Gaussian 09 GINC-KIMIK2065 CBGUSER 000291146 EM64L-G09RevD.01 11-Apr-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 219.56419999999991 0 1 AuxInfo=1/0/N:14,15,13,11,12,9,10,8,1,5,6,4,7,2,3/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,14.1,15.1/rA:24ClO1O1NN2N2NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s4s5;s2s3;s5;s7;s1s8;s8;s9s10;s9s11;s4;s4;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14073.inp" -scrdir="/scratch/" chk=000291146.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 4 5 5 7 8 8 9 9 10 11 11 12 13 14 14 14 15 15 15 10 7 7 6 14 15 6 8 9 10 11 12 13 12 13 16 17 18 19 20 21 22 23 24 1.7128 1.2213 1.2204 1.3274 1.4859 1.4867 1.2816 1.4232 1.475 1.4183 1.4108 1.4053 1.4046 1.3907 1.3912 1.0917 1.0979 1.0965 1.0996 1.104 1.1084 1.1043 1.1067 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 6 14 6 4 2 2 3 5 5 10 7 7 12 1 1 8 8 8 13 9 9 10 9 9 11 4 4 4 19 19 20 4 4 4 22 22 23 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 15 8 5 3 9 9 10 11 11 12 13 13 8 12 12 13 16 16 10 17 17 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 124.0014 114.2113 116.0401 117.8197 118.0355 124.684 117.5527 117.7632 116.5832 124.1297 119.0714 119.2662 119.4897 121.244 120.1387 118.8951 120.9655 120.3731 119.5389 120.088 118.7904 120.0655 121.1439 119.5525 119.6244 120.8231 110.3329 112.2783 109.7656 109.3063 108.1168 106.9007 108.7347 111.1984 112.0778 107.6486 109.1001 107.9667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 14 15 6 6 6 15 15 15 6 6 6 14 14 14 8 6 6 2 2 3 3 5 5 11 11 5 5 10 10 7 7 13 13 7 7 12 12 1 1 8 8 8 8 16 16 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 6 6 14 14 14 14 14 14 15 15 15 15 15 15 6 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 5 5 19 20 21 19 20 21 22 23 24 22 23 24 4 10 11 12 13 12 13 1 12 1 12 13 16 13 16 10 17 10 17 11 18 11 18 9 17 9 17 9 18 9 18 7.5251 159.6444 -168.1164 69.6856 -49.0686 40.2225 -81.9755 159.2703 141.0838 22.73 -98.2236 -64.4776 177.1685 56.215 167.5705 145.3788 -40.0229 179.9533 -0.1438 -0.0761 179.8268 -6.0804 174.2367 179.0347 -0.6483 -173.8981 6.0358 0.5745 -179.4915 -179.9876 0.1199 0.1114 -179.7812 179.918 -0.1214 -0.1811 179.7794 -179.3795 0.5119 0.3074 -179.8012 -0.169 179.8709 179.8974 -0.0627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 144 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5507 LenP2D= 18150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.12D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00213 0.00582 0.00700 0.00858 0.01629 0.01829 0.01930 0.02025 0.02046 0.02082 0.02104 0.02134 0.02137 0.03666 0.06161 0.07175 0.07285 0.07392 0.07578 0.09673 0.15533 0.15814 0.15957 0.16002 0.16011 0.16051 0.16142 0.16365 0.16534 0.19216 0.22152 0.22840 0.24478 0.24998 0.25008 0.25111 0.25390 0.26046 0.27250 0.30643 0.32770 0.32959 0.33195 0.33225 0.33320 0.33396 0.33684 0.33935 0.34026 0.34100 0.34623 0.34659 0.35581 0.40522 0.41731 0.43958 0.44232 0.44382 0.45643 0.47678 0.51908 0.60946 0.78680 0.86908 0.95001 RFO step: Lambda=-3.20560394D-07. 1 2 3 0.00249901 0.00000332 0.00000000 0.00000234 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3.43056 2.44641 2.44542 2.54984 2.78810 2.77184 2.50896 2.67469 2.78590 2.69911 2.70418 2.66901 2.67447 2.64688 2.64501 2.06612 2.06409 2.06519 2.08018 2.08740 2.08750 2.08961 2.07858 2.08950 2.13235 2.03078 2.12004 1.97573 1.96270 2.16242 2.05805 2.06272 2.04907 2.18579 2.04832 2.07317 2.08601 2.12400 2.09175 2.05829 2.13314 2.12088 2.05568 2.10662 2.06468 2.09175 2.12676 2.07534 2.08010 2.12775 1.89412 1.92529 1.92424 1.92680 1.92789 1.86574 1.93331 1.88636 1.93348 1.90735 1.89563 1.90749 -0.00086 -3.13614 -3.13426 1.03599 -1.02062 0.00071 -2.11223 2.11434 2.08314 -0.00590 -2.09521 -1.05219 -3.14123 1.05264 -3.13750 -3.12395 0.02079 -3.14003 0.00097 0.00130 -3.14089 0.00392 -3.13838 -3.14057 0.00032 3.13797 -0.00299 -0.00048 -3.14143 3.14056 -0.00115 -0.00042 3.14105 -3.14071 0.00007 0.00027 3.14104 3.14102 -0.00045 0.00012 -3.14135 0.00019 -3.14056 3.14113 0.00038 -0.00004 -0.00005 -0.00006 -0.00024 0.00007 0.00002 0.00020 -0.00013 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00005 0.00006 -0.00011 -0.00018 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00005 0.00000 0.00001 -0.00001 -0.00002 -0.00004 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00018 -0.00020 -0.00038 0.00003 -0.00006 0.00013 -0.00021 -0.00029 0.00010 -0.00012 0.00012 0.00011 0.00002 -0.00007 0.00001 0.00002 0.00005 -0.00001 0.00003 0.00003 -0.00003 0.00001 0.00000 0.00014 0.00021 -0.00035 -0.00035 0.00018 -0.00010 0.00008 0.00002 0.00002 0.00002 -0.00004 0.00026 0.00013 -0.00039 0.00022 -0.00020 -0.00002 -0.00002 0.00012 -0.00010 0.00020 0.00001 -0.00021 0.00029 -0.00015 -0.00014 0.00014 -0.00004 0.00013 -0.00002 0.00000 -0.00022 -0.00009 0.00009 -0.00005 0.00000 0.00002 0.00004 0.00028 -0.00083 -0.00085 -0.00089 -0.00068 0.00032 0.00028 0.00049 0.00053 0.00053 0.00045 -0.00058 -0.00058 -0.00065 -0.00043 -0.00201 -0.00261 -0.00008 -0.00006 -0.00003 -0.00001 -0.00053 -0.00042 0.00003 0.00014 0.00052 0.00047 -0.00008 -0.00014 0.00003 0.00002 0.00001 0.00000 0.00002 0.00005 0.00004 0.00007 0.00001 0.00001 -0.00010 -0.00009 0.00000 -0.00003 0.00005 0.00002 -0.00002 0.00006 0.00007 -0.00020 0.00013 0.00012 0.00024 -0.00003 -0.00001 -0.00005 0.00007 -0.00007 -0.00005 -0.00004 0.00003 -0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00003 0.00012 -0.00015 -0.00016 -0.00009 0.00013 -0.00008 -0.00005 0.00000 0.00002 -0.00002 -0.00010 0.00000 0.00010 -0.00015 0.00018 -0.00003 0.00007 0.00002 -0.00009 0.00002 0.00010 -0.00012 -0.00014 0.00012 0.00002 -0.00017 -0.00029 0.00009 0.00031 -0.00004 0.00010 0.00007 0.00000 -0.00015 -0.00001 0.00006 0.00003 0.00054 0.00060 -0.00210 -0.00220 -0.00220 -0.00217 -0.00227 -0.00226 -0.00112 -0.00115 -0.00110 -0.00106 -0.00109 -0.00104 0.00014 -0.00108 -0.00107 -0.00004 -0.00001 -0.00004 -0.00001 -0.00021 -0.00019 -0.00021 -0.00020 0.00012 0.00010 0.00013 0.00011 0.00008 0.00013 0.00005 0.00010 -0.00015 -0.00005 -0.00012 -0.00002 0.00013 0.00008 0.00011 0.00006 0.00003 -0.00008 0.00005 -0.00005 -0.00011 -0.00012 -0.00013 -0.00058 0.00016 0.00006 0.00037 -0.00023 -0.00030 0.00005 -0.00005 0.00005 0.00006 -0.00002 -0.00004 0.00000 0.00004 0.00005 -0.00005 0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00018 0.00033 -0.00050 -0.00051 0.00009 0.00003 0.00000 -0.00003 0.00002 0.00004 -0.00006 0.00016 0.00013 -0.00029 0.00007 -0.00002 -0.00006 0.00005 0.00014 -0.00019 0.00022 0.00010 -0.00032 0.00015 -0.00002 -0.00012 -0.00002 -0.00033 0.00022 0.00029 -0.00003 -0.00012 -0.00003 0.00009 -0.00020 -0.00001 0.00008 0.00007 0.00082 -0.00023 -0.00295 -0.00309 -0.00288 -0.00185 -0.00199 -0.00177 -0.00060 -0.00063 -0.00065 -0.00164 -0.00167 -0.00169 -0.00029 -0.00309 -0.00368 -0.00012 -0.00007 -0.00007 -0.00002 -0.00073 -0.00061 -0.00019 -0.00006 0.00064 0.00057 0.00004 -0.00003 0.00010 0.00015 0.00006 0.00010 -0.00012 0.00001 -0.00007 0.00006 0.00014 0.00009 0.00001 -0.00003 0.00002 -0.00011 0.00010 -0.00004 3.43045 2.44629 2.44528 2.54926 2.78825 2.77189 2.50933 2.67446 2.78560 2.69915 2.70413 2.66906 2.67453 2.64686 2.64497 2.06612 2.06414 2.06523 2.08013 2.08743 2.08749 2.08959 2.07858 2.08948 2.13253 2.03111 2.11954 1.97521 1.96279 2.16245 2.05805 2.06269 2.04909 2.18583 2.04826 2.07333 2.08615 2.12371 2.09183 2.05827 2.13309 2.12093 2.05582 2.10644 2.06490 2.09185 2.12644 2.07549 2.08008 2.12762 1.89409 1.92496 1.92446 1.92709 1.92786 1.86561 1.93329 1.88644 1.93328 1.90734 1.89571 