Gaussian 09 GINC-KIMIK2028 CBGUSER 000174701 EM64L-G09RevD.01 22-Sep-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 163.5374 0 1 AuxInfo=1/0/N:9,7,5,8,6,11,4,10,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s2;s4;;s4;s6;s5;s2s3s6;s1s8;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14121.inp" -scrdir="/scratch/" chk=000174701.chk nprocshared=4 mem=7500MB #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 000174701 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 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 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 4 10 10 5 7 12 9 13 14 8 10 15 16 17 18 19 11 20 21 22 23 24 25 26 1.7785 1.4313 1.3664 1.2234 1.5301 1.5228 1.0975 1.523 1.0961 1.0969 1.5297 1.5123 1.0958 1.095 1.0956 1.0951 1.0934 1.5248 1.0968 1.0968 1.0946 1.0945 1.0947 1.0945 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 4 2 2 2 5 5 7 4 4 4 9 9 13 8 8 8 10 10 15 4 4 4 17 17 18 6 6 6 11 11 20 5 5 5 22 22 23 2 2 3 1 1 1 8 8 25 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 5 7 12 7 12 12 9 13 14 13 14 14 10 15 16 15 16 16 17 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 3 6 6 8 25 26 25 26 26 115.4988 109.1408 108.8439 109.0135 111.224 108.6792 109.9062 112.2616 109.9465 109.7534 109.266 107.9648 107.5153 111.8711 109.704 110.5196 107.416 109.8071 107.3728 111.0079 110.8101 112.3833 108.3507 107.0825 106.9998 113.3026 109.5522 108.9006 108.5572 109.6767 106.6367 110.9387 111.4821 110.0912 108.3818 108.0422 107.7819 125.884 108.8713 125.2437 112.0606 107.0568 107.9631 109.6982 112.3201 107.5021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 2 2 2 7 7 7 12 12 12 2 2 2 5 5 5 12 12 12 4 4 4 13 13 13 14 14 14 10 10 10 15 15 15 16 16 16 8 8 15 15 16 16 6 6 6 20 20 20 21 21 21 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 7 12 3 6 9 13 14 9 13 14 9 13 14 17 18 19 17 18 19 17 18 19 22 23 24 22 23 24 22 23 24 11 20 21 11 20 21 11 20 21 2 3 2 3 2 3 1 25 26 1 25 26 1 25 26 -179.4847 58.9578 -60.9184 30.006 -150.3551 58.2783 -179.8622 -61.7951 178.3815 -59.759 58.3082 -60.4966 61.3628 179.43 52.0269 172.4738 -67.8709 -68.252 52.195 171.8502 171.3478 -68.2052 51.45 58.3186 -62.5744 177.8607 -63.928 175.179 55.6141 179.4255 58.5324 -61.0324 -60.5012 60.8773 177.1558 -179.6013 -58.2228 58.0556 62.19 -176.4315 -60.153 148.7217 -31.6366 -90.8352 88.8066 25.626 -154.7323 -60.8117 -179.5788 60.9302 177.2524 58.4852 -61.0057 61.0988 -57.6684 -177.1593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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= 5050 NPrTT= 24585 LenC2= 4746 LenP2D= 15855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.53D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00303 0.00364 0.00400 0.00440 0.00492 0.00598 0.02047 0.03519 0.03677 0.03870 0.04059 0.04758 0.04818 0.04884 0.05044 0.05200 0.05345 0.05578 0.05615 0.05624 0.05757 0.05879 0.08192 0.08551 0.08738 0.09468 0.12307 0.12569 0.13200 0.15554 0.15944 0.15987 0.16002 0.16003 0.16010 0.16030 0.16141 0.18034 0.19792 0.21339 0.22103 0.22294 0.23219 0.23642 0.25056 0.26538 0.28831 0.29718 0.30120 0.30287 0.30612 0.31175 0.33588 0.33915 0.34015 0.34042 0.34097 0.34153 0.34193 0.34207 0.34246 0.34277 0.34285 0.34299 0.34310 0.34395 0.34690 0.35671 0.40877 0.52905 0.91509 RFO step: Lambda=-2.14102865D-08. 1 2 3 0.00273487 0.00000325 0.00000000 0.00000185 0.00000017 0.00000017 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 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 A46 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 3.59938 2.85840 2.62821 2.37372 2.90199 2.89939 2.09185 2.91476 2.09421 2.09221 2.91144 2.87695 2.09013 2.09119 2.08712 2.08910 2.08423 2.88958 2.09545 2.08873 2.09076 2.08616 2.08787 2.07821 2.07540 2.05037 1.84419 1.89203 1.86446 1.99184 1.93952 1.92505 1.98070 1.87524 1.89620 1.91985 1.92343 1.86421 1.97704 1.93076 1.92423 1.88537 1.89114 1.85034 1.93155 1.91869 1.93524 1.89111 1.90072 1.88535 1.99888 1.90975 1.90502 1.86189 1.91044 1.87364 1.93992 1.93083 1.93792 1.88523 1.88184 1.88602 2.15783 1.92590 2.19945 1.93309 1.82365 1.84059 1.95814 1.96221 1.93761 -2.66960 1.47155 -0.60284 0.02850 -3.11784 1.12160 -3.03526 -1.02443 -3.08457 -0.95823 1.05259 -0.89441 1.23193 -3.04044 1.05056 3.13895 -1.06068 -0.99915 1.08924 -3.11038 3.08627 -1.10853 0.97503 1.03307 -1.06128 3.12788 -1.06821 