Gaussian 09 GINC-KIMIK2068 CBGUSER 000024045 EM64L-G09RevD.01 29-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 185.56609999999995 0 1 AuxInfo=1/0/N:5,6,9,10,11,12,4,8,13,7,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25ClO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s4;s2s3;s7;s8;s8;s9;s10;s1s11s12;s4;s3;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18251.inp" -scrdir="/scratch/" chk=000024045.chk nprocshared=4 mem=3GB #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 000024045 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 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 7 4 7 15 5 6 14 16 17 18 19 20 21 8 9 10 11 22 12 23 13 24 13 25 1.7205 1.2282 1.4469 1.3848 1.0147 1.5229 1.5232 1.0962 1.095 1.0959 1.0956 1.0956 1.095 1.0959 1.4857 1.3793 1.3795 1.395 1.0859 1.395 1.085 1.3949 1.087 1.395 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 3 3 5 5 6 4 4 4 16 16 17 4 4 4 19 19 20 2 2 3 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 1 1 11 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 15 15 5 6 14 6 14 14 16 17 18 17 18 18 19 20 21 20 21 21 3 8 8 9 10 10 11 22 22 12 23 23 13 24 24 13 25 25 11 12 12 122.3549 116.7861 120.4017 109.2447 109.5092 108.7278 111.3699 109.0376 108.9075 110.8547 111.4806 110.7686 108.0821 108.0028 107.5048 111.0159 110.8539 111.3525 107.8976 107.4376 108.1302 124.9567 119.2419 115.7914 118.8577 118.8764 122.2658 118.8655 122.0488 119.085 118.8693 123.3979 117.6971 120.0081 119.2008 120.7911 120.0003 119.2252 120.7729 120.0114 119.9975 119.9911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 15 15 15 4 4 15 15 3 3 3 6 6 6 14 14 14 3 3 3 5 5 5 14 14 14 2 2 3 3 7 7 10 10 7 7 9 9 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 25 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 6 14 5 6 14 2 8 2 8 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 10 9 10 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 1 12 1 12 1 11 1 11 -148.9032 88.8781 -30.0107 38.8347 -83.3841 157.7271 -0.0081 -178.842 171.9814 -6.8525 178.6538 -60.8922 58.7735 -60.2522 60.2018 179.8675 59.9542 -179.5918 -59.9261 -59.8558 -179.7663 59.8055 179.2049 59.2945 -61.1337 58.9218 -60.9887 178.5832 -25.8244 154.0865 153.0803 -27.0088 179.9174 -0.401 0.0097 179.6913 -179.9127 -2.14 -0.005 177.7677 -0.0102 179.9175 -179.7014 0.2262 0.001 179.545 -177.899 1.6451 179.9575 0.0064 0.031 -179.9201 -179.9529 -0.0018 0.5103 -179.5386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5122 LenP2D= 17243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.89D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00284 0.00461 0.00465 0.01406 0.01868 0.01958 0.02153 0.02156 0.02160 0.02171 0.02200 0.02244 0.02285 0.02376 0.04043 0.04627 0.04770 0.05525 0.05625 0.05703 0.05724 0.06244 0.13765 0.15406 0.15935 0.15978 0.15998 0.16000 0.16001 0.16004 0.16012 0.16067 0.16440 0.17003 0.17833 0.18953 0.21963 0.22060 0.23457 0.24567 0.24993 0.25030 0.27580 0.29828 0.30137 0.30998 0.34132 0.34144 0.34168 0.34175 0.34235 0.34243 0.34365 0.35131 0.35156 0.35243 0.35332 0.36701 0.39240 0.42518 0.43539 0.45668 0.46444 0.47014 0.47970 0.49280 0.51685 0.87513 RFO step: Lambda=-9.53650769D-09. 1 2 0.00133314 0.00000077 0.00000047 0.00000016 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 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 3.44357 2.40777 2.80162 2.61549 1.93023 2.91264 2.92407 2.08891 2.08624 2.09388 2.08739 2.08440 2.08893 2.09060 2.85335 2.67995 2.68218 2.66386 2.06843 2.66849 2.07148 2.66328 2.06672 2.66158 2.06661 2.12835 2.05351 2.09232 1.90925 1.93772 1.84633 1.96159 1.91877 1.88653 1.92158 1.94105 1.94184 1.87405 1.88867 1.89455 1.92118 1.92619 1.93767 1.88987 1.89932 1.88852 2.12705 2.11860 2.03754 2.04663 2.15948 2.07673 2.11141 2.06110 2.11064 2.10822 2.11267 2.06156 2.07041 2.11042 2.10235 2.07147 2.10995 2.10171 2.07987 2.07536 2.12792 -2.66260 1.44582 -0.59662 0.62309 -1.55168 2.68906 -0.01093 3.13237 2.98344 -0.15644 3.10532 -1.10283 1.01153 -1.01708 1.05795 -3.11087 1.08505 -3.12310 -1.00875 -0.99411 -3.07917 1.11007 -3.13897 1.05916 -1.03479 1.02358 -1.06148 3.12776 -0.32464 2.78819 2.81524 -0.35510 3.13568 0.00414 0.02143 -3.11011 -3.13014 -0.03063 -0.01777 3.08174 -0.00826 3.13580 3.12300 -0.01612 0.00111 3.13134 -3.09961 0.03063 -3.14098 -0.00909 -0.00184 3.13005 -3.13865 0.01262 0.01424 -3.11767 0.00003 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 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 -0.00001 -0.00001 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00004 0.00004 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 0.00009 -0.00003 -0.00001 