Gaussian 09 GINC-KIMIK2035 CBGUSER 000228221 EM64L-G09RevD.01 7-Jan-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 169.56669999999997 0 1 AuxInfo=1/0/N:7,5,3,10,11,8,9,4,12,6,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:26ClNCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s5;s6;s6;s8;s9;s1s10s11;s3;s3;s4;s4;s5;s5;s2;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2132.inp" -scrdir="/scratch/" chk=000228221.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228221 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 35 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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 R25 R26 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 4 6 19 4 5 13 14 15 16 7 17 18 8 9 20 21 22 10 23 11 24 12 25 12 26 1.7265 1.49 1.4107 1.0199 1.5356 1.5349 1.1072 1.1093 1.1134 1.1152 1.5263 1.1084 1.1081 1.4138 1.4192 1.0961 1.0964 1.0964 1.3938 1.0861 1.3906 1.0868 1.3961 1.0906 1.3987 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 A43 A44 A45 4 4 6 4 4 4 5 5 13 2 2 2 3 3 15 3 3 3 7 7 17 2 2 8 5 5 5 20 20 21 6 6 10 6 6 11 8 8 12 9 9 12 1 1 10 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 19 19 5 13 14 13 14 14 3 15 16 15 16 16 7 17 18 17 18 18 8 9 9 20 21 22 21 22 22 10 23 23 11 24 24 12 25 25 12 26 26 10 11 11 119.4945 113.8022 115.4008 110.8309 110.585 109.922 109.7404 109.8111 105.8315 109.8933 111.5644 107.9052 110.3812 109.9917 107.0286 111.5019 109.9196 110.0301 109.6258 109.6722 105.9385 122.0259 118.197 119.6278 111.788 111.1295 111.7135 107.3068 107.381 107.2755 119.9537 120.7059 119.3338 120.084 120.247 119.6641 119.4022 120.2817 120.3161 119.2348 120.4806 120.2844 119.2086 119.0969 121.6944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 6 6 6 19 19 19 4 4 19 19 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 17 17 17 18 18 18 2 2 9 9 2 2 8 8 6 6 23 23 6 6 24 24 8 8 25 25 9 9 26 26 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 4 4 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 15 16 3 15 16 8 9 8 9 2 15 16 2 15 16 2 15 16 7 17 18 7 17 18 7 17 18 20 21 22 20 21 22 20 21 22 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 1 11 1 11 1 10 1 10 -172.406 -49.6371 67.6601 -30.3944 92.3745 -150.3283 -22.9003 161.5603 -164.3343 20.1263 -177.6001 58.9357 -58.943 60.4669 -62.9973 179.124 -56.0258 -179.4901 62.6312 -179.8105 58.4046 -57.8906 -57.3846 -179.1695 64.5353 58.5501 -63.2348 -179.5299 60.412 -179.7238 -59.9496 -177.6332 -57.769 62.0052 -61.7145 58.1497 177.9239 -174.9788 4.0812 0.4986 179.5586 175.0386 -4.1558 -0.6111 -179.8055 -0.2943 179.7225 -179.3672 0.6496 0.5139 -179.6387 179.7131 -0.4396 -179.7627 0.2014 0.2205 -179.8153 179.6519 -0.3124 -0.1958 179.84 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 156 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 26 26 26 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= 5460 NPrTT= 26858 LenC2= 4845 LenP2D= 16162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.43D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00235 0.00305 0.00418 0.00521 0.01373 0.01906 0.01965 0.02001 0.02062 0.02109 0.02125 0.02145 0.02156 0.02169 0.03490 0.03517 0.04124 0.04812 0.04858 0.05443 0.05517 0.05552 0.08280 0.08362 0.09109 0.12118 0.12211 0.12513 0.15993 0.15999 0.16000 0.16001 0.16004 0.16022 0.16059 0.16317 0.21749 0.21912 0.21975 0.22019 0.22224 0.23006 0.25000 0.25114 0.25750 0.28270 0.29141 0.29539 0.30696 0.32085 0.32260 0.32665 0.32777 0.32809 0.32934 0.33614 0.34097 0.34122 0.34405 0.34741 0.34960 0.35258 0.35702 0.40455 0.41330 0.43488 0.44441 0.44645 0.46272 0.47234 0.51267 RFO step: Lambda=-1.54156822D-07. 1 2 3 0.00161144 0.00000235 0.00000000 0.00000791 0.00000782 0.00000782 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A39 A40 A41 A42 A43 A44 A45 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.45913 2.76930 2.63311 1.92631 2.91257 2.91958 2.09726 2.09695 2.10210 2.10177 2.91681 2.09536 2.09523 2.69838 2.70105 2.09047 2.08830 2.09044 2.66733 2.06674 2.65969 2.07349 2.65723 2.06789 2.66453 2.06786 2.16742 2.05293 2.06283 1.96450 1.90730 1.90724 1.90744 1.90815 1.86664 1.93491 1.92541 1.92427 1.90732 1.90691 1.86355 1.96706 1.90710 1.90679 1.91109 1.91140 1.85716 2.12362 2.09588 2.06369 1.93884 1.94236 1.93863 1.88067 1.87986 1.88077 2.10605 2.10220 2.07494 2.11344 2.08857 2.08117 2.08796 2.09591 2.09931 2.08172 2.09963 2.10184 2.08630 2.08338 2.11351 3.13354 -1.03442 1.01959 -0.01088 2.10434 -2.12484 0.00103 -3.14096 -3.13772 0.00348 3.13458 1.00873 -1.02445 1.01196 -1.11390 3.13612 -1.02511 3.13222 1.09905 3.13702 1.00818 -1.01714 -1.02362 3.13073 1.10540 1.01405 -1.11479 -3.14012 1.04580 3.14138 -1.04625 -3.11080 -1.01522 1.08034 -1.08062 1.01496 3.11052 -3.14106 0.00101 0.00092 -3.14020 3.14139 -0.00005 -0.00058 3.14116 -0.00057 3.14136 3.14056 -0.00070 -0.00011 3.14155 3.14134 -0.00019 -3.14151 -0.00015 -0.00025 3.14111 -3.14134 0.00048 0.00019 -3.14117 0.00014 -0.00004 -0.00012 -0.00005 -0.00002 -0.00005 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00005 -0.00002 -0.00004 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00004 -0.00004 0.00008 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00082 -0.00009 0.00007 0.00002 0.00011 0.00003 -0.00004 0.00001 0.00004 -0.00007 0.00008 -0.00002 0.00000 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00003 0.00002 -0.00009 -0.00001 -0.00007 -0.00002 -0.00008 -0.00008 -0.00002 0.00007 0.00000 -0.00010 0.00002 -0.00001 0.00002 0.00001 -0.00004 -0.00011 0.00015 -0.00002 0.00001 -0.00003 -0.00002 0.00006 -0.00003 -0.00004 0.00007 0.00009 -0.00009 0.00000 -0.00006 -0.00001 -0.00008 0.00006 0.00003 0.00007 0.00003 0.00012 -0.00015 0.00006 0.00003 -0.00009 -0.00017 0.00001 0.00016 -0.00019 0.00001 0.00018 -0.00013 -0.00013 0.00027 0.00213 0.00231 0.00223 -0.00250 -0.00233 -0.00241 -0.00249 -0.00171 0.00218 0.00295 0.00169 0.00164 0.00155 0.00162 0.00156 0.00147 0.00166 0.00160 0.00151 0.00061 0.00068 0.00057 0.00067 0.00074 0.00064 0.00069 0.00077 0.00066 0.00000 0.00003 0.00006 -0.00006 -0.00003 -0.00001 -0.00002 0.00001 0.00004 0.00047 0.00016 -0.00029 -0.00060 -0.00044 -0.00030 0.00031 0.00045 0.00004 0.00005 0.00035 0.00036 -0.00008 -0.00009 -0.00022 -0.00023 0.00010 0.00021 0.00009 0.00019 -0.00008 -0.00019 -0.00007 -0.00017 0.00008 0.00001 -0.00028 -0.00010 -0.00017 -0.00019 0.00005 0.00003 -0.00001 0.00008 -0.00005 0.00000 0.00002 -0.00007 0.00011 -0.00001 -0.00002 0.00001 0.00008 -0.00001 0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00004 -0.00008 0.00013 -0.00004 -0.00012 0.00009 0.00003 0.00011 -0.00006 -0.00005 -0.00010 0.00008 0.00031 -0.00021 -0.00006 -0.00003 -0.00005 -0.00002 0.00006 0.00008 0.00002 -0.00008 -0.00018 0.00005 0.00012 0.00006 -0.00005 0.00012 -0.00005 0.00000 -0.00009 -0.00008 -0.00015 0.00024 -0.00008 -0.00006 0.00015 -0.00004 0.00007 -0.00004 -0.00006 0.00010 -0.00004 -0.00008 -0.00006 0.00014 0.00053 0.00025 0.00046 0.00028 0.00000 0.00021 -0.00129 -0.00115 -0.00104 -0.00089 0.00079 0.00089 0.00107 0.00066 0.00076 0.00095 0.00066 0.00076 0.00094 0.00096 0.00091 0.00099 0.00107 0.00102 0.00110 0.00104 0.00099 0.00107 0.00019 0.00013 0.00006 0.00018 0.00012 0.00006 0.00014 0.00008 0.00002 0.00020 0.00012 0.00006 -0.00002 -0.00024 -0.00029 -0.00010 -0.00016 0.00006 -0.00011 0.00014 -0.00004 0.00001 0.00008 0.00006 0.00013 -0.00009 -0.00016 0.00008 0.00002 0.00006 0.00012 -0.00001 0.00005 0.00090 -0.00009 -0.00021 -0.00008 -0.00006 -0.00016 0.00000 0.00005 0.00003 0.00001 0.00002 -0.00002 0.00002 -0.00007 0.00007 -0.00001 -0.00002 0.00000 0.00012 0.00000 0.00008 -0.00002 -0.00014 -0.00007 -0.00013 -0.00006 -0.00011 0.00010 -0.00001 -0.00005 0.00009 -0.00007 0.00013 -0.00006 -0.00003 -0.00009 0.00004 0.00020 -0.00006 -0.00008 -0.00002 -0.00009 -0.00004 0.00012 0.00005 -0.00003 -0.00001 -0.00009 -0.00004 0.00013 -0.00001 -0.00005 0.00004 0.00001 0.00003 -0.00002 -0.00005 -0.00004 0.00009 -0.00003 -0.00003 0.00006 -0.00021 0.00009 0.00012 -0.00025 0.00012 0.00013 -0.00021 -0.00020 0.00041 0.00266 0.00256 0.00269 -0.00223 -0.00233 -0.00220 -0.00377 -0.00286 0.00114 0.00206 0.00248 0.00253 0.00262 0.00228 0.00233 0.00242 0.00232 0.00236 0.00246 0.00157 0.00159 0.00156 0.00174 0.00176 0.00173 0.00174 0.00176 0.00173 0.00019 0.00016 0.00013 0.00012 0.00009 0.00005 0.00012 0.00009 0.00005 0.00067 0.00028 -0.00023 -0.00062 -0.00068 -0.00059 0.00021 0.00030 0.00010 -0.00006 0.00049 0.00032 -0.00007 -0.00001 -0.00015 -0.00010 0.00001 0.00005 0.00017 0.00021 -0.00003 -0.00006 -0.00008 -0.00012 3.46003 2.76921 2.63290 1.92622 2.91250 2.91943 2.09727 2.09700 2.10213 2.10178 2.91683 2.09534 2.09526 2.69831 2.70112 2.09045 2.08828 2.09044 2.66744 2.06675 2.65976 2.07347 2.65709 2.06782 2.66440 2.06780 2.16732 2.05303 2.06281 1.96445 1.90739 1.90717 1.90757 1.90809 1.86661 1.93482 1.92545 1.92447 1.90725 1.90683 1.86353 1.96697 1.90706 1.90691 1.91114 1.91137 1.85714 2.12353 2.09584 2.06382 1.93883 1.94231 1.93867 1.88068 1.87989 1.88075 2.10599 2.10216 2.07503 2.11342 2.08854 2.08123 2.08776 2.09600 2.09943 2.08147 2.09974 2.10197 2.08609 2.08318 2.11392 3.13620 -1.03187 1.02227 -0.01311 2.10201 -2.12704 -0.00275 3.13937 -3.13658 0.00554 3.13706 1.01125 -1.02182 1.01424 -1.11157 3.13854 -1.02280 3.13458 1.10150 3.13859 1.00977 -1.01558 -1.02188 3.13248 1.10714 1.01579 -1.11304 -3.13838 1.04599 3.14154 -1.04612 -3.11068 -1.01513 1.08040 -1.08050 1.01505 3.11057 -3.14039 0.00129 0.00069 -3.14082 3.14072 -0.00064 -0.00037 3.14146 -0.00046 3.14130 3.14104 -0.00038 -0.00018 3.14153 3.14118 -0.00029 -3.14150 -0.00010 -0.00008 3.14132 -3.14137 0.00042 0.00011 -3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000024 0.006403 0.001612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.898678e-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 R25 R26 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 4 6 19 4 5 13 14 15 16 7 17 18 8 9 20 21 22 10 23 11 24 12 25 12 26 1.8305 