Gaussian 09 GINC-KIMIK2099 CBGUSER 000000448 EM64L-G09RevD.01 15-Apr-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 205.55419999999992 0 1 AuxInfo=1/0/N:12,10,13,9,8,6,11,14,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22ClO1OO1NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s5;s6;s6;s1s9;s10;s11s12;s3s4s8;s8;s8;s5;s9;s10;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23767.inp" -scrdir="/scratch/" chk=000000448.chk nprocshared=8 mem=21GB #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 000000448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 6 6 8 8 8 9 9 10 10 11 12 12 13 11 7 14 22 14 7 8 17 7 9 10 14 15 16 11 18 12 19 13 13 20 21 1.721 1.2438 1.3534 0.9808 1.225 1.3998 1.4452 1.0143 1.4543 1.395 1.3948 1.5069 1.0938 1.0936 1.3948 1.0878 1.3948 1.086 1.3949 1.3949 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 8 7 7 9 2 2 5 5 5 5 14 14 15 6 6 11 6 6 12 1 1 9 10 10 13 11 11 12 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 8 17 17 9 10 10 5 6 6 14 15 16 15 16 16 11 18 18 12 19 19 9 13 13 13 20 20 12 21 21 4 8 8 111.9946 123.5619 120.0463 116.1897 120.0547 119.9493 119.996 122.4862 120.5076 116.9969 112.9185 109.2029 107.2269 108.5865 108.6469 110.2471 119.9989 120.339 119.6614 120.0053 122.4262 117.5407 120.0179 119.9812 120.0009 119.9986 120.0304 119.9696 120.0004 120.8108 119.1888 123.2021 113.5746 123.2232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 8 8 17 17 7 7 7 17 17 17 9 9 10 10 7 7 10 10 7 7 9 9 5 5 15 15 16 16 6 6 18 18 6 6 19 19 1 1 9 9 10 10 20 20 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 7 7 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 8 2 6 2 6 14 15 16 14 15 16 2 5 2 5 11 18 11 18 12 19 12 19 3 4 3 4 3 4 1 13 1 13 13 20 13 20 12 21 12 21 11 21 11 21 0.0481 179.9699 0.006 -178.889 174.6397 -4.2553 89.9922 -30.9184 -150.3686 -84.8317 154.2577 34.8075 -25.912 153.0062 154.096 -26.9857 -179.9892 -0.2909 0.0028 179.7011 179.9846 -1.9838 -0.0073 178.0242 0.5669 -179.5113 121.8274 -58.2508 -118.2509 61.6709 179.9349 0.0025 0.2346 -179.6978 0.0066 179.5598 -178.1196 1.4336 -179.9357 0.1604 -0.0033 -179.9071 -0.0012 179.9042 -179.5548 0.3506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 27812 LenC2= 4852 LenP2D= 16403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.60D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00308 0.00709 0.01312 0.01691 0.01934 0.02145 0.02153 0.02157 0.02157 0.02158 0.02162 0.02169 0.02177 0.02294 0.04191 0.04646 0.05738 0.06340 0.10743 0.14684 0.15005 0.15865 0.15965 0.16009 0.16018 0.16076 0.19471 0.21955 0.23158 0.23589 0.23839 0.24878 0.25037 0.25672 0.26215 0.27500 0.28413 0.28953 0.34335 0.34505 0.35094 0.35193 0.35281 0.35485 0.35586 0.38421 0.40341 0.42217 0.42770 0.45729 0.46289 0.46497 0.46548 0.48309 0.49896 0.51261 0.53373 0.85331 0.90926 RFO step: Lambda=-6.77474657D-08. 1 2 3 0.00182365 0.00000152 0.00000000 0.00000100 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.44531 2.40582 2.65848 1.87936 2.35333 2.61218 2.76212 1.92862 2.85192 2.67988 2.68230 2.86626 2.09445 2.09276 2.65180 2.06735 2.66830 2.07093 2.66381 2.67118 2.06904 2.06683 1.91767 2.08995 2.14191 2.04900 2.03156 2.16359 2.08788 2.11150 2.12986 2.04181 1.97519 1.93760 1.93614 1.88789 1.88845 1.83209 2.07864 2.07033 2.13420 2.09648 2.11583 2.07041 2.07840 2.07240 2.13239 2.10497 2.09579 2.08241 2.06590 2.10450 2.11275 2.13918 1.95591 2.18809 0.00327 -3.13443 -0.02195 3.12660 3.04449 -0.09015 3.12644 0.99968 -1.03034 0.05606 -2.07070 2.18247 -0.23503 2.89953 2.88828 -0.26035 3.14007 0.00635 0.01592 -3.11780 -3.13483 -0.02674 -0.01208 3.09601 -0.02473 3.12089 2.12966 -1.00791 -2.17764 0.96797 3.13597 -0.00764 -0.01379 3.12578 -0.00035 3.13403 -3.10931 0.02507 3.13493 0.00090 -0.00465 -3.13867 0.00864 -3.14055 -3.12579 0.00819 -0.00002 -0.00004 0.00007 -0.00001 -0.00009 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00008 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00006 0.00001 -0.00005 -0.00006 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00004 0.00006 -0.00002 -0.00006 