Gaussian 09 GINC-KIMIK2065 CBGUSER 000299493 EM64L-G09RevD.01 19-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 227.0037999999999 0 1 AuxInfo=1/0/N:13,14,7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:16ClClOON1N1C3C3C3C3C3C3C2C2HH/rB:;;;;;;s7;s3s7;s4s8;s1s9;s2s10s11;s5s7;s6s8;s3;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24973.inp" -scrdir="/scratch/" chk=000299493.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 000299493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 3 3 4 4 5 6 7 7 7 8 8 9 10 11 11 12 9 15 10 16 13 14 8 9 13 10 14 11 12 12 1.702 1.6949 1.3587 0.9993 1.361 0.9992 1.1556 1.156 1.4191 1.4074 1.4303 1.4053 1.4288 1.4197 1.4219 1.387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 8 8 9 7 7 10 3 3 7 4 4 8 1 1 9 2 2 10 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 16 9 13 13 10 14 14 7 11 11 8 12 12 9 12 12 10 11 11 113.4937 112.8921 119.4105 120.5665 120.0229 119.6058 120.171 120.2231 116.1743 123.3888 120.437 125.2477 114.0556 120.6967 119.1759 120.5318 120.2924 119.1649 121.2776 119.5575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 A23 A24 5 6 5 6 13 14 13 14 7 8 7 8 6 5 6 5 -1 -1 -2 -2 180.1605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.5888 179.958 179.9592 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 15 15 16 16 9 9 13 13 8 8 13 13 7 7 14 14 3 3 7 7 4 4 8 8 1 1 9 9 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 10 10 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 11 8 12 10 14 10 14 3 11 3 11 4 12 4 12 1 12 1 12 2 11 2 11 2 10 2 10 -179.993 0.0073 -0.0046 179.9954 -0.0011 179.9983 -179.9986 0.0008 -179.9989 0.0008 -0.0013 179.9984 -179.9999 0.0001 0.0008 -179.9993 0.0005 -179.9999 -179.9992 0.0004 -0.0001 -179.9989 179.9999 0.0011 -0.0005 179.9982 179.9999 -0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78 100 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 16 16 16 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= 4656 NPrTT= 23734 LenC2= 4132 LenP2D= 14006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.35D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01697 0.01820 0.01865 0.01887 0.01924 0.01939 0.01950 0.01975 0.02025 0.02038 0.02122 0.02208 0.02238 0.07346 0.07835 0.14662 0.16127 0.16745 0.23792 0.25000 0.25000 0.25016 0.25110 0.25306 0.25857 0.27126 0.29685 0.33767 0.40039 0.40686 0.40920 0.41137 0.42638 0.43793 0.45462 0.47737 0.48380 0.48555 0.51427 0.53054 1.16104 1.30647 RFO step: Lambda=-8.34850174D-07. 1 2 3 0.00151867 0.00000315 0.00000000 0.00000327 0.00000004 0.00000004 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 3.42188 3.38048 2.61335 1.87978 2.61535 1.87892 2.25815 2.26189 2.70250 2.67941 2.70722 2.69392 2.70861 2.68628 2.68482 2.65574 1.94091 1.95432 2.08441 2.10706 2.09172 2.11042 2.12726 2.04551 2.05156 2.15453 2.07710 2.15564 2.04871 2.07884 2.04442 2.11171 2.12706 2.07536 2.11927 2.08855 3.13336 3.19952 3.13998 3.14001 -3.14158 0.00001 0.00000 -3.14158 0.00004 -3.14154 -3.14155 0.00005 3.14156 -0.00003 -0.00003 3.14156 3.14158 -0.00002 -0.00002 3.14155 0.00001 -3.14158 -3.14159 0.00001 0.00000 3.14158 -3.14158 0.00000 0.00000 -3.14158 3.14159 0.00000 -0.00020 -0.00022 -0.00001 -0.00010 -0.00001 -0.00009 0.00035 0.00031 0.00008 -0.00001 0.00002 -0.00011 0.00003 -0.00004 0.00005 0.00013 0.00011 0.00006 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00002 