Gaussian 09 GINC-KIMIK2067 CBGUSER 000253221 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.11179999999996 0 1 AuxInfo=1/0/N:12,13,9,8,11,6,10,7,2,4,5,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1/rA:25O1NNN2N2C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s3;s2;s2s3s4;s6;s6;s1s4s8;s5;s11;s11;s2;s8;s9;s9;s9;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21580.inp" -scrdir="/scratch/" chk=000253221.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253221 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 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 6 6 8 8 9 9 9 11 11 12 12 12 13 13 13 10 6 7 14 5 7 19 7 10 11 8 9 10 15 16 17 18 12 13 20 21 22 23 24 25 1.2078 1.4162 1.4505 1.0138 1.3768 1.415 1.021 1.3071 1.4421 1.3044 1.3542 1.4914 1.4743 1.0874 1.1002 1.1035 1.1002 1.4988 1.5002 1.1057 1.0983 1.0983 1.0983 1.0984 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 7 7 3 2 2 8 2 2 3 6 6 10 6 6 6 16 16 17 1 1 4 5 5 12 11 11 11 20 20 21 11 11 11 23 23 24 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 14 14 7 19 19 10 11 8 9 9 3 4 4 10 15 15 16 17 18 17 18 18 4 8 8 12 13 13 20 21 22 21 22 22 23 24 25 24 25 25 118.1335 119.4103 122.4562 118.0116 122.1735 119.8145 121.9902 120.9443 119.8744 115.4428 124.6827 111.8071 122.3115 125.8813 122.2523 122.3862 115.3614 112.2616 111.3699 112.2616 106.2732 108.03 106.2732 119.5225 125.0395 115.438 115.3761 127.498 117.1259 112.044 111.0816 111.0735 106.9654 106.9571 108.5104 111.7799 111.7771 111.8857 108.5926 106.2441 106.2414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 14 14 6 6 14 14 7 19 5 5 19 19 10 10 7 7 3 3 2 2 9 9 2 2 2 8 8 8 6 6 15 15 5 5 5 13 13 13 5 5 5 12 12 12 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 6 6 6 6 7 7 7 7 5 5 7 7 7 7 7 7 10 10 11 11 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 8 9 8 9 3 4 3 4 11 11 2 4 2 4 2 3 1 8 12 13 10 15 10 15 16 17 18 16 17 18 1 4 1 4 20 21 22 20 21 22 23 24 25 23 24 25 -0.0155 179.9871 -179.9866 0.016 -179.9548 0.0115 0.0154 179.9817 179.976 0.1971 -179.8501 0.185 -0.0658 179.9693 0.0014 179.9628 179.9935 -0.0096 179.9587 -0.0202 0.0073 -179.9951 -179.9956 0.0021 -60.9697 179.9972 60.9643 119.033 0.0 -119.0329 -179.998 0.0052 0.0042 -179.9926 0.089 119.659 -119.4649 -179.9298 -60.3598 60.5163 -61.0203 60.942 179.9582 119.0011 -119.0366 -0.0204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 150 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 25 25 25 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= 26874 LenC2= 4764 LenP2D= 16049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.24D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00763 0.00782 0.00879 0.01095 0.01160 0.01232 0.01491 0.01507 0.01530 0.01598 0.01601 0.01788 0.01937 0.02204 0.02957 0.05094 0.06864 0.07135 0.07243 0.07258 0.07327 0.07388 0.09404 0.15005 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16012 0.16109 0.16261 0.16351 0.22341 0.23589 0.23867 0.24196 0.25000 0.25001 0.25007 0.25654 0.30574 0.32513 0.32906 0.33142 0.33297 0.33408 0.33633 0.33656 0.33674 0.33865 0.33866 0.33871 0.33946 0.34971 0.35228 0.36268 0.37772 0.41849 0.43554 0.44574 0.45446 0.49644 0.53240 0.59526 0.73160 0.89494 RFO step: Lambda=-4.76248251D-06. 1 2 3 0.00230779 0.00000572 0.00000000 0.00000482 0.00000105 0.00000105 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 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 2.39260 2.65714 2.66744 1.93139 2.62938 2.64947 1.94395 2.48410 2.70957 2.48994 2.59700 2.85138 2.79855 2.06414 2.09205 2.07976 2.09207 2.85434 2.87964 2.08033 2.09304 2.09304 2.09679 2.09679 2.08041 2.09008 2.07554 2.11756 2.09717 2.11363 2.07239 2.08846 2.05495 2.06436 2.02732 2.19150 1.97241 2.16432 2.14646 2.12075 2.10548 2.05696 1.94534 1.92187 1.94542 1.88316 1.88250 1.88318 2.11016 2.13456 2.03839 2.02958 2.18144 2.07217 1.91886 1.93753 1.93755 1.90050 1.90049 1.86764 1.95148 1.95150 1.93020 1.88120 1.87286 1.87286 -0.00146 3.13972 -3.14158 -0.00041 -3.13966 0.00184 0.00043 -3.14125 -3.14139 0.00012 -3.14131 0.00037 0.00036 -3.14114 0.00134 -3.14035 -3.13428 -0.00450 -3.14146 0.00005 -0.00191 3.14041 3.14014 -0.00073 -1.05202 -3.14138 1.05239 2.08912 -0.00023 -2.08965 3.13447 0.00488 -0.00783 -3.13742 0.00003 2.10406 -2.10400 -3.14148 -1.03745 1.03767 -1.05605 1.05522 3.14119 2.08545 -2.08646 -0.00050 -0.00036 0.00000 -0.00007 0.00004 -0.00020 -0.00002 0.00010 -0.00037 0.00014 -0.00029 -0.00003 -0.00002 0.00016 0.00006 0.00005 0.00003 0.00003 -0.00003 0.00008 0.00003 0.00002 0.00002 0.00006 0.00006 0.00005 0.00001 -0.00003 0.00002 0.00006 -0.00002 -0.00003 0.00008 -0.00062 -0.00001 -0.00007 0.00008 -0.00013 0.00006 0.00007 -0.00001 0.00007 -0.00005 0.00002 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00008 0.00005 -0.00012 0.00007 -0.00013 0.00006 0.00000 -0.00004 -0.00004 0.00002 0.00002 0.00004 0.00002 0.00002 0.00002 -0.00005 -0.00001 -0.00001 0.00005 0.00007 -0.00001 0.00001 -0.00006 -0.00007 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 -0.00011 -0.00012 -0.00039 0.00028 0.00000 0.00000 0.00015 0.00010 0.00012 0.00008 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00038 -0.00031 0.00042 -0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00016 -0.00082 -0.00010 0.00010 -0.00033 0.00020 0.00016 -0.00058 0.00096 0.00025 0.00065 0.00046 -0.00050 0.00002 0.00007 -0.00019 0.00006 0.00001 0.00059 -0.00013 0.00006 0.00006 0.00018 0.00017 -0.00004 -0.00014 0.00024 -0.00010 0.00023 -0.00016 -0.00008 0.00012 -0.00033 0.00028 0.00047 -0.00075 -0.00035 0.00019 0.00017 -0.00004 -0.00088 0.00091 -0.00029 -0.00030 -0.00038 0.00054 -0.00003 0.00053 -0.00027 0.00071 -0.00040 0.00016 -0.00042 0.00026 -0.00029 -0.00015 -0.00016 0.00052 0.00050 -0.00038 -0.00010 -0.00011 -0.00024 -0.00022 0.00034 0.00036 0.00128 0.00169 -0.00025 0.00015 -0.00171 -0.00160 -0.00013 -0.00002 0.00004 0.00007 0.00026 0.00015 0.00023 0.00012 -0.00121 -0.00109 -0.00669 0.00399 -0.00003 0.00001 0.00167 0.00106 0.00122 0.00061 0.00008 -0.00022 -0.00043 0.00052 0.00023 0.00001 0.00655 -0.00429 0.00714 -0.00370 0.00010 0.00045 -0.00023 0.00006 0.00042 -0.00026 0.00013 -0.00030 -0.00008 0.00017 -0.00026 -0.00004 -0.00066 0.00072 0.00029 -0.00006 0.00004 -0.00011 -0.00004 -0.00001 -0.00045 -0.00053 -0.00071 -0.00052 0.00076 0.00011 0.00001 0.00028 0.00001 -0.00012 -0.00046 0.00022 -0.00002 -0.00003 -0.00008 -0.00008 0.00013 0.00007 -0.00030 0.00023 -0.00003 0.00014 -0.00011 0.00018 -0.00084 -0.00018 -0.00060 0.00078 -0.00002 -0.00018 0.00020 0.00014 0.00105 -0.00118 0.00029 0.00049 0.00029 -0.00060 0.00008 -0.00061 0.00037 -0.00033 -0.00003 0.00005 0.00014 -0.00020 0.00031 0.00001 0.00001 -0.00048 -0.00046 0.00059 0.00017 0.00017 0.00040 -0.00005 -0.00037 -0.00038 0.00015 0.00019 -0.00003 0.00002 -0.00010 -0.00023 0.00008 -0.00005 0.00005 -0.00004 -0.00004 0.00009 0.00005 0.00018 -0.00007 -0.00021 -0.00074 0.00041 0.00002 0.00001 0.00021 0.00012 0.00016 0.00007 -0.00027 -0.00002 0.00023 -0.00022 0.00003 0.00028 0.00068 -0.00049 0.00077 -0.00040 -0.00008 -0.00047 0.00028 -0.00007 -0.00046 0.00029 -0.00001 0.00017 0.00008 -0.00002 0.00016 0.00007 -0.00050 -0.00010 0.00018 0.00004 -0.00029 0.00008 0.00012 -0.00059 0.00052 -0.00028 -0.00006 -0.00007 0.00026 0.00013 0.00007 0.00008 0.00006 -0.00011 0.00012 0.00009 0.00004 0.00004 0.00010 0.00010 0.00009 -0.00007 -0.00007 0.00014 0.00020 -0.00002 -0.00018 0.00031 -0.00117 0.00010 -0.00013 0.00003 -0.00037 0.00000 0.00037 0.00010 0.00017 -0.00027 0.00000 0.00019 -0.00010 -0.00006 0.00005 -0.00008 0.00011 0.00038 -0.00043 0.00021 -0.00028 0.00006 0.00002 -0.00014 -0.00014 0.00003 0.00003 0.00021 0.00007 0.00006 0.00016 -0.00027 -0.00002 -0.00002 0.00143 0.00188 -0.00028 0.00017 -0.00181 -0.00182 -0.00005 -0.00007 0.00010 0.00004 0.00022 0.00024 0.00028 0.00030 -0.00128 -0.00130 -0.00743 0.00439 -0.00001 0.00002 0.00188 0.00118 0.00138 0.00068 -0.00019 -0.00024 -0.00020 0.00030 0.00025 0.00029 0.00722 -0.00478 0.00791 -0.00410 0.00002 -0.00002 0.00006 -0.00001 -0.00005 0.00003 0.00013 -0.00012 0.00000 0.00015 -0.00009 0.00003 2.39210 2.65705 2.66763 1.93143 2.62909 2.64955 1.94407 2.48351 2.71009 2.48967 2.59694 2.85131 2.79881 2.06427 2.09213 2.07984 2.09213 2.85423 2.87977 2.08042 2.09308 2.09308 2.09688 2.09688 2.08050 2.09001 2.07548 2.11770 2.09737 2.11361 2.07221 2.08876 2.05378 2.06446 2.02719 2.19154 1.97204 2.16433 2.14683 2.12084 2.10565 2.05669 1.94534 1.92206 1.94533 1.88310 1.88254 1.88309 2.11027 2.13495 2.03797 2.02979 2.18116 2.07223 1.91888 1.93739 1.93741 1.90054 1.90052 1.86785 1.95155 1.95157 1.93036 1.88094 1.87284 1.87284 -0.00003 -3.14159 3.14132 -0.00024 -3.14147 0.00002 0.00038 -3.14133 -3.14129 0.00016 -3.14109 0.00061 0.00064 -3.14084 0.00006 3.14153 