Gaussian 09 GINC-KIMIK2075 CBGUSER 000225835 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 185.56609999999995 0 1 AuxInfo=1/0/N:6,7,11,12,9,10,4,13,8,5,1,3,2/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:25ClO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s8;s8;s9;s10;s1s11s12;s4;s6;s6;s6;s7;s7;s7;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1871.inp" -scrdir="/scratch/" chk=000225835.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225835 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 4 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 5 5 8 21 5 6 7 14 15 16 17 18 19 20 9 10 11 22 12 23 13 24 13 25 1.7252 1.2126 1.4177 1.4292 1.0219 1.5375 1.528 1.5293 1.1184 1.0964 1.0955 1.1012 1.0968 1.0957 1.0998 1.4132 1.4083 1.3941 1.0875 1.3938 1.0972 1.3969 1.0904 1.3975 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 5 5 5 6 6 7 2 2 3 4 4 4 15 15 16 4 4 4 18 18 19 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 21 21 6 7 14 7 14 14 3 4 4 15 16 17 16 17 17 18 19 20 19 20 20 9 10 10 11 22 22 12 23 23 13 24 24 13 25 25 11 12 12 126.2685 118.4058 115.3161 108.5655 107.8507 110.7815 112.0978 108.4587 109.0996 122.001 124.4487 113.5475 111.7532 111.4324 111.2282 107.8311 106.8399 107.5236 111.0673 112.1536 111.4345 107.6007 106.9272 107.4033 117.3098 122.4382 120.2519 119.8169 120.8157 119.3674 119.7212 120.3383 119.9405 119.1084 120.4127 120.479 119.3224 120.2127 120.4648 119.0513 119.1694 121.7793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 21 21 5 5 21 21 6 6 7 7 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 3 3 10 10 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 5 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 4 2 4 9 10 9 10 2 3 2 3 2 3 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 1 12 1 12 1 11 1 11 -0.1386 179.2782 -178.9528 0.464 -179.2335 0.9027 -0.3874 179.7489 -38.1241 142.4757 83.5491 -95.8511 -157.1172 23.4826 -65.4064 173.8752 53.9086 175.5569 54.8386 -65.128 55.0374 -65.681 174.3524 -178.9072 60.648 -59.8013 -59.4507 -179.8955 59.6552 60.6965 -59.7484 179.8024 -179.8483 0.1223 0.0185 179.9891 179.8473 -0.1768 -0.0125 179.9634 -0.0151 179.9852 -179.9861 0.0142 0.0033 -179.9983 -179.9727 0.0257 -179.9913 0.0059 0.0085 -179.9943 179.9972 0.0 -0.0012 -179.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5094 LenP2D= 17112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.90D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00309 0.00390 0.01277 0.01375 0.01537 0.01776 0.01980 0.02050 0.02099 0.02115 0.02130 0.02145 0.02150 0.02171 0.03646 0.04333 0.04640 0.05397 0.05509 0.05526 0.05672 0.05718 0.14880 0.15442 0.15921 0.16000 0.16000 0.16002 0.16003 0.16014 0.16022 0.16037 0.16058 0.16246 0.17420 0.19692 0.22006 0.23002 0.23268 0.24987 0.25011 0.25065 0.27887 0.28550 0.29648 0.30019 0.31799 0.33510 0.33633 0.33730 0.34053 0.34124 0.34175 0.34285 0.34697 0.34793 0.35120 0.35868 0.40666 0.41334 0.42040 0.44025 0.44405 0.45402 0.46141 0.48698 0.52625 0.85489 RFO step: Lambda=-3.30069423D-08. 