Gaussian 09 GINC-KIMIK2131 CBGUSER 000078599 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 147.54129999999998 0 1 AuxInfo=1/0/N:9,7,6,10,8,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:15ClNN2C3C3C3C3C3C3C3HHHHH/rB:;;s2;s3s4;s4;s5;s1s6;s7s8;s2s3;s6;s2;s7;s9;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31736.inp" -scrdir="/scratch/" chk=000078599.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000078599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 14 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 3 3 4 4 5 6 6 7 7 8 9 10 8 4 10 12 5 10 5 6 7 8 11 9 13 9 14 15 1.724 1.3714 1.367 1.0114 1.376 1.3143 1.3923 1.3952 1.4051 1.3987 1.0849 1.4004 1.0854 1.3967 1.0881 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 5 2 2 5 3 3 4 4 4 8 5 5 9 1 1 6 7 7 8 2 2 3 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 12 12 10 5 6 6 4 7 7 8 11 11 9 13 13 6 9 9 8 14 14 3 15 15 107.7846 126.1081 126.1073 105.0425 104.3841 132.295 123.3209 110.8295 130.0078 119.1628 116.7462 121.1662 122.0876 118.4973 121.0374 120.4653 119.2788 119.4696 121.2516 121.0213 118.5716 120.4071 111.9594 122.0216 126.019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 12 4 4 12 12 10 10 5 5 2 2 6 6 2 2 5 5 3 3 4 4 4 4 11 11 5 5 13 13 1 1 6 6 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 4 10 10 10 10 5 5 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 5 6 5 6 3 15 3 15 4 7 2 15 3 7 3 7 8 11 8 11 9 13 9 13 1 9 1 9 8 14 8 14 7 14 7 14 -0.0135 179.9891 -179.9985 0.0041 0.0152 -179.9939 -179.9998 -0.0089 0.0007 -179.9982 -0.0097 179.9998 0.0081 -179.9928 -179.9942 0.0048 -179.9942 -0.0186 0.0089 179.9844 179.9896 0.0019 -0.0093 -179.9969 179.957 -0.0183 -0.0183 -179.9936 0.0 -179.9894 179.9877 -0.0016 -179.9609 0.0282 0.0144 -179.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14085 LenC2= 2617 LenP2D= 9556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 5.02D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02050 0.02071 0.02076 0.02098 0.02105 0.02117 0.02118 0.02127 0.02132 0.02139 0.02290 0.02415 0.13411 0.16000 0.16002 0.16048 0.16119 0.16848 0.22488 0.22890 0.24480 0.25084 0.26653 0.27580 0.35059 0.35357 0.35443 0.35936 0.39480 0.41799 0.44230 0.45385 0.45735 0.45769 0.46007 0.48087 0.50203 0.50704 0.61448 RFO step: Lambda=-4.96286148D-06. 1 2 0.00083144 0.00000034 0.00000033 0.00000017 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 A25 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 3.45137 2.65121 2.65183 1.92481 2.67729 2.53180 2.72053 2.66555 2.67159 2.65631 2.06593 2.66221 2.06693 2.68569 2.06653 2.05734 1.87076 2.21056 2.20187 1.82849 1.82766 2.31310 2.14242 1.92525 2.26725 2.09068 2.01296 2.15389 2.11634 2.06742 2.10318 2.11258 2.06286 2.06062 2.15970 2.09318 2.10623 2.08377 1.97262 2.13119 2.17938 0.00005 -3.14154 -3.14158 0.00002 -0.00010 3.14156 3.14153 0.00000 -0.00007 3.14156 0.00010 -3.14156 0.00001 3.14157 -3.14159 -0.00003 -3.14159 0.00002 0.00002 -3.14156 3.14155 0.00000 0.00000 -3.14156 -3.14156 0.00002 0.00002 -3.14159 0.00004 -3.14155 3.14159 0.00000 3.14153 -0.00007 -0.00005 3.14154 0.00025 -0.00085 -0.00043 -0.00009 -0.00055 -0.00076 -0.00066 0.00034 -0.00016 -0.00019 -0.00011 0.00027 -0.00008 -0.00036 -0.00014 -0.00010 0.00000 -0.00006 0.00007 -0.00027 -0.00012 0.00011 0.00001 0.00024 -0.00036 0.00012 -0.00008 0.00001 0.00007 -0.00008 -0.00004 0.00011 -0.00018 0.00011 0.00007 -0.00005 -0.00015 0.00020 0.00016 -0.00012 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00151 -0.00002 -0.00010 -0.00002 