3.14148 -0.00011 -3.14147 0.00007 -0.00003 3.14159 3.14152 -0.00005 -1.05221 3.14157 1.05219 2.08942 0.00002 -2.08936 -3.14149 0.00010 0.00008 -3.14152 0.00005 2.10404 -2.10394 -3.14149 -1.03750 1.03770 -1.05592 1.05510 3.14119 2.08561 -2.08655 -0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000616 0.000127 0.008454 0.002307 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.968668e-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 6 6 8 8 9 9 9 11 11 12 12 12 13 13 13 10 6 7 14 5 7 19 7 10 11 8 9 10 15 16 17 18 12 13 20 21 22 23 24 25 1.2661 1.4061 1.4116 1.0221 1.3914 1.402 1.0287 1.3145 1.4338 1.3176 1.3743 1.5089 1.4809 1.0923 1.1071 1.1006 1.1071 1.5105 1.5238 1.1009 1.1076 1.1076 1.1096 1.1096 1.1009 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 6 7 5 5 7 7 3 2 2 8 2 2 3 6 6 10 6 6 6 16 16 17 1 1 4 5 5 12 11 11 11 20 20 21 11 11 11 23 23 24 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 14 14 7 19 19 10 11 8 9 9 3 4 4 10 15 15 16 17 18 17 18 18 4 8 8 12 13 13 20 21 22 21 22 22 23 24 25 24 25 25 119.7526 118.9199 121.3274 120.1592 121.1018 118.739 119.6598 117.7399 118.2792 116.1569 125.5639 113.0107 124.0064 122.9828 121.5099 120.635 117.8551 111.4599 110.1151 111.4646 107.8974 107.8591 107.8981 120.9035 122.3014 116.7914 116.2863 124.9873 118.7265 109.9425 111.0125 111.0137 108.8908 108.8901 107.0081 111.8116 111.8129 110.5921 107.7849 107.3071 107.307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 7 7 14 14 6 6 14 14 7 19 5 5 19 19 10 10 7 7 3 3 2 2 9 9 2 2 2 8 8 8 6 6 15 15 5 5 5 13 13 13 5 5 5 12 12 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 6 6 6 6 7 7 7 7 5 5 7 7 7 7 7 7 10 10 11 11 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 8 9 8 9 3 4 3 4 11 11 2 4 2 4 2 3 1 8 12 13 10 15 10 15 16 17 18 16 17 18 1 4 1 4 20 21 22 20 21 22 23 24 25 23 24 -0.0835 -180.1073 180.0005 -0.0233 -179.8893 0.1055 0.0247 -179.9806 -179.9884 0.007 -179.9839 0.0213 0.0206 -179.9742 0.0768 180.0711 180.4192 -0.2581 -179.9924 0.0026 -0.1095 179.932 179.9167 -0.0418 -60.2764 180.0124 60.2973 119.6979 -0.0133 -119.7284 -180.4081 0.2794 -0.4485 -179.7609 0.0017 120.5538 -120.5503 -179.9937 -59.4415 59.4544 -60.5072 60.4599 179.9767 119.4877 -119.5452 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0004|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11179999999996 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0.49702 0.75319 0.65813 -0.06876 1.22769 0.00877 -0.66388 -0.13604 -1.00965 -0.93566 0.22600 -0.00549 -0.99783 0.97072 -0.73312 -0.07172 -1.17920 -0.31530 0.51370 0.34332 0.21624 -0.24278 0.02536 0.00087 0.02829 -0.06650 -0.00629 -0.10040 0.00134 -0.09485 -0.00492 0.02081 -0.02827 0.01222 0.00760 0.00153 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13244 0.85923 0.97420 0.82612 1.31444 1.09736 0.99989 0.41403 0.21104 0.35419 1.15913 0.83119 0.82086 0.75209 0.96960 0.96816 1.17726 0.14013 0.17708 0.49017 1.15912 0.83118 0.82438 0.72716 0.93557 0.95021 1.22119 0.14419 0.14054 0.49118 1.15968 0.83040 0.88373 0.70464 1.03146 1.02425 0.89973 0.09339 0.05201 0.29694 1.15990 0.83009 0.90767 0.74513 0.91357 1.08253 0.88155 -0.05255 0.18811 0.26169 1.17445 0.81409 0.77136 0.25497 0.80498 0.96270 0.78329 -0.16493 -0.05925 0.20074 1.17444 0.81446 0.78278 0.17694 0.82922 0.87536 0.81576 0.03174 0.13753 0.17761 1.17429 0.81411 0.74824 0.53182 0.93893 0.90197 0.81619 0.25258 0.01835 0.25980 1.17415 0.81431 0.72307 0.72463 0.91992 0.90090 0.93339 0.22227 0.18943 0.20974 1.17447 0.81408 0.79296 0.25774 0.86555 0.90308 0.75653 0.14954 0.09620 0.17662 1.17438 0.81429 0.76921 0.31023 0.87513 0.90337 0.78409 -0.04711 0.04878 0.21596 1.17419 0.81430 0.72771 0.70771 0.91306 0.90549 0.92149 0.20529 0.20066 0.20075 1.17416 0.81434 0.72534 0.69745 0.93271 0.89515 0.92616 0.27138 0.15378 0.20641 0.49926 0.20957 0.51162 0.23684 0.50837 0.25158 0.50674 0.23370 0.50837 0.25157 0.49924 0.22363 0.50451 0.22407 0.51090 0.26397 0.51087 0.26389 0.50883 0.25435 0.50881 0.25429 0.50860 0.23027 2.6176 10.1454 0.0069 10.4776 -59.0296 -80.7239 -78.3881 -9.1269 0.0052 -0.0103 13.6843 -8.0101 -5.6742 -9.1269 0.0052 -0.0103 14.7077 37.7625 0.1571 15.9841 32.2653 0.0769 -4.1112 -7.7879 0.0872 0.0366 -3176.1924 -988.7292 -96.9198 -45.9338 -0.4618 -79.5152 -0.4637 -0.6294 -0.3374 -768.6021 -621.3060 -165.5652 -0.1818 -0.3157 10.4262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11179999999996 