1.90755 -0.00004 -3.13637 -3.13721 1.03290 -1.02350 -0.00115 -2.11422 2.11257 2.08254 -0.00653 -2.09586 -1.05383 3.14028 1.05096 -3.13779 -3.12704 0.01711 -3.14015 0.00089 0.00124 -3.14090 0.00319 -3.13899 -3.14076 0.00026 3.13861 -0.00242 -0.00043 -3.14146 3.14066 -0.00100 -0.00037 3.14115 -3.14083 0.00007 0.00020 3.14110 3.14116 -0.00036 0.00013 -3.14138 0.00022 -3.14067 3.14123 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000043 0.009323 0.002499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.360142e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 4 5 5 7 8 8 9 9 10 11 11 12 13 14 14 14 15 15 15 10 7 7 6 14 15 6 8 9 10 11 12 13 12 13 16 17 18 19 20 21 22 23 24 1.8154 1.2946 1.2941 1.3493 1.4754 1.4668 1.3277 1.4154 1.4742 1.4283 1.431 1.4124 1.4153 1.4007 1.3997 1.0933 1.0923 1.0928 1.1008 1.1046 1.1047 1.1058 1.0999 1.1057 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 6 14 6 4 2 2 3 5 5 10 7 7 12 1 1 8 8 8 13 9 9 10 9 9 11 4 4 4 19 19 20 4 4 4 22 22 23 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 15 8 5 3 9 9 10 11 11 12 13 13 8 12 12 13 16 16 10 17 17 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 122.1746 116.355 121.4694 113.201 112.4544 123.8973 117.9177 118.185 117.4031 125.2363 117.3604 118.7838 119.5198 121.6963 119.8485 117.9314 122.2201 121.5176 117.7817 120.7007 118.2974 119.8482 121.8544 118.9082 119.1809 121.9109 108.5248 110.311 110.2511 110.3975 110.4601 106.8988 110.7706 108.0802 110.7804 109.2829 108.6118 109.2909 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 15 6 6 6 15 15 15 6 6 6 14 14 14 8 6 6 2 2 3 3 5 5 11 11 5 5 10 10 7 7 13 13 7 7 12 12 1 1 8 8 8 8 16 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 6 6 14 14 14 14 14 14 15 15 15 15 15 15 6 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 5 5 19 20 21 19 20 21 22 23 24 22 23 24 4 10 11 12 13 12 13 1 12 1 12 13 16 13 16 10 17 10 17 11 18 11 18 9 17 9 17 9 18 9 -0.0493 -179.6878 -179.5798 59.3579 -58.4774 0.0404 -121.0218 121.1428 119.3551 -0.338 -120.0467 -60.2862 180.0207 60.3121 -179.7654 -178.9893 1.1912 -179.9104 0.0554 0.0747 -179.9595 0.2245 -179.8158 -179.9415 0.0181 179.7923 -0.1713 -0.0272 -179.9909 179.9409 -0.066 -0.0241 179.969 -179.9493 0.0038 0.0154 179.9686 179.9672 -0.0258 0.0068 -179.9862 0.0111 -179.9407 179.9737 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22404 0.97444 1.00964 1.09189 0.91719 1.80065 1.78615 1.80207 0.22690 0.22806 0.22746 0.90340 0.71947 0.91389 0.86841 0.57603 0.94973 1.13259 0.85894 0.98128 0.90551 1.30866 0.99280 1.05030 0.39460 0.20961 0.35766 1.13259 0.85894 0.98127 0.90537 1.25294 1.04940 1.04987 0.36131 0.24214 0.35701 1.15934 0.83098 0.84534 0.67013 0.90054 1.08580 1.03912 0.03086 0.26240 0.22393 1.15969 0.83031 0.87970 0.81564 0.92041 1.01302 0.98745 0.07094 0.20103 0.27971 1.15996 0.83009 0.91171 0.80558 0.87786 0.98012 0.99029 -0.02018 0.20941 0.24412 1.15949 0.83052 0.90072 0.55800 1.03244 0.96764 0.98595 0.18930 0.04906 0.29559 1.17437 0.81393 0.77086 0.31084 0.84930 0.93356 0.80014 -0.00424 -0.22745 0.19328 1.17434 0.81400 0.76753 0.34922 0.78364 0.95309 0.85744 -0.04015 -0.26797 0.22855 1.17432 0.81388 0.74337 0.69900 0.93850 0.82737 0.84712 0.08406 -0.05699 0.26293 1.17433 0.81407 0.75242 0.53121 0.93141 0.92773 0.77558 0.05113 0.09017 0.24006 1.17433 0.81402 0.75133 0.54219 0.92336 0.94685 0.76391 0.10407 0.15078 0.20409 1.17436 0.81406 0.75421 0.55304 0.92987 0.94786 0.74966 0.09783 0.13326 0.21870 1.17424 0.81443 0.73598 0.69290 0.92541 0.86780 0.89955 0.18924 0.13819 0.19173 1.17427 0.81440 0.73831 0.68577 0.89557 0.92616 0.86098 0.16330 0.19012 0.14288 0.51130 0.22795 0.50151 0.19590 0.50573 0.21105 0.51064 0.26038 0.50660 0.24089 0.50324 0.22659 0.51092 0.25504 0.50468 0.23047 0.51071 0.25144 9.0398 