0.00024 -0.00007 -0.00014 0.00000 -0.00012 -0.00013 -0.00013 0.00005 0.00000 -0.00027 -0.00012 -0.00001 0.00000 0.00011 -0.00011 0.00010 0.00014 0.00006 -0.00020 -0.00020 -0.00014 0.00034 -0.00037 0.00035 0.00001 0.00002 -0.00015 0.00013 -0.00039 -0.00041 0.00080 -0.00059 0.00055 0.00004 -0.00004 -0.00001 0.00005 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00054 -0.00163 -0.00076 -0.00018 -0.00113 -0.00116 -0.00127 0.00081 -0.00031 -0.00035 -0.00025 0.00066 -0.00022 -0.00061 -0.00035 -0.00025 -0.00010 -0.00040 0.00051 -0.00121 -0.00049 0.00045 0.00004 0.00109 -0.00147 0.00038 -0.00025 -0.00008 0.00032 -0.00036 -0.00029 0.00065 -0.00067 0.00054 0.00013 0.00006 -0.00121 0.00115 0.00071 -0.00061 -0.00011 -0.00011 -0.00011 -0.00001 -0.00001 0.00023 0.00005 0.00013 -0.00005 0.00017 0.00010 -0.00024 -0.00006 -0.00003 0.00002 -0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00008 0.00002 0.00002 -0.00005 -0.00002 -0.00002 -0.00001 -0.00002 -0.00005 -0.00005 0.00001 0.00001 0.00005 0.00005 0.00006 0.00006 0.00205 -0.00165 -0.00086 -0.00020 -0.00089 -0.00123 -0.00140 0.00081 -0.00042 -0.00047 -0.00039 0.00071 -0.00022 -0.00088 -0.00047 -0.00026 -0.00010 -0.00029 0.00040 -0.00112 -0.00035 0.00051 -0.00016 0.00089 -0.00161 0.00072 -0.00061 0.00028 0.00034 -0.00034 -0.00043 0.00078 -0.00106 0.00013 0.00093 -0.00053 -0.00066 0.00119 0.00067 -0.00061 -0.00006 -0.00010 -0.00010 -0.00001 -0.00001 0.00022 0.00005 0.00013 -0.00004 0.00016 0.00010 -0.00023 -0.00006 -0.00003 0.00002 -0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00008 0.00002 0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 0.00001 0.00001 0.00005 0.00005 0.00006 0.00005 3.45342 2.64955 2.65097 1.92461 2.67640 2.53057 2.71913 2.66637 2.67117 2.65584 2.06555 2.66292 2.06671 2.68480 2.06606 2.05709 1.87066 2.21027 2.20226 1.82737 1.82731 2.31362 2.14226 1.92615 2.26564 2.09140 2.01235 2.15416 2.11667 2.06708 2.10275 2.11336 2.06181 2.06075 2.16063 2.09266 2.10557 2.08496 1.97329 2.13057 2.17932 -0.00006 3.14155 3.14159 0.00001 0.00012 -3.14158 -3.14153 -0.00004 0.00009 -3.14152 -0.00013 3.14157 -0.00002 -3.14159 3.14156 -0.00001 3.14158 0.00000 0.00000 -3.14158 -3.14155 0.00002 0.00001 3.14159 -3.14158 0.00000 0.00000 3.14158 -0.00001 3.14159 -3.14159 0.00002 3.14158 -0.00002 0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000846 0.000204 0.003335 0.000832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.052644e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 3 3 4 4 5 6 6 7 7 8 9 10 8 4 10 12 5 10 5 6 7 8 11 9 13 9 14 15 1.8264 1.403 1.4033 1.0186 1.4168 1.3398 1.4396 1.4105 1.4137 1.4057 1.0932 1.4088 1.0938 1.4212 1.0936 1.0887 -DE/DX = 0.0002|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001 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 4 4 10 5 2 2 5 3 3 4 4 4 8 5 5 9 1 1 6 7 7 8 2 2 3 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 12 12 10 5 6 6 4 7 7 8 11 11 9 13 13 6 9 9 8 14 14 3 15 15 107.1866 126.6559 126.1576 104.7648 104.7172 132.5311 122.7517 110.3088 129.9039 119.7873 115.3342 123.4086 121.2572 118.4545 120.5035 121.042 118.1933 118.065 123.7417 119.9307 120.678 119.3914 113.0226 122.108 124.8694 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 10 10 12 12 4 4 12 12 10 10 5 5 2 2 6 6 2 2 5 5 3 3 4 4 4 4 11 11 5 5 13 13 1 1 6 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 4 4 10 10 10 10 5 5 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 5 6 5 6 3 15 3 15 4 7 2 15 3 7 3 7 8 11 8 11 9 13 9 13 1 9 1 9 8 14 8 14 7 14 7 0.0027 180.0032 180.0006 