AuxInfo=1/0/N:12,13,9,8,11,6,10,7,2,4,5,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1/rA:25O1NNN2N2C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s3;s2;s2s3s4;s6;s6;s1s4s8;s5;s11;s11;s2;s8;s9;s9;s9;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.080623 0.000000 4.735822 2.346362 0.000000 2.350256 2.407486 2.387534 0.000000 5.034853 3.646802 1.391407 2.818487 0.000000 3.646323 1.406099 3.656225 2.847549 4.848833 0.000000 3.527734 1.411550 1.402037 1.314527 2.421138 2.437110 0.000000 2.408341 2.386781 4.152705 2.482598 5.077681 1.374272 2.757719 0.000000 4.970651 2.474755 4.813837 4.350598 6.118951 1.508884 3.786574 2.564650 0.000000 1.266110 2.814545 3.692624 1.433843 4.252091 2.491817 2.376824 1.480929 3.918657 0.000000 6.343642 4.662794 2.319231 4.133387 1.317621 5.967563 3.605016 6.331282 7.120704 5.566046 0.000000 7.013969 6.022062 3.691206 5.047973 2.404233 7.252507 4.824584 7.431992 8.496463 6.455632 1.510451 0.000000 7.431116 4.928643 2.839076 5.106144 2.522062 6.326811 4.240023 6.977562 7.231106 6.488726 1.523842 2.610761 0.000000 5.102485 1.022050 2.525738 3.320367 3.916381 2.100387 2.130079 3.307599 2.606381 3.836448 4.703119 6.162675 4.643152 0.000000 2.669920 3.389516 5.244987 3.464075 6.145846 2.147456 3.849162 1.092295 2.823139 2.213114 7.411605 8.478374 8.068785 4.229830 0.000000 5.627815 2.790141 4.990262 4.831998 6.325333 2.173611 4.128587 3.288469 1.107067 4.548130 7.231408 8.644849 7.203466 2.669122 3.587296 0.000000 5.015037 3.399358 5.739291 4.905400 6.984191 2.151780 4.584622 2.687995 1.100559 4.163938 8.058395 9.383793 8.263961 3.676080 2.493733 1.784848 0.000000 5.629885 2.790363 4.992122 4.833023 6.327421 2.173675 4.129768 3.288689 1.107074 4.547584 7.233853 8.647339 7.206103 2.669199 3.587958 1.789676 1.784862 0.000000 5.606177 2.480452 1.028696 3.292804 2.114940 3.885713 2.100206 4.667567 4.778367 4.477030 2.552093 4.053589 2.463039 2.222421 5.742629 4.819071 5.802033 4.821075 0.000000 6.394747 6.072993 3.864686 4.678670 2.473790 7.173318 4.748468 7.147363 8.524666 6.011510 2.151197 1.100864 3.532420 6.390131 8.141680 8.753964 9.325077 8.756228 4.466837 0.000000 7.722850 6.658387 4.347240 5.771158 3.148362 7.907217 5.511634 8.122441 9.112894 7.167904 2.169786 1.107589 2.901624 6.740059 9.168615 9.318390 10.017554 9.148397 4.607920 1.796716 0.000000 7.720929 6.658520 4.347308 5.770869 3.148354 7.906756 5.511601 8.121719 9.112167 7.167999 2.169801 1.107590 2.901734 6.740438 9.167376 9.145134 10.016509 9.320315 4.608084 1.796709 1.780779 0.000000 7.502296 4.702273 2.880233 5.177623 2.894203 6.088862 4.199695 6.841527 6.882288 6.491906 2.193103 3.353439 1.109572 4.311807 7.917051 6.930397 7.931263 6.697470 2.320712 4.199265 3.411584 3.851396 0.000000 7.499903 4.701657 2.879690 5.176837 2.893948 6.087491 4.199017 6.840015 6.880468 6.491510 2.193120 3.353808 1.109571 4.311486 7.914960 6.693114 7.929115 6.931146 2.320120 4.199580 3.851618 3.412314 1.792873 0.000000 8.409107 6.029167 3.913797 6.114536 3.400430 7.427713 5.315550 8.063081 8.316355 7.519277 2.171211 2.653347 1.100905 5.719630 9.155115 8.262128 9.356407 8.265000 3.559600 3.727088 2.682680 2.682516 1.780432 1.780430 0.000000 1.4719633 0.3920926 0.3114626 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= 149 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 26874 LenC2= 4768 LenP2D= 16071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.29D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -605.098332092359 -604.108621575554 0.989710516805 -605.084149972617 -0.975528397063 -605.445228536051 -0.361078563434 -605.447610683928 -0.002382147876 -605.457271544023 -0.009660860096 -605.458489323761 -0.001217779738 -605.458788857078 -0.000299533317 -605.458902921259 -0.000114064181 -605.458915276747 -0.000012355488 -605.458916305896 -0.000001029149 -605.458871101971 0.000045203925 -605.458871001437 0.000000100534 -605.458871269620 -0.000000268183 -605.458871310714 -0.000000041095 -605.458871315139 -0.000000004425 -605.458871315841 -0.000000000702 -605.458871315874 -0.000000000033 -605.458871315890 -0.000000000016 -605.458871316 19 6.030290862652e+02 -2.921461921156e+03 9.581467140964e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02983428e+00 3.99150196e+00 2.69577526e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.026032224 -0.076949416 -0.000057811 0.001076348 -0.026364512 0.000004641 -0.010590297 -0.010183082 -0.000103844 0.014250001 0.004652199 0.000009070 -0.005788503 -0.008767068 0.000033060 0.015445047 0.017222364 0.000015583 -0.014506054 0.022169015 0.000041021 -0.004111727 -0.019775295 -0.000010494 -0.012758502 0.005814742 -0.000007253 0.028573444 0.071250242 0.000045256 0.004690177 -0.008272603 -0.000016971 -0.000775896 -0.013576584 -0.000061046 0.003848970 0.007957499 0.000052321 0.002280571 0.006287063 0.000000215 -0.004845405 0.003109736 0.000000906 0.002574451 0.002759682 0.003279507 0.001799688 -0.002337125 -0.000000041 0.002578425 0.002763334 -0.003273288 -0.000305840 0.006941932 0.000024490 -0.002699932 0.004247472 0.000014588 0.005661996 0.001937505 -0.003424577 0.005644046 0.001921137 0.003443413 -0.003457854 0.004932868 -0.004634449 -0.003472503 0.004900447 0.004637637 0.000921572 -0.002641553 -0.000011935 0.076949416 0.014770483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -605.468039479593 -605.468093958467 -0.000054478873 -605.468092991018 0.000000967449 -605.468094574969 -0.000001583951 -605.468094701346 -0.000000126377 -605.468094735300 -0.000000033954 -605.468094737928 -0.000000002629 -605.468094738126 -0.000000000198 -605.468094738131 -0.000000000005 -605.468094738137 -0.000000000007 -605.468094738 10 6.026738046453e+02 -2.918100838572e+03 9.566178537518e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -18.707074 -14.072129 -14.068851 -14.038705 -13.978110 -10.025946 -9.978430 -9.978024 -9.955065 -9.925228 -9.922688 -9.904638 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-0.06433 0.18414 0.03374 0.19448 -0.01163 -0.00005 -0.01073 0.01202 0.00085 0.00494 0.00041 0.00851 0.00084 -0.00021 0.00294 -0.00351 -0.00162 -0.00024 -0.00003 -0.00040 0.00021 -0.00034 -0.00027 -0.00008 -0.00002 -0.00029 -0.00045 -0.00009 0.00286 0.00000 0.00117 0.00807 -0.00294 0.00468 0.00793 0.00154 0.00553 0.01391 -0.00525 -0.02027 -0.01326 -0.00424 0.00229 -0.01688 0.01753 0.00588 0.01933 0.00001 0.00002 0.09794 0.08746 -0.00012 0.03913 -0.02023 -0.00003 0.09281 0.00000 -0.06771 0.00736 -0.00008 0.00000 0.04322 -0.01927 0.00022 -0.00003 0.01411 0.00006 0.00006 0.00093 0.32484 -0.64634 -0.05144 -0.34067 -0.00465 0.56395 -0.57133 -0.00604 0.36623 0.67786 0.00165 -0.74222 0.00029 -0.16029 0.45122 -0.27337 0.55786 0.00042 -0.98310 -0.22043 0.00205 -0.00298 0.37556 -0.18452 0.35239 -0.01754 -0.04116 0.99456 -0.82048 -0.00177 -0.77567 -0.23058 -0.02055 0.67733 -0.28143 0.94416 -0.04576 0.01768 0.37224 0.70183 -0.07754 0.01389 -0.64012 0.52839 -0.04000 -0.46865 -0.02117 0.10741 0.34700 -0.03646 0.10557 0.00049 0.01922 -0.37919 0.10008 0.27467 -0.00242 -0.21525 0.15754 -0.31030 0.26362 -0.47174 -0.12582 0.14443 -0.70212 -0.86781 -0.07086 0.40000 0.89061 0.63440 -0.02450 0.00443 1.01366 -0.02511 -0.43103 1.56823 -0.73149 0.00290 0.02643 0.76190 1.01084 -0.78093 -0.26871 -1.40199 -0.33822 0.33641 -0.44642 -0.08437 -0.40292 0.03537 0.00679 0.03257 -0.04419 -0.00721 -0.09912 -0.00075 -0.08200 -0.00568 0.02097 -0.03368 0.01233 0.00850 0.00195 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13254 0.85916 0.97627 0.85606 1.30064 1.06939 0.99758 0.42778 0.24373 0.37229 1.15910 0.83120 0.82255 0.73554 0.98167 0.97320 1.17808 0.12500 0.17231 0.47958 1.15913 0.83117 0.82468 0.72833 0.93898 0.94650 1.21846 0.13847 0.14911 0.49128 1.15971 0.83035 0.88700 0.71583 1.02600 1.01638 0.90276 0.08653 0.05120 0.29462 1.15998 0.83002 0.91220 0.77098 0.89877 1.07181 0.87837 -0.04248 0.19197 0.26293 1.17446 0.81411 0.77002 0.27448 0.79931 0.95729 0.78406 -0.15089 -0.05947 0.20855 1.17438 0.81446 0.78302 0.15406 0.83929 0.88531 0.82041 0.03174 0.14056 0.17599 1.17433 0.81412 0.74963 0.54281 0.93896 0.89202 0.80410 0.24443 0.01494 0.25692 1.17417 0.81433 0.72278 0.72809 0.92131 0.89020 0.92953 0.22435 0.18189 0.20627 1.17453 0.81412 0.79083 0.28372 0.85736 0.88758 0.74698 0.14537 0.08982 0.19181 1.17443 0.81429 0.77048 0.32471 0.87189 0.88901 0.77726 -0.05834 0.04314 0.21980 1.17421 0.81432 0.72685 0.71597 0.90358 0.90856 0.91804 0.19531 0.20328 0.20206 1.17419 0.81434 0.72334 0.71448 0.93415 0.88250 0.91828 0.28347 0.14912 0.20285 0.49563 0.20773 0.50921 0.24109 0.50582 0.25704 0.50747 0.23252 0.50580 0.25700 0.49705 0.22194 0.50563 0.22355 0.50689 0.26827 0.50689 0.26825 0.50490 0.26127 0.50490 0.26129 0.50821 0.23294 