3.12062 1.02659 -3.11914 1.06969 -1.02434 -1.17209 0.91698 2.96260 2.99135 -1.20277 0.84285 0.95034 3.03940 -1.19817 -3.11804 0.01866 -0.97299 2.16371 1.02427 -2.12222 -1.10272 -3.13309 0.95147 3.06487 1.03450 -1.16413 1.04287 -0.98751 3.09705 -0.00003 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00014 -0.00005 -0.00001 -0.00009 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00005 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00012 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00007 0.00001 -0.00018 -0.00001 0.00006 0.00004 0.00007 -0.00006 0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00008 0.00003 0.00004 0.00003 -0.00001 -0.00001 0.00003 0.00011 -0.00003 0.00003 -0.00007 -0.00006 -0.00008 0.00011 0.00003 0.00002 -0.00007 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00004 0.00007 -0.00001 -0.00007 -0.00004 0.00003 -0.00001 0.00004 0.00001 -0.00003 0.00156 0.00158 0.00160 0.00012 0.00005 0.00047 0.00043 0.00046 0.00029 0.00026 0.00028 0.00045 0.00042 0.00045 0.00032 0.00044 0.00041 0.00039 0.00051 0.00048 0.00025 0.00036 0.00034 0.00028 0.00027 0.00032 0.00030 0.00029 0.00034 0.00030 0.00029 0.00034 0.00008 0.00014 0.00020 0.00008 0.00013 0.00020 0.00004 0.00009 0.00016 0.00052 0.00045 0.00054 0.00046 0.00053 0.00046 0.00008 0.00005 0.00005 -0.00002 -0.00006 -0.00005 0.00001 -0.00002 -0.00002 -0.00020 -0.00007 0.00001 0.00004 0.00008 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00006 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00010 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00010 0.00001 -0.00003 0.00001 -0.00007 -0.00001 0.00000 -0.00007 0.00005 -0.00002 0.00003 0.00000 0.00010 0.00003 -0.00018 0.00007 -0.00002 0.00000 -0.00005 -0.00003 0.00001 0.00000 0.00001 0.00007 0.00008 -0.00006 -0.00010 0.00001 0.00006 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00003 0.00002 -0.00004 -0.00003 0.00008 0.00002 0.00003 0.00004 -0.00007 -0.00002 0.00001 0.00062 0.00055 0.00057 -0.00011 -0.00006 -0.00042 -0.00049 -0.00050 -0.00034 -0.00040 -0.00041 -0.00041 -0.00047 -0.00048 -0.00081 -0.00087 -0.00080 -0.00095 -0.00101 -0.00094 -0.00085 -0.00090 -0.00083 0.00010 0.00012 0.00011 0.00020 0.00021 0.00021 0.00019 0.00020 0.00020 -0.00023 -0.00020 -0.00028 -0.00041 -0.00038 -0.00046 -0.00032 -0.00030 -0.00038 0.00116 0.00122 0.00132 0.00138 0.00135 0.00140 -0.00006 -0.00006 0.00000 -0.00004 -0.00004 0.00002 -0.00009 -0.00009 -0.00003 -0.00007 0.00007 -0.00003 0.00004 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00009 0.00011 -0.00017 -0.00004 0.00006 -0.00004 0.00005 -0.00005 -0.00005 0.00008 -0.00002 0.00004 0.00000 0.00002 0.00007 -0.00014 0.00010 -0.00004 -0.00001 -0.00003 0.00007 -0.00002 0.00003 -0.00006 0.00001 0.00000 0.00005 -0.00007 0.00003 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00004 -0.00002 0.00003 -0.00004 0.00001 -0.00002 0.00005 0.00004 -0.00003 -0.00001 -0.00002 0.00218 0.00213 0.00218 0.00001 -0.00001 0.00004 -0.00005 -0.00004 -0.00005 -0.00014 -0.00013 0.00004 -0.00005 -0.00004 -0.00049 -0.00043 -0.00038 -0.00056 -0.00050 -0.00045 -0.00060 -0.00054 -0.00050 0.00038 0.00039 0.00043 0.00050 0.00050 0.00054 0.00049 0.00049 0.00053 -0.00014 -0.00007 -0.00008 -0.00033 -0.00026 -0.00027 -0.00028 -0.00020 -0.00021 0.00169 0.00167 0.00186 0.00184 0.00188 0.00186 0.00002 -0.00001 0.00005 -0.00006 -0.00010 -0.00004 -0.00008 -0.00011 -0.00005 3.59931 2.85847 2.62817 2.37376 2.90198 2.89937 2.09184 2.91477 2.09422 2.09220 2.91143 2.87698 2.09009 2.09121 2.08712 2.08910 2.08425 2.88956 2.09544 2.08875 2.09075 2.08617 2.08787 2.07821 2.07539 2.05046 1.84431 1.89187 1.86443 1.99190 1.93949 1.92511 1.98065 1.87519 1.89629 1.91982 1.92347 1.86421 1.97705 1.93082 1.92410 1.88547 1.89110 1.85033 1.93152 1.91876 1.93522 1.89114 1.90066 1.88536 1.99888 1.90980 1.90496 1.86192 1.91043 1.87364 1.93990 1.93081 1.93793 1.88525 1.88189 1.88600 2.15786 1.92586 2.19946 1.93307 1.82370 1.84062 1.95811 1.96220 1.93759 -2.66742 1.47368 -0.60067 0.02851 -3.11785 1.12164 -3.03531 -1.02447 -3.08462 -0.95838 1.05246 -0.89437 1.23187 -3.04047 1.05007 3.13852 -1.06106 -0.99970 1.08874 -3.11084 3.08567 -1.10907 0.97453 1.03345 -1.06089 3.12831 -1.06772 3.12112 1.02714 -3.11866 1.07018 -1.02380 -1.17223 0.91691 2.96252 2.99102 -1.20303 0.84258 0.95006 3.03920 -1.19838 -3.11635 0.02034 -0.97113 2.16555 1.02615 -2.12035 -1.10269 -3.13310 0.95151 3.06481 1.03440 -1.16417 1.04279 -0.98762 3.09700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.009451 0.002735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.165736e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 4 10 10 5 7 12 9 13 14 8 10 15 16 17 18 19 11 20 21 22 23 24 25 26 1.9047 1.5126 1.3908 1.2561 1.5357 1.5343 1.107 1.5424 1.1082 1.1072 1.5407 1.5224 1.106 1.1066 1.1045 1.1055 1.1029 1.5291 1.1089 1.1053 1.1064 1.1039 1.1049 1.0997 1.0983 -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 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 A46 4 2 2 2 5 5 7 4 4 4 9 9 13 8 8 8 10 10 15 4 4 4 17 17 18 6 6 6 11 11 20 5 5 5 22 22 23 2 2 3 1 1 1 8 8 25 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 5 7 12 7 12 12 9 13 14 13 14 14 10 15 16 15 16 16 17 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 3 6 6 8 25 26 25 26 26 117.4774 105.6645 108.4056 106.8259 114.124 111.1264 110.2975 113.486 107.4431 108.6445 109.999 110.2044 106.8111 113.276 110.6242 110.2504 108.024 108.3541 106.0165 110.6695 109.933 110.8808 108.3528 108.9032 108.0228 114.5274 109.4209 109.1499 106.6785 109.4603 107.3515 111.1493 110.6286 111.0346 108.0155 107.8218 108.0609 123.6345 110.3457 126.0191 110.7579 104.4875 105.458 112.1934 112.4262 111.0167 -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 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 10 10 10 4 4 2 2 2 7 7 7 12 12 12 2 2 2 5 5 5 12 12 12 4 4 4 13 13 13 14 14 14 10 10 10 15 15 15 16 16 16 8 8 15 15 16 16 6 6 6 20 20 20 21 21 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 4 4 4 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 7 12 3 6 9 13 14 9 13 14 9 13 14 17 18 19 17 18 19 17 18 19 22 23 24 22 23 24 22 23 24 11 20 21 11 20 21 11 20 21 2 3 2 3 2 3 1 25 26 1 25 26 1 25 -152.9567 84.3136 -34.5404 1.6331 -178.6393 64.2627 -173.9074 -58.6957 -176.7327 -54.9028 60.3089 -51.2458 70.5841 -174.2042 60.1926 179.8483 -60.7724 -57.2469 62.4089 -178.2119 176.8301 -63.5142 55.8651 59.1904 -60.8069 179.2141 -61.2042 178.7985 58.8195 -178.7138 61.2889 -58.6901 -67.1557 52.539 169.7443 171.3917 -68.9136 48.2917 54.4503 174.1449 -68.6498 -178.6502 1.0693 -55.7483 123.9713 58.6864 -121.594 -63.181 -179.5127 54.515 175.6042 59.2725 -66.6997 59.7518 -56.5799 -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 0 163.5374 AuxInfo=1/0/N:9,7,5,8,6,11,4,10,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s2;s4;;s4;s6;s5;s2s3s6;s1s8;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.264357 0.000000 4.434748 2.307220 0.000000 4.846583 1.431348 2.778814 0.000000 5.761915 2.413746 4.255999 1.530093 0.000000 3.203209 2.343227 2.432856 3.611047 4.696511 0.000000 4.074042 2.403265 3.073878 1.522796 2.519346 3.900655 0.000000 2.743246 3.632534 2.893388 4.666248 5.911205 1.529703 4.539029 0.000000 6.803677 2.906644 4.786773 2.535007 1.522980 5.118064 3.881777 6.516155 0.000000 3.835246 1.366395 1.223367 2.366367 3.678677 1.512276 2.841152 2.520018 4.179849 0.000000 1.778541 3.988887 3.253942 4.647288 5.911012 2.551561 4.024352 1.524811 6.833232 3.043853 0.000000 5.633872 2.068040 2.620825 1.097485 2.149718 4.095854 2.159036 5.073947 2.769228 2.646577 5.136135 0.000000 6.419357 3.362917 4.892460 2.164906 1.096074 5.637689 2.762572 6.744922 2.149984 4.510334 6.579083 2.490584 0.000000 5.351813 2.681851 4.756768 2.163083 1.096924 4.692453 2.748423 5.892501 2.133833 3.972176 5.821154 3.060427 1.768704 0.000000 4.185612 2.830711 2.920831 4.210991 5.179926 1.095837 4.781600 2.161300 5.292674 2.116569 3.489545 4.568063 6.181944 5.235820 0.000000 2.809088 2.395403 3.259692 3.639409 4.456005 1.094994 3.859242 2.171009 4.941979 2.146679 2.829618 4.370258 5.433359 4.204609 1.765346 0.000000 3.317739 2.613494 3.614362 2.171475 2.845630 3.752511 1.095552 4.343381 4.232932 3.089973 3.712004 3.072144 3.223854 2.633057 4.713340 3.439050 0.000000 4.907493 3.356943 3.966554 2.168658 2.715201 4.994941 1.095104 5.587104 4.160216 3.882682 4.946424 2.559682 2.504586 3.005151 5.861688 4.928734 1.776210 0.000000 3.838084 2.755443 2.521883 2.186897 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0.47157 -0.14806 -0.34920 -0.12413 0.71706 -0.32429 -0.23316 -0.00823 0.10189 0.56160 -0.54272 0.23972 -0.06600 -0.36753 0.12267 -0.64650 -0.34096 -0.19101 1.00797 -0.10058 -0.47956 -0.04652 -0.27023 -1.37932 0.15604 -1.01918 -0.08781 -1.25479 0.68673 0.23417 0.39581 1.23877 0.86688 -1.53797 -0.64442 -0.06214 0.34782 0.39335 -0.14446 -0.00986 0.19203 0.01761 -0.06276 -0.05987 0.07242 -0.14222 0.03657 -0.11014 0.07737 -0.00999 -0.00023 0.01197 -0.03423 -0.01107 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|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 1.22408 0.97350 1.01237 1.07901 0.92196 1.80263 1.79176 1.79452 0.22761 0.22817 0.22797 0.91869 0.78414 0.81912 0.96605 0.73537 0.77617 1.13229 0.85933 0.94441 0.89175 1.07217 1.18861 1.20195 0.20444 0.37950 0.37468 1.13247 0.85919 0.97301 0.84451 1.28323 1.03177 1.08735 0.43465 0.35994 0.21510 1.17438 0.81409 0.74818 0.50560 0.84733 0.86672 0.85826 0.01606 0.05532 0.06476 1.17425 0.81421 0.72696 0.60448 0.87809 0.89528 0.90928 0.10680 0.12793 0.15724 1.17420 0.81417 0.72702 0.64034 0.85998 0.94678 0.90201 0.06580 0.21601 0.16186 1.17418 0.81427 0.72536 0.69241 0.92010 0.88977 0.93285 0.20048 0.15620 0.23261 1.17426 0.81429 0.72604 0.59625 0.88052 0.87428 0.92322 0.11311 0.09104 0.17290 1.17420 0.81435 0.72565 0.67476 0.91362 0.89303 0.92078 0.20287 0.16222 0.21482 1.17458 0.81389 0.80742 0.22960 0.83932 0.73646 0.88735 0.05515 0.13957 0.06767 1.17431 0.81415 0.72980 0.77004 0.97934 0.80732 0.86503 0.29544 0.08294 0.12817 0.51909 0.25833 0.51666 0.28075 0.51619 0.27331 0.51162 0.24101 0.50994 0.22737 0.51015 0.25475 0.51260 0.26465 0.51534 0.24042 0.51225 0.25234 0.51523 0.24966 0.51533 0.27597 0.51300 0.24812 0.51544 0.26691 0.51562 0.20660 0.51450 0.19822 0.3112 -0.1136 0.2361 0.4068 -67.6474 -77.8178 -77.2855 6.4685 0.0444 -5.4997 6.6028 -3.5676 -3.0353 6.4685 0.0444 -5.4997 38.7016 -52.2655 -11.4358 23.3040 -24.3178 -18.1368 16.1809 -9.2720 -1.5050 7.7820 -2414.9253 -694.2205 -381.4520 144.5326 57.8257 114.5373 -18.6311 25.9320 -20.2120 -553.9492 -472.2843 -177.5616 -17.5439 5.8789 33.0590 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 0 163.5374 AuxInfo=1/0/N:9,7,5,8,6,11,4,10,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s2;s4;;s4;s6;s5;s2s3s6;s1s8;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.020848 0.000000 4.431020 2.333970 0.000000 6.160347 1.512601 2.800361 0.000000 7.372433 2.429112 4.194054 1.535665 0.000000 3.312255 2.392568 2.478852 3.810846 4.766337 0.000000 6.030305 2.471343 3.333001 1.534290 2.576489 4.475202 0.000000 2.833824 3.772350 2.897628 5.038827 6.139051 1.540668 5.599896 0.000000 7.942788 2.979984 4.571358 2.573959 1.542424 4.915910 3.953684 6.215509 0.000000 4.113543 1.390786 1.256119 2.482648 3.682159 1.522416 3.201388 2.558348 4.028347 0.000000 1.904710 4.438042 3.148700 5.509030 6.816633 2.582198 5.681968 1.529099 7.170631 3.176853 0.000000 6.450926 2.117234 2.439293 1.106962 2.192949 4.038913 2.181225 5.032322 2.781687 2.572084 5.492736 0.000000 8.214225 3.388588 4.862354 2.146315 1.108207 5.762861 2.756975 7.080005 2.185495 4.556261 7.646638 2.568407 0.000000 7.289503 2.629616 4.747507 2.161285 1.107152 4.858590 2.817776 6.338681 2.187335 4.012472 7.008234 3.091875 1.778658 0.000000 4.222943 2.603238 3.179598 4.054009 4.693658 1.106047 4.988145 2.190311 4.536508 2.140822 3.526155 4.300489 5.760768 4.752377 0.000000 2.829823 2.631219 3.172250 4.062620 4.962174 1.106608 4.448816 2.185969 5.332154 2.145538 2.807025 4.534030 5.953061 4.824096 1.767297 0.000000 5.970893 2.724253 4.043778 2.184068 2.824296 4.635331 1.104457 5.875179 4.281259 3.628650 5.955724 3.100918 3.082089 2.615068 5.110693 4.355706 0.000000 7.039710 3.439384 4.112122 2.175476 2.853207 5.522972 1.105503 6.600072 4.261713 4.169960 6.636482 2.542327 2.581278 3.218274 6.003050 5.548558 1.791886 0.000000 5.327166 2.731566 2.835807 2.185586 3.527273 4.224964 1.102927 5.112846 4.755804 2.968324 4.944360 2.506327 3.777142 3.811618 4.946646 4.209645 1.795982 1.786916 0.000000 3.799436 4.040312 2.758854 5.141511 6.237129 2.177004 5.863284 1.108867 6.141590 2.752340 2.130960 4.904083 7.128933 6.611244 2.582922 3.096244 6.314779 6.772371 5.385404 0.000000 3.000915 4.552958 3.975745 5.927377 6.895287 2.170854 6.531857 1.105306 6.860371 3.492016 2.164713 5.994762 7.895490 6.995633 2.445538 2.570183 6.699315 7.566223 6.101999 1.783910 0.000000 8.268947 3.415487 4.454304 2.842644 2.198767 5.212036 4.260244 6.332190 1.106384 4.189033 7.266577 2.600092 2.549367 3.112706 4.884647 5.804098 4.825419 4.443378 