1 2 0.00094672 0.00000045 0.00000044 0.00000033 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 3.44931 2.39413 2.64218 2.69089 1.93266 2.91014 2.92964 2.92995 2.09805 2.08853 2.08806 2.08604 2.08797 2.08856 2.08598 2.68643 2.68633 2.66272 2.07374 2.66711 2.06204 2.66148 2.06650 2.65928 2.06702 2.24810 2.02012 2.01496 1.90659 1.90551 1.91744 1.93736 1.89831 1.89861 2.15545 2.12442 2.00332 1.95067 1.92430 1.91439 1.89030 1.88708 1.89586 1.92491 1.95035 1.91392 1.89037 1.89626 1.88682 2.05104 2.14620 2.08595 2.10774 2.09742 2.07803 2.08922 2.08370 2.11027 2.07350 2.10442 2.10526 2.09062 2.09303 2.09954 2.07909 2.08473 2.11936 -0.00233 3.13829 3.14146 -0.00110 3.13647 -0.00568 -0.00732 3.13371 -1.06091 2.08163 1.06061 -2.08004 3.14130 0.00065 -1.07894 3.10078 1.01378 3.10212 0.99865 -1.08834 1.01385 -1.08962 3.10658 -3.09572 1.08372 -1.00816 -0.99296 -3.09670 1.09461 1.09513 -1.00861 -3.10049 3.14092 -0.00112 -0.00013 3.14101 -3.14064 0.00061 0.00038 -3.14156 -0.00012 3.14132 -3.14127 0.00017 -0.00038 3.14074 3.14156 -0.00050 -3.14134 0.00012 0.00040 -3.14131 -3.14159 0.00013 0.00048 -3.14099 0.00003 0.00007 -0.00003 -0.00004 0.00001 -0.00005 0.00000 -0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00012 -0.00010 -0.00011 0.00001 -0.00002 0.00005 -0.00007 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00007 0.00000 -0.00005 0.00000 -0.00004 0.00001 -0.00007 0.00001 -0.00001 -0.00007 0.00008 -0.00009 0.00011 -0.00007 -0.00001 0.00002 0.00004 -0.00004 -0.00003 0.00006 -0.00003 -0.00007 -0.00005 0.00005 0.00004 0.00007 -0.00007 -0.00003 -0.00002 0.00004 0.00007 0.00001 0.00005 -0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00004 0.00000 0.00004 -0.00003 -0.00001 0.00004 -0.00004 -0.00003 0.00006 0.00019 0.00008 0.00012 0.00001 -0.00009 -0.00013 -0.00002 -0.00005 -0.00103 -0.00093 -0.00104 -0.00093 -0.00096 -0.00085 0.00045 0.00045 0.00044 0.00037 0.00038 0.00037 0.00032 0.00033 0.00031 0.00050 0.00052 0.00053 0.00045 0.00047 0.00048 0.00049 0.00051 0.00052 -0.00007 -0.00005 -0.00004 -0.00001 0.00007 0.00015 0.00003 0.00011 0.00002 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00009 -0.00006 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00004 0.00006 0.00002 -0.00001 -0.00002 0.00002 -0.00015 0.00004 -0.00008 0.00003 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00005 0.00001 0.00005 0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00009 -0.00001 0.00002 0.00006 0.00004 0.00006 -0.00003 -0.00003 -0.00003 0.00005 0.00004 -0.00001 -0.00008 0.00002 -0.00001 0.00011 0.00000 -0.00002 -0.00014 0.00005 -0.00004 0.00004 0.00000 0.00000 -0.00004 0.00004 0.00003 -0.00004 0.00001 -0.00004 0.00001 0.00003 -0.00007 -0.00001 0.00008 -0.00006 -0.00002 0.00008 