Gaussian 09 GINC-KIMIK2021 CBGUSER 000252263 EM64L-G09RevD.01 7-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 183.53209999999996 0 1 AuxInfo=1/0/N:11,12,8,9,10,1,5,6,7,4,2,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:17ClO1O1NNN2N2C3C3C3CC3HHHHH/rB:;;;;;s3s4;s4;s1s5s8;s2s6s8;s4;s5s6;s11;s11;s11;s5;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24637.inp" -scrdir="/scratch/" chk=000252263.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 000252263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 8 8 11 11 11 12 9 10 7 7 8 11 9 12 16 10 12 9 10 13 14 15 17 1.7105 1.2043 1.1985 1.3434 1.4308 1.4874 1.4059 1.4204 1.0202 1.4386 1.2999 1.3687 1.5057 1.1001 1.1055 1.1089 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 9 9 12 10 3 4 4 9 1 1 5 2 2 6 4 4 4 13 13 14 5 5 6 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 8 11 11 12 16 16 12 4 9 10 10 5 8 8 6 8 8 13 14 15 14 15 15 6 17 17 117.5813 125.0319 117.3101 118.1595 119.7753 122.0353 122.8529 118.1033 121.3492 118.5502 120.0925 115.5633 123.2586 121.1762 120.3319 125.0061 114.6596 110.8841 109.8263 110.7009 108.5589 108.8387 107.9545 122.9803 115.6258 121.3923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 7 7 11 11 7 7 7 8 8 8 12 12 16 16 9 9 16 16 12 12 10 10 4 4 10 10 4 4 9 9 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 12 12 9 9 9 9 10 10 10 10 3 3 9 10 9 10 13 14 15 13 14 15 1 8 1 8 6 17 6 17 2 8 5 17 1 5 1 5 2 6 2 6 -179.1734 -2.4539 -51.8606 127.1047 131.1624 -49.8723 122.2964 2.3171 -116.7967 -60.9761 179.0446 59.9308 179.1746 -0.3361 1.12 -178.3906 1.9873 -178.4773 179.9953 -0.4693 177.9429 -1.5221 -0.9387 179.5521 -2.6749 176.7972 178.3756 -2.1524 4.6225 -175.9413 -176.3988 3.0374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 102 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 17 17 17 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= 3741 NPrTT= 19181 LenC2= 3483 LenP2D= 12186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.15D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00901 0.01096 0.01196 0.01500 0.01577 0.01830 0.02015 0.02228 0.02541 0.03317 0.05738 0.07349 0.07751 0.15093 0.15703 0.15880 0.16143 0.16610 0.17232 0.22110 0.23159 0.24449 0.25009 0.25342 0.26443 0.27404 0.28839 0.31138 0.32675 0.33203 0.33325 0.33608 0.34812 0.35577 0.39612 0.42083 0.44062 0.44324 0.46778 0.49664 0.52924 0.63816 0.76764 1.01533 RFO step: Lambda=-1.89098765D-07. 1 2 3 0.00142971 0.00000211 0.00000000 0.00000204 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.41166 2.38223 2.40263 2.70759 2.67322 2.79068 2.63015 2.63681 1.93274 2.71165 2.48072 2.61438 2.84736 2.08749 2.08442 2.08130 2.07047 2.00581 2.13819 2.13735 2.08403 2.09004 2.10910 2.09146 1.99060 2.12840 2.07966 2.07454 1.99096 2.19008 2.10186 2.11418 2.12822 2.04077 1.92551 1.86653 1.90638 1.90780 1.92667 1.93012 2.17292 2.01358 2.09668 3.13556 -0.06979 -0.94513 2.15929 2.26019 -0.91857 1.96342 -0.10970 -2.19899 -1.24671 2.96336 0.87407 -3.08534 0.03190 0.05158 -3.11437 0.00215 -3.13496 -3.13472 0.01136 -3.12039 0.01687 -0.02630 3.11062 -0.10359 3.06531 3.07506 -0.03922 0.04695 -3.09027 -3.13066 0.01531 0.00000 -0.00006 0.00009 -0.00023 -0.00005 -0.00006 -0.00003 -0.00002 -0.00001 -0.00009 0.00006 -0.00004 0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00007 -0.00007 -0.00004 -0.00002 0.00006 -0.00004 0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00009 -0.00002 0.00033 -0.00063 0.00003 -0.00004 -0.00012 0.00010 -0.00003 0.00001 0.00008 -0.00007 -0.00010 -0.00002 0.00001 0.00002 -0.00001 -0.00009 0.00011 -0.00001 -0.00010 0.00012 -0.00003 0.00005 -0.00019 -0.00001 0.00019 -0.00018 -0.00003 -0.00023 0.00026 -0.00018 0.00011 0.00007 0.00008 0.00012 -0.00003 -0.00008 0.00000 -0.00009 -0.00010 0.00016 -0.00005 -0.00030 -0.00022 0.00018 0.00027 0.00009 0.00018 -0.00175 -0.00177 -0.00172 -0.00166 -0.00168 -0.00163 -0.00051 -0.00020 -0.00058 -0.00027 0.00029 0.00027 0.00037 0.00034 -0.00038 -0.00068 0.00018 0.00021 0.00013 -0.00022 0.00003 -0.00031 0.00035 0.00065 0.00044 0.00074 0.00005 -0.00002 0.00001 -0.00022 -0.00003 -0.00007 0.00000 -0.00007 0.00001 -0.00017 0.00001 -0.00001 0.00015 0.00005 -0.00006 -0.00002 0.00000 -0.00001 -0.00006 0.00012 0.00004 -0.00010 0.00006 0.00004 0.00028 -0.00003 0.00015 -0.00013 -0.00008 0.00003 0.00004 -0.00005 -0.00001 0.00006 0.00008 -0.00002 -0.00006 -0.00015 0.00003 0.00012 -0.00005 0.00007 -0.00002 -0.00006 0.00078 0.00069 0.00047 -0.00014 -0.00037 -0.00258 -0.00243 -0.00253 -0.00167 -0.00153 -0.00163 0.00041 0.00031 0.00005 -0.00005 -0.00035 -0.00001 0.00002 0.00035 -0.00004 0.00029 0.00003 -0.00032 -0.00031 -0.00021 -0.00010 0.00001 0.00024 -0.00009 0.00002 -0.00031 -0.00004 -0.00004 0.00034 -0.00085 0.00000 -0.00011 -0.00013 0.00003 -0.00003 -0.00016 0.00009 -0.00007 0.00005 0.00002 -0.00005 0.00000 -0.00001 -0.00011 0.00005 0.00011 -0.00006 0.00002 0.00004 0.00009 0.00009 -0.00004 0.00034 -0.00030 -0.00010 -0.00020 0.00030 -0.00023 0.00010 0.00012 0.00016 0.00010 -0.00010 -0.00023 0.00003 0.00003 -0.00015 0.00023 -0.00008 -0.00036 0.00057 0.00088 0.00074 -0.00005 -0.00019 -0.00433 -0.00420 -0.00425 -0.00334 -0.00321 -0.00325 -0.00010 0.00011 -0.00053 -0.00032 -0.00005 0.00026 0.00038 0.00069 -0.00042 -0.00039 0.00021 -0.00011 -0.00018 -0.00042 -0.00006 -0.00030 0.00059 0.00056 0.00046 0.00043 3.41162 2.38219 2.40298 2.70674 2.67322 2.79057 2.63003 2.63683 1.93272 2.71149 2.48081 2.61431 2.84741 2.08751 2.08436 2.08130 2.07046 2.00570 2.13824 2.13746 2.08397 2.09006 2.10914 2.09154 1.99069 2.12836 2.08000 2.07424 1.99086 2.18989 2.10216 2.11396 2.12833 2.04089 1.92568 1.86663 1.90629 1.90757 1.92670 1.93015 2.17277 2.01381 2.09660 3.13519 -0.06922 -0.94425 2.16004 2.26014 -0.91876 1.95909 -0.11390 -2.20324 -1.25004 2.96015 0.87082 -3.08544 0.03201 0.05105 -3.11469 0.00209 -3.13471 -3.13433 0.01205 -3.12080 0.01647 -0.02608 3.11050 -0.10378 3.06489 3.07500 -0.03952 0.04753 -3.08971 -3.13020 0.01575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000039 0.006377 0.001430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.153961e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 4 5 5 5 6 6 8 8 11 11 11 12 9 10 7 7 8 11 9 12 16 10 12 9 10 13 14 15 17 1.8054 1.2606 1.2714 1.4328 1.4146 1.4768 1.3918 1.3953 1.0228 1.4349 1.3127 1.3835 1.5068 1.1046 1.103 1.1014 1.0956 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 7 7 8 9 9 12 10 3 4 4 9 1 1 5 2 2 6 4 4 4 13 13 14 5 5 6 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 8 11 11 12 16 16 12 4 9 10 10 5 8 8 6 8 8 13 14 15 14 15 15 6 17 17 114.9243 122.5091 122.461 119.4063 119.7504 120.8427 119.8316 114.053 121.9486 119.1558 118.8622 114.0735 125.4824 120.4277 121.1338 