0.0011 -0.0055 -180.0019 -180.0034 0.0002 -0.0039 -180.0019 0.0058 180.002 0.0007 -180.001 180.0002 -0.0015 180.0003 0.0014 0.0009 -179.998 -180.0022 -0.0001 -0.0001 180.002 -179.9979 0.0012 0.0011 180.0002 0.0022 180.0024 -180.0 0.0002 179.9963 -0.0039 -0.0028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.54129999999998 AuxInfo=1/0/N:9,7,6,10,8,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:15ClNN2C3C3C3C3C3C3C3HHHHH/rB:;;s2;s3s4;s4;s5;s1s6;s7s8;s2s3;s6;s2;s7;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 5.223238 0.000000 5.873290 2.222621 0.000000 3.974538 1.371357 2.279056 0.000000 4.514797 2.183495 1.375966 1.392267 0.000000 2.699540 2.530313 3.608830 1.395234 2.453419 0.000000 4.012024 3.517822 2.520646 2.412349 1.405138 2.844079 0.000000 1.724049 3.716372 4.150661 2.379010 2.790845 1.398733 2.434721 0.000000 2.700471 4.093982 3.737442 2.751754 2.411027 2.436068 1.400356 1.396735 0.000000 6.173710 1.367043 1.314328 2.212384 2.135290 3.589908 3.516865 4.521678 4.495546 0.000000 2.878202 2.880814 4.443188 2.165710 3.432433 1.084866 3.928843 2.178431 3.428374 4.151345 0.000000 5.571551 1.011394 3.189120 2.130321 3.168839 2.914238 4.455816 4.256853 4.870121 2.126330 2.884735 0.000000 4.863875 4.356630 2.852069 3.404570 2.173776 3.929453 1.085423 3.417495 2.163435 4.063800 5.014246 5.340842 0.000000 2.851668 5.178748 4.647116 3.839833 3.392971 3.420577 2.145315 2.161767 1.088087 5.516207 4.329455 5.956740 2.471150 0.000000 7.215008 2.145456 2.136691 3.240603 3.189679 4.583629 4.542962 5.584917 5.570717 1.080576 5.026104 2.537954 4.986721 6.580983 0.000000 3.4804752 0.7206675 0.5970436 -9.95282 -9.92970 -9.92342 -9.91348 -9.91256 -9.18915 -7.01449 -7.00099 -7.00047 -0.97148 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2.11730 -0.00031 0.92741 -0.36723 -0.00123 0.65910 0.38122 -0.00001 0.40954 -0.00108 0.05525 -0.66791 -0.15713 0.00966 -0.00053 -0.29461 -0.90964 -0.00051 -0.65589 -0.33165 -0.00231 0.85384 0.89462 0.18035 -0.96700 -0.00001 -0.37531 -2.13340 -0.53394 0.01976 0.87461 1.09263 -0.20329 0.23314 -0.27921 -0.42403 -0.23813 -1.35650 -0.39025 3.67693 -0.51720 -0.19587 0.55878 1.28898 -0.71868 -0.00003 -0.02643 -0.01078 -0.08095 -0.15690 0.01099 0.00269 -0.00514 -0.01087 0.00704 -0.00178 -0.07763 -0.04658 -0.01625 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74381 1.22405 0.97427 1.01003 1.08676 0.92489 1.78459 1.80201 1.80244 0.22816 0.22699 0.22763 0.69952 0.91852 0.91661 0.55712 0.91932 0.96691 1.15910 0.83109 0.83476 0.69830 0.99034 1.01277 1.14929 0.08776 0.16740 0.45664 1.15972 0.83033 0.88644 0.73282 0.97018 1.09438 0.88067 0.03915 0.15295 0.28983 1.17424 0.81397 0.76395 0.25603 0.88689 0.91245 0.84449 -0.11011 -0.05276 0.20385 1.17424 0.81394 0.76523 0.34344 0.88030 0.92885 0.83921 -0.02542 0.05688 0.22293 1.17426 0.81413 0.74280 0.51080 0.89713 0.94233 0.81905 0.00883 0.18235 0.23714 1.17437 0.81408 0.75535 0.53028 0.91472 0.95325 0.75460 -0.01069 0.17303 0.22713 1.17436 0.81400 0.75309 0.60390 0.80467 0.95143 0.84589 -0.07763 0.01076 0.25528 1.17433 0.81411 0.75087 0.50266 0.93736 0.91069 0.78993 0.09491 -0.01686 0.23987 1.17434 0.81417 0.77921 0.42291 0.93838 0.84472 0.82200 0.11895 0.14209 0.20861 0.51514 0.22734 0.49339 0.19317 0.51563 0.22907 0.51487 0.23142 0.51569 0.22016 1.3592 3.2549 -0.0002 3.5273 -65.9127 -54.6732 -67.3370 11.7973 -0.0004 -0.0001 -3.2717 7.9678 -4.6961 11.7973 -0.0004 -0.0001 98.6856 -0.8128 -0.0133 23.6991 15.6003 -0.0037 23.9302 -3.9792 -0.0070 0.0018 -1734.9479 -375.3952 -71.6095 120.5091 0.0506 