Gaussian 09 GINC-KIMIK2022 CBGUSER 000252959 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 165.53999999999996 0 1 AuxInfo=1/0/N:9,10,8,11,7,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.2/rA:15ClNN2N2NN2C3C3C3C3C3HHHH/rB:;s2;;;s4;s2s4;s5s7;s8;s2s6;s1s3s9;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20418.inp" -scrdir="/scratch/" chk=000252959.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 000252959 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 14 14 14 14 14 12 12 12 12 12 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 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 (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 1 2 2 2 3 4 4 5 5 5 6 7 8 9 9 10 11 3 7 10 11 6 7 8 14 15 10 8 9 11 12 13 1.7183 1.3606 1.431 1.3966 1.3427 1.325 1.3768 1.3682 1.0053 1.0119 1.3775 1.4483 1.3948 1.422 1.0865 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 2 6 8 8 14 4 2 2 4 5 5 7 8 8 11 2 2 6 1 1 3 2 2 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 10 10 11 7 14 15 15 10 4 8 8 7 9 9 11 12 12 6 13 13 3 9 9 124.9726 129.5573 105.4701 114.6652 108.5841 121.4675 120.7431 117.7894 110.6872 107.735 118.208 134.0569 119.1076 124.2027 116.6897 119.2918 121.5476 119.1606 107.5235 125.4681 127.0083 115.866 117.9613 126.1726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 3 3 10 10 3 3 7 7 2 2 7 6 6 14 14 15 15 4 4 2 2 4 4 5 5 7 7 8 8 12 12 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 7 7 7 7 10 10 10 10 11 11 6 7 7 8 8 8 8 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 4 8 4 8 6 13 6 13 1 9 10 2 8 7 9 7 9 2 13 5 9 5 9 11 12 11 12 1 3 1 3 0.0092 -179.9925 -179.9982 0.0053 0.0032 -179.9933 179.9959 -0.0012 -0.0056 179.9974 -179.9504 -0.0267 -0.0042 0.0005 179.9962 -179.9783 0.0265 -0.0159 179.9889 0.0063 -179.9968 -179.9995 -0.004 0.0051 -179.9993 179.9843 -0.0109 -0.011 179.9938 179.951 0.0287 -0.0537 -179.976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 100 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 15 15 15 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= 3081 NPrTT= 15818 LenC2= 2869 LenP2D= 10342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.38D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01510 0.01558 0.01663 0.01818 0.01838 0.01901 0.01976 0.02018 0.02032 0.02113 0.02113 0.02137 0.15499 0.15871 0.16000 0.16027 0.16785 0.23718 0.24055 0.24728 0.25000 0.25275 0.25719 0.30100 0.35151 0.35921 0.35987 0.37353 0.40145 0.42462 0.43021 0.45698 0.46036 0.47048 0.47550 0.50445 0.51468 0.53557 0.55361 RFO step: Lambda=-1.49209279D-05. 1 2 3 0.00152944 0.00000173 0.00000000 0.00000150 0.00000049 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.43292 2.63440 2.65896 2.61977 2.53303 2.67833 2.56976 2.58732 1.92137 1.92839 2.56629 2.71780 2.66736 2.69572 2.06284 2.04966 2.21509 2.22866 1.83944 1.94139 1.85763 2.12317 2.07043 2.08958 1.88516 1.92361 2.07319 2.28639 2.05695 2.20016 2.02607 2.07032 2.12327 2.08959 1.91894 2.15935 2.20489 1.99721 2.04566 2.24031 -0.00001 -3.14133 -3.14156 0.00009 -0.00019 3.14146 -3.14130 -0.00014 0.00052 -3.14150 -3.14127 -0.00013 0.00050 -0.00018 3.14134 3.14158 -0.00004 0.00012 -3.14150 -0.00064 3.14139 3.14152 -0.00005 0.00000 -3.14156 3.14156 -0.00009 -0.00007 3.14147 3.14130 0.00017 -0.00024 -3.14137 -0.00146 0.00030 -0.00003 0.00081 -0.00083 0.00133 -0.00034 -0.00014 -0.00017 -0.00020 -0.00042 0.00062 -0.00113 0.00045 -0.00009 -0.00002 -0.00044 0.00031 0.00012 0.00009 -0.00004 0.00007 0.00023 -0.00030 -0.00008 0.00009 0.00014 -0.00024 -0.00024 0.00027 -0.00002 -0.00005 0.00014 -0.00009 -0.00009 0.00012 -0.00003 -0.00002 -0.00025 0.00027 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00147 0.00234 -0.00069 0.00097 -0.00056 0.00400 -0.00057 -0.00042 -0.00069 -0.00014 -0.00051 0.00196 -0.00042 -0.00038 -0.00064 -0.00008 -0.00092 0.00134 -0.00042 0.00014 -0.00127 -0.00005 0.00035 -0.00031 -0.00041 0.00159 0.00001 -0.00160 -0.00115 0.00071 0.00044 -0.00056 0.00085 -0.00029 0.00052 -0.00032 -0.00020 0.00015 -0.00104 0.00089 0.00002 0.00012 0.00001 0.00004 -0.00007 -0.00004 0.00010 -0.00006 0.00019 0.00003 0.00018 -0.00010 0.00018 -0.00006 -0.00010 -0.00001 -0.00001 0.00002 0.00002 -0.00023 -0.00006 -0.00003 -0.00003 0.00001 0.00001 -0.00003 -0.00004 -0.00003 -0.00004 -0.00018 0.00011 -0.00018 0.00011 -0.00467 -0.00043 0.00003 0.00124 -0.00144 0.00124 -0.00066 0.00000 0.00027 -0.00026 -0.00085 0.00032 -0.00238 0.00165 0.00026 0.00005 -0.00082 0.00029 0.00052 -0.00017 0.00055 0.00054 0.00119 -0.00173 -0.00013 -0.00055 0.00104 -0.00048 -0.00060 0.00115 -0.00055 -0.00016 0.00050 -0.00034 -0.00039 0.00070 -0.00030 -0.00026 -0.00040 0.00067 0.00001 -0.00098 -0.00004 -0.00022 0.00077 0.00060 -0.00121 0.00050 -0.00204 -0.00032 -0.00088 0.00033 -0.00197 0.00071 0.00091 -0.00006 0.00001 -0.00021 -0.00015 0.00252 0.00074 0.00016 0.00010 -0.00006 -0.00012 0.00012 0.00018 0.00018 0.00024 0.00079 -0.00044 0.00074 -0.00050 -0.00320 0.00191 -0.00066 0.00221 -0.00200 0.00525 -0.00122 -0.00042 -0.00042 -0.00041 -0.00137 0.00228 -0.00280 0.00127 -0.00039 -0.00002 -0.00173 0.00163 0.00010 -0.00004 -0.00072 0.00050 0.00154 -0.00204 -0.00054 0.00104 0.00105 -0.00208 -0.00175 0.00186 -0.00011 -0.00072 0.00135 -0.00063 0.00012 0.00038 -0.00050 -0.00011 -0.00145 0.00156 0.00004 -0.00086 -0.00003 -0.00018 0.00070 0.00055 -0.00111 0.00045 -0.00185 -0.00029 -0.00070 0.00023 -0.00179 0.00065 0.00082 -0.00007 -0.00001 -0.00019 -0.00013 0.00229 0.00068 0.00012 0.00007 -0.00005 -0.00011 0.00009 0.00014 0.00015 0.00020 0.00061 -0.00033 0.00056 -0.00039 3.42972 2.63631 2.65830 2.62198 2.53103 2.68358 2.56854 2.58690 1.92095 1.92798 2.56492 2.72008 2.66456 2.69699 2.06246 2.04963 2.21336 2.23029 1.83954 1.94135 1.85691 2.12367 2.07197 2.08754 1.88462 1.92465 2.07423 2.28430 2.05520 2.20202 2.02596 2.06960 2.12462 2.08897 1.91907 2.15973 2.20439 1.99710 2.04421 2.24187 0.00003 3.14100 3.14159 -0.00008 0.00050 -3.14117 3.14077 0.00031 -0.00134 3.14139 3.14122 0.00010 -0.00129 0.00046 -3.14103 3.14151 -0.00005 -0.00007 3.14156 0.00165 -3.14112 -3.14154 0.00002 -0.00005 3.14151 -3.14154 0.00005 0.00008 -3.14151 -3.14127 -0.00016 0.00032 3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001464 0.000341 0.005220 0.001530 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.374766e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 3 4 4 5 5 5 6 7 8 9 9 10 11 3 7 10 11 6 7 8 14 15 10 8 9 11 12 13 1.8166 1.3941 1.4071 1.3863 1.3404 1.4173 1.3599 1.3692 1.0167 1.0205 1.358 1.4382 1.4115 1.4265 1.0916 1.0846 -DE/DX = -0.0015|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = -0.0008|-DE/DX = 0.0013|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = -0.0011|-DE/DX = 