0.00016 -0.00018 0.00002 0.00003 -0.00006 0.00004 -0.00003 0.00004 -0.00001 0.00003 0.00001 -0.00004 0.00006 0.00002 0.00014 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00104 -0.00027 0.00038 -0.00008 0.00047 0.00000 0.00030 0.00029 0.00029 -0.00027 -0.00011 -0.00038 -0.00004 0.00007 -0.00002 0.00019 0.00020 0.00002 -0.00019 0.00008 0.00011 -0.00011 -0.00012 0.00023 0.00035 -0.00077 0.00043 -0.00002 -0.00026 0.00029 0.00022 0.00016 -0.00038 0.00008 -0.00004 -0.00003 -0.00010 -0.00056 0.00097 0.00097 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00059 -0.00048 -0.00017 -0.00056 -0.00025 -0.00013 -0.00016 -0.00009 0.00018 0.00018 0.00006 0.00011 0.00009 0.00021 0.00010 0.00024 0.00009 0.00013 0.00008 -0.00021 0.00005 -0.00009 0.00004 -0.00005 0.00029 -0.00024 0.00014 -0.00011 -0.00003 -0.00004 -0.00018 0.00022 0.00011 0.00002 -0.00013 0.00171 0.00362 0.00278 0.00266 -0.00001 -0.00001 0.00000 -0.00002 -0.00006 -0.00009 -0.00006 -0.00009 0.00006 0.00005 0.00005 0.00005 0.00001 0.00004 0.00004 0.00006 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00095 -0.00085 -0.00010 -0.00025 -0.00008 -0.00024 0.00018 0.00013 0.00019 -0.00010 0.00007 -0.00031 0.00007 0.00017 0.00018 0.00028 0.00045 0.00011 -0.00006 0.00016 -0.00010 -0.00006 -0.00021 0.00027 0.00030 -0.00049 0.00019 0.00012 -0.00038 0.00026 0.00018 -0.00002 -0.00016 0.00019 -0.00002 -0.00017 0.00161 0.00307 0.00375 0.00363 -0.00001 0.00000 0.00000 -0.00004 -0.00009 -0.00012 -0.00008 -0.00012 0.00008 0.00007 0.00007 0.00007 0.00002 0.00005 0.00005 0.00009 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 3.42092 3.37963 2.61325 1.87954 2.61526 1.87867 2.25832 2.26203 2.70269 2.67931 2.70729 2.69361 2.70867 2.68644 2.68500 2.65602 1.94136 1.95443 2.08435 2.10722 2.09161 2.11036 2.12704 2.04579 2.05186 2.15404 2.07729 2.15575 2.04834 2.07909 2.04460 2.11169 2.12690 2.07555 2.11925 2.08838 3.13497 3.20259 3.14373 3.14363 -3.14159 0.00001 -0.00001 3.14157 -0.00005 3.14152 3.14155 -0.00006 -3.14155 0.00004 0.00004 -3.14156 -3.14159 0.00003 0.00003 -3.14155 -0.00002 3.14157 3.14158 -0.00002 0.00001 -3.14158 3.14158 0.00000 0.00000 3.14158 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000353 0.000086 0.006624 0.001519 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.009372e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 4 4 5 6 7 7 7 8 8 9 10 11 11 12 9 15 10 16 13 14 8 9 13 10 14 11 12 12 1.8108 1.7889 1.3829 0.9947 1.384 0.9943 1.195 1.1969 1.4301 1.4179 1.4326 1.4256 1.4333 1.4215 1.4207 1.4054 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 9 10 8 8 9 7 7 10 3 3 7 4 4 8 1 1 9 2 2 10 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 16 9 13 13 10 14 14 7 11 11 8 12 12 9 12 12 10 11 11 111.206 111.9743 119.428 120.7255 119.8465 120.9179 121.8828 117.1993 117.5459 123.4453 119.0088 123.5088 117.3827 119.1085 117.1364 120.9922 121.8715 118.9094 121.4253 119.6653 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 A21 A22 A23 5 6 5 13 14 13 7 8 7 6 5 6 -1 -1 -2 179.5285 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 183.3191 179.9078 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 15 15 16 16 9 9 13 13 8 8 13 13 7 7 14 14 3 3 7 7 4 4 8 8 1 1 9 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 9 9 10 10 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 11 8 12 10 14 10 14 3 