76.3162 -0.0138 0.0500 -0.0035 -360.4026 -321.3109 -96.4173 0.0087 0.0110 10.1531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.54129999999998 AuxInfo=1/0/N:9,7,6,10,8,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:15ClNN2C3C3C3C3C3C3C3HHHHH/rB:;;s2;s3s4;s4;s5;s1s6;s7s8;s2s3;s6;s2;s7;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 5.350678 0.000000 6.015781 2.287966 0.000000 4.070608 1.402958 2.344273 0.000000 4.617448 2.251021 1.416761 1.439643 0.000000 2.781613 2.575545 3.685839 1.410549 2.501884 0.000000 4.113848 3.594216 2.564308 2.468490 1.413747 2.905356 0.000000 1.826384 3.751531 4.190281 2.379572 2.791512 1.405661 2.449990 0.000000 2.792469 4.169920 3.790860 2.800186 2.425128 2.492985 1.408782 1.421204 0.000000 6.313227 1.403289 1.339771 2.258535 2.183960 3.652931 3.573166 4.558919 4.558593 0.000000 2.915057 2.963364 4.553537 2.209747 3.507180 1.093244 3.998343 2.183077 3.479863 4.256194 0.000000 5.712431 1.018565 3.258342 2.170718 3.245179 2.972891 4.543505 4.311720 4.962241 2.166412 2.988318 0.000000 4.976475 4.432863 2.881412 3.465343 2.182844 3.999127 1.093772 3.449103 2.184071 4.112646 5.092102 5.427004 0.000000 2.893169 5.262556 4.723003 3.893029 3.426205 3.464366 2.180044 2.177425 1.093560 5.596364 4.356415 6.051788 2.530753 0.000000 7.365725 2.185988 2.155932 3.295769 3.243396 4.657680 4.602560 5.632590 5.640103 1.088699 5.147916 2.584840 5.034996 6.667548 0.000000 3.3274308 0.6909760 0.5721608 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= 117 117 117 117 117 MxSgAt= 15 MxSgA2= 15. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14085 LenC2= 2607 LenP2D= 9483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 5.77D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -838.566438929584 -838.576366990385 -0.009928060800 -838.668159996352 -0.091793005968 -838.678898395798 -0.010738399445 -838.715077364200 -0.036178968403 -838.715915350767 -0.000837986567 -838.715967128234 -0.000051777467 -838.715986131379 -0.000019003145 -838.715987683079 -0.000001551700 -838.715945744664 0.000041938415 -838.715945816408 -0.000000071744 -838.715945761159 0.000000055249 -838.715945920066 -0.000000158906 -838.715945923376 -0.000000003310 -838.715945923389 -0.000000000013 -838.715945923409 -0.000000000020 -838.715945923411 -0.000000000002 -838.715945923 17 8.364149503916e+02 -3.067739030341e+03 8.460570168896e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25671975. IVT= 62004 IEndB= 62004 NGot= 4160749568 MDV= 4136036834 LenX= 4136036834 LenY= 4136022469 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.34744345e-01 1.28057913e+00 -8.54267494e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 7 7 6 6 6 6 6 6 6 1 1 1 1 1 -0.043257494 0.012561550 0.000004220 0.002074152 0.036070222 0.000016293 0.022540371 -0.032216924 0.000019473 -0.019525916 0.018748400 -0.000036570 -0.017400229 -0.033328195 -0.000001658 -0.003661151 0.008383823 0.000019056 -0.001771073 -0.004301698 0.000005925 0.032486631 0.004922942 -0.000006775 0.002501090 -0.021499308 0.000004310 0.026020932 0.005284252 -0.000018100 -0.004300731 0.005719908 -0.000004463 0.001180488 0.006132606 0.000000458 0.002097947 -0.005243599 -0.000004458 -0.004700734 -0.001342628 0.000000662 0.005715717 0.000108648 0.000001628 0.043257494 0.014578371 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.727127977894 -838.727183331765 -0.000055353871 -838.727167858983 0.000015472782 -838.727193382458 -0.000025523474 -838.727194615076 -0.000001232618 -838.727194641529 -0.000000026453 -838.727194661488 -0.000000019959 -838.727194661657 -0.000000000168 -838.727194661738 -0.000000000081 -838.727194661749 -0.000000000011 -838.727194662 10 8.356318110606e+02 -3.044175754276e+03 8.347826999980e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25670822. IVT= 62004 IEndB= 62004 NGot= 4160749568 MDV= 4136036834 LenX= 4136036834 LenY= 4136022469 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= 7021 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 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 -100.704054 -14.070350 -14.002720 -9.976747 -9.972810 -9.964827 -9.941285 -9.932561 -9.922077 -9.921588 -9.183097 -7.008870 -6.995086 -6.994819 -0.949229 -0.820296 -0.810354 -0.758294 -0.696214 -0.670519 -0.592550 -0.576319 -0.551241 -0.511993 -0.462095 -0.447494 -0.417437 -0.409029 -0.407690 -0.388827 -0.349506 -0.339931 -0.337741 -0.291076 -0.274586 -0.270853 -0.230153 -0.223241 -0.211407 -0.067015 -0.033402 -0.018295 -0.007228 0.037080 0.090503 0.098476 0.109323 0.132069 0.134582 0.150837 0.164011 0.183832 0.196135 0.209533 0.253822 0.262779 0.276685 0.284981 0.287108 0.304934 0.318918 0.326292 0.338130 0.355581 0.357908 0.373273 0.392253 0.396047 0.404332 0.405414 0.420130 0.423310 0.450610 0.483685 0.486587 0.510277 0.544276 0.557104 0.586794 0.608847 0.611457 0.623192 0.651079 0.662820 0.689417 0.726639 0.757825 0.787214 0.803641 0.852539 0.862633 0.883804 0.943138 0.949328 0.981810 1.070646 1.081177 1.125021 1.154964 1.174519 1.263014 1.394642 1.413590 1.457657 5.873553 5.907982 5.908320 8.800434 22.259933 22.460135 22.515114 22.560428 22.622824 22.667569 22.757295 31.459217 31.538001 217.702133 137.016897 22.044826 22.047115 15.955576 15.957185 15.954408 15.953541 15.954768 15.955115 15.955655 21.398042 20.479031 20.497548 20.497474 1.797960 2.082439 1.964362 2.300838 1.673867 2.055646 1.521915 1.732057 1.705694 1.370343 1.679596 1.455712 1.477580 1.268965 1.139587 1.724283 1.828752 1.285427 1.469660 1.465334 1.800882 2.396558 1.924819 1.397236 1.629210 1.555064 1.661467 2.668799 1.833660 1.299121 1.311268 1.895496 1.517036 1.330411 1.376187 1.369265 1.355669 1.599822 1.360889 1.266390 1.274635 1.349508 1.971662 1.789899 1.317867 1.500025 1.363801 1.813989 1.823928 1.460401 2.092223 1.821995 1.960382 1.519681 2.205408 1.457610 1.907643 2.455484 2.634692 1.570210 2.838160 2.441408 2.013700 2.313209 2.575559 2.808408 2.044503 3.011816 2.080018 2.625008 3.196241 2.708042 2.637433 2.876197 2.929288 2.640565 2.557479 2.691544 2.944612 3.013645 2.957589 3.029999 3.193684 2.772970 2.812719 2.683569 2.774604 3.039696 3.740137 4.121287 16.519290 16.520728 16.574067 34.858836 57.409483 57.402456 57.404875 57.406492 57.395121 57.396410 57.382382 80.072832 80.068813 561.913633 8.356318110606D+02 PT292.700S 2017-06-11T09:28:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N C C C C 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0.77020 -0.11210 -1.29268 -0.00016 -0.60672 -1.89629 -0.74962 0.08916 0.43860 1.24805 -0.16514 0.07141 -0.38419 -0.40476 -0.61410 -1.16543 -0.56082 3.72474 -0.60883 -0.11136 0.19997 -1.38574 -0.70526 0.00000 -0.02311 -0.02319 -0.08296 -0.15436 0.01701 0.00244 -0.00701 -0.00924 0.00101 -0.00248 -0.07992 -0.04739 -0.01657 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74383 1.22402 0.97454 1.01047 1.08718 0.93037 1.78330 1.80171 1.80256 0.22881 0.22738 0.22794 0.67593 0.91011 0.91436 0.59644 0.94178 0.98516 1.15916 0.83110 0.83105 0.72660 0.97187 0.99971 1.14539 0.10870 0.18018 0.46504 1.15985 0.83023 0.89271 0.77016 0.95027 1.07298 0.87257 