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N N C C C C C C C C H H H H H H H H H H H H -0.235437 -0.458222 -0.426098 0.029627 0.065464 0.428080 0.180777 -0.432268 -0.792929 0.017879 0.173327 -0.762182 -0.796730 0.296639 0.249697 0.237142 0.260016 0.237196 0.281006 0.270812 0.224842 0.224861 0.233833 0.233816 0.258855 0.00000 1.24691698e+00 4.22760364e+00 2.67582843e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1693 10.7455 0.0068 11.2031 -59.9599 -82.6158 -78.6708 -10.7800 0.0110 -0.0008 13.7889 -8.8670 -4.9220 -10.7800 0.0110 -0.0008 24.6541 46.4745 0.3417 19.9994 37.3130 0.1676 -3.6507 -5.5440 0.1192 -0.0023 -3134.4063 -1024.5684 -97.7375 -61.4299 -0.7852 -87.9206 -0.5558 -0.8227 -0.4090 -783.3706 -618.9076 -169.7532 -0.1325 -0.2820 11.1380 0 -605.4680947 5.496E-9 2.452E-4 10.2517435,-6.5923777,-3.6593658,-8.0146903,0.0081415,-0.0005922 C01 [X(C8H12N4O1)] 1.246917 4.2276036 0.0026758 @ 0.000093196 0.000339968 -0.000586323 0.000103757 -0.000050889 -0.000010894 0.000236209 -0.000050525 0.000025881 0.000183921 0.000495499 -0.000389719 0.000040518 -0.000075921 -0.000014362 -0.000051438 -0.000036576 -0.000031401 -0.000137545 -0.000394366 -0.000133002 0.000011447 0.000273538 -0.000490432 0.000057206 -0.000039620 0.000073235 -0.000157438 -0.000646322 0.001565245 -0.000262280 -0.000047012 -0.000002416 0.000007029 -0.000009705 0.000003023 -0.000006194 -0.000029872 0.000000503 -0.000007936 0.000049389 -0.000001956 -0.000045532 -0.000070503 -0.000024683 0.000001676 0.000031854 0.000038208 -0.000031175 0.000010942 -0.000006197 0.000012102 -0.000004135 -0.000038763 0.000015356 0.000099805 0.000024307 -0.000023410 -0.000021321 0.000000093 -0.000005266 0.000023975 -0.000031188 -0.000005309 0.000024566 0.000030321 -0.000036179 0.000055607 -0.000021788 -0.000037235 0.000054332 0.000022918 0.000044521 0.000017294 -0.000000609 168.11179999999996 AuxInfo=1/0/N:12,13,9,8,11,6,10,7,2,4,5,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1/rA:25O1NNN2N2C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s3;s2;s2s3s4;s6;s6;s1s4s8;s5;s11;s11;s2;s8;s9;s9;s9;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000253221 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.11179999999996 0 1 AuxInfo=1/0/N:12,13,9,8,11,6,10,7,2,4,5,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1/rA:25O1NNN2N2C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s3;s2;s2s3s4;s6;s6;s1s4s8;s5;s11;s11;s2;s8;s9;s9;s9;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22035.inp" -scrdir="/scratch/" chk=000253221-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253221 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 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001565 0.000242 0.012512 0.004359 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.231310e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 753.3411046510 154 360 154 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11179999999996 AuxInfo=1/0/N:12,13,9,8,11,6,10,7,2,4,5,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1/rA:25O1NNN2N2C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s3;s2;s2s3s4;s6;s6;s1s4s8;s5;s11;s11;s2;s8;s9;s9;s9;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.080623 0.000000 4.735822 2.346362 0.000000 2.350256 2.407486 2.387533 0.000000 5.034854 3.646802 1.391407 2.818487 0.000000 3.646323 1.406098 3.656225 2.847549 4.848833 0.000000 3.527735 1.411550 1.402037 1.314527 2.421138 2.437110 0.000000 2.408341 2.386780 4.152705 2.482598 5.077681 1.374272 2.757718 0.000000 4.970650 2.474754 4.813837 4.350597 6.118951 1.508883 3.786573 2.564649 0.000000 1.266110 2.814545 3.692623 1.433843 4.252091 2.491818 2.376824 1.480930 3.918657 0.000000 6.343642 4.662794 2.319231 4.133388 1.317621 5.967562 3.605016 6.331282 7.120704 5.566045 0.000000 7.013969 6.022062 3.691205 5.047973 2.404233 7.252507 4.824584 7.431991 8.496463 6.455631 1.510451 0.000000 7.431116 4.928643 2.839077 5.106144 2.522061 6.326811 4.240023 6.977562 7.231106 6.488726 1.523841 2.610761 0.000000 5.102485 1.022050 2.525738 3.320367 3.916381 2.100387 2.130078 3.307598 2.606381 3.836448 4.703119 6.162675 4.643151 0.000000 2.669920 3.389515 5.244987 3.464075 6.145846 2.147456 3.849161 1.092295 2.823138 2.213114 7.411604 8.478374 8.068785 4.229829 0.000000 5.627814 2.790141 4.990263 4.831998 6.325334 2.173611 4.128586 3.288468 1.107066 4.548130 