1.4654 1.3934 1.0194 1.5413 1.545 1.1098 1.1097 1.1124 1.1122 1.5435 1.1088 1.1088 1.4279 1.4293 1.1062 1.1051 1.1062 1.4115 1.0937 1.4074 1.0972 1.4061 1.0943 1.41 1.0943 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A39 A40 A41 A42 A43 A44 A45 4 4 6 4 4 4 5 5 13 2 2 2 3 3 15 3 3 3 7 7 17 2 2 8 5 5 5 20 20 21 6 6 10 6 6 11 8 8 12 9 9 12 1 1 10 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 19 19 5 13 14 13 14 14 3 15 16 15 16 16 7 17 18 17 18 18 8 9 9 20 21 22 21 22 22 10 23 23 11 24 24 12 25 25 12 26 26 10 11 11 124.1842 117.6243 118.1912 112.5576 109.2802 109.2769 109.2881 109.3292 106.9507 110.8624 110.3177 110.2525 109.2811 109.258 106.7734 112.7042 109.2688 109.2511 109.4972 109.5149 106.4073 121.6745 120.0848 118.2407 111.0872 111.2892 111.0751 107.7546 107.7078 107.7604 120.6675 120.4471 118.8854 121.0913 119.6663 119.2424 119.6315 120.0868 120.2816 119.274 120.2997 120.4263 119.5364 119.3686 121.095 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 6 6 6 19 19 19 4 4 19 19 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 17 17 17 18 18 18 2 2 9 9 2 2 8 8 6 6 23 23 6 6 24 24 8 8 25 25 9 9 26 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 4 4 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 15 16 3 15 16 8 9 8 9 2 15 16 2 15 16 2 15 16 7 17 18 7 17 18 7 17 18 20 21 22 20 21 22 20 21 22 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 1 11 1 11 1 10 1 179.5386 -59.2681 58.418 -0.6236 120.5696 -121.7442 0.0588 180.0364 -179.7781 0.1995 179.5981 57.7958 -58.6964 57.9808 -63.8215 179.6862 -58.7347 179.463 62.9708 179.7383 57.7645 -58.2779 -58.6489 179.3773 63.3349 58.1008 -63.873 -179.9154 59.9199 179.9876 -59.9455 -178.2355 -58.1677 61.8991 -61.9149 58.1528 178.2197 -179.9696 0.0577 0.0524 -179.9202 179.9886 -0.003 -0.0331 179.9753 -0.0324 179.9867 179.9407 -0.0403 -0.0063 179.9973 179.9854 -0.011 -179.9952 -0.0084 -0.0144 179.9724 -179.9855 0.0277 0.0109 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.56669999999997 AuxInfo=1/0/N:7,5,3,10,11,8,9,4,12,6,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:26ClNCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s5;s6;s6;s8;s9;s1s10s11;s3;s3;s4;s4;s5;s5;s2;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.918850 0.000000 8.260317 2.477015 0.000000 6.825754 1.490034 1.535648 0.000000 9.314028 3.838989 1.534892 2.527944 0.000000 4.511564 1.410678 3.799499 2.505987 5.024961 0.000000 10.711840 5.007069 2.530422 3.889108 1.526347 6.309146 0.000000 3.993491 2.470657 4.446356 2.937702 5.366174 1.413804 6.803187 0.000000 3.990044 2.428172 4.865766 3.774597 6.222076 1.419184 7.387641 2.448828 0.000000 2.698573 3.732711 5.832750 4.326447 6.740954 2.430880 8.190001 1.393765 2.811445 0.000000 2.699142 3.703826 6.155778 4.930167 7.436555 2.434413 8.678098 2.815328 1.390596 2.440754 0.000000 1.726454 4.192795 6.545169 5.134022 7.642712 2.785112 9.014496 2.408812 2.406199 1.396133 1.398654 0.000000 8.490490 2.742288 1.107202 2.186260 2.174807 4.044619 2.756805 4.899028 4.887300 6.232706 6.222067 6.779141 0.000000 8.544511 2.697618 1.109277 2.179355 2.177268 4.077217 2.767986 4.827962 5.033856 6.192620 6.351831 6.827992 1.768196 0.000000 6.729036 2.163206 2.188348 1.113422 2.774754 2.767826 4.194033 2.942473 4.015020 4.233880 5.035812 5.106899 2.555371 3.106487 0.000000 6.817035 2.117936 2.184699 1.115211 2.769511 2.833928 4.190200 2.845123 4.208376 4.196033 5.213255 5.191651 3.108627 2.539212 1.791833 0.000000 9.312138 4.125191 2.178001 2.761072 1.108396 5.199037 2.166736 5.319008 6.497700 6.661648 7.631119 7.685621 3.093829 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6.281558 1.086114 3.439009 2.146025 3.901357 3.390840 4.762761 4.588235 2.555242 2.236524 4.588329 4.748377 3.708774 6.738860 6.901760 6.624782 0.000000 4.846367 2.651901 4.892209 4.095490 6.354601 2.179273 7.349567 3.435821 1.086838 3.898265 2.147313 3.392212 4.729590 4.955178 4.437390 4.689813 6.755986 6.588405 2.364461 7.293487 8.357034 7.440187 4.343068 0.000000 2.845893 4.624416 6.515177 4.982894 7.246212 3.422803 8.741811 2.159892 3.902006 1.090650 3.425494 2.162388 7.004073 6.914426 4.795998 4.685090 7.048357 7.121243 5.456502 9.141321 9.359932 9.082130 2.475839 4.988811 0.000000 2.845224 4.584001 7.022466 5.893107 8.365174 3.427799 9.539918 3.905837 2.159113 3.424841 1.090610 2.164288 6.988339 7.166560 6.013721 6.236820 8.614918 8.459593 4.659333 9.561919 10.479297 9.694951 4.991811 2.481711 4.319278 0.000000 3.7275426 0.2333692 0.2213735 -9.90581 -9.90532 -9.90316 -9.90128 -9.89982 -9.89915 -9.88454 -9.17218 -6.99737 -6.98398 -6.98369 -0.85372 -0.81285 -0.75443 -0.72639 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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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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|25 H 1S|2S|26 H 1S|2S 0.74380 1.22407 0.97412 1.01024 1.08367 0.92486 1.78428 1.80248 1.80250 0.22824 0.22709 0.22775 0.69497 0.92287 