1.2092 -0.3595 9.1274 -90.2077 -93.1652 -92.3707 4.4920 -1.5369 -0.6510 1.7068 -1.2506 -0.4562 4.4920 -1.5369 -0.6510 268.8463 65.7383 2.1783 1.9780 19.3147 -11.9769 -5.7183 20.1778 -1.2908 -4.8156 -4901.6015 -1060.0014 -199.1793 77.7833 59.9979 -9.7890 34.1853 84.4925 31.5386 -1029.3909 -798.2746 -218.7483 -19.2861 20.8805 -4.0976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.56419999999991 AuxInfo=1/0/N:14,15,13,11,12,9,10,8,1,5,6,4,7,2,3/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,14.1,15.1/rA:24ClO1O1NN2N2NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s4s5;s2s3;s5;s7;s1s8;s8;s9s10;s9s11;s4;s4;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.401852 0.000000 5.303831 2.284544 0.000000 4.975879 8.283910 8.543626 0.000000 3.000163 6.448330 6.410794 2.225288 0.000000 4.327197 6.937934 7.282628 1.349319 1.327685 0.000000 5.243410 1.294583 1.294058 7.732581 5.718727 6.419248 0.000000 2.813655 5.046281 5.045415 3.500731 1.415385 2.290568 4.306184 0.000000 4.078954 2.374121 2.376990 6.271835 4.244920 4.971174 1.474232 2.831959 0.000000 1.815373 4.788605 4.167007 4.654844 2.429866 3.595781 3.760384 1.428306 2.415014 0.000000 4.127194 4.177928 4.800916 4.113427 2.527480 2.764637 3.772715 1.430989 2.424308 2.442637 0.000000 2.763975 3.645944 2.767224 5.934896 3.735022 4.766868 2.484622 2.476943 1.412381 1.400669 2.834071 0.000000 4.635340 2.779079 3.656641 5.511427 3.794096 4.163300 2.496482 2.470007 1.415268 2.820122 1.399679 2.469476 0.000000 4.629404 9.081052 8.991277 1.475397 2.642166 2.473387 8.355621 4.057337 6.883186 4.867624 5.033839 6.253028 6.380858 0.000000 6.427133 9.106858 9.645178 1.466792 3.570214 2.393611 8.720060 4.684154 7.302528 5.961786 4.965748 7.160378 6.341782 2.566667 0.000000 4.981142 4.851128 5.779349 3.737503 2.763661 2.448745 4.664760 2.168322 3.424693 3.426884 1.093342 3.927204 2.171894 4.906902 4.301229 0.000000 2.907192 3.973621 2.426367 6.837824 4.613453 5.740218 2.688055 3.473225 2.173361 2.183984 3.926115 1.092271 3.452114 6.996287 8.124496 5.019343 0.000000 5.727477 2.434585 3.979420 6.193910 4.704934 4.855190 2.694621 3.469874 2.169222 3.912527 2.184160 3.447451 1.092849 7.205515 6.836587 2.535599 4.335883 0.000000 5.656679 10.132662 10.090022 2.102503 3.719376 3.353806 9.438076 5.133426 7.964279 5.968052 6.035486 7.353724 7.405735 1.100783 2.599141 5.798445 8.091260 8.184057 0.000000 4.192252 8.947505 8.709846 2.127994 2.634979 2.795385 8.153912 3.962974 6.703352 4.595313 5.052383 5.972426 6.330819 1.104605 3.295810 5.065401 6.642707 7.210704 1.810927 0.000000 4.154756 8.947153 8.698120 2.127280 2.623400 2.788894 8.147579 3.953247 6.696122 4.575327 5.054139 5.956093 6.331538 1.104655 3.295901 5.075256 6.621812 7.216561 1.811655 1.774768 0.000000 6.943928 9.794296 10.307118 2.127109 4.213099 3.130159 9.399907 5.360729 7.984558 6.588987 5.681783 7.806390 7.045255 2.876659 1.105776 5.030884 8.745921 7.536506 2.649979 3.822129 3.380082 0.000000 6.720278 8.542673 9.321265 2.088723 3.732494 2.412713 8.298251 4.575121 6.946505 5.957549 4.532714 7.017120 5.837901 3.457823 1.099939 3.692758 8.045149 6.182956 3.661210 4.096388 4.095888 1.798867 0.000000 6.965432 9.792185 10.314901 2.127184 4.218915 3.134400 9.403145 5.366102 7.988466 6.601270 5.677987 7.817023 7.042276 2.876960 1.105716 5.018554 8.760033 7.528407 2.650911 3.379607 3.822716 1.796050 1.798907 0.000000 1.0220110 0.2529383 0.2032861 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5498 LenP2D= 18112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.45D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1138.32269098775 -1138.44377294721 -0.121081959458 -1138.60023595396 -0.156463006751 -1137.91828845476 0.681947499199 -1138.58006243233 -0.661773977566 -1138.65596380473 -0.075901372408 -1138.65909882870 -0.003135023965 -1138.66647791946 -0.007379090756 -1138.66667509311 -0.000197173658 -1138.66668446604 -0.000009372930 -1138.66668595851 -0.000001492468 -1138.66686406095 -0.000178102433 -1138.66686410420 -0.000000043259 -1138.66686401274 0.000000091467 -1138.66686421990 -0.000000207162 -1138.66686429848 -0.000000078585 -1138.66686430106 -0.000000002580 -1138.66686430124 -0.000000000174 -1138.66686430128 -0.000000000040 -1138.66686430127 0.000000000007 -1138.66686430 20 1.135218851264e+03 -4.766149154795e+03 1.448340526985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.55651558e+00 4.75742056e-01 -1.41448155e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.020363828 -0.042801403 -0.001963679 -0.036490085 0.090090461 0.002801233 -0.049830039 -0.084582300 -0.002319409 0.032798847 -0.008383330 -0.007058501 -0.014885816 -0.022773033 0.021968800 -0.015877825 0.031446360 -0.023734676 0.071700507 -0.004700793 -0.000205627 0.020706785 -0.003817074 -0.002511926 0.009258477 -0.000276090 -0.000105961 -0.014834469 0.031006665 0.003082745 0.005271329 0.005457060 -0.001409527 -0.011538139 -0.005634477 -0.000049819 -0.009719106 0.011440939 -0.000028508 -0.008445531 -0.001148797 0.012022912 -0.000792540 0.010252189 0.004700261 0.002588632 0.000170626 0.000396361 0.001239915 0.003080220 -0.000140072 -0.000250624 -0.002499591 -0.000110944 0.000909653 0.003247821 -0.002943960 -0.000760844 -0.000954806 -0.003374558 0.000017082 0.001032244 -0.004133291 0.001388732 -0.001470770 -0.000525930 -0.002999081 -0.004437319 0.005241244 0.000180314 -0.003744803 0.000402831 0.090090461 0.021540069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1138.69213175668 -1138.69229210370 -0.000160347026 -1138.69229411778 -0.000002014075 -1138.69229370969 0.000000408085 -1138.69229409215 -0.000000382453 -1138.69229546258 -0.000001370431 -1138.69236656427 -0.000071101686 -1138.69236669008 -0.000000125819 -1138.69236637332 0.000000316765 -1138.69236673650 -0.000000363177 -1138.69236673969 -0.000000003196 -1138.69236674177 -0.000000002078 -1138.69236674191 -0.000000000141 -1138.69236674193 -0.000000000015 -1138.69236674194 -0.000000000011 -1138.69236674 15 1.134432595599e+03 -4.741232441274e+03 1.436527858965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22401 0.97472 1.01004 1.09247 0.92160 1.80079 1.78618 1.80037 0.22728 0.22864 0.22791 0.90037 0.71230 0.88865 0.90394 0.64284 0.93237 1.13276 0.85883 0.99065 0.92994 1.30114 0.94825 1.03661 0.41838 0.23925 0.36053 1.13276 0.85883 0.99071 0.92994 1.22653 1.02155 1.03808 0.37805 0.27801 0.36059 1.15930 0.83104 0.84227 0.65500 0.90903 0.98931 1.13308 0.03452 0.12355 0.35827 1.15985 0.83008 0.89217 0.84568 0.92354 1.03769 0.91654 0.08251 0.14308 0.29787 1.16009 0.82994 0.91722 0.85435 0.86141 1.08131 0.85702 -0.00610 0.20577 0.25537 1.15966 0.83047 0.89374 0.64712 1.00335 0.94448 0.96206 0.17491 0.08079 0.28523 1.17439 0.81396 0.77101 0.33763 0.86119 0.90964 0.80453 0.00769 -0.12891 0.16130 1.17438 0.81402 0.76822 0.35595 0.77641 0.93882 0.86402 -0.07090 -0.20033 0.17313 1.17446 0.81389 0.74051 0.73374 0.92507 0.78838 0.82795 0.05857 -0.02703 0.22102 1.17435 0.81409 0.75151 0.54779 0.93090 0.90728 0.78468 0.00795 0.11165 0.22211 1.17435 0.81402 0.75385 0.54906 0.92302 0.92319 0.77972 0.10460 0.15388 0.19786 1.17438 0.81405 0.75393 0.56544 0.92566 0.92451 0.76738 0.09946 0.13613 0.20670 1.17425 0.81440 0.73940 0.68629 0.92788 0.80928 0.95488 0.18769 0.09427 0.22393 1.17425 0.81444 0.73941 0.68654 0.90698 0.84329 0.94373 0.16029 0.13837 0.19031 0.50979 0.21568 0.50207 0.18823 0.50625 0.20785 0.51134 0.26582 0.50401 0.22596 0.50383 0.22554 0.50923 0.24985 0.50712 0.22987 0.50925 0.24993 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O N N N N C C C C C C C C H H