0.00008 -0.00003 -0.00002 -0.00007 0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00015 -0.00005 -0.00008 0.00002 -0.00001 -0.00002 0.00002 -0.00005 0.00003 0.00002 0.00001 -0.00012 -0.00006 0.00008 0.00008 -0.00004 0.00002 0.00002 0.00004 0.00002 -0.00007 -0.00002 -0.00005 0.00006 -0.00003 0.00001 0.00003 -0.00002 0.00002 0.00000 0.00005 -0.00008 0.00002 -0.00012 -0.00020 -0.00027 -0.00035 0.00010 0.00002 0.00060 0.00065 0.00062 0.00025 0.00031 0.00028 0.00019 0.00027 0.00015 0.00023 -0.00005 -0.00006 -0.00001 -0.00003 0.00006 0.00005 0.00002 0.00001 -0.00009 -0.00017 -0.00010 -0.00018 0.00000 -0.00008 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00013 0.00000 0.00012 0.00001 -0.00006 -0.00016 0.00005 0.00001 0.00008 -0.00002 -0.00001 0.00026 -0.00005 -0.00005 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00002 0.00013 -0.00009 -0.00001 -0.00004 0.00005 0.00008 0.00001 -0.00009 0.00016 0.00019 -0.00025 -0.00035 0.00012 0.00012 0.00001 -0.00006 0.00005 -0.00005 -0.00002 0.00008 0.00003 0.00003 -0.00006 0.00001 0.00003 -0.00004 0.00004 -0.00003 -0.00001 -0.00020 0.00007 0.00013 -0.00003 0.00025 -0.00013 -0.00014 0.00080 0.00078 0.00163 0.00184 0.00173 0.00074 0.00095 0.00084 0.00069 0.00070 0.00081 0.00082 -0.00001 0.00002 -0.00013 -0.00009 -0.00006 0.00012 0.00007 0.00025 -0.00063 -0.00035 -0.00054 -0.00025 -0.00051 -0.00023 -0.00001 0.00009 -0.00005 0.00005 0.00003 0.00004 -0.00014 -0.00013 0.00011 0.00004 0.00001 -0.00006 -0.00007 0.00000 -0.00008 -0.00001 -0.00001 -0.00004 0.00018 -0.00001 -0.00012 -0.00009 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00025 -0.00004 -0.00009 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00005 0.00017 0.00008 -0.00017 0.00002 -0.00005 0.00004 0.00010 -0.00004 -0.00006 0.00018 0.00020 -0.00037 -0.00041 0.00021 0.00020 -0.00003 -0.00004 0.00007 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00002 -0.00001 -0.00002 -0.00015 -0.00001 0.00016 -0.00015 0.00005 -0.00040 -0.00049 0.00090 0.00080 0.00223 0.00249 0.00235 0.00100 0.00126 0.00112 0.00088 0.00097 0.00096 0.00105 -0.00006 -0.00004 -0.00014 -0.00012 0.00000 0.00017 0.00009 0.00025 -0.00072 -0.00051 -0.00065 -0.00044 -0.00052 -0.00031 0.00000 0.00008 -0.00002 0.00006 0.00002 0.00004 -0.00014 -0.00013 0.00011 0.00005 0.00002 -0.00003 -0.00007 -0.00002 -0.00009 -0.00003 3.44530 2.40578 2.65865 1.87935 2.35321 2.61209 2.76213 1.92861 2.85192 2.67987 2.68228 2.86651 2.09442 2.09267 2.65179 2.06734 2.66828 2.07092 2.66378 2.67118 2.06903 2.06682 1.91773 2.09012 2.14199 2.04883 2.03158 2.16354 2.08792 2.11159 2.12982 2.04175 1.97537 1.93780 1.93576 1.88748 1.88866 1.83229 2.07860 2.07029 2.13427 2.09647 2.11582 2.07043 2.07841 2.07239 2.13239 2.10495 2.09583 2.08239 2.06593 2.10449 2.11274 2.13904 1.95590 2.18824 0.00313 -3.13437 -0.02234 3.12611 3.04538 -0.08935 3.12867 1.00217 -1.02799 0.05706 -2.06944 2.18358 -0.23415 2.90050 2.88923 -0.25930 3.14001 0.00631 0.01579 -3.11792 -3.13483 -0.02657 -0.01200 3.09626 -0.02545 3.12037 2.12901 -1.00835 -2.17816 0.96766 3.13597 -0.00756 -0.01381 3.12584 -0.00033 3.13406 -3.10945 0.02494 3.13503 0.00095 -0.00463 -3.13871 0.00857 -3.14057 -3.12588 0.00816 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000019 0.006291 0.001824 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.023314e-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 1 2 3 3 4 5 5 5 6 6 6 8 8 8 9 9 10 10 11 12 12 13 11 7 14 22 14 7 8 17 7 9 10 14 15 16 11 18 12 19 13 13 20 21 1.8232 1.2731 1.4068 0.9945 1.2453 1.3823 1.4616 1.0206 1.5092 1.4181 1.4194 1.5168 1.1083 1.1074 1.4033 1.094 1.412 1.0959 1.4096 1.4135 1.0949 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 14 7 7 8 7 7 9 2 2 5 5 5 5 14 14 15 6 6 11 6 6 12 1 1 9 10 10 13 11 11 12 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 8 17 17 9 10 10 5 6 6 14 15 16 15 16 16 11 18 18 12 19 19 9 13 13 13 20 20 12 21 21 4 8 8 109.8746 119.7453 122.7224 117.3991 116.4 123.9648 119.627 120.9798 122.0319 116.9871 113.1703 111.0165 110.9325 108.1682 108.2001 104.9709 119.0971 118.6209 122.2804 120.1193 