121.9383 116.9275 110.3238 106.944 109.2277 109.309 110.3899 110.5878 124.4994 115.3695 120.1306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 11 7 7 11 11 7 7 7 8 8 8 12 12 16 16 9 9 16 16 12 12 10 10 4 4 10 10 4 4 9 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 12 12 9 9 9 9 10 10 10 3 3 9 10 9 10 13 14 15 13 14 15 1 8 1 8 6 17 6 17 2 8 5 17 1 5 1 5 2 6 2 179.6543 -3.9987 -54.1519 123.7185 129.4992 -52.6304 112.4956 -6.2851 -125.9929 -71.431 169.7882 50.0805 -176.7768 1.8276 2.9552 -178.4404 0.123 -179.6203 -179.606 0.6507 -178.7849 0.9663 -1.5067 178.2251 -5.9355 175.6294 176.1881 -2.247 2.6898 -177.0593 -179.3736 -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 0 183.53209999999996 AuxInfo=1/0/N:11,12,8,9,10,1,5,6,7,4,2,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:17ClO1O1NNN2N2C3C3C3CC3HHHHH/rB:;;;;;s3s4;s4;s1s5s8;s2s6s8;s4;s5s6;s11;s11;s11;s5;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.117986 0.000000 3.926253 4.753556 0.000000 3.058867 2.894446 2.181207 0.000000 2.641509 4.056248 5.457685 3.734360 0.000000 4.501028 2.295593 5.806942 3.788118 2.391107 0.000000 3.008443 3.973891 1.198453 1.343354 4.280467 4.711450 0.000000 2.714214 2.407900 3.466057 1.430763 2.417084 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22400 0.97490 1.00909 1.10239 0.90180 1.80019 1.78642 1.80162 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0.000000 1.0121608 0.7808149 0.4793802 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= 136 136 136 136 136 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3741 NPrTT= 19181 LenC2= 3477 LenP2D= 12101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.21D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1021.87946695633 -1020.45581018019 1.423656776148 -1021.52614101548 -1.070330835298 -1022.14359997475 -0.617458959265 -1022.14113705281 0.002462921940 -1022.12205424812 0.019082804687 -1022.16026122688 -0.038206978760 -1022.16119717376 -0.000935946881 -1022.16124459708 -0.000047423314 -1022.16125417678 -0.000009579701 -1022.16134684238 -0.000092665607 -1022.16134543547 0.000001406912 -1022.16134703682 -0.000001601346 -1022.16134708804 -0.000000051224 -1022.16134717389 -0.000000085842 -1022.16134718020 -0.000000006318 -1022.16134718038 -0.000000000181 -1022.16134718044 -0.000000000052 -1022.16134718042 0.000000000015 -1022.16134718 19 1.019232042345e+03 -3.998232412722e+03 1.161569688063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.78421861e+00 1.88426092e+00 3.05540619e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 0.013702747 0.041335031 -0.008129365 0.038010619 -0.066998896 0.023558767 0.112578146 -0.001884896 0.008328295 -0.027104034 -0.023075013 0.050572902 0.003570902 -0.015571341 0.003661532 -0.007401440 -0.008992346 0.001864181 -0.090590605 0.017446865 -0.051597493 0.009949642 -0.014187802 0.000431884 -0.027718935 -0.020486318 0.001462492 -0.036953915 0.067935618 -0.024370583 0.009745068 -0.007717735 0.004890065 0.003893855 0.019049613 -0.003540094 -0.001814637 0.002751670 0.000485462 -0.002165086 0.003367222 -0.004470456 -0.001225260 0.005305408 -0.002583936 -0.001675818 0.001451746 -0.000524957 0.005198753 0.000271174 -0.000038695 0.112578146 0.029820977 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1022.18398141040 -1022.18399348049 -0.000012070091 -1022.18398817109 