11 3 11 4 12 4 12 1 12 1 12 2 11 2 11 2 10 2 -179.9995 0.0005 -0.0002 180.0007 0.0023 180.0032 180.0022 0.0031 -180.0019 -0.0019 -0.0018 -180.0018 -180.0005 -0.0014 -0.0014 -180.0023 0.0004 180.0007 180.0004 0.0007 -0.0002 -180.0007 180.0006 0.0002 0.0 180.0005 -180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.0037999999999 AuxInfo=1/0/N:13,14,7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:16ClClOON1N1C3C3C3C3C3C3C2C2HH/rB:;;;;;;s7;s3s7;s4s8;s1s9;s2s10s11;s5s7;s6s8;s3;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 3.131666 0.000000 3.017658 5.136579 0.000000 5.017325 2.812641 5.519291 0.000000 6.160442 7.112828 3.452205 5.976826 0.000000 7.109959 6.152235 5.849818 3.659683 4.046225 0.000000 4.007816 4.526967 2.348111 3.723365 2.585886 3.522885 0.000000 4.525293 4.002585 3.652294 2.456596 3.527182 2.584705 1.419129 0.000000 2.695947 4.006429 1.358694 4.160925 3.507328 4.860755 1.407357 2.440513 0.000000 4.003200 2.691356 4.161666 1.360990 4.863472 3.504797 2.441191 1.405330 2.804510 0.000000 1.701995 2.690289 2.446339 3.616477 4.866538 5.408045 2.453668 2.823463 1.419682 2.427149 0.000000 2.686821 1.694950 3.695705 2.334860 5.418045 4.867742 2.832293 2.456976 2.434273 1.421854 1.386986 0.000000 5.150397 5.957278 2.722403 4.928812 1.155567 3.596730 1.430321 2.474716 2.457811 3.753570 3.760554 4.262536 0.000000 5.954067 5.145064 4.816502 2.912578 3.593969 1.155961 2.468487 1.428778 3.749247 2.457192 4.252203 3.763304 2.864584 0.000000 2.498730 5.133648 0.999270 6.004219 4.426637 6.748445 3.225561 4.416508 1.981687 4.682829 2.552534 3.928082 3.721094 5.675853 0.000000 5.898129 3.810340 6.030236 0.999216 5.916327 2.967283 3.973936 2.570771 4.696189 1.977053 4.392530 3.216971 4.975341 2.490575 6.629315 0.000000 0.7539976 0.4799187 0.2932594 -14.02938 -10.03191 -10.03180 -10.01696 -10.01324 -9.99629 -9.99182 -9.97913 -9.96253 -9.25109 -9.23133 -7.07647 -7.06257 -7.06253 -7.05725 -7.04329 -7.04175 -1.03899 -1.03710 -0.90437 -0.89059 -0.87114 -0.85225 -0.83246 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 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 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 H 1S|2S|16 H 1S|2S 0.74383 1.22402 0.97478 1.00920 1.09350 0.92765 1.78783 1.79815 1.80265 0.22777 0.22694 0.22722 0.74230 0.87356 0.92365 0.59544 0.79180 0.94213 0.74383 1.22401 0.97482 1.00899 1.09938 0.90996 1.78805 1.79856 1.80191 0.22777 0.22676 0.22722 0.74554 0.88096 0.91460 0.58733 0.77906 0.92917 1.13225 0.85947 0.94786 0.88931 1.15326 1.01557 1.30551 0.33113 0.23744 0.50203 1.13227 0.85945 0.94962 0.88966 1.15328 1.01127 1.30603 0.33903 0.22602 0.50212 1.16039 0.82959 0.95061 0.75858 1.02229 0.88444 0.82274 0.15595 0.17756 0.20426 1.16039 0.82959 0.95055 0.75878 1.01755 0.87549 0.83619 0.13827 0.17518 0.20515 1.17419 0.81394 0.74880 0.41372 0.88765 0.90838 0.86520 -0.07046 -0.21709 0.22179 1.17417 0.81396 0.74545 0.39842 0.87857 0.91349 0.87986 -0.05091 -0.38598 0.23601 1.17432 0.81386 0.76870 0.28030 0.94442 0.78558 0.83990 -0.04243 0.02435 0.17372 1.17432 0.81387 0.76739 0.29162 0.94496 0.78514 0.83997 0.05820 0.03484 0.17840 1.17422 0.81394 0.73514 0.64355 0.83433 0.91606 0.89391 0.01353 0.11831 0.26764 1.17423 0.81393 0.73956 0.64313 0.85376 0.91241 0.87231 0.02110 0.11336 0.24943 1.17447 0.81360 0.77726 0.26792 0.91803 0.85559 0.81389 0.17808 0.22034 0.19667 1.17447 