121.2279 118.6257 119.0833 118.7398 122.1768 120.6057 120.0798 119.3132 118.3676 120.5791 121.0519 122.5661 112.0654 125.3681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 8 8 17 17 7 7 7 17 17 17 9 9 10 10 7 7 10 10 7 7 9 9 5 5 15 15 16 16 6 6 18 18 6 6 19 19 1 1 9 9 10 10 20 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 14 14 7 7 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 8 2 6 2 6 14 15 16 14 15 16 2 5 2 5 11 18 11 18 12 19 12 19 3 4 3 4 3 4 1 13 1 13 13 20 13 20 12 21 12 21 11 21 11 0.1875 -179.5895 -1.2574 179.141 174.4363 -5.1652 179.1319 57.2774 -59.0342 3.2121 -118.6424 125.0461 -13.4662 166.1308 165.486 -14.917 179.9126 0.3636 0.9123 -178.6367 -179.6126 -1.5321 -0.6923 177.3882 -1.4168 178.8137 122.0205 -57.7491 -124.7698 55.4606 179.678 -0.438 -0.7904 179.0937 -0.0203 179.5666 -178.1503 1.4365 179.6182 0.0518 -0.2663 -179.8327 0.4952 -179.9405 -179.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 205.55419999999992 AuxInfo=1/0/N:12,10,13,9,8,6,11,14,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22ClO1OO1NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s5;s6;s6;s1s9;s10;s11s12;s3s4s8;s8;s8;s5;s9;s10;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.351248 0.000000 7.280461 3.584681 0.000000 9.175184 4.487764 2.268909 0.000000 6.345666 2.318807 2.612590 3.614249 0.000000 4.000257 2.344854 4.187517 5.766267 2.433643 0.000000 5.168551 1.243791 3.242871 4.473478 1.399843 1.454253 0.000000 7.615201 2.871041 2.394508 2.407145 1.445214 3.797813 2.507003 0.000000 2.703470 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-0.05414 -0.37829 -0.07997 0.26860 0.03683 -0.33900 0.10544 0.40474 0.31689 0.17160 0.00125 0.00087 -0.00002 -0.00208 -0.00556 -0.01436 0.00154 -0.00111 0.00374 -0.00097 0.00168 -0.00141 0.00157 -0.00052 -0.02389 0.00748 0.00450 -0.00038 0.00000 0.00043 -0.00015 0.00002 0.00038 -0.00058 0.00015 0.00015 0.00134 0.00013 0.00013 0.00020 0.00015 0.00000 0.00008 0.00005 -0.00001 0.00001 0.00763 -0.00521 0.01097 -0.00771 -0.00085 -0.00239 -0.01525 -0.02261 -0.02098 0.05928 0.07427 0.00025 -0.01006 -0.01555 -0.03018 -0.03100 -0.02449 0.00633 -0.00212 0.03821 -0.04820 0.00844 0.00838 -0.00621 -0.02026 0.00113 -0.08588 -0.03721 -0.00493 -0.00536 -0.00049 0.00017 0.01167 0.00499 -0.00413 -0.02865 0.00578 0.01661 0.00004 -0.00609 0.02262 -0.07997 1.17420 -0.74689 -0.02936 0.40784 0.02450 0.10890 -0.05147 0.08190 -0.26535 0.24537 -0.17119 -0.80964 -0.24714 0.14091 0.02022 0.02888 -0.09549 0.01964 -0.14084 0.18901 0.26469 0.17129 -0.23480 0.14603 0.00592 -0.25006 0.01301 0.52931 0.32788 -0.26555 -0.08998 -0.08255 -0.27796 0.36025 -0.05480 -0.03842 -0.07178 0.40492 -0.04086 -0.04823 0.16414 -0.12082 0.02906 -0.13397 -0.06839 -0.08819 0.04389 -0.19053 0.06401 0.01287 0.04140 -0.12108 0.03669 -0.00496 -0.09858 -0.31217 0.10973 -0.09286 0.77543 0.40768 0.38252 0.33025 0.50218 -0.88639 -1.31806 0.70132 -0.81543 0.04072 0.22986 -0.20243 -0.12284 0.00768 0.17287 0.02564 0.11873 -0.31820 -0.22191 -0.26656 0.53155 0.12522 0.03762 0.12057 0.00785 -0.32399 -0.25656 -0.06761 0.00131 0.00629 -0.00337 -0.00549 -0.01279 0.01399 -0.00597 0.00018 -0.06791 0.00275 0.00098 0.00041 -0.00323 -0.02045 -0.00551 0.00602 -0.00345 -0.00109 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74381 1.22404 0.97440 1.00982 1.08903 0.92268 1.79454 1.79220 1.80219 0.22748 0.22759 0.22750 0.82466 0.79576 0.91503 0.76005 0.71092 0.95449 1.13247 0.85923 0.97038 0.85545 1.30953 1.04993 1.03658 0.43840 0.26923 0.33044 1.13229 0.85945 0.95327 0.85993 1.21963 1.19619 1.06276 0.41648 0.42198 0.26500 1.13249 0.85919 0.97558 0.84044 1.06657 1.08958 1.23938 0.21500 0.37391 0.42975 1.15912 0.83120 0.82106 0.69829 0.94912 1.05192 1.12387 0.11570 0.26908 0.36241 1.17428 0.81386 0.76150 0.39825 0.91392 0.93381 0.80059 -0.06411 -0.27461 0.19896 1.17446 0.81397 0.79429 0.19754 0.91099 0.82543 0.78783 0.08857 0.09266 0.13154 1.17421 0.81425 0.73829 0.63005 0.78892 0.95712 0.94630 0.04628 0.18952 0.17680 1.17433 0.81394 0.75179 0.54648 0.89682 0.96608 0.77287 0.01629 0.21836 0.18245 1.17433 0.81402 