0.00026 0.00050 0.00014 0.00038 0.00002 -0.00020 0.00013 -0.00008 -0.00017 -0.00041 -0.00021 -0.00045 -0.00023 -0.00047 0.00039 0.00038 0.00030 0.00050 0.00049 0.00041 0.00040 0.00040 0.00031 0.00033 0.00028 0.00015 0.00026 0.00022 0.00009 0.00038 0.00033 0.00020 -0.00028 -0.00018 -0.00007 0.00003 0.00019 0.00038 -0.00003 0.00016 0.00016 -0.00003 0.00006 -0.00013 0.00004 0.00014 -0.00016 -0.00006 -0.00020 -0.00016 -0.00001 0.00003 0.00010 0.00006 0.00000 -0.00004 0.00019 0.00015 -0.00011 -0.00013 0.00003 -0.00017 0.00009 -0.00015 0.00005 -0.00002 -0.00005 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00007 -0.00002 0.00001 -0.00007 0.00006 -0.00011 0.00002 -0.00008 0.00001 0.00008 0.00008 0.00002 -0.00005 0.00003 -0.00006 -0.00002 -0.00001 0.00004 -0.00004 0.00010 -0.00008 0.00008 -0.00001 0.00003 -0.00007 0.00006 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00000 -0.00008 0.00001 0.00007 -0.00010 -0.00002 0.00012 -0.00009 -0.00005 0.00014 0.00045 0.00058 0.00026 0.00039 -0.00007 -0.00033 0.00012 -0.00014 -0.00121 -0.00134 -0.00125 -0.00138 -0.00119 -0.00132 0.00084 0.00084 0.00074 0.00088 0.00088 0.00077 0.00073 0.00073 0.00062 0.00083 0.00080 0.00068 0.00072 0.00069 0.00057 0.00087 0.00084 0.00072 -0.00035 -0.00022 -0.00011 0.00002 0.00025 0.00054 -0.00001 0.00028 0.00019 0.00000 0.00006 -0.00013 0.00004 0.00016 -0.00025 -0.00012 -0.00022 -0.00016 -0.00003 0.00003 0.00011 0.00005 -0.00002 -0.00008 3.44950 2.39428 2.64207 2.69077 1.93269 2.90996 2.92973 2.92980 2.09809 2.08851 2.08802 2.08604 2.08796 2.08854 2.08600 2.68642 2.68635 2.66270 2.07375 2.66710 2.06205 2.66145 2.06647 2.65920 2.06700 2.24811 2.02005 2.01502 1.90648 1.90553 1.91736 1.93737 1.89839 1.89869 2.15547 2.12437 2.00335 1.95061 1.92429 1.91438 1.89035 1.88704 1.89596 1.92483 1.95043 1.91391 1.89039 1.89619 1.88688 2.05104 2.14621 2.08594 2.10775 2.09739 2.07804 2.08924 2.08367 2.11027 2.07342 2.10443 2.10534 2.09052 2.09301 2.09966 2.07900 2.08469 2.11950 -0.00188 3.13887 -3.14146 -0.00071 3.13640 -0.00601 -0.00720 3.13358 -1.06212 2.08029 1.05936 -2.08142 3.14010 -0.00067 -1.07811 3.10161 1.01452 3.10299 0.99953 -1.08757 1.01458 -1.08889 3.10720 -3.09489 1.08452 -1.00747 -0.99224 -3.09601 1.09518 1.09600 -1.00777 -3.09977 3.14057 -0.00135 -0.00024 3.14103 -3.14039 0.00114 0.00038 -3.14128 0.00007 3.14132 -3.14121 0.00005 -0.00035 3.14090 3.14131 -0.00063 -3.14156 -0.00003 0.00037 -3.14129 -3.14148 0.00018 0.00046 -3.14107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.003743 0.000947 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.556709e-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 4 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 5 5 8 21 5 6 7 14 15 16 17 18 19 20 9 10 11 22 12 23 13 24 13 25 1.8253 1.2669 1.3982 1.424 1.0227 1.54 1.5503 1.5505 1.1102 1.1052 1.105 1.1039 1.1049 1.1052 1.1039 1.4216 1.4215 1.4091 1.0974 