4.940906 6.070553 7.045095 0.000000 7.340920 2.651909 4.322745 2.846100 2.190334 4.179948 4.292346 5.482558 1.103948 3.580774 6.583390 3.114396 3.105006 2.543417 3.630149 4.626866 4.531890 4.836103 4.960096 5.447226 6.010828 1.788373 0.000000 8.897817 3.963931 5.673088 3.529774 2.196160 5.869042 4.766095 7.206652 1.104853 5.083364 8.208463 3.806681 2.531609 2.533405 5.390774 6.212591 4.960084 4.954150 5.669059 7.155026 7.779837 1.786905 1.787647 0.000000 2.425983 5.477273 3.977431 6.511972 7.834577 3.540244 6.693683 2.194988 8.114273 4.165452 1.099739 6.395123 8.650234 8.072932 4.365911 3.824410 7.014938 7.605706 5.902735 2.485942 2.510536 8.132083 7.507930 9.160443 0.000000 2.439092 4.119934 2.514800 4.943459 6.366241 2.835340 4.962538 2.196729 6.862713 2.866649 1.098253 4.847842 7.085610 6.645518 3.880741 3.100701 5.351675 5.834480 4.116215 2.538120 3.097728 6.891457 6.430712 7.934634 1.811606 0.000000 1.8241819 0.3654987 0.3430806 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= 146 146 146 146 146 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 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= 5050 NPrTT= 24585 LenC2= 4643 LenP2D= 15398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.96D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -923.371473114062 -923.389805725297 -0.018332611236 -923.564233454435 -0.174427729138 -922.922459275382 0.641774179052 -923.602979742447 -0.680520467065 -923.670694209736 -0.067714467289 -923.671611818675 -0.000917608939 -923.671691251187 -0.000079432511 -923.671701096394 -0.000009845207 -923.671936093517 -0.000234997123 -923.671936198416 -0.000000104900 -923.671936155655 0.000000042761 -923.671936319221 -0.000000163566 -923.671936332348 -0.000000013127 -923.671936332729 -0.000000000381 -923.671936332757 -0.000000000028 -923.671936332777 -0.000000000020 -923.671936333 17 9.208531524455e+02 -3.675806035750e+03 1.081057091765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 983040000 MDV= 922162060 LenX= 922162060 LenY= 922139715 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22431288e-01 -4.46960522e-02 9.28851025e-02 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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006002045 0.033242803 0.026873611 0.000118233 -0.000515103 0.022993512 -0.001670272 -0.007967636 -0.042779601 0.028022145 0.020393916 -0.022067613 -0.003524892 -0.006526572 0.007786005 -0.003194425 -0.003760978 0.001211193 -0.003744364 0.006905892 -0.005519656 0.000306640 -0.001811861 0.000706005 0.004825874 -0.002177607 0.002411511 -0.015774438 -0.004622768 0.040856996 -0.012136172 -0.027146123 -0.024712753 0.001809602 -0.004605937 -0.006205240 0.000407309 0.003713859 -0.006364883 -0.004006665 0.006600726 0.002663688 -0.001043484 -0.006765071 0.004641570 0.002451661 0.002121239 0.002849412 -0.000265542 0.003719108 0.006030264 0.004342693 0.003328403 -0.002349279 -0.003398777 -0.003036749 -0.004911413 -0.000677797 -0.003030189 -0.006133690 -0.004196465 0.000482912 0.004527735 0.002668235 -0.005803358 -0.004398593 -0.003804944 -0.003331981 0.002972060 0.006416262 0.000766648 0.003430493 -0.004824514 0.000791172 -0.001618710 0.004892051 -0.000964745 -0.002892622 0.042779601 0.011534690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -923.692883297303 -923.692957445654 -0.000074148351 -923.692957585611 -0.000000139957 -923.693000054694 -0.000042469083 -923.692998173904 0.000001880790 -923.693000427789 -0.000002253885 -923.693000431972 -0.000000004183 -923.693000441272 -0.000000009300 -923.693000441592 -0.000000000319 -923.693000441622 -0.000000000030 -923.693000441610 0.000000000011 -923.693000442 11 9.200662116380e+02 -3.602317239373e+03 1.044958144061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 983040000 MDV= 922162060 LenX= 922162060 LenY= 922139715 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= 11026 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 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 -100.678186 -18.802386 -18.761747 -10.029927 -9.961611 -9.950005 -9.917826 -9.916051 -9.902626 -9.891959 -9.886330 -9.156900 -6.982314 -6.969307 -6.968982 -1.005250 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2.091295 1.708596 1.757045 2.557489 1.641304 2.260221 1.929140 1.936301 2.313491 2.161598 2.393564 2.807892 2.113761 1.728983 2.036928 3.034398 2.730196 