0.75104 0.53933 0.92700 0.93299 0.78144 0.14123 0.09360 0.23917 1.17436 0.81397 0.75332 0.60688 0.89012 0.87400 0.84090 -0.00408 -0.03895 0.23728 1.17438 0.81411 0.75695 0.50542 0.91327 0.94387 0.76873 -0.01391 0.13740 0.22202 1.17436 0.81406 0.75612 0.50056 0.94370 0.90483 0.78101 0.17727 -0.05857 0.21523 1.17460 0.81402 0.81535 0.17997 0.86406 0.77676 0.82312 0.07993 0.15352 0.11319 0.50399 0.20033 0.51248 0.23240 0.49967 0.18445 0.50948 0.19569 0.52139 0.24789 0.51913 0.24051 0.51541 0.22508 0.47571 0.13581 0.9724 4.4234 2.6470 5.2458 -98.2142 -80.5249 -87.1893 0.3932 -3.2535 -3.9592 -9.5714 8.1179 1.4535 0.3932 -3.2535 -3.9592 24.1816 47.0109 6.3658 -31.7830 45.6409 14.0680 -51.6132 6.0211 7.5628 16.5636 -5205.4494 -689.0361 -294.9198 178.2932 -29.9794 167.4339 13.8582 -91.6139 -12.0210 -829.5143 -747.1502 -180.3508 -9.9570 -25.5071 72.5967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.55419999999992 AuxInfo=1/0/N:12,10,13,9,8,6,11,14,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22ClO1OO1NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s5;s6;s6;s1s9;s10;s11s12;s3s4s8;s8;s8;s5;s9;s10;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.387293 0.000000 8.862908 4.837341 0.000000 10.121230 5.186185 2.327228 0.000000 6.497961 2.311549 2.620867 3.671075 0.000000 4.110703 2.436494 4.799363 6.137118 2.466110 0.000000 5.268322 1.273105 3.998412 4.884622 1.382307 1.509170 0.000000 7.713839 2.768632 2.425458 2.457247 1.461650 3.824820 2.460094 0.000000 2.789328 2.834762 6.160685 7.343138 3.718222 1.418134 2.488356 4.939529 0.000000 4.625474 3.725018 4.651564 6.417565 2.946588 1.419413 2.585707 4.401537 2.452756 0.000000 1.823181 4.233768 7.140802 8.553211 4.886534 2.432228 3.785155 6.209198 1.403270 2.802299 0.000000 4.102198 4.881952 5.918743 7.795776 4.351767 2.453555 3.865659 5.809996 2.829078 1.412005 2.424566 0.000000 2.789716 5.102975 7.068107 8.779601 5.170588 2.843956 4.351141 6.602680 2.462317 2.454415 1.409626 1.413527 0.000000 8.970845 4.269460 1.406806 1.245330 2.486281 4.943414 3.776577 1.516761 6.193980 5.177071 7.361202 6.552961 7.543983 0.000000 7.778596 2.734961 3.159247 2.769785 2.127631 4.187709 2.764997 1.108337 5.097681 4.973386 6.424011 6.341438 6.980593 2.139467 0.000000 7.942268 2.771596 3.176249 2.756988 2.125902 4.184699 2.774947 1.107441 5.205139 4.849102 6.508048 6.243634 6.976661 2.139222 1.757552 0.000000 6.730159 3.240164 2.140241 3.820732 1.020583 2.665362 2.116032 2.133298 4.040412 2.634167 5.005495 3.989342 5.016063 2.575602 2.865911 2.895171 0.000000 2.950499 2.468681 6.567681 7.432486 3.997007 2.166619 2.642369 4.984925 1.093994 3.435645 2.192201 3.922794 3.461726 6.373369 4.957822 5.150005 4.540804 0.000000 5.720574 4.092292 3.826380 5.768301 2.679742 2.197409 2.848291 4.047893 3.454637 1.095891 3.897527 2.162732 3.435532 4.541741 4.782265 4.540346 2.066771 4.350535 0.000000 4.960353 5.852703 6.185791 8.233701 5.024656 3.446237 4.758595 6.458856 3.923906 2.177671 3.417419 1.094887 2.170771 7.005017 7.076512 6.920937 4.482726 5.017566 2.485952 0.000000 2.917605 6.168302 8.043759 9.829111 6.245814 3.937619 5.444364 7.685495 3.449090 3.450195 2.179886 2.188418 1.093718 8.588696 8.064433 8.061261 6.038144 4.363235 4.341363 2.513795 0.000000 9.802130 5.814226 0.994515 2.417933 3.615177 5.755893 4.992875 3.292081 7.126292 5.501347 8.062981 6.701387 7.908948 1.979757 3.945661 3.961939 3.091114 7.554858 4.601808 6.856429 8.847436 0.000000 1.7150166 0.2222113 0.1983870 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= 157 157 157 157 157 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 27812 LenC2= 4768 LenP2D= 16023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.59D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 154 155 155 155 155 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1087.06116976975 -1086.90930386284 0.151865906919 -1087.25076770368 -0.341463840847 -1087.18991735657 0.060850347111 -1087.35485591538 -0.164938558805 -1087.38657504309 -0.031719127711 -1087.38727929457 -0.000704251479 -1087.38758568699 -0.000306392419 -1087.38764690823 -0.000061221242 -1087.38765115774 -0.000004249515 -1087.38772890458 -0.000077746834 -1087.38772875360 0.000000150976 -1087.38772905302 -0.000000299420 -1087.38772911829 -0.000000065269 -1087.38772913918 -0.000000020889 -1087.38772914111 -0.000000001930 -1087.38772914120 -0.000000000086 -1087.38772914122 -0.000000000019 -1087.38772914120 0.000000000011 -1087.38772914 19 1.084136380421e+03 -4.397459640357e+03 1.307403605726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884773. IVT= 101578 IEndB= 101578 NGot= 2818572288 MDV= 2726933496 LenX= 2726933496 LenY= 2726906159 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.82586938e-01 1.74029320e+00 1.04139114e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.029201171 -0.033008108 0.004677742 -0.016900079 -0.029175442 -0.020340258 0.026208435 -0.000296879 0.016085257 -0.040716782 -0.007918291 -0.001969017 0.014567610 0.003316739 -0.007671847 0.005178051 0.012706170 0.007828560 -0.021238886 0.012673492 0.009571244 0.015969518 0.001206722 0.001383643 0.001957759 -0.015537074 -0.001678529 0.004451526 0.015585480 0.003180796 -0.022576158 0.022835424 -0.003988635 0.001102748 0.006856493 0.000631124 0.014560761 0.006775095 0.004958131 0.005119425 0.004954039 -0.011885581 -0.003409663 -0.002323280 -0.005218846 -0.008986555 0.003487547 -0.004071108 0.004216903 0.000076918 0.004720112 -0.004024962 -0.003007828 -0.002371976 -0.005716778 0.003058572 -0.002462662 0.002728989 0.005196681 0.001038949 0.005725523 -0.000951071 0.001437796 -0.007418557 -0.006511398 0.006145105 0.040716782 0.012461154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1087.40529262021 -1087.40538229680 -0.000089676587 -1087.40538170138 0.000000595422 -1087.40538263800 -0.000000936619 -1087.40543057648 -0.000047938484 -1087.40542959456 0.000000981918 -1087.40543085147 -0.000001256906 -1087.40543083451 0.000000016957 -1087.40543087442 -0.000000039911 -1087.40543087488 -0.000000000456 -1087.40543087503 -0.000000000153 -1087.40543087505 -0.000000000017 -1087.40543087504 0.000000000014 -1087.40543088 13 1.083220288076e+03 -4.340069872045e+03 1.279148479692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884773. IVT= 101578 IEndB= 101578 NGot= 2818572288 MDV= 2726933496 LenX= 2726933496 LenY= 2726906159 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708783 -18.843068 -18.794640 -18.743920 -14.044424 -10.069408 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561.923704 1.083220288076D+03 PT2190.400S 2017-04-15T00:52:22.000+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 Cl O O O N C C C C C C C C C H H H H H H H H 0.003813 -0.251640 -0.386976 -0.221879 -0.381765 0.343547 0.182727 -0.461732 -0.339403 -0.394146 -0.147794 -0.222230 -0.208582 0.205477 0.295681 0.255121 0.315875 0.294833 0.230718 0.240360 0.259515 0.388480 0.00000 -10.06941 -10.01584 -9.97988 -9.97342 -9.94407 -9.93642 -9.93608 -9.93525 -9.93028 -9.18779 -7.01360 -6.99985 -6.99940 -1.04661 -0.96787 -0.95939 -0.86394 -0.82195 -0.77454 -0.72310 -0.70117 -0.68161 -0.60410 -0.59117 -0.56502 -0.54677 -0.51245 -0.47980 -0.45900 -0.44987 -0.43884 -0.42894 -0.41889 -0.40793 -0.39947 -0.39586 -0.37154 -0.36990 -0.36464 -0.34484 -0.34157 -0.33058 -0.30653 -0.29766 -0.27450 -0.26280 -0.25023 -0.23728 -0.23131 -0.21715 -0.08946 -0.07739 -0.06133 -0.02134 -0.00295 0.00745 0.05448 0.08262 0.08566 0.09751 0.10943 0.11942 0.12807 0.14594 0.15032 0.17002 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84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70878 -18.84307 -18.79464 -18.74392 -14.04442 -10.06941 -10.01584 -9.97988 -9.97342 -9.94407 -9.93642 -9.93608 -9.93525 -9.93028 -9.18779 -7.01360 -6.99985 -6.99940 -1.04661 -0.96787 -0.95939 -0.86394 -0.82195 -0.77454 -0.72310 -0.70117 -0.68161 -0.60410 -0.59117 -0.56502 -0.54677 -0.51245 -0.47980 -0.45900 -0.44987 -0.43884 -0.42894 -0.41889 -0.40793 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22402 0.97466 1.01029 1.08905 0.92887 1.79020 1.79739 1.79988 0.22825 0.22792 0.22781 0.76401 0.85302 0.88376 0.71982 0.86856 0.91971 1.13252 0.85919 