0.00007 -0.00001 0.00009 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00014 0.00006 -0.00005 0.00003 0.00010 -0.00001 -0.00005 -0.00001 0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00007 0.00003 0.00006 0.00001 -0.00006 -0.00003 -0.00002 0.00001 0.00008 -0.00008 0.00004 -0.00014 0.00010 -0.00006 0.00009 -0.00003 -0.00004 -0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00006 0.00002 0.00004 -0.00007 -0.00001 0.00008 -0.00131 -0.00128 -0.00134 -0.00029 -0.00026 -0.00032 0.00039 0.00037 -0.00066 -0.00068 0.00023 0.00027 0.00021 0.00022 0.00026 0.00021 0.00017 0.00021 0.00015 0.00014 0.00015 0.00013 0.00019 0.00021 0.00019 0.00027 0.00029 0.00027 -0.00074 -0.00077 -0.00072 -0.00075 0.00002 0.00002 0.00005 0.00005 -0.00001 -0.00013 -0.00005 -0.00016 -0.00004 0.00001 -0.00003 0.00001 0.00003 0.00002 0.00014 0.00013 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00009 -0.00001 0.00000 -0.00005 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00004 0.00000 -0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00033 -0.00037 -0.00035 0.00013 0.00008 0.00011 0.00018 0.00013 -0.00027 -0.00032 0.00005 0.00002 0.00002 0.00007 0.00005 0.00004 0.00011 0.00008 0.00008 0.00008 0.00010 0.00012 0.00006 0.00008 0.00010 0.00003 0.00004 0.00006 -0.00008 -0.00005 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00004 0.00003 0.00007 0.00005 0.00000 0.00004 -0.00001 -0.00005 -0.00002 -0.00010 -0.00006 -0.00003 -0.00008 0.00002 -0.00003 0.00004 0.00008 0.00000 0.00004 0.00019 -0.00007 0.00003 0.00005 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00008 -0.00003 -0.00002 0.00005 -0.00001 0.00006 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00005 -0.00011 -0.00003 -0.00006 0.00004 0.00005 0.00002 -0.00004 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00005 0.00004 0.00002 0.00002 -0.00006 0.00000 -0.00002 0.00005 0.00007 -0.00012 0.00006 -0.00015 0.00008 -0.00005 0.00011 -0.00006 -0.00004 -0.00004 0.00007 -0.00002 0.00001 0.00001 -0.00004 0.00000 0.00004 -0.00005 -0.00001 0.00006 -0.00164 -0.00165 -0.00169 -0.00017 -0.00018 -0.00022 0.00058 0.00051 -0.00093 -0.00100 0.00027 0.00029 0.00023 0.00029 0.00031 0.00025 0.00027 0.00029 0.00023 0.00022 0.00025 0.00025 0.00026 0.00029 0.00029 0.00030 0.00033 0.00033 -0.00082 -0.00082 -0.00075 -0.00075 0.00003 0.00003 0.00003 0.00003 -0.00002 -0.00009 -0.00002 -0.00009 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00004 0.00008 -0.00002 -0.00006 -0.00001 -0.00006 0.00003 0.00007 -0.00001 0.00004 3.44377 2.40770 2.80165 2.61555 1.93025 2.91262 2.92408 2.08890 2.08623 2.09389 2.08740 2.08441 2.08894 2.09061 2.85343 2.67992 2.68216 2.66391 2.06843 2.66855 2.07146 2.66327 2.06671 2.66156 2.06661 2.12830 2.05339 2.09230 1.90919 1.93775 1.84638 1.96161 1.91873 1.88652 1.92162 1.94105 1.94184 1.87404 1.88868 1.89450 1.92122 1.92621 1.93768 1.88982 1.89932 1.88851 2.12709 2.11867 2.03742 2.04669 2.15933 2.07681 2.11135 2.06121 2.11058 2.10818 2.11263 2.06163 2.07039 2.11043 2.10236 2.07143 2.10995 2.10175 2.07981 2.07536 2.12798 -2.66423 1.44418 -0.59831 0.62292 -1.55186 2.68885 -0.01036 3.13288 2.98251 -0.15744 3.10560 -1.10254 1.01176 -1.01679 1.05826 -3.11063 1.08532 -3.12282 -1.00852 -0.99389 -3.07891 1.11032 -3.13871 1.05945 -1.03450 1.02387 -1.06115 3.12808 -0.32546 2.78738 2.81449 -0.35585 3.13571 0.00417 0.02146 -3.11008 -3.13016 -0.03072 -0.01779 3.08165 -0.00824 3.13581 3.12301 -0.01612 0.00108 3.13135 -3.09957 0.03070 -3.14100 -0.00916 -0.00186 3.12999 -3.13863 0.01269 0.01423 -3.11763 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.005004 0.001333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.004489e-08 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 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 7 4 7 15 5 6 14 16 17 18 19 20 21 8 9 10 11 22 12 23 13 24 13 25 1.8223 1.2741 1.4826 1.3841 1.0214 1.5413 1.5474 1.1054 1.104 1.108 1.1046 1.103 1.1054 1.1063 1.5099 1.4182 1.4193 1.4097 1.0946 1.4121 1.0962 1.4093 1.0937 1.4084 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 3 3 3 5 5 6 4 4 4 16 16 17 4 4 4 19 19 20 2 2 3 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 1 1 11 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 15 15 15 4 4 15 15 3 3 3 6 6 6 14 14 14 3 3 3 5 5 5 14 14 14 2 2 3 3 7 7 10 10 7 7 9 9 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 6 14 5 6 14 2 8 2 8 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 10 9 10 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 1 12 1 12 1 11 1 -152.5555 82.8395 -34.1837 35.7002 -88.9048 154.072 -0.6265 179.4717 170.9386 -8.9632 177.9218 -63.1875 57.9563 -58.2744 60.6163 -178.24 62.1686 -178.9407 -57.797 -56.9582 -176.4233 63.6023 -179.8497 60.6852 -59.2892 58.6467 -60.8184 179.2072 -18.6007 159.7518 161.3016 -20.3459 179.6615 0.2372 1.2279 -178.1964 -179.3436 -1.7549 -1.0179 176.5708 -0.473 179.6683 178.9349 -0.9238 0.0633 179.4126 -177.5944 1.7549 -179.9649 -0.521 -0.1056 179.3384 -179.8316 0.7231 0.816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 185.56609999999995 AuxInfo=1/0/N:5,6,9,10,11,12,4,8,13,7,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25ClO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s4;s2s3;s7;s8;s8;s9;s10;s1s11s12;s4;s3;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.651201 0.000000 6.685082 2.318481 0.000000 8.128659 2.871016 1.446938 0.000000 8.826313 4.237218 2.421866 1.522899 0.000000 8.736204 3.489537 2.426034 1.523151 2.515885 0.000000 5.964731 1.228208 1.384846 2.481155 3.681376 3.261340 0.000000 4.479056 2.344882 2.432157 3.797925 4.787949 4.509730 1.485676 0.000000 3.999961 2.801291 3.644789 4.902697 6.049220 5.394884 2.467367 1.379340 0.000000 3.999799 3.536833 2.813682 4.243990 4.841978 5.104867 2.467737 1.379496 2.416029 0.000000 2.703147 4.179469 4.787148 6.138320 7.160466 6.640588 3.746560 2.388804 1.394991 2.789766 0.000000 2.702996 4.704273 4.189216 5.626224 6.174490 6.407260 3.746851 2.388975 2.789916 1.394981 2.416042 0.000000 1.720539 4.960878 5.005056 6.441233 7.213853 7.076244 4.244193 2.758518 2.416254 2.416186 1.394944 1.394986 0.000000 8.497836 2.551578 2.076983 1.096216 2.147092 2.145642 2.606663 4.053978 5.036402 4.682975 6.347671 6.071086 6.785331 0.000000 6.362344 3.208549 1.014726 2.108711 2.578467 2.899004 2.090392 2.589684 3.876554 2.503738 4.806497 3.787342 4.770943 2.954541 0.000000 9.902946 4.914973 3.379151 2.169244 1.095019 2.776406 4.556378 5.775770 6.985179 5.916791 8.154888 7.260731 8.274474 2.492657 3.631300 0.000000 8.699488 4.846016 2.704847 2.177750 1.095926 2.785828 4.082710 4.970776 6.258974 4.820844 7.253036 6.055809 7.166411 3.071464 2.452381 1.773435 0.000000 8.628787 4.371601 2.677420 2.168588 1.095582 3.471385 3.785401 4.759314 6.074190 4.652994 7.112372 5.944793 7.057610 2.491482 2.800128 1.772265 1.767384 0.000000 8.485506 3.040123 2.694754 2.171923 3.473265 1.095600 3.065232 4.281446 4.917816 5.126292 6.201443 6.368091 6.829589 2.487000 3.306968 3.778630 3.795516 4.315304 0.000000 9.821385 4.277238 3.382267 2.169405 2.768871 1.094952 4.219242 5.543850 6.415671 6.139522 7.693346 7.464659 8.152891 2.497549 3.868025 2.579073 3.133293 3.775937 1.771043 0.000000 8.589916 4.171890 2.699571 2.176392 2.791336 1.095946 3.682030 4.679490 5.589555 5.081770 6.705299 6.288333 7.008057 3.069271 2.789914 3.155080 2.613490 3.793916 1.766655 1.773935 0.000000 4.847393 2.566896 3.993842 5.044069 6.356551 5.368108 2.699600 2.161327 1.085889 3.406149 2.144264 3.875696 3.394000 5.027579 4.428371 7.190845 6.674235 6.474249 4.706381 6.315814 5.688656 0.000000 4.831263 3.879464 2.557542 3.864095 4.141608 4.875177 2.723327 2.174409 3.413687 1.085013 3.873746 2.128434 3.383099 4.399491 2.035178 5.231771 4.043551 3.849228 5.127617 5.843222 4.807369 4.325263 0.000000 2.866427 4.848718 5.735832 7.031686 8.138181 7.429849 4.612179 3.371413 2.146461 3.876733 1.087043 3.406453 2.163334 7.178588 5.815832 9.102842 8.257240 8.123640 6.875393 8.462383 7.517421 2.453189 4.960759 0.000000 2.865864 5.641638 4.830040 6.221183 6.539803 7.057288 4.612809 3.371781 3.876912 2.146752 3.406359 1.087088 2.163218 6.737943 4.266940 7.633261 6.305671 6.226649 7.144916 8.090947 6.847748 4.962735 2.430240 4.313631 0.000000 2.0368070 0.2752936 0.2539323 -9.93936 -9.92308 -9.92252 -9.92092 -9.91968 -9.91666 -9.89351 -9.88247 -9.19492 -7.02022 -7.00687 -7.00616 -0.96583 -0.85752 -0.83958 -0.78869 -0.72173 -0.70259 -0.68353 -0.63060 -0.58724 -0.57593 -0.54711 -0.53822 -0.49844 -0.44627 -0.44237 -0.43180 -0.40964 -0.40732 -0.39736 -0.38979 -0.37262 -0.36146 -0.35401 -0.35100 -0.34362 -0.33026 -0.32646 -0.31423 -0.30471 -0.29845 -0.27792 -0.24917 -0.22873 -0.21720 -0.20241 -0.06798 -0.05477 0.01288 0.01776 0.05609 0.08945 0.09730 0.10590 0.11304 0.11699 0.13706 0.14249 0.14761 0.14810 0.16637 0.16793 0.17071 0.18266 0.18661 0.19187 0.20558 0.21205 0.21608 0.25160 0.25475 0.26672 0.27214 0.28159 0.28579 0.29419 0.30151 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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 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|V -100.71375 -18.72960 -14.02131 -9.99554 -9.96875 -9.93936 -9.92308 -9.92252 -9.92092 -9.91968 -9.91666 -9.89351 -9.88247 -9.19492 -7.02022 -7.00687 -7.00616 -0.96583 -0.85752 -0.83958 -0.78869 -0.72173 -0.70259 -0.68353 -0.63060 -0.58724 -0.57593 -0.54711 -0.53822 -0.49844 -0.44627 -0.44237 -0.43180 -0.40964 -0.40732 -0.39736 -0.38979 -0.37262 -0.36146 -0.35401 -0.35100 -0.34362 -0.33026 -0.32646 -0.31423 -0.30471 -0.29845 -0.27792 -0.24917 -0.22873 -0.21720 -0.20241 -0.06798 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 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 0.74381 1.22405 0.97434 1.00992 1.08804 0.92291 1.78424 1.80271 1.80205 0.22816 0.22690 0.22757 0.69533 0.92791 0.91251 0.54377 0.92891 0.95536 1.13243 0.85927 0.96832 0.84473 1.31006 1.06211 1.03952 0.42986 0.24103 0.35967 1.15913 0.83114 0.82420 0.70389 0.96825 1.01364 1.14550 0.12130 0.18918 0.42526 1.17429 0.81422 0.73628 0.50990 0.76544 0.92240 0.93028 0.01417 0.06040 0.11573 1.17421 0.81429 0.72619 0.68649 0.92407 0.87915 0.92552 0.22799 0.14521 0.20987 1.17423 0.81429 0.72834 0.66871 0.92258 0.92667 0.87666 0.21068 0.21968 0.13511 1.17443 0.81399 0.79161 0.19574 0.91888 0.84971 0.76550 0.09849 0.07767 0.15746 1.17427 0.81382 0.75869 0.41399 0.92020 0.93572 0.79562 -0.06189 -0.26522 0.20420 1.17435 0.81398 0.75541 0.54284 0.92075 0.96370 0.75187 0.04806 0.18661 0.20732 1.17432 0.81399 0.75164 0.53583 0.93231 0.93972 0.77547 0.12362 0.08934 0.24042 1.17435 0.81405 0.75373 0.50594 0.93971 0.91854 0.77523 0.06800 0.02080 0.22876 1.17435 0.81404 0.75229 0.50404 0.91872 0.93901 0.77660 -0.02215 0.14331 0.21875 1.17437 0.81398 0.75626 0.59340 0.80670 0.96111 0.83369 -0.05127 0.03478 0.24282 0.51611 0.23016 0.50001 0.19811 0.51306 0.25953 0.51473 0.28495 0.51349 0.25054 0.51293 0.23411 0.51423 0.27212 0.51397 0.28781 0.51311 0.20534 0.52072 0.24041 0.51573 0.22561 0.51644 0.22847 1.5768 3.0703 -1.3235 3.6966 -82.5495 -82.0368 -87.0579 8.0605 -1.6946 3.3000 1.3319 1.8446 -3.1765 8.0605 -1.6946 3.3000 123.5546 -10.3249 12.4547 2.1751 -10.5927 4.5025 24.4965 -4.9718 -3.3102 -0.0546 -4582.2600 -609.7809 -229.5422 79.9854 1.1795 54.6014 10.4583 -9.3582 -6.8810 -859.1618 -825.7754 -148.6999 8.7176 -13.2023 16.2674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.56609999999995 AuxInfo=1/0/N:5,6,9,10,11,12,4,8,13,7,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25ClO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s4;s2s3;s7;s8;s8;s9;s10;s1s11s12;s4;s3;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.853473 0.000000 6.925814 2.324069 0.000000 8.398557 2.846721 1.482551 0.000000 9.150001 4.262385 2.467994 1.541302 0.000000 9.048972 3.385923 2.497635 1.547351 2.566489 0.000000 6.145152 1.274136 1.384060 2.506990 3.736070 3.273433 0.000000 4.637077 2.430479 2.465006 3.860586 4.873032 4.592252 1.509926 0.000000 4.103437 2.853648 3.716219 4.988678 6.161009 5.509095 2.500576 1.418169 0.000000 4.103126 3.709035 2.952364 4.423152 5.051290 5.304261 2.583489 1.419347 2.444732 0.000000 2.794671 4.255578 4.906590 6.271305 7.331872 6.807251 3.813885 2.460910 1.409656 2.831821 0.000000 2.790313 4.875971 4.353982 5.829988 6.421982 6.644087 3.870279 2.461838 2.829730 1.412104 2.463550 0.000000 1.822261 5.069188 5.136408 6.599396 7.418656 7.271661 4.323099 2.814824 2.424246 2.426342 1.409345 1.408447 0.000000 8.674217 2.500980 2.076437 1.105401 2.181617 2.162967 2.602350 4.064707 5.045564 4.811438 6.389852 6.206602 6.858295 0.000000 6.638029 3.229653 1.021432 2.155719 2.624712 3.027172 2.089878 2.619246 3.973767 2.620317 4.964447 3.958410 4.932291 2.962586 0.000000 10.224122 4.917367 3.427907 2.182628 1.103992 2.803992 4.606714 5.859034 7.087597 6.130162 8.315213 7.511276 8.475091 2.535298 3.689743 0.000000 9.090602 4.875170 2.765184 2.199839 1.108033 2.841300 4.144106 5.080243 6.412445 5.053640 7.481370 6.348248 7.429509 3.109952 2.529301 1.782451 0.000000 8.942026 4.451929 2.722582 2.197811 1.104601 3.529586 3.865329 4.850580 6.181065 4.866833 7.276168 6.190716 7.256864 2.525070 2.819199 1.789196 1.796278 0.000000 8.723584 2.869278 2.732374 2.186931 3.517473 1.103016 3.030334 4.317994 4.985352 5.264369 6.308903 6.536086 6.957195 2.488756 3.401786 3.812836 3.844838 4.362915 0.000000 10.130171 4.151414 3.452876 2.192395 2.829249 1.105415 4.227121 5.619347 6.510523 6.344831 7.841588 7.706268 8.341823 2.508563 4.001460 2.615936 3.209718 3.832731 1.789846 0.000000 9.002417 4.111006 2.800266 2.201418 2.828711 1.106298 3.728080 4.816048 5.781026 5.329272 6.965685 6.595947 7.294023 3.093990 2.967108 3.157308 2.654076 3.850690 1.796656 1.791631 0.000000 4.978701 2.497810 3.990974 5.040190 6.375944 5.394422 2.652132 2.161295 1.094568 3.426702 2.184348 3.923887 3.426889 4.940288 4.468339 7.193848 6.740561 6.487622 4.698858 6.312147 5.800112 0.000000 4.947605 4.066457 2.694199 4.058607 4.371750 5.080384 2.840998 