Gaussian 09 GINC-KIMIK2029 CBGUSER 000260036 EM64L-G09RevD.01 20-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 124.099 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s2;s5s7;s6s8;s1;s2;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16902.inp" -scrdir="/scratch/" chk=000260036.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 000260036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 8 9 10 3 7 11 4 8 12 4 5 6 9 13 10 14 9 15 10 16 17 18 1.404 1.3983 1.0012 1.404 1.3983 1.0012 1.4445 1.4031 1.4031 1.4225 1.0688 1.4225 1.0688 1.3956 1.0732 1.3956 1.0732 1.0715 1.0715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 4 4 8 1 1 4 2 2 3 3 3 9 4 4 10 1 1 9 2 2 10 5 5 7 6 6 8 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 7 11 11 8 12 12 4 5 5 3 6 6 9 13 13 10 14 14 9 15 15 10 16 16 7 17 17 8 18 18 108.8433 125.1542 126.0025 108.8432 125.1542 126.0026 121.8633 107.5889 130.5478 121.8632 107.589 130.5478 107.6706 126.834 125.4954 107.6705 126.8342 125.4953 107.9192 122.5172 129.5636 107.9193 122.517 129.5637 107.978 125.6267 126.3953 107.978 125.6265 126.3955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 3 3 11 11 8 8 12 12 4 4 12 12 1 1 5 5 1 1 4 4 2 2 3 3 3 3 13 13 4 4 14 14 1 1 15 15 2 2 16 16 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 3 3 3 3 7 7 7 7 4 4 4 4 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 4 5 4 5 9 15 9 15 3 6 3 6 10 16 10 16 2 6 2 6 9 13 9 13 10 14 10 14 7 17 7 17 8 18 8 18 5 17 5 17 6 18 6 18 -179.9973 0.0059 -0.0092 179.994 -0.0129 179.9932 179.9992 0.0053 -179.9979 0.0049 -0.0095 179.9933 -0.0127 179.9926 179.9991 0.0043 179.9793 -0.0242 -0.0247 179.9718 0.0033 179.9996 -179.9932 0.0032 0.0045 -179.9999 -179.9923 0.0033 -0.0112 179.9969 179.9924 0.0005 -0.0123 179.9963 179.992 0.0006 0.0148 -179.9934 -179.9919 -0.0001 0.0153 -179.9934 -179.9904 0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2815 LenP2D= 10307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.63D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01499 0.01676 0.01676 0.01721 0.01721 0.01780 0.01781 0.01893 0.01893 0.01939 0.01941 0.01948 0.01949 0.02023 0.02023 0.14249 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16114 0.22000 0.22143 0.23178 0.24572 0.25000 0.29099 0.36823 0.36886 0.37045 0.37162 0.37380 0.37927 0.38319 0.38584 0.39696 0.40639 0.40661 0.43769 0.44314 0.45482 0.45561 0.45877 0.47268 0.47481 0.48890 RFO step: Lambda=-5.94040210D-06. 1 2 0.00096362 0.00000055 0.00000040 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.64736 2.63784 1.92416 2.64736 2.63784 1.92416 2.74599 2.66739 2.66739 2.71505 2.06100 2.71505 2.06100 2.64834 2.05597 2.64834 2.05597 2.05809 2.05809 1.92333 2.17047 2.18938 1.92333 2.17047 2.18938 2.12611 1.86262 2.29446 2.12611 1.86262 2.29446 1.88403 2.20368 2.19548 1.88403 2.20368 2.19548 1.87807 2.12355 2.28157 1.87807 2.12355 2.28157 1.87674 2.20905 2.19740 1.87674 2.20904 2.19740 -3.14145 0.00015 -0.00010 3.14150 -0.00037 3.14147 3.14147 0.00012 -3.14146 0.00013 -0.00011 3.14149 -0.00037 3.14147 3.14146 0.00012 3.14108 -0.00051 -0.00052 3.14107 0.00012 3.14150 -3.14146 -0.00008 0.00015 3.14151 -3.14144 -0.00008 -0.00035 3.14146 3.14146 0.00008 -0.00038 3.14145 3.14145 0.00009 0.00044 -3.14137 -3.14143 -0.00006 0.00046 -3.14137 -3.14142 -0.00006 -0.00005 0.00002 -0.00045 -0.00005 0.00002 -0.00045 0.00026 -0.00014 -0.00014 -0.00004 -0.00038 -0.00004 -0.00038 -0.00033 -0.00015 -0.00033 -0.00015 -0.00031 -0.00031 0.00049 -0.00030 -0.00019 0.00049 -0.00030 -0.00019 0.00026 -0.00051 0.00024 0.00026 -0.00051 0.00024 0.00027 -0.00023 -0.00004 0.00027 -0.00023 -0.00004 -0.00033 0.00006 0.00028 -0.00033 0.00006 0.00028 0.00009 0.00014 -0.00022 0.00009 0.00014 -0.00022 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00031 0.00059 -0.00022 0.00031 0.00059 -0.00022 0.00057 -0.00030 -0.00030 0.00037 -0.00020 0.00037 -0.00020 -0.00052 0.00006 -0.00052 0.00006 0.00002 0.00002 0.00062 -0.00032 -0.00030 0.00062 -0.00032 -0.00030 0.00075 -0.00074 -0.00001 0.00075 -0.00074 -0.00001 0.00049 -0.00016 -0.00032 0.00049 -0.00016 -0.00032 -0.00050 0.00113 -0.00063 -0.00050 0.00113 -0.00063 0.00013 -0.00022 0.00008 0.00013 -0.00022 0.00008 -0.00004 -0.00003 0.00000 0.00000 0.00009 0.00003 0.00005 -0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00009 0.00002 0.00005 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00008 0.00003 0.00004 -0.00001 0.00009 0.00003 0.00004 -0.00002 -0.00010 -0.00005 -0.00003 0.00002 -0.00011 -0.00005 -0.00004 0.00002 -0.00051 -0.00075 -0.00057 -0.00051 -0.00075 -0.00057 -0.00024 0.00010 0.00010 -0.00064 -0.00068 -0.00064 -0.00068 0.00010 -0.00049 0.00010 -0.00049 -0.00080 -0.00080 0.00096 -0.00076 -0.00020 0.00096 -0.00076 -0.00020 -0.00009 -0.00075 0.00085 -0.00009 -0.00075 0.00084 0.00027 -0.00073 0.00046 0.00027 -0.00073 0.00046 -0.00060 -0.00146 0.00206 -0.00060 -0.00146 0.00206 0.00012 0.00109 -0.00121 0.00012 0.00109 -0.00121 -0.00029 -0.00029 0.00002 0.00002 0.00074 0.00024 0.00042 -0.00008 -0.00028 -0.00027 0.00002 0.00003 0.00075 0.00023 0.00044 -0.00007 -0.00002 -0.00003 -0.00001 -0.00002 -0.00026 0.00004 -0.00026 0.00003 -0.00030 0.00003 -0.00029 0.00004 0.00070 0.00022 0.00041 -0.00007 0.00076 0.00025 0.00043 -0.00008 -0.00087 -0.00039 -0.00031 0.00017 -0.00091 -0.00041 -0.00034 0.00017 -0.00020 -0.00016 -0.00080 -0.00020 -0.00016 -0.00080 0.00033 -0.00020 -0.00020 -0.00028 -0.00088 -0.00028 -0.00088 -0.00042 -0.00043 -0.00042 -0.00043 -0.00078 -0.00078 0.00158 -0.00108 -0.00051 0.00158 -0.00108 -0.00051 0.00065 -0.00149 0.00083 0.00065 -0.00149 0.00083 0.00076 -0.00089 0.00014 0.00076 -0.00089 0.00014 -0.00110 -0.00033 0.00143 -0.00110 -0.00033 0.00143 0.00026 0.00087 -0.00113 0.00026 0.00087 -0.00113 -0.00032 -0.00033 0.00002 0.00002 0.00082 0.00026 0.00047 -0.00009 -0.00031 -0.00030 0.00002 0.00004 0.00083 0.00026 0.00049 -0.00009 0.00000 -0.00002 0.00000 -0.00002 -0.00029 0.00005 -0.00029 0.00005 -0.00034 0.00003 -0.00032 0.00005 0.00079 0.00024 0.00045 -0.00009 0.00085 0.00028 0.00048 -0.00010 -0.00098 -0.00044 -0.00035 0.00019 -0.00102 -0.00045 -0.00037 0.00020 2.64716 2.63767 1.92336 2.64716 2.63767 1.92336 2.74632 2.66719 2.66719 2.71477 2.06012 2.71477 2.06012 2.64793 2.05554 2.64793 2.05554 2.05731 2.05731 1.92491 2.16940 2.18887 1.92491 2.16940 2.18887 2.12676 1.86113 2.29529 2.12676 1.86113 2.29529 1.88478 2.20279 2.19562 1.88478 2.20279 2.19562 1.87696 2.12322 2.28300 1.87696 2.12322 2.28300 1.87699 2.20992 2.19628 1.87699 2.20992 2.19628 3.14141 -0.00018 -0.00008 3.14152 0.00045 -3.14145 -3.14124 0.00004 3.14141 -0.00017 -0.00008 3.14153 0.00046 -3.14146 -3.14123 0.00003 3.14108 -0.00053 -0.00052 3.14105 -0.00016 3.14155 3.14144 -0.00003 -0.00019 3.14154 3.14142 -0.00003 0.00044 -3.14148 -3.14127 -0.00001 0.00047 -3.14146 -3.14126 -0.00001 -0.00054 3.14137 3.14141 0.00013 -0.00056 3.14137 3.14140 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000505 0.000195 0.002863 0.000963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.165823e-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 1 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 8 9 10 3 7 11 4 8 12 4 5 6 9 13 10 14 9 15 10 16 17 18 1.4009 1.3959 1.0182 1.4009 1.3959 1.0182 1.4531 1.4115 1.4115 1.4367 1.0906 1.4367 1.0906 1.4014 1.088 1.4014 1.088 1.0891 1.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003 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 3 3 7 4 4 8 1 1 4 2 2 3 3 3 9 4 4 10 1 1 9 2 2 10 5 5 7 6 6 8 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 7 11 11 8 12 12 4 5 5 3 6 6 9 13 13 10 14 14 9 15 15 10 16 16 7 17 17 8 18 18 110.1988 124.359 125.4422 110.1988 124.359 125.4422 121.8171 106.7201 131.4628 121.8171 106.7201 131.4628 107.9467 126.2614 125.7919 107.9467 126.2615 125.7918 107.6053 121.6706 130.7241 107.6053 121.6706 130.7241 107.5291 126.569 125.9019 107.5291 126.5689 125.902 -DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 7 7 11 11 3 3 11 11 8 8 12 12 4 4 12 12 1 1 5 5 1 1 4 4 2 2 3 3 3 3 13 13 4 4 14 14 1 1 15 15 2 2 16 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 3 3 3 3 7 7 7 7 4 4 4 4 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 4 5 4 5 9 15 9 15 3 6 3 6 10 16 10 16 2 6 2 6 9 13 9 13 10 14 10 14 7 17 7 17 8 18 8 18 5 17 5 17 6 18 6 180.008 0.0085 -0.006 179.9946 -0.0212 -180.0071 -180.007 0.007 180.0075 0.0077 -0.006 179.9941 -0.0213 -180.007 -180.0076 0.0068 179.9708 -0.0293 -0.0299 179.9699 0.0071 179.9949 180.0078 -0.0045 0.0087 179.9953 180.0088 -0.0046 -0.02 -180.0075 -180.0078 0.0047 -0.0217 -180.0084 -180.0083 0.0049 0.025 180.0126 180.0092 -0.0032 0.0261 180.013 180.01 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s2;s5s7;s6s8;s1;s2;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.775444 0.000000 1.403987 2.489813 0.000000 2.489813 1.403987 1.444548 0.000000 2.265035 3.100395 1.403084 2.586613 0.000000 3.100395 2.265035 2.586611 1.403083 3.902780 0.000000 1.398322 4.762525 2.279178 3.654952 2.279654 4.464189 0.000000 4.762525 1.398323 3.654951 2.279178 4.464189 2.279653 5.917763 0.000000 2.259203 4.460452 2.281187 3.702998 1.422496 4.844067 1.395637 5.782283 0.000000 4.460452 2.259202 3.702996 2.281186 4.844067 1.422497 5.782283 1.395635 5.978735 0.000000 1.001186 4.167054 2.142951 2.773236 3.229542 2.902693 2.145590 4.913871 3.226266 4.324763 0.000000 4.167053 1.001185 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0.05209 -0.06162 -0.00011 0.03177 -0.11421 -0.07102 -0.00001 -0.01735 0.12219 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00003 0.00014 0.15197 0.02676 0.00004 0.16685 -0.09413 -0.08658 -0.19024 -0.17674 -0.12454 -0.47210 -0.15001 0.86837 -0.44682 0.44506 -0.51791 0.03280 -0.00043 -0.10329 -0.32889 0.00159 0.74947 -0.00026 0.00015 0.52911 1.04795 -0.00051 1.79962 2.32910 -0.31541 0.00409 -1.61488 0.99514 0.40609 -0.92434 0.00016 0.00076 -0.20132 -0.40071 0.00059 0.09021 -0.00051 -2.07936 -0.67430 -0.56561 -1.64822 1.12685 -1.26298 -0.71854 0.89504 -0.35299 -0.32409 0.22188 -0.03003 -0.75452 -0.20529 -0.54940 0.84976 0.02132 -0.18265 0.55720 2.36776 2.29085 1.06207 0.87879 2.11526 2.04259 -1.55556 1.30242 -0.04450 -0.03556 -0.01089 -0.02192 0.00949 0.05579 -0.01466 0.07567 -0.03518 0.04101 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.15914 0.83114 0.83060 0.72772 0.98308 0.99783 1.14010 0.13516 0.16315 0.45630 1.15914 0.83114 0.83060 0.72772 0.98308 0.99783 1.14010 0.13516 0.16315 0.45630 1.17429 0.81410 0.75725 0.31425 0.90293 0.83683 0.86546 -0.10431 -0.08768 0.21761 1.17429 0.81410 0.75725 0.31425 0.90293 0.83683 0.86546 -0.10431 -0.08768 0.21761 1.17427 0.81424 0.74511 0.49959 0.89349 0.93183 0.83458 0.04399 0.18040 0.28819 1.17427 0.81424 0.74511 0.49959 0.89349 0.93183 0.83458 0.04399 0.18040 0.28819 1.17434 0.81431 0.75679 0.44013 0.82033 0.93348 0.84904 0.08123 0.11844 0.26791 1.17434 0.81431 0.75679 0.44013 0.82033 0.93348 0.84904 0.08123 0.11844 0.26791 1.17434 0.81426 0.75251 0.47859 0.92722 0.90170 0.81035 0.11368 0.03414 0.27047 1.17434 0.81426 0.75251 0.47859 0.92722 0.90170 0.81035 0.11368 0.03414 0.27047 0.50237 0.18668 0.50237 0.18668 0.52441 0.23918 0.52441 0.23918 0.51913 0.22449 0.51913 0.22449 0.52118 0.22864 0.52118 0.22864 0.0000 0.0000 -0.0012 0.0012 -54.8811 -44.6633 -65.8387 5.1654 0.0000 0.0001 0.2466 10.4644 -10.7110 5.1654 0.0000 0.0001 0.0001 -0.0007 -0.0755 0.0000 -0.0003 -0.0225 0.0000 -0.0004 -0.0217 -0.0116 -1533.1105 -297.7096 -73.7065 18.9516 0.0028 22.8194 -0.0001 0.0053 -0.0004 -288.8800 -341.9205 -83.2270 0.0006 0.0014 2.1298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s2;s5s7;s6s8;s1;s2;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.775561 0.000000 1.400923 2.494117 0.000000 2.494117 1.400923 1.453116 0.000000 2.256719 3.129125 1.411522 2.611542 0.000000 3.129125 2.256719 2.611542 1.411522 3.938724 0.000000 1.395882 4.783073 2.293791 3.673302 2.289363 4.496047 0.000000 4.783073 1.395882 3.673302 2.293791 4.496047 2.289363 5.949596 0.000000 2.257410 4.499452 2.303565 3.736696 1.436744 4.889384 1.401444 5.826521 0.000000 4.499452 2.257410 3.736696 2.303565 4.889384 1.436744 5.826521 1.401443 6.035485 0.000000 1.018220 4.161317 2.146967 2.769875 3.237128 2.916107 2.152591 4.928600 3.240036 4.352196 0.000000 4.161317 1.018220 2.769875 2.146967 2.916107 3.237128 4.928600 2.152591 4.352195 3.240036 4.738333 0.000000 3.314082 3.041102 2.236732 3.026022 1.090637 4.435233 3.341628 4.431295 2.255344 5.121617 4.261915 2.483140 0.000000 3.041102 3.314082 3.026023 2.236732 4.435234 1.090637 4.431296 3.341628 5.121618 2.255344 2.483141 4.261915 5.119376 0.000000 2.174142 5.813700 3.320740 4.628934 3.359757 5.278957 1.087973 6.921975 2.266550 6.668948 2.559369 6.006172 4.387161 5.025476 0.000000 5.813700 2.174142 4.628934 3.320740 5.278957 3.359757 6.921975 1.087973 6.668948 2.266550 6.006172 2.559369 5.025475 4.387161 7.924465 0.000000 3.310415 5.390181 3.357179 4.761364 2.261611 5.960483 2.222660 6.756042 1.089094 7.064905 4.260178 5.095316 2.723484 6.210645 2.750504 7.531186 0.000000 5.390181 3.310415 4.761364 3.357179 5.960483 2.261610 6.756042 2.222660 7.064905 1.089094 5.095316 4.260178 6.210644 2.723483 7.531187 2.750505 8.109928 0.000000 4.3773051 