0.97195 0.86675 1.31307 1.02644 1.03558 0.45920 0.32802 0.28714 1.13235 0.85944 0.95127 0.88307 1.18452 1.18401 1.08223 0.42392 0.43273 0.31961 1.13256 0.85912 0.98033 0.85326 1.06001 1.10258 1.20808 0.20610 0.38977 0.41943 1.15912 0.83117 0.82162 0.71736 0.94146 1.12697 1.05394 0.10918 0.39245 0.26720 1.17437 0.81389 0.75548 0.46925 0.89837 0.86310 0.83820 -0.07526 -0.06401 0.04040 1.17451 0.81403 0.78994 0.23468 0.89426 0.78568 0.81567 0.06543 0.13812 0.09017 1.17423 0.81430 0.73693 0.63267 0.77664 0.96033 0.93705 0.01841 0.18725 0.14864 1.17437 0.81397 0.75283 0.56359 0.89647 0.87807 0.84314 -0.01575 0.21493 0.19843 1.17437 0.81405 0.75023 0.55788 0.93040 0.86045 0.82427 0.13866 0.13403 0.17347 1.17450 0.81396 0.75000 0.65569 0.83781 0.84607 0.84978 -0.03667 0.07552 0.12587 1.17441 0.81413 0.75664 0.52016 0.90788 0.86544 0.83132 -0.04051 0.18469 0.20554 1.17440 0.81410 0.75680 0.52137 0.95032 0.84004 0.81890 0.15938 0.06553 0.11765 1.17469 0.81395 0.81079 0.24408 0.89291 0.74301 0.78423 0.08388 0.14890 0.12155 0.50067 0.21502 0.50132 0.21458 0.48629 0.15083 0.50365 0.19473 0.51692 0.26506 0.51449 0.24915 0.51081 0.22760 0.46789 0.13592 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 Cl O O O N C C C C C C C C C H H H H H H H H -0.051036 -0.279871 -0.453148 -0.211250 -0.420455 0.286227 0.197506 -0.386445 -0.320048 -0.357817 -0.092538 -0.219703 -0.218495 0.182016 0.284310 0.284099 0.362878 0.301625 0.218014 0.236353 0.261590 0.396188 0.00000 -2.07384404e-01 1.41328787e+00 1.72205240e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5271 3.5922 4.3770 5.6868 -97.0227 -84.7729 -88.0654 0.1268 -2.3842 2.8987 -7.0690 5.1808 1.8882 0.1268 -2.3842 2.8987 -32.8927 -2.3279 69.3856 -43.7386 37.1314 61.9789 -55.5095 14.6022 31.4424 -2.7133 -6013.8185 -480.9850 -525.1907 207.7038 219.7235 187.9581 -167.5423 204.9764 -181.0257 -904.3679 -877.9278 -152.9132 20.7680 70.2456 29.2903 0 -1087.4054309 5.154E-9 3.273E-5 -5.2556221,3.8517621,1.4038601,0.0942471,-1.7725918,2.1551412 C01 [X(C9H8Cl1N1O3)] -0.2073844 1.4132879 1.7220524 @ -0.000011827 0.000014713 0.000010209 0.000014854 0.000022516 0.000024588 -0.000004104 0.000035043 0.000061795 0.000084875 0.000018292 0.000028596 0.000065014 -0.000028769 -0.000045062 0.000025943 0.000008673 -0.000002552 -0.000046336 -0.000012590 -0.000006067 0.000043116 -0.000019347 -0.000059976 0.000004370 0.000002815 -0.000003903 -0.000007423 -0.000001919 0.000002787 0.000016701 0.000002615 -0.000000509 -0.000010070 0.000001836 0.000002963 -0.000009176 -0.000005633 -0.000003145 -0.000163957 -0.000066797 -0.000053325 -0.000026942 0.000014088 0.000026968 0.000041135 0.000008155 0.000021279 -0.000014136 0.000014719 -0.000010594 -0.000003620 0.000005087 0.000003907 0.000000066 -0.000009156 0.000002702 0.000000776 -0.000001875 0.000001437 -0.000004655 0.000003238 0.000003210 0.000005394 -0.000005706 -0.000005308 205.55419999999992 AuxInfo=1/0/N:12,10,13,9,8,6,11,14,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22ClO1OO1NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s5;s6;s6;s1s9;s10;s11s12;s3s4s8;s8;s8;s5;s9;s10;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000000448 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.55419999999992 0 1 AuxInfo=1/0/N:12,10,13,9,8,6,11,14,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22ClO1OO1NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s5;s6;s6;s1s9;s10;s11s12;s3s4s8;s8;s8;s5;s9;s10;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12371.inp" -scrdir="/scratch/" chk=000000448-Freq.chk nprocshared=8 mem=21GB #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 000000448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000150 0.000040 0.022674 0.006802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.395699e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 890.2956418667 164 380 164 55 55 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 22 22 22 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 0 205.55419999999992 