0.0005|-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 3 3 7 2 6 8 8 14 4 2 2 4 5 5 7 8 8 11 2 2 6 1 1 3 2 2 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 10 10 11 7 14 15 15 10 4 8 8 7 9 9 11 12 12 6 13 13 3 9 9 126.9151 127.6927 105.3921 111.2336 106.4342 121.6489 118.6268 119.7242 108.0115 110.2148 118.7849 131.0003 117.8547 126.0601 116.0852 118.6206 121.6546 119.7248 109.9474 123.7219 126.3307 114.4316 117.2078 128.3606 -DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0003|-DE/DX = 0.0003 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 7 10 3 3 10 10 3 3 7 7 2 2 7 6 6 14 14 15 15 4 4 2 2 4 4 5 5 7 7 8 8 12 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 7 7 7 7 10 10 10 10 11 11 6 7 7 8 8 8 8 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 4 8 4 8 6 13 6 13 1 9 10 2 8 7 9 7 9 2 13 5 9 5 9 11 12 11 12 1 3 1 -0.0004 180.0153 180.0018 0.0054 -0.0111 -180.0075 180.0166 -0.0077 0.0296 180.0053 180.0183 -0.0075 0.0288 -0.0105 -180.0146 179.9994 -0.0023 0.007 180.0053 -0.0367 -180.0116 -180.0043 -0.0028 0.0001 180.0016 -180.0021 -0.0051 -0.0038 -180.0068 -180.0165 0.0099 -0.0136 -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 0 165.53999999999996 AuxInfo=1/0/N:9,10,8,11,7,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.2/rA:15ClNN2N2NN2C3C3C3C3C3HHHH/rB:;s2;;;s4;s2s4;s5s7;s8;s2s6;s1s3s9;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 3.849541 0.000000 2.601608 1.360582 0.000000 5.794853 2.267946 3.578392 0.000000 5.137158 3.717479 4.267389 3.078089 0.000000 6.082592 2.237515 3.571066 1.325025 4.337364 0.000000 4.459829 1.431022 2.476089 1.376759 2.428425 2.194064 0.000000 3.993011 2.470737 2.899940 2.601149 1.368192 3.626199 1.448268 0.000000 2.695503 2.751212 2.465511 3.767194 2.441920 4.544623 2.420265 1.394823 0.000000 5.093906 1.396628 2.494408 2.223204 4.675396 1.377462 2.250465 3.614849 4.123855 0.000000 1.718266 2.275700 1.342709 4.081581 3.715190 4.458086 2.741570 2.430716 1.421986 3.629636 0.000000 2.815130 3.834556 3.414791 4.727460 2.740112 5.594276 3.429262 2.170685 1.086512 5.210287 2.169836 0.000000 5.427322 2.206368 2.894835 3.263091 5.727791 2.203493 3.299570 4.606770 4.937225 1.080168 4.191182 6.010683 0.000000 5.280274 4.542990 4.888463 4.083115 1.005278 5.334804 3.354573 2.078101 2.693354 5.602634 4.097502 2.575308 6.634390 0.000000 6.031298 4.038108 4.842127 2.781603 1.011906 4.105702 2.620028 2.076384 3.349643 4.735229 4.507078 3.745238 5.814800 1.727156 0.000000 1.7770659 0.7357352 0.5203157 -14.03382 -10.01787 -10.01285 -9.98985 -9.97298 -9.94272 -9.21120 -7.03695 -7.02307 -7.02210 -1.02987 -0.95926 -0.89504 -0.85471 -0.78037 -0.77021 -0.72938 -0.62977 -0.62316 -0.58860 -0.55239 -0.52135 -0.49198 -0.47228 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-0.00410 0.01943 0.00776 0.00241 0.00533 -0.00881 0.00027 0.00472 -0.00082 -0.01105 -0.00687 -0.00517 0.00382 0.00001 0.00010 -0.00005 0.00018 0.00004 -0.00106 -0.00006 -0.00036 0.00115 -0.00022 -0.00006 0.00040 0.00006 0.00000 0.00014 -0.00088 -0.00236 0.00865 0.00291 -0.00668 -0.00277 -0.01698 -0.01081 -0.01474 0.00248 0.06376 -0.00348 -0.03476 0.10352 0.00004 -0.01456 0.03785 0.06009 -0.00005 0.00000 0.00000 0.00030 0.04765 -0.01589 -0.00004 0.00002 0.00003 -0.03851 0.00003 -0.00001 -0.00033 0.17870 -0.66465 0.00082 -1.20622 -0.73869 -0.59107 -0.54285 -0.97314 0.31131 0.13442 0.22475 -0.62781 0.39082 0.00004 -0.53647 -0.07400 -0.00006 -0.45755 -0.61867 -0.00098 -0.15434 0.08878 -0.00007 0.30828 0.01618 -0.21424 0.31693 -0.56840 -0.00009 -0.35590 0.18451 -0.00111 0.24961 -0.27082 0.00038 -0.07021 0.22607 0.00041 0.00045 0.02873 0.53972 -0.07235 -0.00143 -0.00108 0.81825 -0.92716 -1.31604 -0.43482 1.05448 -1.34642 -0.08619 -0.91897 0.51328 0.96783 1.19741 0.66212 0.00546 0.19507 -0.14272 0.00167 0.11355 0.47272 -0.71070 0.00914 0.61786 0.00005 -0.01617 -0.01033 -0.02750 -0.01079 0.02271 0.00457 -0.04038 -0.02565 0.01154 0.00057 -0.01397 -0.00163 0.05501 -0.00567 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74383 1.22402 0.97458 1.00964 1.09736 0.90533 1.78379 1.80249 1.80223 0.22811 0.22667 0.22741 0.69038 0.92777 0.91644 0.52460 0.91422 0.94976 1.15931 0.83089 0.84679 0.69510 0.96135 1.00552 1.08578 0.13971 0.15429 0.40362 1.15984 0.83018 0.89394 0.78600 0.79946 1.13464 0.94945 -0.07697 0.22788 0.27828 1.15994 0.83005 0.90481 0.77845 0.97047 1.00572 0.89241 0.12986 0.14887 0.28590 1.15900 0.83139 0.81635 0.75077 1.00953 0.95901 1.20022 0.22246 0.16839 0.52314 1.16001 0.83005 0.91151 0.80043 1.14302 0.85235 0.85243 0.27418 -0.02978 0.28773 1.17431 0.81401 0.77019 0.29852 0.87974 0.81358 0.89098 0.01983 -0.04271 0.23213 1.17440 0.81409 0.77387 0.26921 0.94763 0.85300 0.77327 -0.11758 -0.03832 0.16955 1.17420 0.81423 0.73933 0.49723 0.91600 0.89683 0.86060 0.10874 0.02489 0.26697 1.17439 0.81421 0.78068 0.42245 0.76290 0.95448 0.85523 0.09507 0.11966 0.21898 1.17433 0.81413 0.76518 0.55590 0.82986 0.91841 0.83697 -0.06771 0.16152 0.24053 0.51023 0.22348 0.50543 0.20420 0.49717 0.17781 0.48698 0.15638 -2.9161 4.1436 0.0015 5.0669 -84.3593 -53.3707 -71.4985 -5.3284 0.0003 0.0041 -14.6165 16.3722 -1.7556 -5.3284 0.0003 0.0041 18.7358 59.7120 0.0365 32.4882 16.5782 0.0228 24.5703 0.2599 0.0273 0.0028 -1860.5023 -552.5004 -72.3227 -29.0655 0.0660 -83.3086 0.0420 0.0803 -0.0114 -394.4330 -302.8982 -158.5747 -0.0117 0.0192 -12.5276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.53999999999996 AuxInfo=1/0/N:9,10,8,11,7,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.2/rA:15ClNN2N2NN2C3C3C3C3C3HHHH/rB:;s2;;;s4;s2s4;s5s7;s8;s2s6;s1s3s9;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 3.932579 0.000000 2.666673 1.394064 0.000000 5.873397 2.269659 3.616991 0.000000 5.253958 3.682959 4.307653 2.975772 0.000000 6.178702 2.247372 3.600499 1.417311 4.328745 0.000000 4.544057 1.407060 2.505903 1.359859 2.404800 2.224530 0.000000 4.093031 2.448895 2.940527 2.546335 1.369153 3.645666 1.438200 0.000000 2.775745 2.736599 2.490990 3.737777 2.478322 4.569912 2.417852 1.411507 0.000000 5.158666 1.386324 2.495722 2.245725 4.620476 1.358021 2.221983 3.582409 4.100457 0.000000 1.816623 2.256916 1.340420 4.059975 3.738898 4.460894 2.727490 2.440550 1.426513 3.597652 0.000000 2.876907 3.825417 3.440075 4.696905 2.795957 5.625844 3.432190 2.191162 1.091609 5.192019 2.184209 0.000000 5.448088 2.183543 2.847940 3.299045 5.672915 2.183102 3.268117 4.567603 4.894700 1.084632 4.130203 5.972594 0.000000 5.417929 4.529642 4.951395 3.992508 1.016743 5.340195 3.346021 2.090270 2.747363 5.567356 4.149011 2.652000 6.598520 0.000000 6.130262 3.957040 4.843375 2.619681 1.020460 4.036758 2.557794 2.062690 3.373241 4.623472 4.502029 3.802467 5.707008 1.761814 