0.000005309397 -1022.18399361613 -0.000005445035 -1022.18399386110 -0.000000244978 -1022.18399386890 -0.000000007799 -1022.18399386982 -0.000000000917 -1022.18399386991 -0.000000000090 -1022.18399386993 -0.000000000024 -1022.18399386992 0.000000000012 -1022.18399387 10 1.018574670350e+03 -3.971913521276e+03 1.148874512853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 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 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 -100.758742 -18.799947 -18.760747 -14.126830 -14.116289 -14.086188 -14.033680 -10.055034 -10.029389 -10.027751 -9.997361 -9.935204 -9.237432 -7.063894 -7.049173 -7.048649 -1.060827 -0.985048 -0.960418 -0.901812 -0.870720 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22.498621 22.548336 22.622315 31.310867 31.393565 31.469722 31.481220 41.456232 41.542305 217.687779 137.016830 29.116882 29.116977 22.049005 22.044233 22.044962 22.045111 15.956842 15.956863 15.956502 15.955135 15.956549 21.398536 20.478644 20.498283 20.498649 2.506839 2.040995 2.402744 2.139288 2.210291 2.696088 2.062521 1.819551 1.893269 1.869132 1.915754 1.673706 1.679378 1.687422 2.005681 1.596390 1.601882 1.819220 1.516558 1.681861 1.859108 1.612320 1.749331 1.760472 1.948674 2.416247 2.015860 1.982524 2.084358 2.207417 2.217871 2.524580 2.303007 2.106308 2.071950 2.685312 1.612876 2.331615 2.353291 1.621809 1.890147 2.119453 2.084998 1.735247 1.246386 1.203844 1.201995 1.618426 2.279175 1.556477 1.790624 1.883618 1.310907 1.888061 1.381053 2.105069 1.800600 2.556605 2.149143 2.043528 2.302276 2.226833 2.718051 2.004617 1.873191 2.445643 2.302990 2.381989 2.001552 2.717983 2.708386 3.441449 2.431605 2.306707 2.568183 2.560998 2.265372 2.644297 2.591860 2.710407 2.471125 2.386273 2.605256 2.529616 2.730852 2.667205 2.848558 2.603586 2.460520 2.691389 2.915875 2.594296 2.839401 3.049691 2.873861 2.764999 2.723268 2.586266 3.077548 2.829049 3.477276 3.975365 3.946663 4.255439 4.949220 5.197449 16.513244 16.569660 16.515390 34.876820 57.405473 57.399235 57.396440 57.394691 57.394907 80.071345 80.074474 80.071716 80.075034 105.848995 105.843562 561.957405 1.018574670350D+03 PT1067.300S Wed Feb 7 23:56:49 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N N N N C C C C C H H H H H 0.107023 -0.171935 -0.220923 -0.180033 -0.326994 0.013684 0.047221 0.326347 -0.152411 0.053330 -0.673449 -0.219347 0.239530 0.262898 0.303137 0.340080 0.251844 0.00000 -14.08619 -14.03368 -10.05503 -10.02939 -10.02775 -9.99736 -9.93520 -9.23743 -7.06389 -7.04917 -7.04865 -1.06083 -0.98505 -0.96042 -0.90181 -0.87072 -0.82402 -0.74795 -0.68874 -0.66249 -0.62527 -0.59145 -0.54833 -0.52614 -0.48187 -0.46754 -0.46016 -0.44137 -0.43891 -0.42358 -0.38368 -0.37495 -0.37317 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0.08755 0.03402 0.10129 0.03286 0.01040 -0.00897 -0.01172 -0.07834 0.00651 -0.04270 -0.14689 -0.85336 -0.41285 -0.14399 0.02163 0.27968 0.27934 0.73859 0.12881 -0.75555 -0.31559 0.07486 -0.43868 0.50800 0.38609 1.81342 1.01149 0.11852 0.78319 0.54839 1.24632 0.47518 0.44852 0.78888 -0.40703 0.04983 0.89655 0.04289 -0.20091 -0.66699 0.48359 -0.29030 -0.09084 0.59754 -0.17498 -0.27217 -1.40385 0.41093 0.49321 -0.37820 0.39087 0.32257 0.93721 -0.99335 -1.38473 0.13490 -0.52260 -0.63348 -0.44298 0.95599 0.36553 -0.58928 -0.48569 -0.27769 0.08738 -0.34971 