0.91605 0.55375 0.93992 0.97346 1.15920 0.83107 0.82124 0.77575 0.93200 0.94980 1.20599 0.10177 0.14013 0.47928 1.17428 0.81421 0.72309 0.62780 0.86008 0.88201 0.92361 0.05716 0.15177 0.18748 1.17434 0.81424 0.73167 0.63706 0.82826 0.85567 0.93921 0.05361 0.11483 0.20819 1.17428 0.81430 0.72465 0.59970 0.86021 0.88195 0.92047 0.03996 0.13896 0.18825 1.17440 0.81411 0.76970 0.29603 0.84582 0.94018 0.78910 -0.09203 -0.17727 0.18751 1.17422 0.81435 0.72615 0.67558 0.88327 0.91330 0.92384 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.56669999999997 AuxInfo=1/0/N:7,5,3,10,11,8,9,4,12,6,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:26ClNCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s5;s6;s6;s8;s9;s1s10s11;s3;s3;s4;s4;s5;s5;s2;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.058783 0.000000 8.432927 2.476237 0.000000 7.000707 1.465449 1.541264 0.000000 9.539872 3.856388 1.544977 2.566978 0.000000 4.665534 1.393381 3.814086 2.526577 5.080429 0.000000 10.943940 5.047262 2.571037 3.945949 1.543510 6.371956 0.000000 4.121660 2.463728 4.480643 2.966544 5.445666 1.427921 6.895996 0.000000 4.116402 2.445653 4.902673 3.821231 6.300287 1.429334 7.467811 2.452231 0.000000 2.804592 3.748487 5.887018 4.377867 6.845008 2.467242 8.305290 1.411488 2.824545 0.000000 2.805427 3.736502 6.212659 4.995930 7.540891 2.470143 8.783609 2.832292 1.407446 2.452205 0.000000 1.830494 4.228309 6.612884 5.205290 7.761278 2.835040 9.138796 2.435601 2.431014 1.406146 1.410008 0.000000 8.665389 2.711893 1.109824 2.176419 2.179777 4.052578 2.803467 4.881633 4.969314 6.248444 6.315408 6.847033 0.000000 8.660603 2.717692 1.109659 2.176254 2.180187 4.053275 2.799709 4.876365 4.973135 6.242120 6.316355 6.843563 1.783578 0.000000 6.982723 2.125321 2.178335 1.112383 2.792423 2.851120 4.233176 2.950094 4.190320 4.297457 5.226567 5.256047 2.530835 3.094247 0.000000 6.971923 2.124370 2.177906 1.112210 2.799153 2.844650 4.234715 2.938914 4.185487 4.285673 5.219462 5.246015 3.094068 2.524488 1.785633 0.000000 9.513337 4.148799 2.178776 2.791565 1.108815 5.241774 2.180444 5.423957 6.525173 6.779704 7.687530 7.783531 3.093960 2.533147 3.111393 2.563686 0.000000 9.522285 4.147009 2.178500 2.795316 1.108750 5.244392 2.180624 5.433788 6.524405 6.790811 7.689635 7.790827 2.528675 3.093992 2.560359 3.128659 1.775759 0.000000 6.591791 1.019357 2.544336 2.138203 4.073161 2.079085 5.011439 3.369980 2.613437 4.544516 4.015120 4.786547 2.517096 2.533871 2.874857 2.879740 4.506442 4.497155 0.000000 11.168028 5.211065 2.839484 4.273815 2.198822 6.561642 1.106227 7.203944 7.557726 8.606618 8.902468 9.353681 2.618920 3.164453 4.461843 4.804832 3.107727 2.546905 5.043087 0.000000 11.739739 5.984620 3.533218 4.761573 2.200504 7.258478 1.105078 7.639502 8.426246 9.033024 9.705176 9.961268 3.817349 3.814956 4.915337 4.919692 2.525036 2.525183 6.040696 1.786196 0.000000 11.159957 5.212210 2.839495 4.271023 2.198661 6.559204 1.106215 7.196094 7.558098 8.597396 8.900311 9.347190 3.171098 2.614946 4.800950 4.455055 2.546381 3.107715 5.051210 1.786581 1.786253 0.000000 4.967835 2.724642 4.170916 2.639707 4.860988 2.194953 6.377438 1.093674 3.452018 2.163291 3.925809 3.419817 4.703558 4.695807 2.428873 2.416612 4.734899 4.748903 3.735645 6.774957 7.005553 6.764674 0.000000 4.971910 2.682775 4.930414 4.147981 6.429484 2.190759 7.421912 3.449993 1.097245 3.921760 2.166487 3.422987 4.849363 4.857954 4.645946 4.644102 6.759497 6.754139 2.410519 7.414829 8.447125 7.419503 4.367237 0.000000 2.932729 4.636488 6.566748 5.026955 7.348259 3.458072 8.858800 2.176777 3.918810 1.094278 3.442110 2.174048 6.996476 6.987644 4.812284 4.799388 7.186580 7.201331 5.506953 9.220841 9.491863 9.208822 2.488396 5.016008 0.000000 2.935158 4.618741 7.077576 5.960380 8.468696 3.461343 9.640719 3.926545 2.175400 3.442478 1.094263 2.179058 7.101479 7.104112 6.231094 6.224957 8.654533 8.654691 4.721585 9.704909 10.601448 9.704463 5.020026 2.495569 4.343830 0.000000 3.7942887 0.2247995 0.2133747 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= 150 150 150 150 150 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 26858 LenC2= 4816 LenP2D= 16034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.58D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 150 150 150 150 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -903.310313253822 -903.392888863645 -0.082575609822 -903.565206123710 -0.172317260066 -903.558206755688 0.006999368023 -903.569599578661 -0.011392822974 -903.570720717012 -0.001121138351 -903.570734053749 -0.000013336737 -903.570737834492 -0.000003780743 -903.570763961200 -0.000026126708 -903.570764031626 -0.000000070426 -903.570763941408 0.000000090218 -903.570764138861 -0.000000197453 -903.570764141223 -0.000000002362 -903.570764141252 -0.000000000030 -903.570764141290 -0.000000000038 -903.570764141296 -0.000000000006 -903.570764141 16 9.003562328269e+02 -3.559755363401e+03 1.037518348929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66012080e+00 