0.81358 0.77648 0.30341 0.92618 0.85060 0.81416 0.18657 0.27190 0.20458 0.46727 0.15818 0.46872 0.12712 5.5210 0.2605 0.0001 5.5271 -109.7769 -90.1625 -91.6065 -11.4578 -0.0014 0.0033 -12.5949 7.0195 5.5755 -11.4578 -0.0014 0.0033 -43.4975 2.8170 0.0270 -2.4515 -10.6368 0.0114 -44.7308 -0.7503 0.0100 -0.0129 -2891.9009 -1498.1515 -92.1115 -16.4360 -0.0152 -141.3915 0.0102 -0.0011 -0.0099 -797.5906 -462.4553 -287.3088 0.0494 -0.0119 -3.3919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.0037999999999 AuxInfo=1/0/N:13,14,7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:16ClClOON1N1C3C3C3C3C3C3C2C2HH/rB:;;;;;;s7;s3s7;s4s8;s1s9;s2s10s11;s5s7;s6s8;s3;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 3.270560 0.000000 3.044195 5.260446 0.000000 5.199253 2.941444 5.624781 0.000000 6.272593 7.267885 3.532633 6.033516 0.000000 7.246675 6.200526 6.001465 3.544212 4.211720 0.000000 4.092087 4.640373 2.395094 3.771025 2.627536 3.618925 0.000000 4.620113 4.096206 3.705067 2.475081 3.572768 2.629178 1.430100 0.000000 2.765453 4.124643 1.382925 4.242084 3.556225 4.953529 1.417883 2.459295 0.000000 4.124746 2.770536 4.241527 1.383981 4.937929 3.492028 2.484435 1.425562 2.859241 0.000000 1.810779 2.792244 2.469841 3.685234 4.908280 5.435897 2.446621 2.809892 1.421517 2.443349 0.000000 2.806184 1.788873 3.751045 2.396380 5.479073 4.862180 2.851540 2.453829 2.470911 1.420745 1.405355 0.000000 5.227378 6.072970 2.770449 4.962763 1.194961 3.735533 1.432598 2.488183 2.466688 3.795099 3.759336 4.284137 0.000000 6.052968 5.205761 4.898000 2.847334 3.673429 1.196941 2.502994 1.433332 3.785339 2.440206 4.242387 3.743554 2.919149 0.000000 2.459692 5.198251 0.994739 6.069558 4.513303 6.860607 3.244192 4.430750 1.974131 4.714635 2.539417 3.937184 3.761176 5.719483 0.000000 6.048753 3.935569 6.091174 0.994280 5.916622 2.794130 3.976804 2.556970 4.732759 1.983386 4.422685 3.251724 4.959961 2.385860 6.654413 0.000000 0.7124987 0.4680360 0.2824780 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= 152 152 152 152 152 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 4656 NPrTT= 23734 LenC2= 4119 LenP2D= 13911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.59D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 152 152 152 152 152 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1484.97458693875 -1484.90501337556 0.069573563189 -1485.09579576633 -0.190782390767 -1485.10087084103 -0.005075074701 -1485.16010839034 -0.059237549311 -1485.16718202804 -0.007073637706 -1485.16774252584 -0.000560497796 -1485.16782107211 -0.000078546265 -1485.16782660549 -0.000005533381 -1485.16782762234 -0.000001016857 -1485.16799315804 -0.000165535698 -1485.16799332572 -0.000000167678 -1485.16799308834 0.000000237377 -1485.16799340431 -0.000000315965 -1485.16799343429 -0.000000029985 -1485.16799343511 -0.000000000822 -1485.16799343517 -0.000000000055 -1485.16799343521 -0.000000000037 -1485.16799343521 -0.000000000005 -1485.16799344 19 1.480903330800e+03 -5.529134062894e+03 1.551008306772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137502. IVT= 97302 IEndB= 97302 NGot= 402653184 MDV= 319602243 LenX= 319602243 LenY= 319576202 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.17211014e+00 1.02492403e-01 4.91408120e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 7 7 6 6 6 6 6 6 6 6 1 1 0.043873208 -0.030177088 -0.000002291 0.041323116 0.027256821 0.000002571 0.005707886 -0.026051617 -0.000002374 -0.011648726 0.026227202 0.000001459 -0.075948446 -0.045952118 0.000025254 -0.078212464 0.046382955 -0.000029298 -0.002038921 -0.002427590 -0.000030676 -0.004903470 -0.002037419 0.000027009 -0.000941115 0.008778972 0.000002080 0.008889591 -0.006179405 0.000001300 -0.040145637 0.010242488 0.000002570 -0.037501946 -0.010522004 -0.000002963 0.074436511 0.043446294 0.000004985 0.076541392 -0.040567122 0.000000925 -0.004564899 0.003791276 -0.000001630 0.005133919 -0.002211644 0.000001078 0.078212464 0.029380911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1485.18658083698 -1485.18671147867 -0.000130641684 -1485.18670462110 0.000006857565 -1485.18671386263 -0.000009241528 -1485.18671534763 -0.000001485007 -1485.18671549146 -0.000000143829 -1485.18671549867 -0.000000007207 -1485.18671549926 -0.000000000591 -1485.18671549939 -0.000000000130 -1485.18671549938 0.000000000015 -1485.18671549939 -0.000000000014 -1485.18671550 11 1.479968707849e+03 -5.488222574260e+03 1.531056147729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137502. IVT= 97302 IEndB= 97302 NGot= 402653184 MDV= 319602243 LenX= 319602243 LenY= 319576202 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -100.768780 -100.750107 -18.848097 -18.846127 -14.060742 -14.042275 -10.042104 -10.041249 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0.688762 0.710856 0.725240 0.764421 0.771418 0.771555 0.809911 0.832663 0.842486 0.847305 0.910368 0.948620 0.954256 0.997923 1.013937 1.040200 1.065420 1.074740 1.084949 1.109625 1.126545 1.218782 1.301772 1.385159 1.640389 1.724885 5.807305 5.816969 5.844321 5.846816 5.873636 5.924041 8.717642 8.877479 22.163470 22.477615 22.501057 22.562129 22.591338 22.620517 22.648130 22.735075 31.442549 31.480584 41.451638 41.484571 217.615242 217.793505 137.016863 137.016851 29.116219 29.116148 22.047840 22.047877 15.955367 15.955121 15.954879 15.955004 15.953781 15.953833 15.947029 15.947361 21.398668 21.398661 20.479385 20.497642 20.498854 20.478414 20.498199 20.499300 2.547264 2.570023 2.047589 2.203488 2.222428 2.452620 2.478257 2.033928 2.167469 1.909215 1.951425 1.735659 1.782629 1.801818 1.766298 1.880404 2.159105 1.141367 2.201347 1.568412 1.376186 2.347198 2.328672 1.901552 1.652995 1.615646 1.915617 2.316959 2.283055 2.017874 1.571511 2.544498 1.902242 1.856540 1.999770 1.728997 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2018-04-19T22:13:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N N C C C C C C C C H H 0.087595 0.132078 -0.373837 -0.368740 0.033584 0.052861 0.253880 0.396955 0.237273 0.111289 -0.410640 -0.393215 -0.215849 -0.321951 0.374557 0.404162 0.00000 -14.04228 -10.04210 -10.04125 -10.03073 -10.02723 -10.00704 -10.00376 -9.99151 -9.97469 -9.24741 -9.22874 -7.07345 -7.05929 -7.05894 -7.05541 -7.04071 -7.03949 -1.03435 -1.03293 -0.88568 -0.87806 -0.86184 -0.83208 -0.82420 -0.74763 -0.74401 -0.66286 -0.63339 -0.58490 -0.57430 -0.52377 -0.50801 -0.49403 -0.45324 -0.45171 -0.42742 -0.40542 -0.38410 -0.36855 -0.36698 -0.35367 -0.34597 -0.34322 -0.34066 -0.33798 -0.33209 -0.32348 -0.32078 -0.30339 -0.29868 -0.26715 -0.23882 -0.13632 -0.09821 -0.09477 -0.06498 -0.04428 -0.02080 -0.01821 0.00302 0.00982 0.01386 0.06161 0.09837 0.10691 0.12927 0.14155 0.15778 0.19979 0.20810 0.20974 0.23553 0.24542 0.25421 