2.508004 3.014804 3.121449 2.897074 2.689642 2.722915 2.896769 2.894937 2.911786 2.919015 2.959402 3.079530 3.027535 3.063266 3.005088 2.883193 2.584706 2.660310 2.614064 2.657811 2.645624 2.727366 2.666100 2.849256 2.852001 2.851971 2.642538 2.709408 2.886066 2.742732 2.830456 5.055581 5.364177 16.522334 16.546582 16.543350 34.754732 57.406465 57.414623 57.407241 57.404630 57.394174 57.380685 57.377257 57.380153 105.849557 105.840533 561.697661 9.200662116380D+02 PT1555.100S 2017-09-22T18:07:49.000+02:00 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 O O C C C C C C C C H H H H H H H H H H H H H H H -0.026932 -0.249130 -0.221207 0.049300 -0.394502 -0.508169 -0.738224 -0.365900 -0.696320 0.249009 -0.646531 0.222582 0.202587 0.210492 0.247363 0.262690 0.235100 0.222743 0.244240 0.235413 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0.22829 0.89114 0.74288 0.85240 0.96303 0.72177 0.89008 1.13241 0.85925 0.94888 0.91590 1.01756 1.21333 1.18106 0.19733 0.43015 0.38709 1.13252 0.85917 0.97367 0.86046 1.26202 1.05345 1.06394 0.44487 0.38829 0.22472 1.17452 0.81403 0.75092 0.53952 0.76553 0.92513 0.82978 0.01423 0.06214 0.06723 1.17429 0.81424 0.72612 0.61831 0.87231 0.88686 0.90453 0.11636 0.10823 0.15340 1.17423 0.81418 0.72426 0.65845 0.86521 0.93655 0.88947 0.08351 0.20019 0.15514 1.17422 0.81431 0.72601 0.69546 0.93179 0.86821 0.92005 0.23037 0.13376 0.21015 1.17428 0.81430 0.72626 0.60530 0.86782 0.88763 0.90970 0.07281 0.14572 0.14543 1.17425 0.81438 0.72467 0.68608 0.92363 0.86637 0.91557 0.22854 0.14286 0.21331 1.17468 0.81399 0.80898 0.24319 0.81895 0.72169 0.88325 0.04893 0.14842 0.06345 1.17449 0.81412 0.73553 0.77448 0.93853 0.75472 0.88150 0.22322 0.12385 0.16199 0.51253 0.26120 0.51144 0.29360 0.51138 0.27624 0.50694 0.24252 0.50219 0.23479 0.50815 0.26984 0.50785 0.27867 0.50882 0.24242 0.50684 0.26906 0.51118 0.25486 0.51038 0.28117 0.50939 0.25786 0.51087 0.27176 0.51233 0.22440 0.50831 0.18890 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 O O C C C C C C C C H H H H H H H H H H H H H H H -0.097971 -0.282969 -0.263110 0.056961 -0.374642 -0.501178 -0.704340 -0.349255 -0.689654 0.274480 -0.582429 0.226265 0.194955 0.212377 0.250540 0.263019 0.222006 0.213486 0.248756 0.224100 0.233960 0.208446 0.232757 0.217375 0.263274 0.302790 0.00000 8.85584355e-01 -4.92875381e-01 1.66496646e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2509 -1.2528 0.4232 2.6106 -74.8117 -74.4517 -76.3937 9.6012 -0.3131 -3.4063 0.4073 0.7674 -1.1747 9.6012 -0.3131 -3.4063 142.6348 -54.0290 -5.5190 37.9871 -47.8915 -21.1006 34.3438 -15.5910 -2.7147 1.8166 -3582.2975 -574.4851 -379.2399 204.0698 145.8233 64.2070 60.0828 77.4601 44.7488 -691.5543 -628.4754 -153.5801 9.6096 21.6739 20.7939 0 -923.6930004 4.025E-9 1.077E-5 0.3028351,0.5705206,-0.8733557,7.138263,-0.2327566,-2.5325102 C01 [X(C8H15Cl1O2)] 0.8855844 -0.4928754 0.1664966 @ 0.000016620 -0.000024026 -0.000013541 -0.000001430 0.000010980 -0.000009625 -0.000005973 -0.000010049 -0.000034508 -0.000015485 -0.000004175 0.000010271 0.000007146 -0.000000441 0.000016366 0.000002711 -0.000007772 0.000003012 0.000003204 0.000006698 -0.000013144 0.000022342 -0.000002153 0.000008751 0.000004330 -0.000009644 0.000001260 -0.000005360 0.000002066 0.000028591 -0.000021803 0.000044382 0.000022298 -0.000000475 -0.000005872 0.000000477 -0.000000492 -0.000003223 -0.000010999 0.000003370 0.000003489 -0.000007401 -0.000006723 0.000007969 0.000004599 -0.000005998 0.000003951 -0.000005950 0.000000045 -0.000005185 -0.000001068 0.000006821 -0.000001184 0.000000886 0.000003028 -0.000006000 -0.000002640 -0.000001939 0.000005463 -0.000000678 -0.000002935 0.000006820 0.000007083 -0.000003229 0.000000734 -0.000000223 -0.000002880 0.000002207 0.000001437 -0.000001607 0.000002061 0.000002629 0.000005793 -0.000006655 -0.000001853 0.000000921 -0.000010444 -0.000006031 163.5374 AuxInfo=1/0/N:9,7,5,8,6,11,4,10,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s2;s4;;s4;s6;s5;s2s3s6;s1s8;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000174701 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H15ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.5374 0 1 AuxInfo=1/0/N:9,7,5,8,6,11,4,10,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s2;s4;;s4;s6;s5;s2s3s6;s1s8;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14862.inp" -scrdir="/scratch/" chk=000174701-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 