2.195677 3.447625 1.096178 3.927051 2.157475 3.410770 4.562479 2.113454 5.471624 4.281830 4.095486 5.269987 6.067126 5.038692 4.342076 0.000000 2.924594 4.915736 5.862001 7.165816 8.309033 7.601717 4.683815 3.455198 2.183460 3.925428 1.093659 3.450691 2.178275 7.214598 5.987830 9.259113 8.490842 8.282332 6.992420 8.609893 7.791257 2.534246 5.020468 0.000000 2.916974 5.844151 5.034104 6.475763 6.852894 7.345378 4.764796 3.456387 3.923175 2.185341 3.450455 1.093605 2.177028 6.925911 4.475736 7.955143 6.668295 6.541054 7.354425 8.393979 7.205357 5.017276 2.490530 4.347573 0.000000 2.0815014 0.2586111 0.2386171 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5098 LenP2D= 17047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.87D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -977.216203365638 -977.072680072705 0.143523292933 -977.354617577498 -0.281937504793 -977.415734211318 -0.061116633820 -977.523283420122 -0.107549208804 -977.535156992093 -0.011873571971 -977.537482019524 -0.002325027431 -977.537844094365 -0.000362074841 -977.537867255233 -0.000023160869 -977.537854916254 0.000012338980 -977.537853860395 0.000001055859 -977.537855246964 -0.000001386569 -977.537855309988 -0.000000063024 -977.537855390488 -0.000000080500 -977.537855394196 -0.000000003708 -977.537855394259 -0.000000000063 -977.537855394278 -0.000000000019 -977.537855394256 0.000000000022 -977.537855394 18 9.746117239189e+02 -3.964048430252e+03 1.179102847412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.20357952e-01 1.20793727e+00 -5.20723286e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.044158877 0.010120247 -0.004712975 0.029066963 -0.053723440 0.019339089 -0.010003885 -0.004310695 0.007500049 0.010590199 0.001403974 -0.001722587 0.002216605 0.004173647 0.005798372 0.005196067 -0.007406581 -0.006295887 -0.015986468 0.038240509 -0.017343468 0.036715985 0.003388389 0.000247877 -0.017423729 -0.014337954 -0.003529979 -0.017998356 0.019327260 0.000060260 -0.007087132 -0.013102294 -0.002194390 -0.003230844 0.016410797 0.001746617 0.028296800 -0.005671439 0.002739849 -0.002308199 -0.004783355 0.003963820 -0.003355322 0.002658679 -0.002595461 0.005654329 -0.000125024 -0.000351561 -0.000336358 0.004728147 -0.006560922 -0.001486555 0.002171667 0.005989042 -0.002334163 -0.005130200 0.000109744 0.007029725 -0.001048027 -0.000481358 -0.000933983 0.005458902 -0.004483810 0.006002609 -0.003162719 0.001546399 0.005488419 0.002663526 0.002124501 -0.005308168 -0.002332300 -0.001137544 -0.004305661 0.004388285 0.000244321 0.053723440 0.013217224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -977.553945352316 -977.554013218993 -0.000067866677 -977.554012148837 0.000001070155 -977.554001675792 0.000010473045 -977.554001569111 0.000000106681 -977.554001664348 -0.000000095238 -977.554001895142 -0.000000230794 -977.554001910182 -0.000000015040 -977.554001910509 -0.000000000327 -977.554001910619 -0.000000000111 -977.554001910621 -0.000000000002 -977.554001911 11 9.736377168336e+02 -3.927625385284e+03 1.161505840825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 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 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 V -100.710335 -18.732284 -14.029204 -10.004221 -9.979326 -9.946919 -9.935205 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-0.37566 -0.37033 -0.80828 0.24874 0.06860 0.00839 -0.19980 0.62560 0.44653 0.26102 -1.72686 0.88518 -1.80716 -0.42768 0.03568 -0.51067 -0.16957 0.14280 -0.50857 -1.02761 -1.56768 -0.58870 -1.33994 -1.78118 0.00743 2.28778 2.25559 -1.00552 -0.02098 -0.00147 0.09393 -0.03190 -0.23903 -0.05679 0.06288 -0.00142 -0.13404 -0.08089 0.00332 -0.00919 0.02905 -0.01483 0.09337 0.00289 0.01316 -0.04884 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 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 0.74383 1.22402 0.97461 1.01037 1.08854 0.92846 1.78254 1.80271 1.80226 0.22884 0.22726 0.22788 0.66657 0.92343 0.91125 0.57588 0.95545 0.97638 1.13252 0.85920 0.97106 0.86502 1.29263 1.04455 1.03916 0.43905 0.25554 0.38490 1.15918 0.83111 0.82471 0.72245 0.96034 0.99575 1.14815 0.13273 0.17200 0.44995 1.17438 0.81422 0.73593 0.53093 0.74156 0.91538 0.92283 0.01344 0.05671 0.11346 1.17425 0.81432 0.72431 0.70024 0.91670 0.87378 0.91951 0.22385 0.15081 0.21142 1.17426 0.81433 0.72675 0.68269 0.91570 0.92172 0.86846 0.20793 0.21692 0.14026 1.17452 0.81403 0.78908 0.23588 0.90287 0.84237 0.74992 0.08209 0.06672 0.17135 1.17436 0.81390 0.75382 0.47143 0.90077 0.91660 0.78567 -0.06262 -0.25490 0.22150 1.17441 0.81400 0.75652 0.56321 0.91229 0.95666 0.73469 0.03616 0.17943 0.21519 1.17439 0.81403 0.75166 