H H H H H H H -0.018340 -0.216342 -0.215054 -0.035346 -0.129010 -0.016383 0.018189 0.287552 0.406285 -0.256550 -0.252305 -0.373553 -0.367641 -0.612260 -0.597601 0.274523 0.309702 0.285894 0.222841 0.270030 0.270626 0.240915 0.263011 0.240818 0.00000 3.93363373e+00 6.67468610e-01 -3.48809048e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.9983 1.6965 -0.8866 10.1799 -90.0857 -93.2204 -93.8428 6.7174 -2.0925 -0.3665 2.2973 -0.8374 -1.4598 6.7174 -2.0925 -0.3665 291.2096 71.1681 -31.4714 7.9713 24.2699 -20.9025 -9.3481 21.4086 -15.1652 -6.7303 -4882.7045 -1129.3061 -247.3770 115.8761 39.6060 3.4935 174.3165 74.1810 190.0701 -999.5798 -839.9037 -231.2426 62.9587 14.3022 -6.5916 0 -1138.6923667 3.669E-9 7.637E-5 1.7079658,-0.6226046,-1.0853611,4.9942448,-1.5557555,-0.2724994 C01 [X(C8H9Cl1N4O2)] 3.9336337 0.6674686 -0.348809 @ -0.000005774 0.000031400 -0.000018852 0.000022468 -0.000047577 0.000019279 0.000034317 0.000035752 -0.000015437 -0.000372335 0.000114189 0.000000556 -0.000174377 -0.000189893 0.000106058 0.000284825 0.000143069 -0.000081995 -0.000034373 -0.000008545 0.000000870 0.000101535 0.000028411 -0.000037738 -0.000067584 0.000002276 0.000001645 -0.000008960 -0.000102499 0.000032805 0.000054610 -0.000037104 0.000018987 0.000026023 0.000077714 -0.000027314 -0.000000470 -0.000014060 0.000003680 0.000124931 -0.000067667 0.000020545 0.000080819 0.000017109 -0.000004825 -0.000011659 0.000016358 -0.000002907 0.000018325 -0.000031356 0.000004602 0.000002667 0.000010431 -0.000000693 -0.000013253 0.000023350 0.000002975 -0.000032013 0.000010021 -0.000013667 0.000006571 -0.000001876 -0.000018856 -0.000021206 0.000000888 0.000001185 -0.000003757 0.000004009 0.000001887 -0.000011332 -0.000014400 0.000007212 219.56419999999991 AuxInfo=1/0/N:14,15,13,11,12,9,10,8,1,5,6,4,7,2,3/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,14.1,15.1/rA:24ClO1O1NN2N2NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s4s5;s2s3;s5;s7;s1s8;s8;s9s10;s9s11;s4;s4;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000291146 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H9ClN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.56419999999991 0 1 AuxInfo=1/0/N:14,15,13,11,12,9,10,8,1,5,6,4,7,2,3/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,14.1,15.1/rA:24ClO1O1NN2N2NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s4s5;s2s3;s5;s7;s1s8;s8;s9s10;s9s11;s4;s4;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14819.inp" -scrdir="/scratch/" chk=000291146-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000367 0.000079 0.055677 0.019271 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.601006e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1031.5795630742 176 408 176 59 59 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.56419999999991 AuxInfo=1/0/N:14,15,13,11,12,9,10,8,1,5,6,4,7,2,3/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,14.1,15.1/rA:24ClO1O1NN2N2NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s4s5;s2s3;s5;s7;s1s8;s8;s9s10;s9s11;s4;s4;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.401853 0.000000 5.303832 2.284544 0.000000 4.975879 8.283910 8.543626 0.000000 3.000163 6.448330 6.410794 2.225288 0.000000 4.327197 6.937934 7.282629 1.349319 1.327686 0.000000 5.243410 1.294583 1.294058 7.732581 5.718726 6.419247 0.000000 2.813656 5.046282 5.045415 3.500731 1.415384 2.290567 4.306184 0.000000 4.078955 2.374121 2.376990 6.271835 4.244919 4.971173 1.474232 2.831959 0.000000 1.815373 4.788605 4.167007 4.654844 2.429866 3.595781 3.760384 1.428306 2.415014 0.000000 4.127195 4.177929 4.800917 4.113427 2.527480 2.764636 3.772715 1.430990 2.424308 2.442637 0.000000 2.763976 3.645943 2.767223 5.934897 3.735022 4.766868 2.484621 2.476944 1.412381 1.400669 2.834071 0.000000 