000174701 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 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| 0.000210 0.000048 0.100764 0.033509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.565573e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 713.5998977130 148 336 148 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 163.5374 AuxInfo=1/0/N:9,7,5,8,6,11,4,10,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s2;s4;;s4;s6;s5;s2s3s6;s1s8;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.020847 0.000000 4.431020 2.333970 0.000000 6.160346 1.512601 2.800360 0.000000 7.372433 2.429112 4.194054 1.535665 0.000000 3.312256 2.392568 2.478851 3.810845 4.766336 0.000000 6.030305 2.471343 3.333002 1.534290 2.576489 4.475202 0.000000 2.833824 3.772350 2.897627 5.038827 6.139051 1.540668 5.599896 0.000000 7.942788 2.979985 4.571358 2.573960 1.542424 4.915910 3.953684 6.215509 0.000000 4.113543 1.390786 1.256119 2.482648 3.682159 1.522417 3.201388 2.558348 4.028346 0.000000 1.904710 4.438041 3.148700 5.509029 6.816632 2.582199 5.681968 1.529099 7.170630 3.176853 0.000000 6.450925 2.117234 2.439293 1.106962 2.192949 4.038912 2.181224 5.032321 2.781687 2.572084 5.492735 0.000000 8.214224 3.388588 4.862354 2.146315 1.108207 5.762860 2.756974 7.080004 2.185495 4.556260 7.646637 2.568407 0.000000 7.289503 2.629616 4.747507 2.161285 1.107152 4.858589 2.817776 6.338680 2.187334 4.012472 7.008233 3.091874 1.778657 0.000000 4.222944 2.603238 3.179598 4.054009 4.693659 1.106047 4.988145 2.190311 4.536508 2.140822 3.526155 4.300489 5.760768 4.752378 0.000000 2.829824 2.631218 3.172249 4.062619 4.962173 1.106608 4.448816 2.185969 5.332153 2.145537 2.807025 4.534029 5.953060 4.824095 1.767297 0.000000 5.970893 2.724252 4.043778 2.184067 2.824296 4.635331 1.104457 5.875178 4.281258 3.628650 5.955723 3.100918 3.082088 2.615068 5.110694 4.355706 0.000000 7.039710 3.439384 4.112123 2.175477 2.853206 5.522972 1.105503 6.600072 4.261713 4.169960 6.636482 2.542327 2.581278 3.218274 6.003051 5.548558 1.791886 0.000000 5.327167 2.731565 2.835808 2.185585 3.527272 4.224964 1.102926 5.112846 4.755804 2.968324 4.944359 2.506326 3.777141 3.811618 4.946646 4.209644 1.795982 1.786916 0.000000 3.799436 4.040312 2.758854 5.141511 6.237129 2.177004 5.863285 1.108867 6.141590 2.752340 2.130960 4.904083 7.128933 6.611243 2.582922 3.096244 6.314779 6.772372 5.385405 0.000000 3.000915 4.552958 3.975744 5.927377 6.895287 2.170854 6.531857 1.105306 6.860371 3.492016 2.164713 5.994762 7.895489 6.995633 2.445538 2.570183 6.699315 7.566223 6.101999 1.783910 0.000000 8.268947 3.415487 4.454303 2.842644 2.198767 5.212035 4.260244 6.332190 1.106385 4.189032 7.266577 2.600092 2.549367 3.112705 4.884648 5.804097 4.825419 4.443378 4.940905 6.070553 7.045095 0.000000 7.340920 2.651909 4.322744 2.846100 2.190334 4.179947 4.292346 5.482558 1.103947 3.580773 6.583389 3.114396 3.105006 2.543416 3.630149 4.626865 4.531889 4.836103 4.960095 5.447226 6.010828 1.788373 0.000000 8.897817 3.963931 5.673087 3.529774 2.196160 5.869042 4.766095 7.206652 1.104853 5.083364 8.208463 3.806682 2.531609 2.533404 5.390775 6.212590 4.960083 4.954150 5.669058 7.155026 7.779837 1.786905 1.787648 0.000000 2.425983 5.477273 3.977431 6.511972 7.834577 3.540245 6.693683 2.194988 8.114273 4.165452 1.099740 6.395123 8.650233 8.072932 4.365912 3.824411 7.014938 7.605707 5.902735 2.485943 2.510536 8.132083 7.507930 9.160443 0.000000 2.439092 4.119934 2.514800 4.943459 6.366241 2.835341 4.962538 2.196729 6.862713 2.866649 1.098253 4.847842 7.085610 6.645518 3.880741 3.100701 5.351675 5.834481 4.116215 2.538121 3.097728 6.891457 6.430711 7.934634 1.811606 0.000000 C8H15ClO2 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 0 163.5374 AuxInfo=1/0/N:9,7,5,8,6,11,4,10,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s2;s4;;s4;s6;s5;s2s3s6;s1s8;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8241818 0.3654987 0.3430806 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= 5050 NPrTT= 24585 LenC2= 4643 LenP2D= 15398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.96D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -923.402500797113 -923.379031067509 0.023469729604 -923.554388305572 -0.175357238063 -923.076293730000 0.478094575572 -923.653163104555 -0.576869374555 -923.691233435575 -0.038070331020 -923.692924524449 -0.001691088875 -923.693014423895 -0.000089899446 -923.693021778056 -0.000007354160 -923.692994775235 0.000027002820 -923.692994918830 -0.000000143594 -923.692994829161 0.000000089668 -923.692994994840 -0.000000165679 -923.692995014366 -0.000000019525 -923.692995014698 -0.000000000332 -923.692995014710 -0.000000000012 -923.692995014721 -0.000000000010 -923.692995015 17 9.200663390381e+02 -3.602317535528e+03 1.044958303762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453426. 