7.231408 8.644849 7.203466 2.669123 3.587295 0.000000 5.015037 3.399358 5.739291 4.905400 6.984191 2.151781 4.584622 2.687995 1.100559 4.163939 8.058395 9.383793 8.263961 3.676081 2.493733 1.784848 0.000000 5.629885 2.790363 4.992122 4.833023 6.327422 2.173675 4.129768 3.288689 1.107074 4.547585 7.233853 8.647339 7.206103 2.669200 3.587957 1.789676 1.784862 0.000000 5.606178 2.480452 1.028696 3.292804 2.114940 3.885713 2.100206 4.667567 4.778367 4.477030 2.552093 4.053589 2.463038 2.222421 5.742629 4.819071 5.802033 4.821076 0.000000 6.394747 6.072994 3.864685 4.678670 2.473790 7.173318 4.748468 7.147363 8.524666 6.011509 2.151198 1.100864 3.532420 6.390131 8.141680 8.753964 9.325077 8.756228 4.466837 0.000000 7.722850 6.658388 4.347240 5.771159 3.148362 7.907217 5.511635 8.122441 9.112894 7.167903 2.169786 1.107589 2.901624 6.740059 9.168615 9.318390 10.017555 9.148397 4.607920 1.796717 0.000000 7.720930 6.658520 4.347308 5.770869 3.148354 7.906757 5.511601 8.121719 9.112167 7.167999 2.169801 1.107591 2.901734 6.740438 9.167376 9.145134 10.016510 9.320316 4.608084 1.796710 1.780780 0.000000 7.502296 4.702273 2.880233 5.177623 2.894203 6.088862 4.199695 6.841526 6.882288 6.491905 2.193103 3.353438 1.109571 4.311807 7.917051 6.930398 7.931263 6.697470 2.320712 4.199265 3.411584 3.851396 0.000000 7.499903 4.701658 2.879691 5.176837 2.893948 6.087490 4.199017 6.840015 6.880467 6.491510 2.193120 3.353809 1.109572 4.311486 7.914960 6.693114 7.929115 6.931146 2.320120 4.199580 3.851619 3.412314 1.792874 0.000000 8.409107 6.029167 3.913797 6.114536 3.400430 7.427713 5.315550 8.063080 8.316354 7.519277 2.171211 2.653347 1.100905 5.719630 9.155115 8.262128 9.356407 8.265000 3.559599 3.727088 2.682680 2.682516 1.780432 1.780430 0.000000 C8H12N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11179999999996 AuxInfo=1/0/N:12,13,9,8,11,6,10,7,2,4,5,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1/rA:25O1NNN2N2C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s3;s2;s2s3s4;s6;s6;s1s4s8;s5;s11;s11;s2;s8;s9;s9;s9;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4719634 0.3920927 0.3114626 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= 26874 LenC2= 4768 LenP2D= 16071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.29D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -605.110088398725 -604.082507394463 1.027581004261 -605.101800538799 -1.019293144335 -605.455840684570 -0.354040145771 -605.458397181567 -0.002556496998 -605.466274384307 -0.007877202740 -605.467466404033 -0.001192019726 -605.467920474358 -0.000454070325 -605.468092373090 -0.000171898732 -605.468110082239 -0.000017709149 -605.468111401244 -0.000001319005 -605.468095442231 0.000015959014 -605.468095497860 -0.000000055630 -605.468095546240 -0.000000048380 -605.468095624551 -0.000000078311 -605.468095638132 -0.000000013581 -605.468095639109 -0.000000000977 -605.468095639208 -0.000000000099 -605.468095639211 -0.000000000003 -605.468095639211 0.000000000000 -605.468095639 20 6.026737690397e+02 -2.918100799014e+03 9.566178296838e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097413. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 3.46D+02 1.41D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 1.60D+02 2.04D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 5.45D-01 8.12D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 1.91D-04 1.72D-03. 50 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 3.01D-08 2.64D-05. 8 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 5.65D-12 3.09D-07. 1 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 9.24D-16 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 359 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.279 9.295 138.548 0.012 0.023 64.118 306.221 54.133 316.392 0.061 0.224 99.