0.05978 0.16068 0.29756 1.17433 0.81404 0.76120 0.30570 0.86910 0.89392 0.83352 -0.11445 -0.06653 0.21180 1.17434 0.81401 0.76275 0.39554 0.86340 0.90872 0.82759 -0.02665 0.04382 0.23081 1.17429 0.81416 0.74431 0.52493 0.88816 0.94110 0.81367 0.01720 0.17366 0.23968 1.17439 0.81410 0.75493 0.54029 0.90782 0.94865 0.75541 -0.00237 0.16144 0.23029 1.17451 0.81401 0.75169 0.63403 0.75735 0.93454 0.83497 -0.05743 -0.03539 0.25482 1.17437 0.81415 0.75169 0.51997 0.93310 0.89981 0.78553 0.09798 -0.00426 0.24266 1.17443 0.81421 0.78071 0.43117 0.92595 0.82779 0.81052 0.11455 0.12903 0.21815 0.50959 0.22879 0.48912 0.19597 0.51105 0.23432 0.51107 0.23353 0.51123 0.22610 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N C C C C C C C H H H H H -0.065912 -0.418806 -0.066783 0.317362 0.005666 -0.331169 -0.284951 -0.063097 -0.215008 -0.226515 0.261619 0.314901 0.254627 0.255398 0.262669 0.00000 6.79213312e-01 1.23153269e+00 -1.28687936e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7264 3.1302 0.0000 3.5748 -66.9227 -54.2619 -68.0083 12.1747 -0.0009 -0.0003 -3.8584 8.8024 -4.9440 12.1747 -0.0009 -0.0003 108.3876 -0.5617 0.0074 24.5595 15.3259 0.0024 24.8004 -4.1996 0.0025 0.0010 -1819.3940 -386.5778 -72.9189 131.4628 -0.0472 81.6610 0.0088 -0.0428 0.0135 -374.7164 -337.0790 -100.1677 0.0049 -0.0149 11.1620 0 -838.7271947 8.853E-9 3.553E-4 -2.8686234,6.5443897,-3.6757663,9.0515598,-0.0006611,-0.0002125 C01 [X(C7H5Cl1N2)] 0.6792133 1.2315327 -0.0000129 @ -0.000216906 0.000142410 0.000001052 -0.000207231 -0.000626630 -0.000007043 -0.000139851 0.000375557 -0.000011718 0.001078871 -0.000260044 0.000001115 0.000260993 0.000960448 0.000004842 -0.000620387 0.000168698 -0.000000797 0.000431660 -0.000319160 0.000004001 0.000610899 -0.000455119 0.000000722 -0.000592976 0.000557131 -0.000001579 -0.000743979 -0.000445413 0.000011589 0.000053577 -0.000103182 0.000000240 -0.000082999 -0.000080281 -0.000001258 0.000055587 0.000099210 -0.000000466 0.000217164 -0.000035983 -0.000001673 -0.000104421 0.000022358 0.000000974 147.54129999999998 AuxInfo=1/0/N:9,7,6,10,8,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:15ClNN2C3C3C3C3C3C3C3HHHHH/rB:;;s2;s3s4;s4;s5;s1s6;s7s8;s2s3;s6;s2;s7;s9;s10;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000078599 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H5ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 147.54129999999998 0 1 AuxInfo=1/0/N:9,7,6,10,8,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:15ClNN2C3C3C3C3C3C3C3HHHHH/rB:;;s2;s3s4;s4;s5;s1s6;s7s8;s2s3;s6;s2;s7;s9;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11460.inp" -scrdir="/scratch/" chk=000078599-Freq.chk nprocshared=8 mem=31GB #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 000078599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 14 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 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 (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| 0.001141 0.000361 0.003366 0.001146 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -4.561061e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 535.0340160702 118 272 118 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.54129999999998 AuxInfo=1/0/N:9,7,6,10,8,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:15ClNN2C3C3C3C3C3C3C3HHHHH/rB:;;s2;s3s4;s4;s5;s1s6;s7s8;s2s3;s6;s2;s7;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 5.350678 0.000000 6.015780 2.287966 0.000000 4.070608 1.402957 2.344273 0.000000 4.617448 2.251021 1.416761 