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= 11026 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= 5.93D-15 1.23D-09 XBig12= 1.12D+02 4.20D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.93D-15 1.23D-09 XBig12= 3.88D+01 1.13D+00. 78 vectors produced by pass 2 Test12= 5.93D-15 1.23D-09 XBig12= 1.60D-01 4.16D-02. 78 vectors produced by pass 3 Test12= 5.93D-15 1.23D-09 XBig12= 5.46D-05 6.97D-04. 36 vectors produced by pass 4 Test12= 5.93D-15 1.23D-09 XBig12= 3.74D-09 1.05D-05. 3 vectors produced by pass 5 Test12= 5.93D-15 1.23D-09 XBig12= 1.00D-13 3.31D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 351 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.378 -0.779 93.996 0.597 -3.095 91.029 156.502 0.167 141.152 0.996 -8.977 179.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT873.100S 2017-09-22T18:11:39.000+02:00 -100.67819 -18.80237 -18.76175 -10.02991 -9.96161 -9.95000 -9.91782 -9.91604 -9.90263 -9.89196 -9.88633 -9.15690 -6.98231 -6.96931 -6.96898 -1.00525 -0.92893 -0.76897 -0.73710 -0.71124 -0.66544 -0.64067 -0.58654 -0.55893 -0.52795 -0.49467 -0.45509 -0.43795 -0.41524 -0.40813 -0.40353 -0.38698 -0.38515 -0.37406 -0.35931 -0.35770 -0.33555 -0.33081 -0.32166 -0.31315 -0.30846 -0.30690 -0.30146 -0.28538 -0.25550 -0.24826 -0.24469 -0.22815 -0.04708 -0.02121 0.05279 0.08298 0.08906 0.09658 0.10732 0.11671 0.12588 0.12720 0.13531 0.13966 0.15129 0.15801 0.16389 0.17064 0.17943 0.18084 0.19001 0.19141 0.19910 0.20263 0.20428 0.21525 0.22108 0.24376 0.25831 0.26683 0.26897 0.28500 0.29151 0.29793 0.30743 0.31580 0.33468 0.34315 0.35785 0.38060 0.38588 0.39437 0.40740 0.42554 0.43117 0.44779 0.45947 0.47503 0.50513 0.52694 0.54120 0.59119 0.59736 0.65119 0.67433 0.70983 0.74032 0.75086 0.80470 0.82057 0.84396 0.85259 0.87598 0.88142 0.90935 0.93651 0.96558 0.97752 0.99544 1.02487 1.04783 1.07823 1.08704 1.09597 1.11008 1.12804 1.14242 1.14849 1.15865 1.18063 1.20467 1.23213 1.30238 1.34998 1.38185 1.67230 1.75029 5.91177 5.92042 5.93887 8.65986 22.38282 22.47113 22.49752 22.59680 22.60405 22.62953 22.64900 22.65518 41.51618 41.55406 217.53148 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 O O C C C C C C C C H H H H H H H H H H H H H H H -0.097993 -0.283049 -0.263187 0.056868 -0.374745 -0.501117 -0.704259 -0.349189 -0.689547 0.274721 -0.582404 0.226286 0.194973 0.212405 0.250516 0.262977 0.221986 0.213467 0.248747 0.224055 0.233935 0.208428 0.232710 0.217366 0.263264 0.302784 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O C C C C C C C C -0.097993 -0.283049 -0.263187 0.283154 0.032633 0.012377 -0.020058 0.108800 -0.031043 0.274721 -0.016356 0.00000 -8.87388456e-01 -5.17408436e-01 2.24997679e-03 1.17377871e+02 -7.79337322e-01 9.39955634e+01 5.96738844e-01 -3.09491459e+00 9.10287569e+01 -19.1382 -8.3093 -0.0028 -0.0021 0.0006 3.0163 10.6365 30.6413 61.9123 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 6.5082 30.2582 61.8950 66.2688 109.9165 123.6350 170.7435 189.2910 211.1062 223.5788 231.7451 295.1808 330.1097 378.7396 410.6625 449.7619 484.8202 551.0761 586.1154 656.3116 741.7019 790.0854 811.4192 849.1708 868.2466 912.0503 966.5688 980.4123 994.7271 1008.4336 1037.8028 1102.7789 1109.8023 1120.3591 1130.4606 1162.9400 1166.6534 1181.8841 1259.6856 1264.2361 1292.2752 1297.0861 1325.7126 1352.2659 1357.6319 1363.4734 1387.2013 1390.6255 1435.5903 1439.4245 1453.4397 1457.4100 1467.2363 1476.0273 1478.1699 1486.6595 1627.4459 2982.2057 2986.2237 2991.4299 2992.0185 3004.0993 3017.4466 3042.6832 3056.9415 3059.5033 3070.8022 3076.7730 3086.9881 3091.1313 3101.6859 3156.9672 4.3708 5.4999 5.4216 4.8263 1.8948 3.4115 2.4692 2.0516 1.0689 3.3644 1.4663 3.0283 2.8651 2.8475 2.5053 2.8330 2.8250 3.0770 4.2555 4.3500 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