0.8280040 0.6962942 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2813 LenP2D= 10289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.68D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -418.406194524733 -418.470065884590 -0.063871359857 -418.556799450645 -0.086733566055 -418.573149247067 -0.016349796422 -418.581865215581 -0.008715968514 -418.582156725383 -0.000291509802 -418.582160655634 -0.000003930251 -418.582163889885 -0.000003234251 -418.582208187858 -0.000044297973 -418.582208296926 -0.000000109068 -418.582208283943 0.000000012983 -418.582208304899 -0.000000020956 -418.582208305682 -0.000000000783 -418.582208305699 -0.000000000018 -418.582208305702 -0.000000000003 -418.582208306 15 4.168052391679e+02 -1.919601083149e+03 6.111305785776e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24057077. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.02589352e-07 2.00926044e-06 -4.55718567e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.008622034 -0.022327780 -0.000011586 -0.008622375 0.022329096 -0.000010402 -0.004014781 0.004228032 0.000001387 0.004015878 -0.004228880 -0.000000410 0.000369784 0.010064434 0.000008307 -0.000370792 -0.010064416 0.000010597 -0.004225780 -0.001096818 0.000026557 0.004225479 0.001094607 0.000026419 -0.000430101 0.004340563 -0.000026378 0.000429786 -0.004338704 -0.000027976 -0.005411830 0.013692875 -0.000006140 0.005412109 -0.013693685 -0.000006196 -0.005141901 -0.014254906 0.000007343 0.005142215 0.014255425 0.000007520 0.006681582 0.008413237 0.000001076 -0.006681399 -0.008412807 0.000001514 0.011446467 -0.005538137 -0.000000809 -0.011446376 0.005537864 -0.000000822 0.022329096 0.007378564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -418.585017961941 -418.585038580060 -0.000020618119 -418.585035724611 0.000002855449 -418.585039945937 -0.000004221326 -418.585070049733 -0.000030103796 -418.585070086497 -0.000000036764 -418.585070157291 -0.000000070794 -418.585070174165 -0.000000016874 -418.585070179262 -0.000000005097 -418.585070179292 -0.000000000030 -418.585070179306 -0.000000000015 -418.585070179 11 4.164904191278e+02 -1.914288927980e+03 6.086599810313e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24056381. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 -14.040443 -14.040439 -9.934942 -9.934750 -9.920853 -9.920851 -9.887513 -9.887494 -9.887257 -9.887257 -0.897204 -0.886037 -0.706076 -0.698601 -0.690679 -0.626508 -0.541699 -0.532539 -0.523236 -0.518543 -0.495333 -0.432517 -0.395223 -0.382025 -0.373142 -0.372675 -0.360001 -0.343530 -0.343423 -0.337986 -0.321862 -0.222798 -0.215906 -0.210461 -0.154978 -0.030980 0.018971 0.036608 0.045402 0.055790 0.089180 0.112389 0.126018 0.130421 0.134661 0.141681 0.158231 0.168781 0.181983 0.189067 0.198147 0.214837 0.236153 0.267752 0.279305 0.290036 0.303458 0.304414 0.314712 0.330691 0.332019 0.333570 0.355620 0.365424 0.373159 0.378359 0.389849 0.396323 0.399018 0.411407 0.433494 0.436618 0.459933 0.474861 0.493552 0.493887 0.558520 0.580149 0.586944 0.593717 0.602030 0.613119 0.631186 0.656876 0.745966 0.768938 0.772552 0.818569 0.833286 0.863669 0.906379 0.914952 0.917973 0.958355 1.007146 1.082989 1.113031 1.118849 1.136298 1.168094 1.219316 1.229534 1.369663 1.371608 1.427737 1.472982 22.307375 22.464587 22.472998 