0.55548 0.91982 0.92571 0.76485 0.10722 0.08552 0.24551 1.17438 0.81409 0.75369 0.52673 0.93228 0.91493 0.77048 0.06237 0.03221 0.23142 1.17438 0.81409 0.75310 0.51898 0.90805 0.93496 0.77457 -0.00923 0.12720 0.22593 1.17453 0.81398 0.75499 0.63051 0.75663 0.95068 0.81826 -0.03842 -0.01204 0.24506 0.51203 0.24084 0.49751 0.20477 0.50918 0.26422 0.50968 0.28978 0.50964 0.25721 0.50883 0.23414 0.50973 0.27854 0.50976 0.29321 0.50812 0.21036 0.51628 0.26106 0.51090 0.22920 0.51135 0.23144 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 Cl O N C C C C C C C C C C H H H H H H H H H H H H -0.050284 -0.283628 -0.396365 -0.018837 -0.709181 -0.669025 0.171167 0.279477 -0.342570 -0.344199 -0.212571 -0.222016 -0.094195 0.247132 0.297715 0.226595 0.200541 0.233151 0.257036 0.211737 0.197021 0.281525 0.222659 0.259903 0.257213 0.00000 7.72098020e-01 1.28909075e+00 -3.81674898e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9625 3.2765 -0.9701 3.9406 -84.1681 -81.8855 -87.2990 8.4685 -1.4839 2.4201 0.2828 2.5654 -2.8482 8.4685 -1.4839 2.4201 151.5232 -6.5152 14.3983 4.0266 -9.6019 5.5304 29.7454 -5.6553 -0.9029 -0.6623 -4966.4197 -613.9891 -214.1510 80.4899 23.0289 49.7633 -4.6902 16.1810 -18.5455 -907.9096 -882.2198 -145.5472 3.6804 -4.5719 13.4723 0 -977.5540019 5.23E-9 1.379E-5 0.2102328,1.9073079,-2.1175408,6.2961467,-1.1032494,1.7992845 C01[X(C10H12Cl1N1O1)] 0.772098 1.2890907 -0.3816749 @ -0.000025879 0.000005737 -0.000004414 -0.000010977 0.000032360 -0.000005947 -0.000006327 0.000025047 0.000041844 0.000004104 -0.000008758 -0.000012873 0.000004187 -0.000006028 0.000002882 -0.000001831 -0.000000976 0.000008881 0.000025710 -0.000062102 0.000000170 -0.000036021 0.000010355 -0.000000145 0.000026021 -0.000001674 0.000001610 0.000026812 0.000003505 -0.000000613 -0.000014574 0.000001416 -0.000000594 -0.000020070 0.000000255 -0.000001719 0.000030286 0.000001665 -0.000001622 -0.000000979 0.000005716 0.000001712 0.000004714 -0.000000778 -0.000018977 -0.000000792 0.000000858 -0.000002149 -0.000000881 0.000002603 -0.000000085 -0.000001274 0.000002335 -0.000001531 0.000001314 -0.000005172 -0.000001015 0.000000111 -0.000005935 0.000000571 0.000003066 -0.000002377 -0.000001758 -0.000007653 -0.000000139 0.000000450 -0.000000611 -0.000002028 -0.000002075 -0.000000784 0.000000943 0.000001338 0.000002327 0.000003171 -0.000003939 185.56609999999995 AuxInfo=1/0/N:5,6,9,10,11,12,4,8,13,7,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25ClO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s4;s2s3;s7;s8;s8;s9;s10;s1s11s12;s4;s3;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000024045 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 185.56609999999995 0 1 AuxInfo=1/0/N:5,6,9,10,11,12,4,8,13,7,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25ClO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s4;s2s3;s7;s8;s8;s9;s10;s1s11s12;s4;s3;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15100.inp" -scrdir="/scratch/" chk=000024045-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000024045 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 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000177 0.000039 0.024350 0.007740 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.299958e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 814.9278315540 162 372 162 52 52 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 25 25 25 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 0 185.56609999999995 AuxInfo=1/0/N:5,6,9,10,11,12,4,8,13,7,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25ClO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s4;s2s3;s7;s8;s8;s9;s10;s1s11s12;s4;s3;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.853473 0.000000 6.925815 2.324069 0.000000 8.398557 2.846721 1.482551 0.000000 9.150001 4.262384 2.467993 1.541301 0.000000 9.048972 3.385923 2.497635 1.547351 2.566489 0.000000 6.145151 1.274135 1.384061 2.506991 3.736070 3.273433 0.000000 4.637077 2.430480 2.465007 3.860587 4.873032 4.592253 1.509926 0.000000 4.103437 2.853649 3.716219 4.988678 6.161009 5.509095 2.500575 1.418169 0.000000 4.103126 3.709035 2.952365 4.423152 5.051290 5.304261 2.583489 1.419348 2.444732 0.000000 2.794671 4.255578 4.906591 6.271305 7.331871 6.807251 3.813885 2.460910 1.409656 2.831822 0.000000 2.790313 4.875972 4.353982 5.829988 6.421981 6.644087 3.870279 2.461838 2.829729 1.412103 2.463550 0.000000 1.822261 5.069188 5.136408 6.599395 7.418655 7.271660 4.323099 2.814823 2.424246 2.426342 1.409345 1.408447 0.000000 8.674217 2.500979 2.076437 1.105401 2.181617 2.162967 2.602351 4.064707 5.045563 4.811438 6.389852 6.206602 6.858295 