1.439643 0.000000 2.781613 2.575545 3.685839 1.410550 2.501884 0.000000 4.113847 3.594217 2.564308 2.468490 1.413747 2.905357 0.000000 1.826384 3.751531 4.190281 2.379572 2.791512 1.405661 2.449991 0.000000 2.792469 4.169920 3.790860 2.800186 2.425128 2.492986 1.408782 1.421204 0.000000 6.313227 1.403289 1.339772 2.258536 2.183961 3.652931 3.573167 4.558920 4.558594 0.000000 2.915057 2.963364 4.553537 2.209747 3.507180 1.093244 3.998344 2.183077 3.479864 4.256194 0.000000 5.712430 1.018565 3.258342 2.170717 3.245178 2.972890 4.543505 4.311720 4.962241 2.166412 2.988317 0.000000 4.976475 4.432863 2.881411 3.465343 2.182843 3.999127 1.093771 3.449103 2.184071 4.112646 5.092102 5.427003 0.000000 2.893169 5.262557 4.723002 3.893030 3.426205 3.464366 2.180044 2.177426 1.093560 5.596365 4.356416 6.051788 2.530753 0.000000 7.365725 2.185989 2.155933 3.295770 3.243397 4.657680 4.602561 5.632590 5.640103 1.088699 5.147917 2.584840 5.034995 6.667548 0.000000 C7H5ClN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.54129999999998 AuxInfo=1/0/N:9,7,6,10,8,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:15ClNN2C3C3C3C3C3C3C3HHHHH/rB:;;s2;s3s4;s4;s5;s1s6;s7s8;s2s3;s6;s2;s7;s9;s10;/rC:;;;;;;;;;;;;;;; 3.3274296 0.6909760 0.5721607 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= 2775 NPrTT= 14085 LenC2= 2607 LenP2D= 9483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 5.77D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -838.593710157896 -838.589772362598 0.003937795298 -838.675751115091 -0.085978752493 -838.690214711531 -0.014463596440 -838.726251851726 -0.036037140194 -838.727103699044 -0.000851847318 -838.727165243269 -0.000061544225 -838.727189285817 -0.000024042548 -838.727192172566 -0.000002886748 -838.727189745917 0.000002426648 -838.727189748736 -0.000000002818 -838.727189793288 -0.000000044552 -838.727189921251 -0.000000127963 -838.727189926212 -0.000000004961 -838.727189926274 -0.000000000061 -838.727189926311 -0.000000000038 -838.727189926313 -0.000000000002 -838.727189926 17 8.356317014670e+02 -3.044175295642e+03 8.347823881789e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25671014. IVT= 62196 IEndB= 62196 NGot= 4160749568 MDV= 4136036642 LenX= 4136036642 LenY= 4136022277 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25660101. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.42D-15 2.08D-09 XBig12= 3.39D+02 9.84D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.42D-15 2.08D-09 XBig12= 6.19D+01 1.58D+00. 45 vectors produced by pass 2 Test12= 6.42D-15 2.08D-09 XBig12= 6.53D-01 1.88D-01. 45 vectors produced by pass 3 Test12= 6.42D-15 2.08D-09 XBig12= 6.16D-04 3.29D-03. 38 vectors produced by pass 4 Test12= 6.42D-15 2.08D-09 XBig12= 1.34D-07 7.39D-05. 11 vectors produced by pass 5 Test12= 6.42D-15 2.08D-09 XBig12= 2.43D-11 5.74D-07. 2 vectors produced by pass 6 Test12= 6.42D-15 2.08D-09 XBig12= 3.10D-15 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 231 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.970 4.593 95.482 -0.004 0.003 37.487 290.194 10.213 213.182 -0.008 0.008 54.