AuxInfo=1/0/N:12,10,13,9,8,6,11,14,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22ClO1OO1NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s5;s6;s6;s1s9;s10;s11s12;s3s4s8;s8;s8;s5;s9;s10;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.387293 0.000000 8.862908 4.837340 0.000000 10.121230 5.186185 2.327228 0.000000 6.497961 2.311549 2.620867 3.671074 0.000000 4.110703 2.436495 4.799363 6.137118 2.466110 0.000000 5.268323 1.273105 3.998412 4.884621 1.382307 1.509170 0.000000 7.713840 2.768632 2.425458 2.457247 1.461649 3.824821 2.460094 0.000000 2.789328 2.834763 6.160685 7.343139 3.718222 1.418134 2.488357 4.939530 0.000000 4.625474 3.725019 4.651564 6.417565 2.946589 1.419413 2.585707 4.401538 2.452756 0.000000 1.823181 4.233769 7.140802 8.553212 4.886535 2.432228 3.785155 6.209199 1.403270 2.802298 0.000000 4.102199 4.881952 5.918743 7.795775 4.351768 2.453555 3.865660 5.809996 2.829078 1.412004 2.424567 0.000000 2.789717 5.102975 7.068106 8.779601 5.170589 2.843955 4.351142 6.602681 2.462317 2.454415 1.409625 1.413527 0.000000 8.970845 4.269460 1.406806 1.245330 2.486280 4.943414 3.776576 1.516760 6.193981 5.177072 7.361202 6.552960 7.543983 0.000000 7.778596 2.734961 3.159246 2.769784 2.127630 4.187709 2.764997 1.108336 5.097682 4.973387 6.424012 6.341438 6.980594 2.139467 0.000000 7.942268 2.771596 3.176250 2.756988 2.125902 4.184700 2.774948 1.107442 5.205140 4.849103 6.508049 6.243635 6.976661 2.139222 1.757552 0.000000 6.730160 3.240165 2.140241 3.820732 1.020584 2.665362 2.116032 2.133299 4.040412 2.634168 5.005495 3.989341 5.016063 2.575602 2.865911 2.895172 0.000000 2.950499 2.468681 6.567681 7.432486 3.997007 2.166618 2.642369 4.984926 1.093994 3.435644 2.192202 3.922794 3.461726 6.373368 4.957822 5.150005 4.540804 0.000000 5.720574 4.092292 3.826380 5.768301 2.679742 2.197409 2.848291 4.047893 3.454637 1.095891 3.897527 2.162732 3.435532 4.541741 4.782265 4.540347 2.066771 4.350534 0.000000 4.960353 5.852703 6.185790 8.233700 5.024656 3.446237 4.758595 6.458856 3.923905 2.177670 3.417419 1.094886 2.170771 7.005016 7.076511 6.920937 4.482725 5.017566 2.485951 0.000000 2.917605 6.168302 8.043759 9.829111 6.245815 3.937619 5.444365 7.685495 3.449090 3.450194 2.179886 2.188419 1.093718 8.588696 8.064434 8.061262 6.038144 4.363235 4.341363 2.513795 0.000000 9.802131 5.814226 0.994516 2.417933 3.615177 5.755894 4.992874 3.292080 7.126292 5.501348 8.062981 6.701387 7.908949 1.979757 3.945660 3.961939 3.091114 7.554858 4.601809 6.856429 8.847436 0.000000 C9H8ClNO3 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 0 205.55419999999992 AuxInfo=1/0/N:12,10,13,9,8,6,11,14,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22ClO1OO1NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s5;s6;s6;s1s9;s10;s11s12;s3s4s8;s8;s8;s5;s9;s10;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.7150163 0.2222113 0.1983870 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= 27812 LenC2= 4768 LenP2D= 16023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.59D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 155 155 155 155 155 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1087.09267351077 -1086.69720275732 0.395470753452 -1087.23499138201 -0.537788624690 -1087.32146720452 -0.086475822515 -1087.38981386326 -0.068346658736 -1087.40203861927 -0.012224756008 -1087.40514469541 -0.003106076139 -1087.40533873911 -0.000194043704 -1087.40539152030 -0.000052781189 -1087.40539657825 -0.000005057949 -1087.40541184408 -0.000015265836 -1087.40541150926 0.000000334827 -1087.40541206709 -0.000000557833 -1087.40541212353 -0.000000056439 -1087.40541217359 -0.000000050059 -1087.40541217748 -0.000000003898 -1087.40541217772 -0.000000000233 -1087.40541217774 -0.000000000020 -1087.40541217773 0.000000000008 -1087.40541218 19 1.083220391392e+03 -4.340070035119e+03 1.279148589683e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885041. IVT= 101846 IEndB= 101846 NGot= 2818572288 MDV= 2726933228 LenX= 2726933228 LenY= 2726905891 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789927. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.69D-15 1.45D-09 XBig12= 3.26D+02 1.05D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.69D-15 1.45D-09 XBig12= 1.11D+02 3.25D+00. 66 vectors produced by pass 2 Test12= 8.69D-15 1.45D-09 XBig12= 5.54D-01 1.55D-01. 66 vectors produced by pass 3 Test12= 8.69D-15 1.45D-09 XBig12= 6.41D-04 2.61D-03. 59 vectors produced by pass 4 Test12= 8.69D-15 1.45D-09 XBig12= 1.02D-07 2.84D-05. 13 vectors produced by pass 5 Test12= 8.69D-15 1.45D-09 XBig12= 1.15D-11 4.70D-07. 2 vectors produced by pass 6 Test12= 8.69D-15 1.45D-09 XBig12= 2.23D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 338 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.846 1.491 128.327 4.112 0.807 53.728 313.539 5.462 280.551 11.560 0.404 80.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT645.600S 2017-04-15T00:53:48.000+02:00 -100.70878 -18.84307 -18.79464 -18.74392 -14.04441 -10.06941 -10.01583 -9.97988 -9.97342 -9.94406 -9.93642 -9.93607 -9.93525 -9.93027 -9.18779 -7.01360 -6.99985 -6.99940 -1.04661 -0.96787 -0.95939 -0.86394 -0.82194 -0.77454 -0.72310 -0.70117 -0.68161 -0.60410 -0.59117 -0.56502 -0.54677 -0.51245 -0.47979 -0.45900 -0.44987 -0.43884 -0.42894 -0.41889 -0.40793 -0.39946 -0.39586 -0.37154 -0.36990 -0.36464 -0.34484 -0.34156 -0.33058 -0.30653 -0.29766 -0.27450 -0.26280 -0.25023 -0.23728 -0.23131 -0.21715 -0.08945 -0.07739 -0.06133 -0.02133 -0.00295 0.00745 0.05448 0.08262 0.08566 0.09753 0.10943 0.11942 0.12807 0.14595 0.15032 0.17001 0.17831 0.18193 0.19727 0.20639 0.22319 0.23576 0.23840 0.25312 0.25817 0.27439 0.27918 0.28441 0.29640 0.31906 0.32114 0.32859 0.33746 0.34775 0.35711 0.35914 0.36612 0.37805 0.38528 0.39833 0.39875 0.42955 0.44120 0.45735 0.45888 0.46579 0.47272 0.49145 0.51473 0.52337 0.54442 0.56901 0.57488 0.59805 0.60401 0.61673 0.63295 0.64885 0.67271 0.68415 0.68865 0.73455 0.75022 0.76741 0.77341 0.78349 0.80517 0.80932 0.84518 0.86513 0.88427 0.90168 0.91277 0.92875 0.96215 1.00173 1.01759 1.05165 1.05439 1.10159 1.10863 1.11911 1.19002 1.23969 1.28964 1.30513 1.42269 1.43384 1.55411 1.64773 1.68820 5.86973 5.90213 5.90441 8.80463 22.24897 22.36304 22.47540 22.51977 22.55238 22.58427 22.63902 22.66798 22.75561 31.48677 41.41361 41.49938 41.55317 217.70664 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 Cl O O O N C C C C C C C C C H H H H H H H H -0.051040 -0.279871 -0.453107 -0.211245 -0.420505 0.286211 0.197579 -0.386473 -0.320154 -0.357691 -0.092526 -0.219688 -0.218518 0.181973 0.284314 0.284116 0.362860 0.301683 0.217974 0.236336 0.261589 0.396182 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O O N C C C C C C C C C -0.051040 -0.279871 -0.056925 -0.211245 -0.057645 0.286211 0.197579 0.181957 -0.018472 -0.139716 -0.092526 0.016648 0.043071 0.181973 0.00000 5.41240914e-01 2.16244370e+00 -1.93106738e-01 1.86845743e+02 1.49069872e+00 1.28327253e+02 4.11211902e+00 8.07406664e-01 5.37275362e+01 -5.3964 -1.1389 -0.0014 -0.0013 -0.0004 2.7011 16.1257 36.0014 54.2113 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 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1.7920 1.2134 2.2764 7.1486 7.9111 6.5693 9.2300 1.0610 1.0983 1.0877 1.0926 1.0927 1.0981 1.0645 1.0779 0.0012 0.0054 0.0117 0.0208 0.0256 0.1497 0.0928 0.0976 0.2775 0.3127 0.4848 0.9052 0.4175 0.5555 0.2881 0.6308 0.7495 0.7776 0.2419 1.7095 0.3617 0.8281 2.2224 0.8111 0.6483 2.1567 2.6053 0.6721 0.7427 0.7927 1.0961 3.3002 2.1958 1.2847 1.9883 1.1407 2.4825 0.9393 0.9365 1.5377 1.3594 2.3294 1.7615 10.7942 3.2620 2.2317 1.5222 2.9982 10.2869 11.8846 9.9591 15.4926 5.5881 5.9329 6.2849 6.4045 6.4719 6.5283 7.8184 8.0794 0.2099 6.3312 1.2339 1.2162 0.2924 2.1868 0.5170 3.0684 7.3097 0.2577 4.9936 8.6229 2.4342 10.5464 60.1378 5.9928 45.2713 18.2200 31.9792 4.2427 178.1167 11.2898 42.6470 80.4443 26.9686 19.1264 49.1546 0.7531 15.4707 0.0321 1.0717 1.5216 14.2570 191.2874 27.4575 23.5481 7.6070 0.8077 0.0233 70.8658 3.8939 51.8911 34.0286 0.2582 7.2221 109.6468 59.8608 412.2075 134.4179 49.5409 4.9290 277.7065 25.3099 4.1418 9.5884 11.1021 3.1277 8.3365 34.7466 54.9470 17 8 8 8 7 6 6 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