2.87886442e-01 -2.08030600e-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 25 26 17 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047152803 -0.010271647 -0.002993343 -0.002964715 -0.015438561 -0.010266585 0.002760641 -0.003813252 0.003232461 0.007242694 0.007940403 0.009828766 -0.000481415 -0.001748783 -0.000661313 -0.013507923 0.012199204 0.006672328 -0.006212301 -0.002490078 -0.000269130 -0.007949282 -0.000583683 0.000128079 -0.003448062 -0.001766058 0.000593469 0.002565551 -0.005549892 -0.000526090 0.004307303 0.005903372 -0.001671459 -0.022885307 0.003812189 0.001966040 0.000644395 0.000147020 -0.003046382 0.001102863 -0.001712081 0.000266394 0.000172866 0.000591573 -0.000591121 -0.002758574 0.002792399 -0.003165475 0.000942409 0.000628299 0.000698436 0.000763069 0.000457921 -0.000742401 -0.000079795 0.003632559 0.000374895 0.000188135 0.004505762 -0.004955977 -0.004913274 -0.003765536 -0.000747703 0.000083490 0.002664671 0.005873576 -0.003273030 -0.003411700 0.000354903 -0.002853083 0.005923244 0.000127126 0.001246232 -0.002232325 -0.000033037 0.002154312 0.001584982 -0.000446457 0.047152803 0.007455816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -903.579024005057 -903.579324984034 -0.000300978977 -903.579325024263 -0.000000040229 -903.579367737767 -0.000042713504 -903.579367154726 0.000000583041 -903.579367888702 -0.000000733976 -903.579367969504 -0.000000080803 -903.579367985446 -0.000000015942 -903.579367985499 -0.000000000053 -903.579367985536 -0.000000000037 -903.579367985527 0.000000000008 -903.579367986 11 8.998915726052e+02 -3.539978830615e+03 1.027904762860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 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 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 -100.686313 -14.013368 -9.949633 -9.945823 -9.937694 -9.910579 -9.909648 -9.908473 -9.905313 -9.904446 -9.902459 -9.891043 -9.165336 -6.991007 -6.977288 -6.977233 -0.858526 -0.789925 -0.745512 -0.724197 -0.680654 -0.671057 -0.632359 -0.586031 -0.555554 -0.534412 -0.528240 -0.481453 -0.445406 -0.438011 -0.419927 -0.397405 -0.392245 -0.390324 -0.378884 -0.376938 -0.347181 -0.345783 -0.328865 -0.326096 -0.309369 -0.305419 -0.300788 -0.294957 -0.287873 -0.254071 -0.239086 -0.227146 -0.165496 -0.038609 -0.016996 -0.000599 0.054201 0.078196 0.080008 0.102992 0.105235 0.109672 0.121887 0.132657 0.141411 0.141875 0.152093 0.160178 0.169517 0.175850 0.179537 0.182167 0.187014 0.199617 0.219990 0.226663 0.229941 0.245202 0.260284 0.275237 0.283374 0.290578 0.294101 0.299692 0.308457 0.315625 0.317151 0.328346 0.333881 0.358227 0.359443 0.373134 0.375346 0.378180 0.400471 0.407886 0.410712 0.412016 0.431455 0.440309 0.442583 0.458285 0.467511 0.481019 0.503328 0.507387 0.528642 0.570225 0.618331 0.624369 0.626684 0.632856 0.683513 0.695482 0.702174 0.755064 0.793195 0.804287 0.838779 0.874976 0.894928 0.907722 0.942030 0.963945 0.965501 0.973346 0.993243 1.008768 1.033715 1.037707 1.072131 1.084201 1.110950 1.114434 1.123334 1.134041 1.168033 1.177514 1.237962 1.282410 1.319364 1.405801 1.462105 1.530044 5.891097 5.921481 5.925900 8.818217 22.274570 22.496383 22.529432 22.572361 22.578577 22.627948 22.632673 22.656843 22.694390 22.774587 31.541863 217.719345 137.016930 22.046262 15.957448 15.956780 15.959025 15.955345 15.955069 15.957710 15.955225 15.958951 15.955200 15.957681 21.398082 20.479218 20.497595 20.497301 1.820437 1.949363 2.057922 1.628590 1.591056 1.675465 1.831653 1.415639 1.518165 1.380716 1.488829 1.261015 1.369960 0.860619 1.704154 1.252671 1.456494 0.974126 1.231860 1.177031 1.214974 1.036197 1.850123 1.117634 1.361392 1.308968 1.330111 1.173533 1.402250 2.371405 1.850508 1.137917 1.641188 1.367967 1.647588 2.617535 1.232576 1.025929 1.082900 1.120766 1.759568 1.186220 1.099476 1.107254 1.292059 1.451266 1.310279 1.351828 0.848855 1.277035 1.096412 1.226491 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-0.20244 -0.07994 -0.28675 0.00346 -0.24513 -0.82157 -0.01514 -0.00443 0.37061 0.01028 -1.30817 -0.04725 -0.27379 -0.38744 0.03993 -0.80162 0.01032 -1.41270 0.04738 0.03465 -2.51510 0.11478 -0.19618 -0.46985 0.68392 -0.08717 -0.40498 -0.27259 -0.60777 -0.60884 0.00761 0.34146 -0.00559 -0.13082 -0.08229 -1.31228 -3.26532 -0.37180 -0.12337 -0.50508 -0.75632 0.13483 -0.00067 0.26387 -1.08146 -0.02641 0.25944 -0.89445 -0.30824 0.25255 -0.95619 0.03916 0.37494 -0.32597 -0.46092 0.00302 -2.08178 0.47990 0.10465 0.00479 0.05238 -0.21329 0.01035 1.05894 0.68299 -2.57325 -0.05421 -1.30409 -2.42770 1.11504 2.11100 -0.85594 0.00001 0.09044 0.05985 -0.26577 -0.08750 -0.01573 -0.09423 -0.12470 -0.02544 -0.01390 -0.02048 0.00825 -0.01080 0.08015 -0.05783 -0.05411 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 25 H 1S 2S 26 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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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|25 H 1S|2S|26 H 1S|2S 0.74382 1.22404 