0.000000 1.7830335 0.7143579 0.5100218 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= 123 123 123 123 123 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 3081 NPrTT= 15818 LenC2= 2864 LenP2D= 10328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.39D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 121 123 123 123 123 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -925.874478598759 -925.844022267071 0.030456331687 -925.940063875175 -0.096041608103 -925.932810487831 0.007253387344 -926.005425510293 -0.072615022462 -926.008019301971 -0.002593791678 -926.008510057321 -0.000490755350 -926.008646457222 -0.000136399901 -926.008651444780 -0.000004987558 -926.008652123747 -0.000000678967 -926.008652560631 -0.000000436884 -926.008652663292 -0.000000102661 -926.008652606081 0.000000057212 -926.008652698298 -0.000000092217 -926.008652700322 -0.000000002024 -926.008652700430 -0.000000000108 -926.008652700506 -0.000000000076 -926.008652700508 -0.000000000003 -926.008652701 18 9.230443453544e+02 -3.484635220827e+03 9.827712033523e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 939524096 MDV= 907444376 LenX= 907444376 LenY= 907428059 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14730159e+00 1.63020642e+00 6.07126539e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 7 7 7 7 7 6 6 6 6 6 1 1 1 1 -0.038995703 -0.012829630 -0.000009299 0.016089021 0.017551497 -0.000005594 -0.015380208 -0.016759444 -0.000023473 -0.024968184 0.057902563 -0.000001287 0.004773472 -0.003064752 0.000013057 0.016150382 -0.060799268 0.000011079 -0.001863895 -0.008428247 -0.000003072 0.019670742 -0.002238800 -0.000017853 -0.008005912 -0.004167605 -0.000030845 -0.002792406 0.017264733 -0.000012441 0.040191835 0.009658205 0.000087158 -0.002478450 0.003086764 -0.000001878 -0.000855508 -0.002246673 -0.000002398 -0.008511842 0.006750964 -0.000002093 0.006976657 -0.001680307 -0.000001060 0.060799268 0.017313276 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -926.019386089397 -926.019491446967 -0.000105357570 -926.019469015328 0.000022431639 -926.019498425660 -0.000029410332 -926.019499401863 -0.000000976203 -926.019499428211 -0.000000026348 -926.019499470128 -0.000000041917 -926.019499471944 -0.000000001816 -926.019499472180 -0.000000000235 -926.019499472211 -0.000000000032 -926.019499472219 -0.000000000008 -926.019499472 11 9.227453849504e+02 -3.473680527543e+03 9.774980454491e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 939524096 MDV= 907444376 LenX= 907444376 LenY= 907428059 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= 8001 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 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 -100.724752 -14.127342 -14.068103 -14.060212 -14.039056 -14.037005 -10.023474 -10.015840 -9.994235 -9.977918 -9.948886 -9.203605 -7.029846 -7.015560 -7.014900 -1.025080 -0.942767 -0.897125 -0.833523 -0.779442 -0.770805 -0.735557 -0.634974 -0.614672 -0.595591 -0.553115 -0.520215 -0.485884 -0.470357 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0.00017 0.00020 -0.00112 -0.00015 -0.00024 0.00120 -0.00025 -0.00016 0.00034 0.00004 0.00000 0.00010 -0.00068 -0.00449 0.00814 0.00678 0.00299 -0.00918 -0.01693 -0.01032 -0.01144 -0.00449 0.06357 -0.00805 0.04735 0.09882 0.00001 -0.02356 -0.01264 0.05816 -0.00001 0.00003 0.00000 -0.03661 0.02236 -0.03536 -0.00006 0.00004 -0.03975 0.00007 0.00003 -0.00012 0.09607 0.00019 -0.65159 0.00023 -1.03787 -0.47529 -0.64741 0.14852 1.32168 0.10296 0.10443 -0.26759 -0.79066 -0.08624 0.00013 -0.40680 0.09349 -0.00124 -0.55428 0.37978 0.00004 -0.19541 -0.18135 0.00040 -0.17555 0.23655 -0.08833 0.15373 -0.59029 0.00039 -0.40472 -0.00372 -0.00046 0.30298 -0.26315 -0.07220 -0.00147 0.31236 -0.00007 0.00004 0.03107 0.43934 -0.06669 0.00010 -0.00067 -1.18119 -0.85625 1.17584 -0.19874 0.89058 -1.38577 -0.09479 -1.06622 -0.85042 0.57029 1.51760 0.30910 0.08559 -0.14510 -0.16053 -0.03885 0.10347 0.55720 -0.73325 0.24969 0.60903 0.00001 -0.01312 -0.00421 -0.02324 -0.01117 0.02604 0.01072 -0.04118 -0.02447 0.01318 -0.01458 -0.00914 -0.00368 0.05608 -0.00481 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74385 1.22399 0.97487 1.00999 1.09727 0.91273 1.78262 1.80202 1.80246 0.22877 0.22710 0.22772 0.66809 0.91698 0.91548 0.56619 0.93094 0.97028 1.15931 0.83087 0.84743 0.69476 0.95693 1.00034 1.09940 0.15285 0.13950 0.40467 1.15997 0.83004 0.90448 0.80541 0.78152 1.11327 0.95096 -0.06786 0.21461 0.28204 1.16007 0.82995 0.90836 0.82004 0.95671 0.97012 0.89423 0.12568 0.18337 0.29851 1.15903 0.83138 0.81654 0.75822 1.00647 0.95783 1.19284 0.22922 0.16913 0.51680 1.16016 0.82992 0.91959 0.82820 1.12175 0.82241 0.85059 0.26893 -0.00423 0.29538 1.17427 0.81401 0.77352 0.25219 0.89363 0.82930 0.88406 -0.00388 -0.03873 0.22711 1.17441 0.81409 0.77350 0.27901 0.94531 0.85473 0.77025 -0.11130 -0.02848 0.17231 1.17423 0.81425 0.73957 0.50058 0.91091 0.89032 0.85901 0.10739 0.00633 0.26847 1.17438 0.81417 0.78342 0.41001 0.78175 0.95948 0.84249 0.09487 0.11728 0.20959 1.17444 0.81412 0.76132 0.58969 0.79673 0.90800 0.82604 -0.05363 0.14535 0.23930 0.50706 0.22578 0.50426 0.20667 0.49075 0.18004 0.48135 0.15583 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N N N C C C C C H H H H -0.001350 -0.286064 0.025551 -0.147033 -0.637458 -0.092724 0.194519 0.356172 -0.271054 -0.187462 -0.201344 0.267157 0.289068 0.329208 0.362814 0.00000 -9.96427412e-01 1.65439681e+00 -1.37334300e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5327 4.2051 -0.0003 4.9089 -85.8212 -53.3475 -71.7443 -5.7619 -0.0017 0.0016 -15.5168 16.9568 -1.4400 -5.7619 -0.0017 0.0016 26.7172 61.3386 0.0324 33.4032 17.8018 0.0133 25.9237 0.5944 0.0081 0.0027 -1920.8995 -558.7397 -72.6276 -48.9375 0.0259 -100.9711 -0.0053 0.0395 -0.0241 -404.3006 -312.6737 -159.1419 -0.0047 -0.0023 -18.7991 0 -926.0194995 5.21E-9 6.359E-4 -11.5363896,12.6069657,-1.0705762,-4.2838567,-0.0012438,0.001162 C01 [X(C5H4Cl1N5)] -0.9964274 1.6543968 -0.0001373 @ 0.001379229 0.000494916 -0.000010620 -0.000064804 0.000206201 -0.000048212 -0.000998227 0.000770408 -0.000010839 -0.000805914 0.001367530 0.000046834 0.000197542 -0.000439389 -0.000002948 0.000131818 -0.001518624 -0.000077960 0.000500982 -0.000575520 0.000002934 -0.001674678 0.000384521 -0.000004658 0.000999999 0.000933836 -0.000004724 0.000930547 -0.000204068 0.000069580 -0.000686134 -0.001527312 0.000034199 -0.000000787 -0.000133696 -0.000002220 0.000061629 0.000019550 0.000005583 0.000264781 -0.000007913 -0.000000518 -0.000235982 0.000229561 0.000003567 165.53999999999996 AuxInfo=1/0/N:9,10,8,11,7,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.2/rA:15ClNN2N2NN2C3C3C3C3C3HHHH/rB:;s2;;;s4;s2s4;s5s7;s8;s2s6;s1s3s9;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000252959 