1.4114 1.0912 1.4084 1.0935 1.4072 1.0938 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 5 5 5 6 6 7 2 2 3 4 4 4 15 15 16 4 4 4 18 18 19 3 3 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 6 6 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 8 8 21 21 5 5 21 21 6 6 7 7 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 3 3 10 10 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 5 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 4 2 4 9 10 9 10 2 3 2 3 2 3 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 1 12 1 12 1 11 1 -0.1336 179.8109 -180.0074 -0.0629 179.7066 -0.3256 -0.4193 179.5485 -60.7857 119.2686 60.7682 -119.1774 179.983 0.0374 -61.8189 177.6614 58.0854 177.7382 57.2185 -62.3575 58.0893 -62.4304 177.9937 -177.3718 62.0928 -57.7631 -56.8923 -177.4278 62.7164 62.7462 -57.7892 -177.6451 179.9615 -0.0644 -0.0075 179.9666 -179.9453 0.0348 0.022 -179.9979 -0.0069 179.9842 -179.9813 0.0098 -0.0219 179.9509 179.9983 -0.0289 -179.9857 0.007 0.0232 -179.9841 -179.9999 0.0074 0.0275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:6,7,11,12,9,10,4,13,8,5,1,3,2/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:25ClO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s8;s8;s9;s10;s1s11s12;s4;s6;s6;s6;s7;s7;s7;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.783080 0.000000 5.929675 2.302682 0.000000 8.325920 2.437946 2.472982 0.000000 6.897718 1.212582 1.417730 1.537526 0.000000 9.263733 2.857074 3.671986 1.527978 2.488912 0.000000 8.927064 3.168587 3.288275 1.529306 2.478773 2.536061 0.000000 4.501617 2.908420 1.429178 3.852547 2.539640 4.931030 4.571389 0.000000 3.989655 4.302741 2.427529 4.872827 3.775976 6.060560 5.522570 1.413180 0.000000 3.992402 2.792137 2.486983 4.539369 3.023664 5.363326 5.225834 1.408306 2.446575 0.000000 2.696007 5.268800 3.711729 6.183896 4.961632 7.307307 6.806765 2.428987 1.394144 2.815906 0.000000 2.698100 4.129112 3.748783 5.923817 4.415565 6.740246 6.567464 2.423265 2.811292 1.393771 2.441465 0.000000 1.725237 5.180112 4.204568 6.607079 5.198880 7.580232 7.236780 2.776381 2.406211 2.409031 1.396932 1.397515 0.000000 8.453270 3.299298 2.557980 1.118367 2.198844 2.160456 2.169976 3.972964 4.728399 4.923762 6.101503 6.252450 6.732777 0.000000 9.124089 3.117767 3.793084 2.186009 2.793028 1.096426 3.495760 4.939110 6.019257 5.347634 7.216496 6.666533 7.477074 2.482168 0.000000 10.292016 3.899159 4.558103 2.181281 3.459098 1.095456 2.766095 5.891632 6.942907 6.412113 8.238877 7.796600 8.593371 2.546247 1.771369 0.000000 9.305375 2.586098 4.065245 2.183083 2.693243 1.101201 2.845704 5.167927 6.435525 5.325956 7.587903 6.673536 7.671765 3.090040 1.764751 1.771752 0.000000 9.970279 4.155153 4.230342 2.178931 3.452570 2.796570 1.096832 5.572054 6.441797 6.292512 7.764865 7.640520 8.271584 2.519428 3.786615 2.577755 3.221558 0.000000 8.487097 3.549234 3.110472 2.191596 