0.97442 1.01063 1.08463 0.92906 1.78279 1.80221 1.80270 0.22892 0.22749 0.22804 0.66857 0.91498 0.91498 0.59420 0.96130 0.99252 1.15904 0.83127 0.80897 0.73661 0.94316 0.95818 1.22947 0.10721 0.15823 0.49840 1.17429 0.81422 0.72248 0.63491 0.85579 0.88048 0.92238 0.05769 0.16009 0.20143 1.17431 0.81428 0.73102 0.62654 0.82638 0.85860 0.94853 0.05100 0.10605 0.19920 1.17430 0.81430 0.72440 0.60713 0.85181 0.87845 0.92207 0.03945 0.14049 0.18577 1.17441 0.81416 0.76942 0.28456 0.84345 0.93961 0.78557 -0.08197 -0.19459 0.18934 1.17426 0.81437 0.72476 0.68646 0.87578 0.90707 0.91843 0.15206 0.20853 0.22561 1.17431 0.81418 0.74649 0.52527 0.91877 0.90613 0.81142 0.06000 0.11465 0.28292 1.17432 0.81417 0.74537 0.53421 0.90446 0.91484 0.81154 0.09431 0.14990 0.27281 1.17439 0.81407 0.75227 0.53036 0.90943 0.93710 0.76626 -0.02455 0.11271 0.23494 1.17440 0.81411 0.75470 0.51035 0.92743 0.91688 0.76828 0.05521 0.03339 0.23500 1.17445 0.81406 0.74406 0.64363 0.74371 0.93700 0.86471 -0.04070 -0.01852 0.26125 0.51227 0.28440 0.51228 0.28323 0.51342 0.27733 0.51346 0.27710 0.51350 0.28888 0.51353 0.28859 0.49915 0.20514 0.51062 0.27881 0.51094 0.26854 0.51062 0.27873 0.51726 0.23893 0.51492 0.26632 0.51264 0.24141 0.51245 0.24010 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 25 26 Cl N C C C C C C C C C C H H H H H H H H H H H H H H -0.085294 -0.430560 -0.423765 -0.335902 -0.338172 0.476046 -0.687329 -0.354142 -0.415916 -0.206995 -0.189748 -0.123653 0.203324 0.204489 0.209246 0.209434 0.197618 0.197885 0.295717 0.210567 0.220522 0.210651 0.243809 0.218761 0.245957 0.247450 0.00000 -2.00950761e+00 3.76002112e-01 1.32824673e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1077 0.9557 0.0338 5.1964 -89.4554 -72.0495 -83.9214 2.3981 0.0976 0.1409 -7.6466 9.7593 -2.1127 2.3981 0.0976 0.1409 -149.4437 19.1533 1.8065 -12.8409 15.4531 1.0392 -29.4229 3.5811 0.5136 0.2203 -6249.9408 -407.6313 -117.4531 143.2015 21.0559 54.0115 -2.1986 17.7655 -2.9688 -1029.4416 -1026.7712 -100.4141 -0.8404 5.7997 15.9957 0 -903.579368 2.929E-9 4.657E-5 -5.6850685,7.2557804,-1.5707119,1.7829087,0.0725792,0.104786 C01 [X(C10H14Cl1N1)] -2.0095076 0.3760021 0.0132825 @ 0.000133331 -0.000044163 -0.000000861 0.000049519 0.000013656 0.000062727 -0.000017277 -0.000031156 -0.000020973 0.000047113 0.000022427 -0.000012726 0.000034125 0.000032261 0.000011005 -0.000094469 -0.000033321 -0.000073740 0.000021167 0.000023180 -0.000008740 -0.000050385 0.000006173 0.000016983 0.000001904 0.000038234 0.000007616 0.000107242 -0.000038905 -0.000003614 0.000102428 -0.000014324 0.000002921 -0.000287681 0.000047248 0.000005090 -0.000003205 0.000017217 0.000001568 0.000000965 0.000014494 0.000008576 -0.000010118 0.000003208 -0.000006763 -0.000014788 -0.000022463 0.000004599 -0.000001940 0.000008704 -0.000003189 -0.000004878 -0.000004400 0.000000287 0.000022204 -0.000043183 -0.000003626 -0.000000433 0.000005361 0.000004659 0.000005494 0.000018010 0.000002562 -0.000006684 0.000008035 -0.000003004 -0.000018415 0.000009944 0.000005824 0.000000207 -0.000019464 -0.000000896 -0.000010361 0.000009180 0.000002056 -0.000005066 -0.000025954 0.000001661 169.56669999999997 AuxInfo=1/0/N:7,5,3,10,11,8,9,4,12,6,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:26ClNCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s5;s6;s6;s8;s9;s1s10s11;s3;s3;s4;s4;s5;s5;s2;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000228221 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H14ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 169.56669999999997 0 1 AuxInfo=1/0/N:7,5,3,10,11,8,9,4,12,6,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:26ClNCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s5;s6;s6;s8;s9;s1s10s11;s3;s3;s4;s4;s5;s5;s2;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2733.inp" -scrdir="/scratch/" chk=000228221-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228221 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 35 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000272 0.000047 0.022293 0.008682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.138580e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 708.6031208938 156 356 156 49 49 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 26 26 26 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 0 0 169.56669999999997 AuxInfo=1/0/N:7,5,3,10,11,8,9,4,12,6,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:26ClNCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s5;s6;s6;s8;s9;s1s10s11;s3;s3;s4;s4;s5;s5;s2;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.058784 0.000000 8.432927 2.476237 0.000000 7.000707 1.465448 1.541265 0.000000 9.539872 3.856388 1.544978 2.566979 0.000000 4.665533 1.393382 3.814086 2.526577 5.080429 0.000000 10.943940 5.047262 2.571038 3.945950 1.543510 6.371957 0.000000 4.121660 2.463728 4.480643 2.966544 5.445666 1.427920 6.895996 0.000000 4.116401 2.445654 4.902673 3.821231 6.300287 1.429333 7.467812 