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT821.900S 2018-02-15T08:13:23.000+01:00 -18.70708 -14.07213 -14.06885 -14.03871 -13.97811 -10.02595 -9.97843 -9.97803 -9.95506 -9.92523 -9.92269 -9.90464 -9.89797 -0.96254 -0.92174 -0.90435 -0.82469 -0.79311 -0.73325 -0.68924 -0.66508 -0.65065 -0.59644 -0.58350 -0.54681 -0.52411 -0.48682 -0.46996 -0.45090 -0.42817 -0.41437 -0.39893 -0.39544 -0.39117 -0.37534 -0.37404 -0.36526 -0.35750 -0.34065 -0.33397 -0.32228 -0.31602 -0.26911 -0.23501 -0.20442 -0.20189 -0.19851 -0.17328 -0.05538 -0.05277 -0.01376 0.00202 0.04514 0.07907 0.08326 0.08700 0.09240 0.10566 0.11227 0.12185 0.13334 0.13473 0.14648 0.15340 0.15409 0.16089 0.16896 0.17563 0.19224 0.20339 0.20898 0.22743 0.22962 0.23484 0.23792 0.25337 0.25533 0.26212 0.27867 0.28930 0.29470 0.31255 0.32606 0.33546 0.33830 0.34231 0.36437 0.36494 0.39214 0.39385 0.40063 0.41393 0.42714 0.43235 0.44948 0.46112 0.47662 0.49711 0.49840 0.51139 0.55803 0.55990 0.57507 0.60202 0.63074 0.63080 0.64040 0.69167 0.71245 0.73542 0.74592 0.78721 0.79794 0.79982 0.82692 0.84911 0.86685 0.88091 0.88886 0.91003 0.95473 0.98778 1.00637 1.01112 1.03742 1.04412 1.07050 1.07935 1.08787 1.09851 1.11112 1.14246 1.22844 1.24715 1.26369 1.29448 1.31324 1.40666 1.41157 1.46941 1.72961 22.34211 22.40940 22.42254 22.50345 22.59665 22.60236 22.62950 22.69259 31.42487 31.47153 31.50343 31.54396 41.59359 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N N C C C C C C C C H H H H H H H H H H H H -0.235438 -0.458233 -0.426092 0.029639 0.065466 0.428085 0.180758 -0.432259 -0.792943 0.017882 0.173336 -0.762182 -0.796727 0.296640 0.249699 0.237144 0.260019 0.237197 0.281003 0.270813 0.224840 0.224859 0.233830 0.233813 0.258851 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N N C C C C C C C C -0.235438 -0.161593 -0.145089 0.029639 0.065466 0.428085 0.180758 -0.182560 -0.058583 0.017882 0.173336 -0.041670 -0.070233 0.00000 -1.17073756e+00 -4.24931328e+00 -2.13137629e-03 1.94278935e+02 9.29547590e+00 1.38547842e+02 1.18939439e-02 2.30025443e-02 6.41177514e+01 -18.0437 -0.0006 -0.0002 0.0003 4.0541 4.9835 13.3336 59.1664 85.8646 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.5398 59.1506 85.8645 99.9065 115.4819 124.6330 174.7978 195.2990 210.1091 222.2111 252.9644 300.5472 331.3243 369.6034 423.1169 466.0716 483.4287 511.3270 544.6727 553.2351 554.3141 593.3467 670.3035 698.3122 734.5115 814.6600 865.0714 866.5786 947.8111 955.7089 958.6999 984.9635 1031.3882 1051.7005 1058.8061 1077.0678 1125.6904 1155.5751 1219.8724 1231.4233 1284.9508 1350.1335 1380.1758 1394.2221 1403.6309 1418.7273 1447.6415 1463.0332 1464.3575 1466.5657 1470.0896 1479.9692 1522.5569 1560.1296 1612.8895 1622.9243 1661.1585 2952.9782 2969.1994 2975.6400 3024.5720 3041.5699 3050.7274 3104.4651 3115.7760 3117.9594 3185.9089 3407.6823 3521.6248 2.9204 3.6707 4.2499 2.0698 1.0851 1.4971 2.7203 1.4682 3.0200 4.3136 3.0851 1.7016 3.3456 1.7582 3.2032 5.1430 6.2741 1.9024 4.1337 5.7070 1.6107 5.3010 6.4018 5.4354 4.3340 3.6898 1.4628 5.5076 3.3407 1.2662 1.4086 2.2954 2.4858 1.5196 2.6022 1.6360 3.0933 3.1654 2.0834 2.4803 3.3929 1.9931 1.2470 1.2511 1.2931 2.9679 1.1288 1.0484 1.0794 1.0436 1.1646 1.0455 1.6007 4.5019 6.6044 6.6271 6.5544 1.0401 1.0384 1.0393 1.0975 1.0972 1.0981 1.0950 1.0963 1.0974 1.0936 1.0743 1.0776 0.0003 0.0076 0.0185 0.0122 0.0085 0.0137 0.0490 0.0330 0.0785 0.1255 0.1163 0.0906 0.2164 0.1415 0.3379 0.6582 0.8639 0.2931 0.7225 1.0291 0.2916 1.0996 1.6947 1.5616 1.3776 1.4428 0.6450 2.4369 1.7682 0.6814 0.7628 1.3121 1.5580 0.9903 1.7188 1.1182 2.3094 2.4905 1.8266 2.2160 3.3006 2.1405 1.3996 1.4329 1.5010 3.5197 1.3938 1.3222 1.3637 1.3225 1.4829 1.3492 2.1863 6.4561 10.1227 10.2842 10.6562 5.3437 5.3938 5.4219 5.9156 5.9804 6.0213 6.2178 6.2706 6.2856 6.5397 7.3498 7.8738 0.0484 0.9904 2.5705 0.0625 1.5551 0.9559 2.5839 0.0878 0.0523 0.5631 1.4172 9.7478 0.6481 2.9439 9.1224 2.3352 0.3055 38.9729 1.0404 3.4657 143.9564 11.4612 0.2395 0.0258 0.7534 1.1872 34.1468 2.9516 25.9160 0.0139 6.0491 4.6265 5.1032 8.3928 14.1367 4.3968 144.3062 6.3758 167.1481 150.8247 26.1881 24.7693 43.4883 11.2170 26.5223 82.7397 97.4431 22.7588 42.9018 18.4092 20.7231 12.9246 248.4386 680.9203 7.0275 244.6932 265.5456 17.7279 36.4849 27.5565 20.5554 24.1676 18.2453 13.8607 10.2575 10.0414 4.2632 35.8987 15.2337 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.09 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 -0.19 0.00 0.00 0.28 0.00 0.00 -0.24 0.00 0.00 0.08 0.00 -0.04 -0.13 0.00 0.00 -0.08 0.00 0.04 -0.13 0.00 0.00 0.18 0.00 0.00 -0.39 -0.01 -0.17 -0.16 0.01 0.17 -0.16 -0.04 -0.17 0.36 0.04 0.17 0.36 0.00 0.00 0.34 0.00 0.00 -0.02 0.00 0.00 0.15 0.00 0.00 0.22 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 -0.05 0.00 0.00 0.17 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.19 0.00 0.00 -0.09 0.00 0.00 0.24 0.00 0.00 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