2.746290 3.499190 1.095702 4.272662 5.033656 5.061067 6.294425 6.314941 6.828733 2.528816 4.350334 3.786403 3.845394 1.769296 0.000000 9.031994 2.994545 3.760114 2.185740 2.730324 2.804988 1.099752 4.876067 5.971733 5.253526 7.154206 6.566561 7.391789 3.099238 3.831540 3.103575 2.671676 1.764909 1.769418 0.000000 6.403709 3.193474 1.021927 2.569393 2.105406 3.901111 3.305477 2.082295 2.536352 3.366694 3.927055 4.505289 4.707557 2.234303 4.029546 4.617203 4.512251 4.082961 2.981508 4.026517 0.000000 4.843762 4.834550 2.647377 4.864136 4.064653 6.138785 5.470223 2.180411 1.087468 3.435938 2.147842 3.898744 3.390818 4.492594 6.113146 6.904192 6.673369 6.268077 4.900342 6.090431 2.311002 0.000000 4.859693 2.075294 2.741376 4.244916 2.720388 4.842825 4.917297 2.178994 3.442586 1.097164 3.913070 2.161669 3.405888 4.844343 4.871827 5.913528 4.611995 5.984261 4.943630 4.763816 3.745468 4.347052 0.000000 2.845146 6.308750 4.587553 7.031787 5.911456 8.204663 7.621466 3.421982 2.161441 3.906274 1.090433 3.426670 2.164653 6.830139 8.096020 9.091389 8.558637 8.527946 7.030514 8.042805 4.621272 2.479461 5.003435 0.000000 2.848417 4.565701 4.641528 6.624439 5.088129 7.295652 7.241076 3.415707 3.902447 2.159634 3.427210 1.091215 2.165679 7.068633 7.213931 8.373300 7.083453 8.327609 7.063869 7.100946 5.477102 4.989876 2.490491 4.322824 0.000000 2.4999770 0.2564635 0.2429562 -9.95500 -9.92400 -9.91889 -9.91819 -9.91338 -9.90488 -9.89446 -9.88529 -9.18297 -7.00819 -6.99485 -6.99436 -0.98868 -0.86761 -0.82540 -0.76778 -0.73765 -0.69540 -0.66792 -0.62808 -0.59065 -0.57682 -0.54062 -0.51980 -0.49223 -0.45872 -0.44044 -0.42157 -0.41063 -0.40330 -0.39545 -0.39282 -0.37122 -0.36564 -0.35076 -0.34493 -0.34027 -0.32427 -0.32354 -0.31505 -0.30538 -0.30222 -0.26794 -0.25947 -0.24052 -0.21504 -0.19494 -0.05175 -0.04612 -0.00488 0.02648 0.04403 0.09291 0.09931 0.10082 0.10874 0.11600 0.12355 0.13966 0.14741 0.15118 0.16022 0.16649 0.17069 0.17847 0.18665 0.18878 0.21557 0.21672 0.22074 0.24281 0.25286 0.26380 0.27391 0.28033 0.28875 0.30398 0.30695 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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 -100.70171 -18.74851 -14.04358 -10.00953 -9.95946 -9.95500 -9.92400 -9.91889 -9.91819 -9.91338 -9.90488 -9.89446 -9.88529 -9.18297 -7.00819 -6.99485 -6.99436 -0.98868 -0.86761 -0.82540 -0.76778 -0.73765 -0.69540 -0.66792 -0.62808 -0.59065 -0.57682 -0.54062 -0.51980 -0.49223 -0.45872 -0.44044 -0.42157 -0.41063 -0.40330 -0.39545 -0.39282 -0.37122 -0.36564 -0.35076 -0.34493 -0.34027 -0.32427 -0.32354 -0.31505 -0.30538 -0.30222 -0.26794 -0.25947 -0.24052 -0.21504 -0.19494 -0.05175 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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 1.22406 0.97422 1.01011 1.08555 0.92474 1.78394 1.80281 1.80238 0.22823 0.22701 0.22764 0.69110 0.92773 0.91571 0.54141 0.94150 0.96660 1.13241 