0.000000 6.638029 3.229653 1.021432 2.155719 2.624712 3.027172 2.089878 2.619246 3.973766 2.620317 4.964447 3.958410 4.932290 2.962586 0.000000 10.224122 4.917366 3.427906 2.182628 1.103992 2.803991 4.606714 5.859035 7.087597 6.130161 8.315213 7.511275 8.475091 2.535297 3.689743 0.000000 9.090603 4.875169 2.765184 2.199839 1.108032 2.841300 4.144106 5.080244 6.412444 5.053640 7.481370 6.348248 7.429509 3.109952 2.529301 1.782451 0.000000 8.942025 4.451929 2.722581 2.197810 1.104601 3.529587 3.865329 4.850581 6.181064 4.866833 7.276168 6.190715 7.256863 2.525070 2.819200 1.789196 1.796279 0.000000 8.723584 2.869277 2.732374 2.186932 3.517473 1.103016 3.030334 4.317994 4.985352 5.264370 6.308903 6.536086 6.957195 2.488755 3.401786 3.812836 3.844838 4.362915 0.000000 10.130172 4.151414 3.452876 2.192396 2.829249 1.105416 4.227121 5.619348 6.510523 6.344831 7.841588 7.706268 8.341822 2.508563 4.001460 2.615936 3.209719 3.832732 1.789846 0.000000 9.002417 4.111006 2.800265 2.201418 2.828710 1.106298 3.728080 4.816048 5.781025 5.329272 6.965685 6.595946 7.294022 3.093989 2.967108 3.157308 2.654076 3.850691 1.796656 1.791631 0.000000 4.978701 2.497810 3.990974 5.040190 6.375943 5.394422 2.652131 2.161294 1.094568 3.426702 2.184348 3.923887 3.426888 4.940287 4.468339 7.193848 6.740561 6.487622 4.698858 6.312147 5.800111 0.000000 4.947605 4.066456 2.694198 4.058607 4.371750 5.080384 2.840998 2.195676 3.447624 1.096177 3.927051 2.157475 3.410770 4.562479 2.113454 5.471624 4.281830 4.095486 5.269987 6.067126 5.038692 4.342075 0.000000 2.924595 4.915736 5.862001 7.165816 8.309032 7.601717 4.683814 3.455197 2.183460 3.925429 1.093659 3.450692 2.178275 7.214597 5.987830 9.259112 8.490842 8.282332 6.992419 8.609893 7.791257 2.534246 5.020468 0.000000 2.916975 5.844151 5.034104 6.475763 6.852893 7.345378 4.764795 3.456387 3.923174 2.185341 3.450455 1.093605 2.177029 6.925911 4.475736 7.955142 6.668295 6.541053 7.354425 8.393980 7.205357 5.017275 2.490530 4.347573 0.000000 C10H12ClNO 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 0 185.56609999999995 AuxInfo=1/0/N:5,6,9,10,11,12,4,8,13,7,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25ClO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s4;s2s3;s7;s8;s8;s9;s10;s1s11s12;s4;s3;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.0815017 0.2586111 0.2386171 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= 5671 NPrTT= 28274 LenC2= 5098 LenP2D= 17047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.87D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -977.254789245458 -976.487424752113 0.767364493344 -977.194354184544 -0.706929432431 -977.490356028934 -0.296001844390 -977.532440392421 -0.042084363487 -977.550267271432 -0.017826879011 -977.553152048691 -0.002884777259 -977.553844962584 -0.000692913893 -977.553937706563 -0.000092743979 -977.553955534940 -0.000017828376 -977.553958412508 -0.000002877569 -977.554010378217 -0.000051965708 -977.554010464311 -0.000000086094 -977.554010552629 -0.000000088318 -977.554010648170 -0.000000095542 -977.554010664170 -0.000000016000 -977.554010665465 -0.000000001294 -977.554010665548 -0.000000000083 -977.554010665565 -0.000000000018 -977.554010666 19 9.736376499443e+02 -3.927625274512e+03 1.161505782348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338980. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.33D-15 1.28D-09 XBig12= 3.41D+02 1.22D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.33D-15 1.28D-09 XBig12= 8.94D+01 2.09D+00. 75 vectors produced by pass 2 Test12= 7.33D-15 1.28D-09 XBig12= 5.14D-01 1.68D-01. 75 vectors produced by pass 3 Test12= 7.33D-15 1.28D-09 XBig12= 5.53D-04 3.70D-03. 48 vectors produced by pass 4 Test12= 7.33D-15 1.28D-09 XBig12= 1.04D-07 3.23D-05. 6 vectors produced by pass 5 Test12= 7.33D-15 1.28D-09 XBig12= 6.94D-12 3.16D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.28D-09 XBig12= 1.68D-15 7.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 356 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.121 1.247 121.882 -3.649 -1.468 68.612 319.861 9.610 262.442 -14.032 -14.954 105.