2.452230 0.000000 2.804592 3.748488 5.887017 4.377867 6.845008 2.467242 8.305291 1.411488 2.824545 0.000000 2.805427 3.736502 6.212659 4.995930 7.540892 2.470143 8.783610 2.832292 1.407446 2.452205 0.000000 1.830494 4.228309 6.612883 5.205289 7.761278 2.835039 9.138796 2.435601 2.431012 1.406146 1.410007 0.000000 8.665389 2.711892 1.109824 2.176419 2.179777 4.052578 2.803467 4.881633 4.969314 6.248443 6.315408 6.847033 0.000000 8.660603 2.717692 1.109659 2.176254 2.180186 4.053275 2.799709 4.876365 4.973136 6.242120 6.316355 6.843563 1.783579 0.000000 6.982722 2.125320 2.178335 1.112383 2.792424 2.851120 4.233177 2.950094 4.190320 4.297457 5.226567 5.256047 2.530835 3.094247 0.000000 6.971923 2.124370 2.177906 1.112210 2.799153 2.844650 4.234715 2.938914 4.185487 4.285673 5.219463 5.246015 3.094068 2.524487 1.785634 0.000000 9.513337 4.148798 2.178777 2.791565 1.108815 5.241774 2.180445 5.423956 6.525173 6.779703 7.687531 7.783531 3.093960 2.533146 3.111393 2.563685 0.000000 9.522286 4.147009 2.178500 2.795317 1.108750 5.244393 2.180625 5.433788 6.524405 6.790811 7.689635 7.790827 2.528675 3.093991 2.560360 3.128659 1.775758 0.000000 6.591792 1.019358 2.544336 2.138203 4.073161 2.079086 5.011439 3.369981 2.613438 4.544516 4.015121 4.786547 2.517096 2.533871 2.874857 2.879740 4.506442 4.497156 0.000000 11.168029 5.211065 2.839485 4.273816 2.198822 6.561643 1.106227 7.203945 7.557727 8.606618 8.902468 9.353681 2.618921 3.164453 4.461843 4.804832 3.107727 2.546905 5.043087 0.000000 11.739739 5.984620 3.533218 4.761573 2.200503 7.258478 1.105078 7.639502 8.426246 9.033023 9.705176 9.961267 3.817349 3.814955 4.915337 4.919691 2.525036 2.525183 6.040695 1.786196 0.000000 11.159957 5.212209 2.839496 4.271024 2.198660 6.559205 1.106216 7.196094 7.558099 8.597396 8.900312 9.347190 3.171098 2.614945 4.800951 4.455054 2.546381 3.107715 5.051210 1.786582 1.786252 0.000000 4.967835 2.724642 4.170916 2.639707 4.860989 2.194953 6.377439 1.093674 3.452017 2.163290 3.925809 3.419817 4.703558 4.695808 2.428872 2.416613 4.734899 4.748903 3.735645 6.774957 7.005552 6.764675 0.000000 4.971909 2.682776 4.930414 4.147981 6.429485 2.190759 7.421913 3.449993 1.097246 3.921759 2.166487 3.422986 4.849363 4.857955 4.645946 4.644102 6.759497 6.754140 2.410519 7.414829 8.447125 7.419503 4.367236 0.000000 2.932729 4.636488 6.566748 5.026955 7.348260 3.458072 8.858801 2.176777 3.918810 1.094278 3.442110 2.174049 6.996476 6.987645 4.812283 4.799388 7.186580 7.201331 5.506954 9.220842 9.491862 9.208822 2.488395 5.016008 0.000000 2.935158 4.618742 7.077576 5.960381 8.468698 3.461344 9.640720 3.926546 2.175400 3.442479 1.094263 2.179058 7.101480 7.104113 6.231094 6.224958 8.654533 8.654692 4.721586 9.704910 10.601448 9.704464 5.020026 2.495569 4.343831 0.000000 C10H14ClN 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 0 0 169.56669999999997 AuxInfo=1/0/N:7,5,3,10,11,8,9,4,12,6,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:26ClNCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s5;s6;s6;s8;s9;s1s10s11;s3;s3;s4;s4;s5;s5;s2;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 3.7942890 0.2247994 0.2133747 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= 5460 NPrTT= 26858 LenC2= 4816 LenP2D= 16034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.58D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 150 150 150 150 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -903.334410518020 -903.409506439070 -0.075095921050 -903.575176594164 -0.165670155093 -903.571994947298 0.003181646866 -903.578124981860 -0.006130034562 -903.579318812096 -0.001193830236 -903.579334298884 -0.000015486788 -903.579340175935 -0.000005877051 -903.579334587843 0.000005588091 -903.579334568304 0.000000019539 -903.579334589172 -0.000000020867 -903.579334749560 -0.000000160388 -903.579334753314 -0.000000003754 -903.579334753489 -0.000000000175 -903.579334753535 -0.000000000046 -903.579334753556 -0.000000000021 -903.579334754 16 8.998916794763e+02 -3.539978936696e+03 1.027904801572e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930989. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.47D-15 1.23D-09 XBig12= 3.37D+02 1.36D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.47D-15 1.23D-09 XBig12= 9.38D+01 1.84D+00. 78 vectors produced by pass 2 Test12= 6.47D-15 1.23D-09 XBig12= 6.49D-01 1.67D-01. 78 vectors produced by pass 3 Test12= 6.47D-15 1.23D-09 XBig12= 1.02D-03 6.33D-03. 43 vectors produced by pass 4 Test12= 6.47D-15 1.23D-09 XBig12= 1.07D-07 3.89D-05. 6 vectors produced by pass 5 Test12= 6.47D-15 1.23D-09 XBig12= 6.24D-12 3.39D-07. 2 vectors produced by pass 6 Test12= 6.47D-15 1.23D-09 XBig12= 1.31D-15 9.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.44D-15 Solved reduced A of dimension 363 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.902 -4.209 114.466 0.117 0.001 67.806 315.893 -13.271 225.286 0.333 -0.055 107.