4.635341 2.779079 3.656641 5.511427 3.794096 4.163300 2.496481 2.470007 1.415268 2.820122 1.399680 2.469477 0.000000 4.629404 9.081052 8.991277 1.475396 2.642166 2.473387 8.355621 4.057337 6.883186 4.867625 5.033839 6.253029 6.380858 0.000000 6.427132 9.106858 9.645178 1.466792 3.570214 2.393611 8.720059 4.684154 7.302527 5.961786 4.965747 7.160377 6.341781 2.566666 0.000000 4.981143 4.851129 5.779350 3.737504 2.763661 2.448745 4.664759 2.168323 3.424692 3.426884 1.093341 3.927204 2.171894 4.906902 4.301229 0.000000 2.907193 3.973621 2.426367 6.837825 4.613454 5.740218 2.688055 3.473225 2.173361 2.183984 3.926117 1.092271 3.452115 6.996287 8.124496 5.019344 0.000000 5.727478 2.434585 3.979420 6.193910 4.704934 4.855190 2.694621 3.469874 2.169221 3.912527 2.184160 3.447450 1.092849 7.205515 6.836586 2.535598 4.335883 0.000000 5.656678 10.132662 10.090023 2.102502 3.719376 3.353806 9.438076 5.133426 7.964279 5.968052 6.035486 7.353724 7.405735 1.100783 2.599141 5.798445 8.091260 8.184057 0.000000 4.192252 8.947505 8.709847 2.127994 2.634980 2.795386 8.153912 3.962974 6.703352 4.595314 5.052383 5.972427 6.330820 1.104606 3.295810 5.065402 6.642707 7.210704 1.810927 0.000000 4.154756 8.947154 8.698121 2.127280 2.623401 2.788895 8.147579 3.953247 6.696122 4.575327 5.054139 5.956094 6.331539 1.104655 3.295900 5.075257 6.621813 7.216561 1.811655 1.774768 0.000000 6.943928 9.794296 10.307118 2.127108 4.213099 3.130159 9.399906 5.360729 7.984557 6.588987 5.681782 7.806390 7.045255 2.876658 1.105776 5.030884 8.745921 7.536506 2.649978 3.822129 3.380082 0.000000 6.720278 8.542673 9.321265 2.088724 3.732494 2.412713 8.298250 4.575121 6.946505 5.957549 4.532713 7.017120 5.837901 3.457822 1.099939 3.692758 8.045149 6.182956 3.661210 4.096388 4.095888 1.798867 0.000000 6.965432 9.792185 10.314901 2.127184 4.218915 3.134400 9.403144 5.366102 7.988465 6.601270 5.677987 7.817023 7.042276 2.876959 1.105717 5.018554 8.760034 7.528406 2.650911 3.379607 3.822716 1.796050 1.798906 0.000000 C8H9ClN4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.56419999999991 AuxInfo=1/0/N:14,15,13,11,12,9,10,8,1,5,6,4,7,2,3/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,14.1,15.1/rA:24ClO1O1NN2N2NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s4s5;s2s3;s5;s7;s1s8;s8;s9s10;s9s11;s4;s4;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0220108 0.2529383 0.2032861 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= 6328 NPrTT= 32219 LenC2= 5498 LenP2D= 18112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.45D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 168 168 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1138.32760746604 -1138.44553143449 -0.117923968452 -1138.60506053298 -0.159529098490 -1137.75183404373 0.853226489246 -1138.57713431398 -0.825300270241 -1138.60129885215 -0.024164538171 -1138.67839274892 -0.077093896775 -1138.69038305176 -0.011990302841 -1138.69211930112 -0.001736249357 -1138.69226428216 -0.000144981036 -1138.69227385232 -0.000009570160 -1138.69233810318 -0.000064250861 -1138.69233730446 0.000000798717 -1138.69233826555 -0.000000961089 -1138.69233828383 -0.000000018279 -1138.69233845430 -0.000000170473 -1138.69233847312 -0.000000018824 -1138.69233847496 -0.000000001840 -1138.69233847515 -0.000000000185 -1138.69233847518 -0.000000000030 -1138.69233847519 -0.000000000010 -1138.69233848 21 1.134432776858e+03 -4.741232852564e+03 1.436528174157e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093514. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.20D-15 1.33D-09 XBig12= 1.86D+03 3.99D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.20D-15 1.33D-09 XBig12= 6.51D+02 7.80D+00. 72 vectors produced by pass 2 Test12= 9.20D-15 1.33D-09 XBig12= 1.73D+00 2.61D-01. 