0.26317 0.27026 0.29785 0.31294 0.32118 0.33363 0.33601 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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 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 H 1S|2S|16 H 1S|2S 0.74386 1.22398 0.97519 1.00946 1.09599 0.93103 1.78690 1.79703 1.80293 0.22839 0.22737 0.22750 0.72315 0.85477 0.92367 0.64183 0.81343 0.96107 0.74386 1.22398 0.97520 1.00928 1.10149 0.91544 1.78665 1.79789 1.80230 0.22833 0.22717 0.22746 0.72168 0.86788 0.91640 0.61917 0.80610 0.94729 1.13230 0.85942 0.95131 0.89529 1.14679 1.00542 1.30580 0.31786 0.25079 0.50426 1.13230 0.85942 0.95172 0.89391 1.14674 1.00552 1.30552 0.32430 0.24076 0.50351 1.16050 0.82954 0.95874 0.78169 1.00092 0.86946 0.81457 0.16538 0.18987 0.21635 1.16050 0.82954 0.95800 0.78471 0.97413 0.88033 0.83040 0.15071 0.18869 0.21998 1.17422 0.81396 0.74933 0.42026 0.88515 0.90321 0.85896 -0.07535 -0.20264 0.22042 1.17421 0.81397 0.74606 0.41503 0.87125 0.90669 0.87343 -0.05387 -0.34241 0.23948 1.17436 0.81389 0.76739 0.30689 0.93577 0.78317 0.83442 -0.04632 0.02654 0.18037 1.17436 0.81391 0.76608 0.31660 0.93485 0.78171 0.83264 0.04240 0.03446 0.18331 1.17436 0.81396 0.73117 0.69594 0.79592 0.89368 0.88051 -0.00683 0.05563 0.26545 1.17436 0.81397 0.73390 0.69999 0.82361 0.89137 0.85998 0.01279 0.08362 0.24721 1.17452 0.81367 0.78035 0.30139 0.90601 0.84134 0.80110 0.16330 0.21842 0.20258 1.17453 0.81364 0.78013 0.34169 0.90390 0.84396 0.80063 0.17852 0.25339 0.21049 0.47017 0.15662 0.47113 0.12769 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N N C C C C C C C C H H 0.032447 0.082454 -0.369251 -0.363700 0.012995 0.023004 0.252470 0.356156 0.223517 0.119679 -0.299799 -0.340798 -0.202671 -0.300889 0.373209 0.401178 0.00000 1.92891619e+00 3.68405170e-02 2.83259483e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9028 0.0936 0.0001 4.9037 -109.8668 -92.4631 -92.3257 -11.1826 -0.0017 0.0092 -11.6483 5.7554 5.8929 -11.1826 -0.0017 0.0092 -52.6815 -0.0193 0.0257 -3.3089 -9.8872 0.0084 -46.3790 -0.6240 0.0109 -0.0276 -2957.0535 -1620.8966 -93.4106 -9.1538 -0.0137 -129.2590 0.0758 -0.0119 0.0089 -823.1369 -477.9640 -303.9451 0.1129 -0.0263 -0.1421 0 -1485.1867155 3.364E-9 1.487E-4 -8.6602054,4.279004,4.3812014,-8.3139896,-0.0012877,0.0068112 C01 [X(C8H2Cl2N2O2)] 1.9289162 0.0368405 0.0000283 @ -0.000184859 0.000077463 0.000000218 -0.000182992 -0.000128845 -0.000000312 0.000277635 0.000017825 -0.000003420 -0.000083991 -0.000001202 0.000001715 -0.000293822 -0.000196859 -0.000061185 -0.000244025 0.000187529 0.000063189 0.000032095 -0.000018342 -0.000050930 0.000152005 0.000158837 0.000052420 -0.000212125 0.000027036 -0.000003435 -0.000173192 -0.000092549 0.000005546 0.000178700 -0.000299832 0.000003177 0.000261145 0.000288102 -0.000003280 0.000271288 0.000193286 0.000120815 0.000214787 -0.000186363 -0.000123170 -0.000116795 -0.000017833 -0.000000281 0.000104146 -0.000008253 -0.000001067 227.0037999999999 AuxInfo=1/0/N:13,14,7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:16ClClOON1N1C3C3C3C3C3C3C2C2HH/rB:;;;;;;s7;s3s7;s4s8;s1s9;s2s10s11;s5s7;s6s8;s3;s4;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000299493 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H2Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.0037999999999 0 1 