0.82911 0.61254 -1.59524 -1.99390 -2.49794 1.05794 0.29405 -0.56905 -1.37131 0.66311 -0.00927 0.11565 -0.00542 0.02258 -0.00656 -0.12693 -0.19791 -0.04159 -0.02827 -0.02322 0.02866 -0.02252 -0.06563 -0.01960 -0.10005 -0.01103 -0.01261 -0.02613 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74386 1.22397 0.97524 1.00935 1.10243 0.90951 1.80062 1.78388 1.80225 0.22702 0.22865 0.22733 0.90078 0.68480 0.91707 0.88776 0.58483 0.94136 1.13255 0.85913 0.97773 0.86424 1.26300 1.09794 1.00491 0.39355 0.27101 0.35266 1.13273 0.85891 0.99134 0.92668 0.94253 1.03460 1.32186 0.19009 0.38063 0.46026 1.15939 0.83077 0.83847 0.75684 0.94019 1.12198 0.95199 0.10228 0.37030 0.11934 1.15915 0.83114 0.83312 0.70753 0.97589 1.01821 1.13165 0.06434 0.16324 0.41855 1.15981 0.83026 0.89603 0.73213 0.97859 1.07513 0.86388 0.02986 0.15319 0.26165 1.16062 0.82942 0.97247 0.86360 0.91788 0.79130 0.94211 0.01657 0.23180 0.20604 1.17428 0.81414 0.75528 0.31657 0.83047 0.89815 0.87070 -0.06552 -0.14433 0.19005 1.17447 0.81402 0.75127 0.60260 0.82223 0.83946 0.86183 0.05209 -0.00951 0.22588 1.17453 0.81405 0.79191 0.27320 0.85820 0.86861 0.76816 0.09777 0.12887 0.17597 1.17421 0.81438 0.73273 0.72418 0.93772 0.95340 0.81150 0.17769 0.19911 0.12185 1.17444 0.81432 0.78438 0.42242 0.96187 0.82507 0.77851 0.11968 0.15480 0.18700 0.50829 0.25339 0.50143 0.23405 0.49981 0.20125 0.48390 0.16601 0.51014 0.23324 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N N N N C C C C C H H H H H 0.049274 -0.216715 -0.239629 -0.191547 -0.302817 0.019466 0.068188 0.360199 -0.134359 0.048720 -0.646765 -0.222495 0.238320 0.264519 0.298936 0.350089 0.256615 0.00000 -1.83505486e+00 1.97249531e+00 2.83855866e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6642 5.0136 0.7215 6.8856 -70.8101 -82.3737 -75.5026 -14.0541 10.9150 2.5044 5.4187 -6.1449 0.7262 -14.0541 10.9150 2.5044 -71.6352 -42.6750 -6.4299 2.7597 -7.3165 2.3189 2.8384 -26.9754 -16.4476 3.4226 -1449.5637 -1090.8905 -280.0605 -145.4110 88.0663 -68.4355 138.0297 7.2411 135.1878 -419.8292 -303.9241 -230.5070 41.9807 15.1830 -17.9298 0 -1022.1839939 6.217E-9 6.635E-5 4.028707,-4.5685929,0.5398859,-10.4488818,8.1150583,1.8619472 C01 [X(C5H5Cl1N4O2)] -1.8350549 1.9724953 0.2838559 @ -0.000005642 -0.000001797 -0.000009363 -0.000042944 0.000039001 -0.000007989 0.000090851 -0.000011716 0.000010152 0.000096138 0.000030924 -0.000136530 0.000030749 0.000004486 -0.000025317 0.000133620 -0.000057088 0.000046458 -0.000218612 -0.000047085 0.000171817 0.000154350 0.000072882 -0.000007193 -0.000055894 -0.000104419 0.000012156 -0.000121705 -0.000036443 -0.000007415 -0.000001167 0.000028798 -0.000068896 -0.000059678 0.000090974 -0.000012497 0.000009440 -0.000002630 0.000008554 -0.000014568 0.000015217 -0.000002100 -0.000011441 0.000007454 0.000020265 0.000011733 -0.000002813 0.000004732 0.000004769 -0.000025744 0.000003166 183.53209999999996 AuxInfo=1/0/N:11,12,8,9,10,1,5,6,7,4,2,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:17ClO1O1NNN2N2C3C3C3CC3HHHHH/rB:;;;;;s3s4;s4;s1s5s8;s2s6s8;s4;s5s6;s11;s11;s11;s5;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000252263 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H5ClN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.53209999999996 0 1 