22.559309 22.613696 22.678269 22.737151 22.752879 31.476137 31.505468 22.045090 22.045678 15.957168 15.954538 15.957068 15.957408 15.955492 15.957608 15.955864 15.955890 1.817197 1.858528 1.618075 1.754345 1.626746 1.739344 1.546353 1.479656 1.428342 1.345858 1.487446 1.422504 1.330008 1.424311 1.122354 1.597976 1.319024 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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 1.15916 0.83114 0.83042 0.73251 0.98307 0.99345 1.13809 0.12977 0.17109 0.45441 1.15916 0.83114 0.83042 0.73251 0.98307 0.99345 1.13809 0.12977 0.17109 0.45441 1.17430 0.81412 0.75642 0.32143 0.89752 0.83669 0.86586 -0.10371 -0.08888 0.21938 1.17430 0.81412 0.75642 0.32143 0.89752 0.83669 0.86586 -0.10371 -0.08888 0.21938 1.17430 0.81426 0.74344 0.51668 0.88438 0.92123 0.83308 0.04138 0.17566 0.29102 1.17430 0.81426 0.74344 0.51668 0.88438 0.92123 0.83308 0.04138 0.17566 0.29102 1.17436 0.81433 0.75659 0.44562 0.81463 0.93189 0.84788 0.07620 0.11698 0.26769 1.17436 0.81433 0.75659 0.44562 0.81463 0.93189 0.84788 0.07620 0.11698 0.26769 1.17437 0.81428 0.75126 0.48925 0.91861 0.89433 0.80973 0.11119 0.03361 0.27285 1.17437 0.81428 0.75126 0.48925 0.91861 0.89433 0.80973 0.11119 0.03361 0.27285 0.49499 0.19181 0.49499 0.19181 0.51521 0.26062 0.51521 0.26062 0.51274 0.23846 0.51274 0.23846 0.51335 0.24549 0.51335 0.24549 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C H H H H H H H H -0.423102 -0.423102 0.306881 0.306881 -0.395443 -0.395443 -0.246173 -0.246173 -0.269496 -0.269496 0.313205 0.313205 0.224166 0.224166 0.248804 0.248804 0.241158 0.241158 0.00000 1.75816130e-07 2.79101085e-07 -4.30083123e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0011 0.0011 -54.8309 -44.8219 -66.1199 5.5296 -0.0001 0.0000 0.4267 10.4357 -10.8624 5.5296 -0.0001 0.0000 0.0000 -0.0007 -0.0748 0.0001 -0.0003 -0.0218 0.0000 -0.0004 -0.0207 -0.0161 -1555.3423 -300.6568 -74.2302 23.0023 0.0015 27.8536 -0.0002 0.0049 -0.0004 -292.7452 -348.5153 -84.1043 0.0005 0.0011 3.7053 0 -418.5850702 6.229E-9 2.353E-4 0.3172158,7.7586785,-8.0758943,4.1111474,-0.0000701,0.0000355 C01 [X(C8H8N2)] 0.0000002 0.0000003 -0.0004301 @ 0.000217224 -0.000314077 -0.000026762 -0.000217274 0.000314144 -0.000026256 -0.000464876 -0.000017241 0.000000290 0.000464911 0.000017171 -0.000001563 0.000256119 0.000145971 0.000025972 -0.000256300 -0.000145957 0.000029061 0.000667364 0.000107859 0.000045301 -0.000667269 -0.000107988 0.000046611 -0.000189826 -0.000134262 -0.000042402 0.000189947 0.000134403 -0.000044967 0.000097671 -0.000441395 -0.000004441 -0.000097673 0.000441399 -0.000004428 0.000024093 0.000396725 0.000003131 -0.000024051 -0.000396743 0.000003397 -0.000186505 -0.000015231 0.000004699 0.000186478 0.000015256 0.000004894 -0.000155953 0.000327096 -0.000006052 0.000155921 -0.000327132 -0.000006486 124.099 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s2;s5s7;s6s8;s1;s2;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000260036 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H8N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s2;s5s7;s6s8;s1;s2;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17213.inp" -scrdir="/scratch/" chk=000260036-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 000260036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000681 