AuxInfo=1/0/N:13,14,7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:16ClClOON1N1C3C3C3C3C3C3C2C2HH/rB:;;;;;;s7;s3s7;s4s8;s1s9;s2s10s11;s5s7;s6s8;s3;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30271.inp" -scrdir="/scratch/" chk=000299493-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 000299493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000298 0.000150 0.002863 0.000837 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.064045e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 992.0110144298 160 368 160 57 57 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.0037999999999 AuxInfo=1/0/N:13,14,7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:16ClClOON1N1C3C3C3C3C3C3C2C2HH/rB:;;;;;;s7;s3s7;s4s8;s1s9;s2s10s11;s5s7;s6s8;s3;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 3.270560 0.000000 3.044194 5.260446 0.000000 5.199253 2.941444 5.624780 0.000000 6.272593 7.267885 3.532632 6.033516 0.000000 7.246675 6.200526 6.001465 3.544211 4.211721 0.000000 4.092087 4.640373 2.395093 3.771025 2.627536 3.618925 0.000000 4.620113 4.096206 3.705067 2.475081 3.572769 2.629177 1.430101 0.000000 2.765453 4.124643 1.382924 4.242084 3.556225 4.953529 1.417883 2.459296 0.000000 4.124746 2.770536 4.241526 1.383981 4.937929 3.492028 2.484435 1.425562 2.859241 0.000000 1.810779 2.792244 2.469840 3.685234 4.908279 5.435897 2.446621 2.809892 1.421516 2.443348 0.000000 2.806184 1.788874 3.751044 2.396380 5.479073 4.862179 2.851539 2.453829 2.470911 1.420745 1.405354 0.000000 5.227377 6.072970 2.770448 4.962763 1.194961 3.735534 1.432599 2.488183 2.466688 3.795099 3.759335 4.284136 0.000000 6.052968 5.205760 4.898000 2.847334 3.673429 1.196941 2.502994 1.433331 3.785339 2.440206 4.242387 3.743553 2.919149 0.000000 2.459692 5.198252 0.994739 6.069558 4.513303 6.860607 3.244192 4.430751 1.974131 4.714635 2.539417 3.937184 3.761175 5.719483 0.000000 6.048753 3.935569 6.091173 0.994280 5.916622 2.794130 3.976804 2.556969 4.732760 1.983386 4.422685 3.251725 4.959961 2.385860 6.654413 0.000000 C8H2Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.0037999999999 AuxInfo=1/0/N:13,14,7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:16ClClOON1N1C3C3C3C3C3C3C2C2HH/rB:;;;;;;s7;s3s7;s4s8;s1s9;s2s10s11;s5s7;s6s8;s3;s4;/rC:;;;;;;;;;;;;;;;; 0.7124987 0.4680361 0.2824780 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= 4656 NPrTT= 23734 LenC2= 4119 LenP2D= 13911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.59D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 152 152 152 152 152 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1485.00917204898 -1484.88970669176 0.119465357221 -1485.11448998046 -0.224783288696 -1485.10990896889 0.004581011567 -1485.17829380600 -0.068384837103 -1485.18578331276 -0.007489506769 -1485.18643561242 -0.000652299656 -1485.18654693336 -0.000111320936 -1485.18655217560 -0.000005242246 -1485.18655525936 -0.000003083755 -1485.18671182562 -0.000156566264 -1485.18671191319 -0.000000087573 -1485.18671172854 0.000000184654 -1485.18671201175 -0.000000283212 -1485.18671207122 -0.000000059466 -1485.18671207251 -0.000000001291 -1485.18671207261 -0.000000000101 -1485.18671207266 -0.000000000054 -1485.18671207267 -0.000000000010 -1485.18671207 19 1.479968712838e+03 -5.488222609821e+03 1.531056170481e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137758. IVT= 97558 IEndB= 97558 NGot= 402653184 MDV= 319601987 LenX= 319601987 LenY= 319575946 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= 12880 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85045374. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.15D-14 1.96D-09 XBig12= 6.51D+02 1.93D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.15D-14 1.96D-09 XBig12= 2.57D+02 3.30D+00. 48 vectors produced by pass 2 Test12= 1.15D-14 1.96D-09 XBig12= 2.69D+00 2.15D-01. 48 vectors produced by pass 3 Test12= 1.15D-14 1.96D-09 XBig12= 6.32D-03 1.41D-02. 47 vectors produced by pass 4 Test12= 1.15D-14 1.96D-09 XBig12= 5.73D-06 3.52D-04. 20 vectors produced by pass 5 Test12= 1.15D-14 1.96D-09 XBig12= 1.85D-09 5.40D-06. 2 vectors produced by pass 6 Test12= 1.15D-14 1.96D-09 XBig12= 3.53D-13 7.00D-08. 2 vectors produced by pass 7 Test12= 1.15D-14 1.96D-09 XBig12= 6.41D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 263 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.868 -0.804 151.903 -0.002 -0.013 45.519 446.007 -12.803 332.021 -0.006 -0.068 65.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT589.400S 2018-04-19T22:16:26.000+02:00 -100.76878 -100.75011 -18.84810 -18.84613 -14.06074 -14.04228 -10.04210 -10.04125 -10.03073 -10.02723 -10.00704 -10.00376 -9.99151 -9.97469 -9.24741 -9.22874 -7.07345 -7.05929 -7.05894 -7.05541 -7.04071 -7.03949 -1.03435 -1.03293 -0.88568 -0.87806 -0.86184 -0.83208 -0.82420 -0.74763 -0.74401 -0.66286 -0.63339 -0.58490 -0.57430 -0.52377 -0.50801 -0.49403 -0.45324 -0.45171 -0.42742 -0.40542 -0.38410 -0.36855 -0.36698 -0.35367 -0.34597 -0.34322 -0.34066 -0.33798 -0.33209 -0.32348 -0.32078 -0.30339 -0.29868 -0.26715 -0.23882 -0.13632 -0.09821 -0.09477 -0.06498 -0.04428 -0.02080 -0.01821 0.00302 0.00982 0.01386 0.06161 0.09837 0.10691 0.12927 0.14155 0.15778 0.19979 0.20810 0.20974 0.23553 0.24542 0.25421 0.26317 0.27026 0.29785 0.31294 0.32118 0.33363 0.33601 0.33764 0.34279 0.34799 0.35397 0.36209 0.38514 0.38700 0.42204 0.43225 0.43562 0.44767 0.47156 0.48357 0.49890 0.51196 0.52509 0.53953 0.54867 0.59397 0.60681 0.61304 0.63033 0.63115 0.63711 0.65921 0.67911 0.68876 0.71086 0.72524 0.76442 0.77142 0.77155 0.80991 0.83266 0.84249 0.84731 0.91037 0.94862 0.95425 0.99792 1.01394 1.04020 1.06542 1.07474 1.08495 1.10962 1.12654 1.21878 1.30177 1.38516 1.64039 1.72488 5.80731 5.81697 5.84432 5.84681 5.87364 5.92404 8.71764 8.87748 22.16347 22.47762 22.50106 22.56213 22.59134 22.62052 22.64813 22.73507 31.44255 31.48058 41.45164 41.48457 217.61524 217.79350 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N N C C C C C C C C H H 0.032449 0.082459 -0.369247 -0.363700 0.012995 0.023007 0.252446 0.356178 0.223500 0.119677 -0.299781 -0.340807 -0.202671 -0.300891 0.373208 0.401178 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 Cl Cl O O N N C C C C C C C C 0.032449 0.082459 0.003962 0.037478 0.012995 0.023007 0.252446 0.356178 0.223500 0.119677 -0.299781 -0.340807 -0.202671 -0.300891 0.00000 1.92852881e+00 -5.35560586e-02 -2.77204633e-05 1.96867627e+02 -8.03725755e-01 1.51903073e+02 -2.47605931e-03 -1.34628717e-02 4.55185478e+01 -3.4399 -0.0023 0.0005 0.0021 2.5369 4.4814 64.9508 84.4608 108.7773 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 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 64.9481 84.4571 108.7772 108.9365 134.1556 163.3152 195.7128 250.7660 266.9059 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