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT254.900S 2017-06-13T09:02:50.000+02:00 -100.70407 -14.07035 -14.00272 -9.97675 -9.97281 -9.96483 -9.94129 -9.93257 -9.92208 -9.92159 -9.18311 -7.00888 -6.99510 -6.99483 -0.94923 -0.82030 -0.81036 -0.75830 -0.69622 -0.67052 -0.59255 -0.57632 -0.55124 -0.51200 -0.46210 -0.44750 -0.41744 -0.40903 -0.40769 -0.38883 -0.34951 -0.33993 -0.33774 -0.29108 -0.27459 -0.27085 -0.23015 -0.22324 -0.21141 -0.06702 -0.03340 -0.01830 -0.00723 0.03708 0.09050 0.09847 0.10933 0.13207 0.13458 0.15083 0.16400 0.18383 0.19613 0.20954 0.25382 0.26278 0.27668 0.28498 0.28711 0.30494 0.31891 0.32630 0.33813 0.35558 0.35792 0.37327 0.39225 0.39604 0.40433 0.40541 0.42013 0.42331 0.45060 0.48369 0.48658 0.51027 0.54428 0.55709 0.58678 0.60884 0.61145 0.62319 0.65106 0.66280 0.68939 0.72663 0.75781 0.78717 0.80364 0.85252 0.86262 0.88380 0.94314 0.94933 0.98181 1.07064 1.08117 1.12501 1.15496 1.17452 1.26302 1.39464 1.41358 1.45767 5.87353 5.90796 5.90833 8.80042 22.25993 22.46013 22.51511 22.56043 22.62282 22.66757 22.75729 31.45921 31.53800 217.70212 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N C C C C C C C H H H H H -0.065950 -0.418828 -0.066791 0.317334 0.005706 -0.331167 -0.284967 -0.063047 -0.215027 -0.226511 0.261628 0.314906 0.254629 0.255400 0.262685 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl N N C C C C C C C -0.065950 -0.103922 -0.066791 0.317334 0.005706 -0.069539 -0.030338 -0.063047 0.040373 0.036173 0.00000 -6.22653415e-01 -1.26109986e+00 -1.28586745e-05 1.47969976e+02 4.59312175e+00 9.54817832e+01 -4.08277099e-03 2.72999696e-03 3.74872599e+01 -0.0027 -0.0022 0.0008 7.0602 13.5496 21.6837 118.4128 225.1488 236.9196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 118.4086 225.1468 236.9188 314.1699 349.6988 420.2916 429.8576 576.1099 592.5271 599.1472 628.8669 676.3438 759.0006 778.7333 814.2752 832.0579 852.6113 878.2132 910.6899 954.4744 1047.1525 1074.9425 1107.8836 1171.1159 1232.7792 1253.9874 1280.0595 1334.7319 1385.3019 1435.4004 1458.6201 1468.8814 1583.5348 1629.2791 3160.9691 3168.5505 3180.9413 3229.7865 3597.2570 8.3750 8.4233 4.2305 6.5780 16.6201 2.8440 4.4831 6.9410 2.4633 2.1946 1.9201 7.8586 3.3136 5.2531 1.4501 1.4879 1.5238 6.6080 6.1444 1.3384 2.0389 1.9005 1.8720 1.6850 1.5358 4.0360 1.9829 1.8806 3.9561 3.6311 6.4700 2.8649 7.8570 7.7451 1.0884 1.0938 1.0978 1.0986 1.0819 0.0692 0.2516 0.1399 0.3825 1.1975 0.2960 0.4881 1.3573 0.5095 0.4642 0.4474 2.1180 1.1247 1.8769 0.5665 0.6069 0.6526 3.0028 3.0024 0.7184 1.3172 1.2939 1.3537 1.3616 1.3752 3.7393 1.9143 1.9740 4.4731 4.4079 8.1104 3.6419 11.6082 12.1134 6.4075 6.4701 6.5444 6.7522 8.2487 0.2348 2.0887 15.2508 0.0579 1.6766 17.4927 14.3824 9.6272 7.1033 92.6555 23.7329 13.3395 2.6741 3.9189 3.7739 80.3456 23.4473 32.4660 3.2142 0.8940 19.2585 23.5897 4.8078 12.3101 17.1102 12.9765 15.9345 67.3579 6.8983 49.7271 0.3889 17.4576 14.3893 30.5682 0.8570 1.1657 4.1698 1.0344 54.2540 17 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.24 0.00 0.00 -0.07 0.00 0.00 0.29 0.00 0.00 -0.26 0.00 0.00 -0.06 0.00 0.00 -0.35 0.00 0.00 -0.13 0.00 0.00 -0.23 0.00 0.00 -0.20 0.00 0.00 0.29 0.00 0.00 -0.38 0.00 0.00 -0.12 0.00 0.00 -0.03 0.00 0.00 -0.16 0.00 0.00 0.53 0.11 0.28 0.00 -0.22 0.04 0.00 0.07 0.12 0.00 -0.09 -0.14 0.00 0.05 -0.09 0.00 -0.08 -0.25 0.00 0.09 -0.16 0.00 -0.03 -0.26 0.00 0.03 -0.25 0.00 -0.10 0.18 0.00 -0.14 -0.27 0.00 -0.39 0.05 0.00 0.15 -0.14 0.00 0.10 -0.32 0.00 -0.14 0.33 0.00 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 0.00 0.18 0.00 0.00 0.13 0.00 0.00 0.25 0.00 0.00 0.16 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.27 0.00 0.00 -0.15 0.00 0.00 0.24 0.00 0.00 -0.44 0.00 0.00 -0.11 0.00 0.00 -0.57 0.00 0.00 -0.36 0.00 0.00 0.07 0.00 0.00 0.25 0.00 0.00 -0.19 0.00 0.00 0.23 0.00 0.00 0.19 0.00 0.00 -0.27 0.00 0.00 0.21 0.00 0.00 -0.35 0.00 0.00 -0.10 0.00 0.00 -0.17 0.00 0.00 -0.42 0.00 0.00 0.24 0.00 0.00 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