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT881.900S Sun Jan 7 00:21:37 2018 -100.68632 -14.01336 -9.94963 -9.94582 -9.93769 -9.91058 -9.90965 -9.90847 -9.90531 -9.90444 -9.90246 -9.89104 -9.16534 -6.99101 -6.97729 -6.97724 -0.85852 -0.78992 -0.74551 -0.72419 -0.68065 -0.67106 -0.63236 -0.58603 -0.55555 -0.53441 -0.52824 -0.48145 -0.44541 -0.43801 -0.41993 -0.39740 -0.39224 -0.39032 -0.37889 -0.37694 -0.34718 -0.34578 -0.32887 -0.32609 -0.30937 -0.30542 -0.30079 -0.29496 -0.28787 -0.25407 -0.23909 -0.22715 -0.16550 -0.03861 -0.01700 -0.00060 0.05420 0.07820 0.08001 0.10299 0.10524 0.10967 0.12189 0.13266 0.14141 0.14188 0.15209 0.16018 0.16952 0.17585 0.17954 0.18217 0.18701 0.19962 0.21999 0.22666 0.22994 0.24520 0.26029 0.27525 0.28338 0.29059 0.29410 0.29969 0.30846 0.31563 0.31715 0.32836 0.33388 0.35823 0.35944 0.37313 0.37536 0.37817 0.40047 0.40789 0.41078 0.41202 0.43146 0.44032 0.44259 0.45829 0.46751 0.48102 0.50333 0.50739 0.52864 0.57022 0.61833 0.62436 0.62668 0.63285 0.68351 0.69547 0.70217 0.75506 0.79319 0.80429 0.83878 0.87498 0.89493 0.90772 0.94203 0.96395 0.96550 0.97335 0.99324 1.00877 1.03371 1.03771 1.07213 1.08420 1.11095 1.11443 1.12334 1.13402 1.16803 1.17751 1.23797 1.28241 1.31936 1.40580 1.46211 1.53004 5.89109 5.92148 5.92591 8.81821 22.27457 22.49639 22.52943 22.57236 22.57858 22.62795 22.63268 22.65685 22.69439 22.77459 31.54187 217.71934 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 25 26 Cl N C C C C C C C C C C H H H H H H H H H H H H H H -0.085303 -0.430550 -0.423699 -0.335901 -0.338135 0.476013 -0.687353 -0.354129 -0.415911 -0.206985 -0.189748 -0.123654 0.203306 0.204471 0.209236 0.209430 0.197604 0.197871 0.295715 0.210570 0.220525 0.210654 0.243810 0.218763 0.245950 0.247448 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N C C C C C C C C C C -0.085303 -0.134835 -0.015922 0.082766 0.057341 0.476013 -0.045604 -0.110319 -0.197148 0.038965 0.057700 -0.123654 0.00000 -2.01752014e+00 3.30460554e-01 -3.70821067e-03 1.99901765e+02 -4.20947354e+00 1.14465552e+02 1.17069811e-01 6.57530567e-04 6.78060074e+01 -25.4846 -8.3803 -3.0077 -0.0020 -0.0015 0.0012 25.9143 42.2502 61.6904 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 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|A|A|A|A|A|A 24.1986 38.4794 61.6848 90.6228 117.5931 148.0773 177.4943 230.3496 237.5202 286.5406 302.1353 320.3368 379.7307 410.5717 413.8936 496.8210 510.9103 625.4034 647.7138 690.6190 734.6115 792.3618 804.3541 813.7535 819.1201 906.8233 923.4553 937.6875 944.4364 983.1930 1023.0849 1072.2979 1079.6307 1091.8196 1108.9372 1144.0939 1153.2987 1184.1981 1219.3978 1257.2292 1277.8176 1289.5493 1290.6823 1305.2345 1343.1196 1360.8841 1372.2040 1393.0564 1411.9749 1466.9686 1470.0565 1473.5520 1479.6944 1486.0988 1497.5209 1505.4057 1583.8618 1620.6521 2922.0022 2958.0877 2960.1634 2972.9187 2975.3895 3005.5842 3034.7657 3072.1953 3076.4155 3120.3974 3150.3906 3163.8201 3171.4771 3570.2788 2.8513 2.1640 4.5522 3.6809 2.0621 4.3502 4.0960 6.3535 1.0997 4.4825 2.5119 1.4887 4.0635 4.5801 3.0224 2.6104 3.8027 7.0812 6.6475 3.0437 1.0752 1.2370 1.3513 1.4626 4.9040 1.7963 1.3208 1.3083 1.1827 4.1132 3.6162 2.8030 2.3327 2.6665 1.5164 2.4951 1.5530 1.1136 1.3114 1.3314 1.1506 1.0774 1.3412 1.6572 1.5904 2.4431 1.9813 1.2173 4.3087 1.0943 1.6614 1.0770 1.0421 1.0715 1.4787 1.7099 5.4773 6.4308 1.0568 1.1026 1.0588 1.0589 1.0363 1.1007 1.1043 1.1009 1.0993 1.0892 1.0875 1.0952 1.0968 1.0770 0.0010 0.0019 0.0102 0.0178 0.0168 0.0562 0.0760 0.1986 0.0366 0.2168 0.1351 0.0900 0.3452 0.4549 0.3051 0.3796 0.5848 1.6318 1.6431 0.8553 0.3419 0.4576 0.5151 0.5706 1.9386 0.8703 0.6636 0.6778 0.6215 2.3427 2.2301 1.8989 1.6020 1.8728 1.0987 1.9243 1.2171 0.9201 1.1488 1.2399 1.1069 1.0556 1.3164 1.6634 1.6904 2.6658 2.1980 1.3918 5.0611 1.3875 2.1154 1.3778 1.3444 1.3943 1.9538 2.2831 8.0956 9.9517 5.3162 5.6845 5.4662 5.5143 5.4055 5.8583 5.9923 6.1221 6.1300 6.2484 6.3594 6.4593 6.4997 8.0886 0.5559 1.0099 0.3443 0.4224 4.4153 3.7210 0.0188 1.1247 0.0622 0.3398 9.8755 82.1023 2.1887 6.1587 0.1302 24.5385 1.3414 0.3795 38.8848 1.4841 11.6041 1.1640 31.0458 59.2674 0.7674 6.9284 0.0569 0.0028 0.4159 13.6684 0.0512 26.9997 1.4645 2.0198 7.0808 27.1227 0.4411 21.8352 0.1154 1.7464 0.4760 0.5071 5.1098 26.1902 20.2664 21.2737 45.1570 7.6619 3.5221 2.2426 4.5066 2.3243 13.3609 23.4181 262.3519 119.5386 2.6895 152.8800 51.7156 28.4750 11.4110 67.3203 36.8558 3.1722 52.7309 81.3879 47.9376 16.9108 10.6044 10.7348 6.1541 36.5837 17 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 -0.13 0.00 0.00 0.05 0.00 0.00 -0.15 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 0.24 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.02 -0.07 0.14 0.16 0.07 -0.15 0.16 -0.08 0.09 -0.23 0.08 -0.08 -0.23 0.09 -0.18 -0.19 -0.09 0.18 -0.18 0.00 0.00 -0.19 -0.09 0.18 0.39 0.00 0.00 0.16 0.10 -0.19 0.39 0.00 0.00 -0.14 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 0.19 0.00 0.00 -0.05 0.00 0.01 0.03 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