72 vectors produced by pass 3 Test12= 9.20D-15 1.33D-09 XBig12= 2.72D-03 6.72D-03. 58 vectors produced by pass 4 Test12= 9.20D-15 1.33D-09 XBig12= 6.10D-07 9.03D-05. 19 vectors produced by pass 5 Test12= 9.20D-15 1.33D-09 XBig12= 9.33D-11 1.26D-06. 2 vectors produced by pass 6 Test12= 9.20D-15 1.33D-09 XBig12= 1.30D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 367 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.121 0.280 148.689 0.138 -0.064 59.528 738.041 -17.371 359.437 0.432 -0.509 89.196 (Enter /mnt/data/applications/G09/g09/l716.exe) PT939.200S 2018-04-11T15:33:17.000+02:00 -100.70993 -18.79190 -18.79184 -14.20350 -14.09770 -14.09727 -14.03886 -9.98375 -9.97450 -9.97337 -9.96161 -9.95289 -9.94169 -9.93755 -9.93285 -9.18879 -7.01488 -7.00095 -7.00002 -1.10023 -1.01135 -0.94477 -0.88121 -0.82750 -0.78485 -0.74752 -0.70564 -0.69701 -0.69230 -0.63513 -0.58245 -0.55520 -0.52813 -0.50513 -0.48286 -0.47261 -0.46189 -0.46091 -0.45041 -0.42283 -0.41779 -0.40969 -0.40320 -0.39636 -0.38874 -0.38564 -0.37853 -0.35179 -0.34295 -0.33692 -0.30312 -0.27934 -0.27486 -0.26071 -0.24971 -0.24184 -0.23086 -0.21556 -0.21149 -0.13593 -0.09667 -0.06255 -0.02390 -0.02062 0.04901 0.07160 0.07355 0.07823 0.08733 0.10441 0.11736 0.11777 0.12732 0.13284 0.13826 0.14796 0.15238 0.16221 0.17376 0.18263 0.19909 0.20460 0.21340 0.22506 0.22949 0.25304 0.25464 0.26523 0.27072 0.27979 0.29909 0.31224 0.31794 0.32179 0.32327 0.32400 0.34650 0.35747 0.36580 0.37474 0.38274 0.38931 0.39466 0.40042 0.42237 0.44736 0.47152 0.48028 0.49994 0.50554 0.52407 0.53148 0.53934 0.54882 0.57810 0.58928 0.59205 0.60741 0.61693 0.62388 0.65712 0.67548 0.68307 0.68383 0.70197 0.70829 0.72391 0.74094 0.74999 0.81559 0.82589 0.85083 0.87157 0.89280 0.90647 0.91840 0.96146 0.98675 1.00078 1.01024 1.03920 1.05378 1.07408 1.07837 1.08343 1.13195 1.15432 1.17765 1.21668 1.27750 1.29357 1.36489 1.41328 1.44643 1.50823 1.55136 1.75369 5.87249 5.90792 5.91755 8.82046 22.22948 22.47896 22.51949 22.53289 22.55647 22.61772 22.68250 22.74838 31.31337 31.35381 31.47813 31.54548 41.45539 41.56385 217.72331 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O N N N N C C C C C C C C H H H H H H H H H -0.018276 -0.216357 -0.215069 -0.035355 -0.129000 -0.016368 0.018211 0.287636 0.406271 -0.256610 -0.252396 -0.373591 -0.367549 -0.612274 -0.597679 0.274536 0.309687 0.285879 0.222846 0.270031 0.270634 0.240928 0.263031 0.240834 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O N N N N C C C C C C C C -0.018276 -0.216357 -0.215069 -0.035355 -0.129000 -0.016368 0.018211 0.287636 0.406271 -0.256610 0.022140 -0.063904 -0.081670 0.151237 0.147114 0.00000 3.95369341e+00 -6.39426613e-01 2.43627546e-03 3.15121103e+02 2.79725369e-01 1.48688772e+02 1.37881578e-01 -6.37507011e-02 5.95280199e+01 -7.6808 -6.3595 -0.0005 0.0014 0.0014 4.6406 16.9401 48.9130 64.6194 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5525 48.9124 64.6180 76.9850 104.2860 124.8615 162.2244 166.0288 169.6491 220.3550 234.6110 242.6034 331.2647 349.3635 389.0384 393.9296 403.6142 461.5355 491.5162 539.0099 543.8380 591.5980 642.4742 690.4057 700.2305 749.0161 785.3428 838.6629 859.6234 897.6688 920.0156 996.0144 1022.7970 1037.0362 1069.7506 1080.3530 1101.5919 1128.9098 1130.4511 1197.6635 1211.9417 1243.0755 1285.4675 1324.3441 1340.5278 1350.9526 1385.8294 1418.3970 1419.7327 1439.3725 1441.0251 1456.3287 1467.3944 1477.4473 1489.5160 1566.9703 1594.5379 2980.1327 2994.1825 3059.1985 3075.3179 3125.4326 3130.1942 3166.9807 3188.0750 3190.9593 3.0499 6.3363 10.2633 5.2480 1.2721 1.5375 14.0656 2.6956 3.0284 5.0411 6.0625 2.8917 10.3741 6.0228 3.4170 6.6359 5.9922 3.8487 6.7842 4.4979 5.5827 5.5265 7.4266 6.2152 10.0086 4.0914 6.8144 5.9857 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