0.000238 0.003083 0.001545 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.987919e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 470.5534762748 116 272 116 35 35 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s2;s5s7;s6s8;s1;s2;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.775561 0.000000 1.400924 2.494117 0.000000 2.494117 1.400923 1.453116 0.000000 2.256719 3.129126 1.411522 2.611542 0.000000 3.129126 2.256718 2.611542 1.411522 3.938724 0.000000 1.395882 4.783073 2.293790 3.673302 2.289362 4.496047 0.000000 4.783073 1.395882 3.673302 2.293790 4.496047 2.289362 5.949596 0.000000 2.257409 4.499452 2.303564 3.736696 1.436744 4.889383 1.401443 5.826520 0.000000 4.499453 2.257409 3.736697 2.303565 4.889384 1.436745 5.826521 1.401443 6.035484 0.000000 1.018220 4.161316 2.146967 2.769875 3.237128 2.916106 2.152591 4.928600 3.240035 4.352196 0.000000 4.161317 1.018221 2.769875 2.146967 2.916106 3.237128 4.928600 2.152591 4.352195 3.240036 4.738333 0.000000 3.314083 3.041102 2.236732 3.026022 1.090637 4.435233 3.341628 4.431295 2.255345 5.121618 4.261916 2.483140 0.000000 3.041103 3.314082 3.026023 2.236733 4.435234 1.090637 4.431296 3.341628 5.121618 2.255345 2.483141 4.261916 5.119377 0.000000 2.174142 5.813700 3.320741 4.628934 3.359757 5.278957 1.087973 6.921975 2.266551 6.668948 2.559370 6.006172 4.387162 5.025476 0.000000 5.813701 2.174142 4.628934 3.320741 5.278957 3.359757 6.921975 1.087973 6.668947 2.266550 6.006172 2.559370 5.025475 4.387161 7.924466 0.000000 3.310415 5.390181 3.357178 4.761364 2.261610 5.960483 2.222659 6.756041 1.089094 7.064905 4.260178 5.095316 2.723484 6.210645 2.750504 7.531187 0.000000 5.390181 3.310415 4.761364 3.357179 5.960483 2.261611 6.756041 2.222660 7.064904 1.089094 5.095316 4.260179 6.210645 2.723483 7.531187 2.750505 8.109928 0.000000 C8H8N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s2;s5s7;s6s8;s1;s2;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 4.3773056 0.8280041 0.6962942 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= 2926 NPrTT= 15112 LenC2= 2813 LenP2D= 10289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.68D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -418.417045218564 -418.478074567089 -0.061029348524 -418.560033052679 -0.081958485591 -418.575749717539 -0.015716664859 -418.584698036528 -0.008948318990 -418.585007917747 -0.000309881218 -418.585011733250 -0.000003815504 -418.585015984371 -0.000004251121 -418.585062277041 -0.000046292670 -418.585062384144 -0.000000107103 -418.585062369748 0.000000014396 -418.585062390895 -0.000000021147 -418.585062391562 -0.000000000667 -418.585062391584 -0.000000000022 -418.585062391590 -0.000000000006 -418.585062392 15 4.164904477560e+02 -1.914289038596e+03 6.086600521733e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24056573. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24050874. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.97D-15 1.75D-09 XBig12= 4.60D+02 1.95D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.97D-15 1.75D-09 XBig12= 5.88D+01 2.33D+00. 54 vectors produced by pass 2 Test12= 4.97D-15 1.75D-09 XBig12= 5.78D-01 1.78D-01. 54 vectors produced by pass 3 Test12= 4.97D-15 1.75D-09 XBig12= 2.10D-04 2.34D-03. 