AuxInfo=1/0/N:11,12,8,9,10,1,5,6,7,4,2,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:17ClO1O1NNN2N2C3C3C3CC3HHHHH/rB:;;;;;s3s4;s4;s1s5s8;s2s6s8;s4;s5s6;s11;s11;s11;s5;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25272.inp" -scrdir="/scratch/" chk=000252263-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 000252263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 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 (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| 0.000217 0.000071 0.035404 0.009788 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.440265e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 782.2803212526 138 320 138 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.53209999999996 AuxInfo=1/0/N:11,12,8,9,10,1,5,6,7,4,2,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:17ClO1O1NNN2N2C3C3C3CC3HHHHH/rB:;;;;;s3s4;s4;s1s5s8;s2s6s8;s4;s5s6;s11;s11;s11;s5;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.259989 0.000000 4.106573 4.767500 0.000000 3.194340 2.868102 2.270324 0.000000 2.691925 4.079187 5.504878 3.715079 0.000000 4.618562 2.349209 5.888058 3.797122 2.396917 0.000000 3.165947 3.966980 1.271419 1.432793 4.265896 4.740529 0.000000 2.841291 2.422628 3.529932 1.414605 2.408637 2.507521 2.400480 0.000000 1.805372 3.643962 4.173446 2.446691 1.391817 2.825275 2.974053 1.383473 0.000000 4.213237 1.260621 4.630955 2.519577 2.818643 1.434943 3.590842 1.506758 2.489331 0.000000 4.347903 3.015059 2.747242 1.476766 4.854643 4.527542 2.551088 2.534646 3.664822 3.153562 0.000000 4.013799 3.524840 6.185588 4.190745 1.395338 1.312739 4.950694 2.777946 2.406495 2.378330 5.148865 0.000000 4.271656 3.664159 3.405659 2.129384 4.959207 4.864716 3.226477 2.927972 3.800314 3.638834 1.104650 5.350956 0.000000 4.901362 3.826570 2.240873 2.084935 5.744591 5.494914 2.575799 3.399646 4.473386 4.084551 1.103025 6.112939 1.800754 0.000000 5.098999 2.284474 3.576574 2.113089 5.060851 4.187490 3.290570 2.768837 4.070678 2.813719 1.101378 5.051458 1.811368 1.812203 0.000000 2.743960 5.101461 6.140429 4.537317 1.022765 3.306705 4.923654 3.330057 2.096652 3.841051 5.711692 2.110999 5.731617 6.563907 6.007849 0.000000 4.797956 4.432982 7.244056 5.283824 2.111266 2.089904 5.995398 3.871000 3.368079 3.382909 6.231071 1.095646 6.395616 7.205325 6.093605 2.391766 0.000000 C5H5ClN4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.53209999999996 AuxInfo=1/0/N:11,12,8,9,10,1,5,6,7,4,2,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:17ClO1O1NNN2N2C3C3C3CC3HHHHH/rB:;;;;;s3s4;s4;s1s5s8;s2s6s8;s4;s5s6;s11;s11;s11;s5;s12;/rC:;;;;;;;;;;;;;;;;; 1.0121606 0.7808150 0.4793802 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= 3741 NPrTT= 19181 LenC2= 3477 LenP2D= 12101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.21D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1021.88035550769 -1020.32627774325 1.554077764443 -1021.43673540115 -1.110457657903 -1022.16596276990 -0.729227368754 -1022.15424987034 0.011712899566 -1022.13267175095 0.021578119390 -1022.18226332120 -0.049591570253 -1022.18388875438 -0.001625433176 -1022.18397791484 -0.000089160457 -1022.18399343233 -0.000015517490 -1022.18399580160 -0.000002369274 -1022.18400175229 -0.000005950689 -1022.18400157414 0.000000178150 -1022.18400157617 -0.000000002034 -1022.18400185107 -0.000000274898 -1022.18400196207 -0.000000111002 -1022.18400196458 -0.000000002510 -1022.18400196461 -0.000000000025 -1022.18400196461 -0.000000000007 -1022.18400196464 -0.000000000025 -1022.18400196 20 1.018574688727e+03 -3.971913445445e+03 1.148874433501e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418772. IVT= 77596 IEndB= 77596 NGot= 939524096 MDV= 893448065 LenX= 893448065 LenY= 893428580 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= 9591 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346492. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.00D-15 1.85D-09 XBig12= 4.20D+02 1.16D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.00D-15 1.85D-09 XBig12= 2.98D+02 3.62D+00. 51 vectors produced by pass 2 Test12= 8.00D-15 1.85D-09 XBig12= 1.26D+00 3.46D-01. 51 vectors produced by pass 3 Test12= 8.00D-15 1.85D-09 XBig12= 1.87D-03 6.26D-03. 46 vectors produced by pass 4 Test12= 8.00D-15 1.85D-09 XBig12= 6.60D-07 6.60D-05. 14 vectors produced by pass 5 Test12= 8.00D-15 1.85D-09 XBig12= 5.56D-11 9.33D-07. 3 vectors produced by pass 6 Test12= 8.00D-15 1.85D-09 XBig12= 7.11D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 267 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.520 -1.083 120.481 -2.056 -2.578 55.091 300.579 -7.989 310.203 -28.336 -8.455 98.097 (Enter /mnt/data/applications/G09/g09/l716.exe) PT538.100S Wed Feb 7 23:59:09 2018 -100.75874 -18.79995 -18.76075 -14.12683 -14.11629 -14.08619 -14.03368 -10.05504 -10.02939 -10.02775 -9.99737 -9.93520 -9.23743 -7.06389 -7.04917 -7.04865 -1.06083 -0.98505 -0.96042 -0.90181 -0.87072 -0.82402 -0.74795 -0.68874 -0.66249 -0.62527 -0.59145 -0.54833 -0.52614 -0.48187 -0.46754 -0.46016 -0.44137 -0.43891 -0.42358 -0.38368 -0.37495 -0.37317 -0.36321 -0.35232 -0.33922 -0.32201 -0.29963 -0.26634 -0.25482 -0.23586 -0.21974 -0.20541 -0.11687 -0.09820 -0.09230 -0.07224 0.01099 0.02687 0.06735 0.08432 0.09309 0.11494 0.12955 0.13941 0.15915 0.16672 0.17907 0.18761 0.19222 0.21379 0.22283 0.23080 0.23577 0.24703 0.27346 0.28946 0.30163 0.31475 0.32225 0.34015 0.35293 0.36030 0.37738 0.40896 0.42021 0.45127 0.46553 0.46742 0.48345 0.49893 0.50267 0.50747 0.55043 0.58317 0.60453 0.61526 0.62709 0.65048 0.66803 0.68853 0.69169 0.71958 0.72695 0.73435 0.74377 0.77798 0.79882 0.83422 0.85051 0.89501 0.91585 0.92677 0.93494 0.98047 1.02362 1.08985 1.11107 1.12940 1.13175 1.15001 1.19070 1.32257 1.33072 1.44821 1.58082 1.68989 5.83324 5.85775 5.86504 8.78200 22.26975 22.39794 22.49862 22.54834 22.62231 31.31086 31.39357 31.46973 31.48122 41.45623 41.54230 217.68778 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N N N N C C C C C H H H H H 0.049288 -0.216743 -0.239640 -0.191510 -0.302876 0.019423 0.068188 0.360015 -0.134202 0.048809 -0.646734 -0.222476 0.238313 0.264513 0.298932 0.350084 0.256618 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O N N N N C C C C C 0.049288 -0.216743 -0.239640 -0.191510 0.047207 0.019423 0.068188 0.360015 -0.134202 0.048809 0.155024 0.034142 0.00000 -1.62024918e+00 1.97131028e+00 9.09586612e-01 1.37519517e+02 -1.08266311e+00 1.20481347e+02 -2.05575197e+00 -2.57775215e+00 5.50905479e+01 -7.0268 -2.8403 -0.0008 -0.0008 -0.0005 9.7393 55.4291 67.7465 103.4215 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 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 55.4137 67.7412 103.3851 121.7572 149.6286 155.6025 244.2088 284.9483 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