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT899.400S 2017-04-29T17:14:55.000+02:00 -100.71034 -18.73228 -14.02921 -10.00422 -9.97933 -9.94692 -9.93520 -9.93453 -9.93317 -9.92995 -9.92478 -9.89997 -9.88759 -9.18936 -7.01510 -7.00147 -7.00099 -0.94544 -0.84781 -0.81975 -0.77272 -0.71734 -0.70092 -0.68310 -0.62799 -0.58642 -0.57484 -0.54487 -0.53555 -0.49523 -0.44154 -0.43844 -0.42725 -0.41039 -0.40379 -0.39834 -0.38564 -0.36634 -0.35846 -0.35168 -0.34882 -0.34104 -0.32816 -0.32522 -0.31334 -0.30460 -0.29096 -0.27561 -0.25031 -0.23057 -0.21983 -0.20426 -0.08017 -0.06038 -0.02129 0.00270 0.04993 0.08344 0.08904 0.09796 0.10867 0.11363 0.12535 0.13861 0.14146 0.14585 0.15532 0.16238 0.16549 0.17246 0.18106 0.18601 0.19707 0.20775 0.21013 0.24169 0.24955 0.25793 0.26554 0.27044 0.28155 0.28914 0.29581 0.30812 0.31845 0.32718 0.33091 0.33259 0.34355 0.35294 0.36252 0.36753 0.37997 0.38622 0.39487 0.39833 0.40580 0.41296 0.42667 0.44770 0.45586 0.46338 0.48851 0.50436 0.51270 0.52775 0.58346 0.60320 0.60504 0.61731 0.62746 0.65913 0.68061 0.69479 0.72444 0.72929 0.76477 0.77824 0.80790 0.83859 0.85939 0.88791 0.90935 0.93137 0.94532 0.95671 0.96746 0.97669 1.02290 1.03684 1.03805 1.06514 1.08175 1.10851 1.11729 1.12085 1.16328 1.17548 1.22306 1.24764 1.27001 1.32629 1.43550 1.45964 1.70482 5.86762 5.89912 5.90222 8.79776 22.25556 22.47302 22.50219 22.55139 22.56373 22.62322 22.62925 22.64692 22.67927 22.75890 31.49829 41.56730 217.69919 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 Cl O N C C C C C C C C C C H H H H H H H H H H H H -0.050279 -0.283605 -0.396321 -0.018974 -0.709100 -0.669051 0.171094 0.279545 -0.342634 -0.344178 -0.212558 -0.222003 -0.094224 0.247165 0.297710 0.226580 0.200534 0.233137 0.257055 0.211754 0.197036 0.281553 0.222649 0.259900 0.257215 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O N C C C C C C C C C C -0.050279 -0.283605 -0.098611 0.228191 -0.048849 -0.003205 0.171094 0.279545 -0.061081 -0.121529 0.047342 0.035212 -0.094224 0.00000 7.53422446e-01 -1.27319406e+00 4.63442114e-01 1.99120644e+02 1.24679258e+00 1.21882199e+02 -3.64902444e+00 -1.46819473e+00 6.86116195e+01 -8.6208 -6.9310 -0.0034 -0.0030 -0.0023 6.1512 29.8632 43.3819 61.0465 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 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 29.8139 43.2949 61.0422 82.2263 121.7875 197.9359 211.1943 229.4359 247.0806 268.8638 296.0232 336.4296 398.9191 408.4110 437.0742 457.3604 487.4493 516.8371 529.7261 622.7396 676.8116 698.7046 741.5414 816.8072 824.0946 850.1759 858.0340 921.4002 938.3906 948.5490 955.0496 985.4941 999.5976 1072.2469 1104.1923 1114.6688 1140.2535 1158.6958 1182.4473 1185.9336 1259.4084 1294.1125 1314.1267 1354.5537 1368.7987 1377.4514 1391.4759 1396.0257 1456.8237 1464.1899 1468.1717 1477.7894 1486.5650 1494.8970 1564.2373 1595.7558 1600.8177 2973.7593 2980.7865 3027.6331 3067.6774 3080.0630 3092.0852 3098.3283 3129.5986 3156.5371 3170.3666 3176.0171 3547.4930 2.9792 4.8554 4.1423 5.6359 5.0957 3.7922 1.0286 4.8695 1.3279 4.3392 6.2136 3.0416 3.0656 2.8974 3.2900 3.1287 5.0058 3.6626 1.2537 6.9300 4.6651 7.2084 3.4607 3.8275 1.4975 1.6087 2.4064 1.2547 1.5674 1.4837 1.6987 1.3732 4.0385 2.8938 1.6162 1.9368 2.1552 2.1300 1.8013 1.3281 1.8728 1.2637 1.6698 1.2859 5.0264 1.2188 3.8902 1.2513 1.5204 1.1874 1.0522 1.2834 1.0532 1.8108 7.9217 6.2788 7.7301 1.0383 1.0364 1.0849 1.0977 1.0986 1.0998 1.1001 1.0894 1.0887 1.0954 1.0974 1.0770 0.0016 0.0054 0.0091 0.0225 0.0445 0.0875 0.0270 0.1510 0.0478 0.1848 0.3208 0.2028 0.2874 0.2847 0.3703 0.3856 0.7008 0.5764 0.2073 1.5834 1.2590 2.0734 1.1212 1.5045 0.5992 0.6851 1.0438 0.6276 0.8132 0.7865 0.9129 0.7858 2.3775 1.9602 1.1610 1.4178 1.6510 1.6849 1.4839 1.1005 1.7501 1.2469 1.6990 1.3901 5.5486 1.3625 4.4379 1.4368 1.9011 1.4998 1.3363 1.6513 1.3713 2.3841 11.4202 9.4201 11.6712 5.4100 5.4255 5.8591 6.0862 6.1406 6.1952 6.2218 6.2865 6.3913 6.4872 6.5217 7.9860 0.0292 1.5217 4.0820 3.7564 1.0371 7.8475 0.1558 2.2620 0.6128 4.7190 2.3563 1.0184 8.4620 0.3089 0.8127 3.9952 15.0768 14.7395 101.8953 0.8109 14.7325 8.0193 26.2212 19.6618 13.6196 26.4260 14.0252 2.4623 5.5450 3.4963 5.2913 3.4376 37.4135 46.2636 8.5643 11.1066 17.4207 3.6255 40.5679 32.8857 88.3944 1.5976 32.3807 12.2131 1.6959 24.8062 3.6142 34.1416 224.3442 50.8751 2.9225 17.8190 18.4482 119.2001 60.4083 87.9228 68.6397 23.6139 31.5337 0.5891 12.1437 66.4448 31.2786 27.7615 12.7570 0.1118 4.3646 2.2487 12.2777 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.00 0.01 0.02 -0.01 0.01 -0.01 -0.03 -0.04 -0.01 -0.04 -0.03 0.00 -0.08 0.20 -0.04 0.16 -0.12 0.00 -0.01 -0.02 0.00 0.00 -0.02 0.02 0.00 0.13 -0.01 0.00 -0.16 0.02 0.00 0.14 -0.01 0.00 -0.15 0.00 0.00 0.00 0.02 -0.17 -0.13 -0.02 -0.03 -0.04 0.00 -0.10 0.21 -0.03 0.05 0.30 0.03 -0.22 0.25 -0.05 0.18 -0.28 -0.04 0.15 -0.13 -0.05 0.29 -0.03 0.03 0.00 0.23 -0.02 0.01 -0.28 0.03 -0.01 0.26 -0.02 0.01 -0.26 0.03 -0.01 0.15 0.02 -0.02 -0.20 -0.02 0.02 -0.03 -0.01 0.03 0.12 0.02 0.06 0.04 -0.13 -0.11 0.26 0.00 0.01 -0.14 0.00 0.01 -0.15 0.01 0.01 -0.05 0.00 0.01 -0.20 0.02 0.00 0.03 0.01 0.01 -0.13 0.02 0.00 0.00 0.06 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