39 vectors produced by pass 4 Test12= 4.97D-15 1.75D-09 XBig12= 3.49D-08 2.77D-05. 4 vectors produced by pass 5 Test12= 4.97D-15 1.75D-09 XBig12= 3.03D-12 2.54D-07. 1 vectors produced by pass 6 Test12= 4.97D-15 1.75D-09 XBig12= 5.79D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 260 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.114 -2.062 97.434 -0.001 0.000 40.555 314.166 -4.797 207.819 -0.001 0.000 57.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT435.900S 2018-02-20T12:14:06.000+01:00 -14.04044 -14.04044 -9.93494 -9.93475 -9.92085 -9.92085 -9.88751 -9.88749 -9.88726 -9.88725 -0.89720 -0.88604 -0.70608 -0.69860 -0.69068 -0.62651 -0.54170 -0.53254 -0.52323 -0.51854 -0.49533 -0.43252 -0.39522 -0.38202 -0.37314 -0.37267 -0.36000 -0.34353 -0.34342 -0.33799 -0.32186 -0.22280 -0.21590 -0.21046 -0.15498 -0.03098 0.01897 0.03661 0.04540 0.05579 0.08918 0.11239 0.12602 0.13042 0.13466 0.14168 0.15824 0.16878 0.18198 0.18907 0.19815 0.21484 0.23615 0.26775 0.27931 0.29004 0.30346 0.30442 0.31472 0.33069 0.33202 0.33357 0.35562 0.36542 0.37316 0.37836 0.38985 0.39633 0.39902 0.41141 0.43350 0.43662 0.45993 0.47487 0.49355 0.49389 0.55852 0.58015 0.58694 0.59372 0.60203 0.61312 0.63119 0.65688 0.74597 0.76894 0.77255 0.81857 0.83328 0.86367 0.90638 0.91495 0.91797 0.95835 1.00714 1.08299 1.11303 1.11885 1.13630 1.16809 1.21932 1.22953 1.36966 1.37161 1.42774 1.47298 22.30738 22.46459 22.47300 22.55931 22.61370 22.67827 22.73715 22.75288 31.47614 31.50547 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C H H H H H H H H -0.423126 -0.423126 0.306910 0.306911 -0.395445 -0.395445 -0.246171 -0.246171 -0.269499 -0.269499 0.313207 0.313207 0.224160 0.224160 0.248803 0.248803 0.241160 0.241160 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.109919 -0.109918 0.306910 0.306911 -0.171285 -0.171285 0.002632 0.002632 -0.028339 -0.028339 0.00000 4.28535292e-07 -7.47019353e-07 -4.29575677e-04 1.65114410e+02 -2.06248305e+00 9.74335224e+01 -7.22138885e-04 1.36852387e-04 4.05546598e+01 -42.1094 -8.4178 -6.5263 -0.0008 0.0000 0.0005 17.9120 120.8731 143.8111 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 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 -42.1094 120.8731 143.8111 313.0733 384.9379 435.8023 566.2526 568.6852 594.7611 615.0501 635.2482 672.3812 702.1178 707.1504 773.1570 781.2326 859.8574 860.3223 863.0542 870.8219 885.9771 947.0540 1035.7099 1042.8878 1058.8728 1097.0396 1114.3062 1135.6059 1142.9707 1255.9397 1263.6708 1320.2974 1381.4064 1395.0241 1405.8115 1426.3410 1440.4711 1485.6092 1520.5655 1628.1237 3190.5135 3190.7366 3214.3818 3214.5931 3241.7737 3241.8172 3604.9993 3605.0109 3.1190 4.7677 3.9354 5.6693 6.3112 4.2094 1.3519 1.3460 2.8035 2.1337 3.4363 2.7074 1.2244 1.2514 1.2981 1.7087 5.7690 1.3329 1.3268 5.6799 4.8645 2.8187 1.3903 1.2858 1.4008 2.0761 1.7629 1.2947 2.7862 1.5680 1.5135 3.0739 2.6966 3.0739 3.4231 5.3724 4.3141 4.4500 2.9474 5.8351 1.0938 1.0936 1.0944 1.0947 1.1074 1.1073 1.0809 1.0809 0.0033 0.0410 0.0480 0.3274 0.5510 0.4710 0.2554 0.2565 0.5843 0.4756 0.8170 0.7212 0.3556 0.3687 0.4572 0.6144 2.5131 0.5813 0.5823 2.5378 2.2497 1.4895 0.8787 0.8239 0.9254 1.4721 1.2897 0.9837 2.1445 1.4572 1.4240 3.1571 3.0319 3.5245 3.9859 6.4397 5.2741 5.7866 4.0151 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