 -7.1311 -0.0009 -0.0002 0.0003 11.3293 36.6861 75.6023 108.9330 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 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