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H4ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 165.53999999999996 0 1 AuxInfo=1/0/N:9,10,8,11,7,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.2/rA:15ClNN2N2NN2C3C3C3C3C3HHHH/rB:;s2;;;s4;s2s4;s5s7;s8;s2s6;s1s3s9;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20744.inp" -scrdir="/scratch/" chk=000252959-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 000252959 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 14 14 14 14 14 12 12 12 12 12 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 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 (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| 0.001616 0.000628 0.006950 0.002301 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.802926e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 647.4176072295 126 292 126 43 43 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.53999999999996 AuxInfo=1/0/N:9,10,8,11,7,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.2/rA:15ClNN2N2NN2C3C3C3C3C3HHHH/rB:;s2;;;s4;s2s4;s5s7;s8;s2s6;s1s3s9;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 3.932579 0.000000 2.666673 1.394065 0.000000 5.873397 2.269659 3.616991 0.000000 5.253958 3.682958 4.307653 2.975771 0.000000 6.178702 2.247371 3.600499 1.417311 4.328744 0.000000 4.544057 1.407060 2.505903 1.359859 2.404799 2.224530 0.000000 4.093031 2.448895 2.940527 2.546335 1.369152 3.645665 1.438200 0.000000 2.775745 2.736599 2.490990 3.737777 2.478322 4.569912 2.417852 1.411507 0.000000 5.158666 1.386325 2.495722 2.245725 4.620476 1.358021 2.221983 3.582409 4.100457 0.000000 1.816623 2.256915 1.340420 4.059974 3.738898 4.460894 2.727490 2.440550 1.426512 3.597652 0.000000 2.876908 3.825416 3.440074 4.696905 2.795957 5.625843 3.432190 2.191162 1.091609 5.192019 2.184209 0.000000 5.448088 2.183544 2.847940 3.299045 5.672914 2.183103 3.268117 4.567603 4.894699 1.084631 4.130203 5.972593 0.000000 5.417929 4.529642 4.951395 3.992508 1.016743 5.340194 3.346022 2.090270 2.747363 5.567357 4.149011 2.652000 6.598520 0.000000 6.130262 3.957040 4.843376 2.619681 1.020460 4.036757 2.557794 2.062690 3.373241 4.623473 4.502029 3.802467 5.707008 1.761814 0.000000 C5H4ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.53999999999996 AuxInfo=1/0/N:9,10,8,11,7,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.2/rA:15ClNN2N2NN2C3C3C3C3C3HHHH/rB:;s2;;;s4;s2s4;s5s7;s8;s2s6;s1s3s9;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; 1.7830337 0.7143579 0.5100218 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= 3081 NPrTT= 15818 LenC2= 2864 LenP2D= 10328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.39D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 121 121 123 123 123 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -925.897143353303 -925.859357219233 0.037786134070 -925.940625830919 -0.081268611686 -925.949797592466 -0.009171761547 -926.016985193852 -0.067187601386 -926.018642618052 -0.001657424200 -926.019300371296 -0.000657753244 -926.019389642236 -0.000089270940 -926.019393921888 -0.000004279653 -926.019438897649 -0.000044975761 -926.019438751362 0.000000146287 -926.019438936739 -0.000000185377 -926.019439056007 -0.000000119268 -926.019439066934 -0.000000010927 -926.019439070177 -0.000000003243 -926.019439070298 -0.000000000121 -926.019439070313 -0.000000000015 -926.019439070322 -0.000000000010 -926.019439070 18 9.227454712196e+02 -3.473680657333e+03 9.774981398132e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104053. IVT= 67924 IEndB= 67924 NGot= 939524096 MDV= 907444172 LenX= 907444172 LenY= 907427855 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= 8001 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33040853. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.44D-15 2.08D-09 XBig12= 3.91D+02 1.11D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.44D-15 2.08D-09 XBig12= 1.56D+02 2.92D+00. 45 vectors produced by pass 2 Test12= 7.44D-15 2.08D-09 XBig12= 1.07D+00 2.40D-01. 45 vectors produced by pass 3 Test12= 7.44D-15 2.08D-09 XBig12= 1.94D-03 7.78D-03. 42 vectors produced by pass 4 Test12= 7.44D-15 2.08D-09 XBig12= 5.65D-07 1.02D-04. 10 vectors produced by pass 5 Test12= 7.44D-15 2.08D-09 XBig12= 5.53D-11 8.88D-07. 2 vectors produced by pass 6 Test12= 7.44D-15 2.08D-09 XBig12= 1.40D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 234 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.811 1.206 114.467 -0.005 -0.008 38.682 318.256 -15.588 264.668 -0.002 -0.020 57.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT401.200S 2018-02-15T13:41:08.000+01:00 -100.72476 -14.12734 -14.06810 -14.06021 -14.03905 -14.03700 -10.02347 -10.01584 -9.99423 -9.97791 -9.94888 -9.20361 -7.02985 -7.01557 -7.01491 -1.02508 -0.94276 -0.89712 -0.83352 -0.77944 -0.77080 -0.73556 -0.63497 -0.61467 -0.59559 -0.55311 -0.52021 -0.48588 -0.47036 -0.45975 -0.43640 -0.43264 -0.38916 -0.37441 -0.36785 -0.31047 -0.29484 -0.29016 -0.26692 -0.26256 -0.25655 -0.22302 -0.21932 -0.09909 -0.06258 -0.04090 -0.02655 0.02444 0.05511 0.07100 0.08603 0.08988 0.11039 0.11761 0.14376 0.17009 0.17979 0.20213 0.21646 0.23435 0.24254 0.25814 0.27745 0.27861 0.30170 0.31762 0.32428 0.34017 0.34189 0.36843 0.37738 0.39157 0.40535 0.40836 0.41212 0.44009 0.45832 0.47130 0.49496 0.51365 0.51886 0.51999 0.54838 0.57816 0.58976 0.60270 0.63906 0.65932 0.67165 0.67958 0.68398 0.70487 0.74913 0.78078 0.79998 0.82738 0.85844 0.90239 0.90961 0.92861 0.98163 1.00795 1.07164 1.14485 1.17646 1.24474 1.30770 1.35544 1.39723 1.44385 1.48986 5.85468 5.87891 5.88922 8.78226 22.26758 22.45263 22.46848 22.59158 22.67294 31.38801 31.43832 31.45182 31.48896 31.52298 217.68263 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N N N C C C C C H H H H -0.001406 -0.286001 0.025530 -0.147027 -0.637519 -0.092720 0.194540 0.356216 -0.271204 -0.187457 -0.201222 0.267191 0.289047 0.329214 0.362818 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl N N N N N C C C C C -0.001406 -0.286001 0.025530 -0.147027 0.054513 -0.092720 0.194540 0.356216 -0.004013 0.101589 -0.201222 0.00000 7.38484493e-01 1.78455340e+00 1.37753691e-04 1.42810927e+02 1.20617819e+00 1.14467043e+02 -5.01019249e-03 -8.02075955e-03 3.86821222e+01 -9.7731 -6.1202 -0.0028 -0.0010 -0.0007 9.9036 120.4522 181.8617 198.1282 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 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 120.4475 181.8613 198.1230 221.4605 254.0408 349.9946 358.5460 481.3344 493.8668 537.2743 565.0807 595.0647 604.8770 622.7580 650.0465 718.7279 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