0.85926 0.96969 0.83530 1.31881 1.07637 1.02885 0.42832 0.20292 0.36204 1.15917 0.83108 0.82327 0.76106 0.96314 0.99017 1.15532 0.13438 0.18476 0.48207 1.17429 0.81411 0.72477 0.58448 0.86040 0.89311 0.88068 0.08386 0.12570 0.07181 1.17453 0.81398 0.79058 0.25835 0.90121 0.85310 0.73729 0.05935 0.04467 0.14586 1.17422 0.81434 0.72548 0.68883 0.89730 0.90676 0.91904 0.18510 0.17550 0.21786 1.17423 0.81431 0.72724 0.68032 0.91948 0.93048 0.87061 0.21814 0.23161 0.12656 1.17438 0.81410 0.76620 0.29173 0.81714 0.94473 0.81769 -0.10324 -0.19565 0.17850 1.17431 0.81410 0.74847 0.53533 0.92051 0.91928 0.80298 0.11059 0.16457 0.25729 1.17433 0.81407 0.75238 0.54327 0.94344 0.92283 0.77222 0.04268 0.12326 0.22537 1.17435 0.81409 0.75329 0.49744 0.93309 0.91440 0.78409 0.05537 0.04020 0.21573 1.17436 0.81403 0.75227 0.52417 0.92251 0.92967 0.77722 -0.02272 0.11626 0.22500 1.17436 0.81400 0.75311 0.60653 0.79650 0.95280 0.85462 -0.05581 0.02885 0.24389 0.51314 0.27746 0.51399 0.26228 0.51430 0.26869 0.50768 0.24370 0.51346 0.25976 0.51503 0.26681 0.51007 0.24832 0.49788 0.20197 0.51911 0.24958 0.50113 0.18652 0.51403 0.23284 0.51335 0.23190 -2.6175 -3.5380 0.7367 4.4622 -86.6643 -78.9556 -86.2789 4.1443 -0.5828 -1.8862 -2.6981 5.0107 -2.3126 4.1443 -0.5828 -1.8862 -137.8062 -13.4975 4.3715 -7.7167 -19.2068 4.2646 -29.2040 0.3313 4.8645 -4.6045 -5066.1362 -473.3651 -235.7481 -79.0313 15.7230 -54.9252 -8.5676 1.6886 9.8301 -889.0958 -882.5112 -126.2284 -8.2301 -1.1807 -23.7608 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:6,7,11,12,9,10,4,13,8,5,1,3,2/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:25ClO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s8;s8;s9;s10;s1s11s12;s4;s6;s6;s6;s7;s7;s7;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.023110 0.000000 6.062587 2.348461 0.000000 8.482231 2.455245 2.476182 0.000000 7.060412 1.266920 1.398179 1.539978 0.000000 9.314737 3.024206 3.538914 1.550299 2.519592 0.000000 9.308233 3.022915 3.537461 1.550461 2.518760 2.555458 0.000000 4.640088 2.990267 1.423960 3.861290 2.545195 4.818376 4.814807 0.000000 4.105973 4.389645 2.432904 4.870393 3.777260 5.858873 5.858671 1.421598 0.000000 4.117625 2.906496 2.500301 4.592591 3.075499 5.394639 5.386136 1.421542 2.456205 0.000000 2.795991 5.390613 3.736317 6.208476 4.994808 7.150820 7.148889 2.460808 1.409051 2.842807 0.000000 2.799555 4.265481 3.774218 5.990004 4.482908 6.773349 6.764594 2.449704 2.821284 1.411372 2.455781 0.000000 1.825297 5.320361 4.237463 6.661388 5.258588 7.525328 7.519611 2.814792 2.425124 2.438312 1.408392 1.407228 0.000000 8.542291 3.343010 2.513342 1.110238 2.183094 2.177943 2.178311 3.926379 4.646601 4.940430 6.046202 6.271894 6.722427 0.000000 9.003345 3.367701 3.509845 2.212592 2.801218 1.105201 3.528034 4.665501 5.586222 5.292862 6.834898 6.594751 7.252491 2.527371 0.000000 10.343608 4.040204 4.443353 2.193265 3.486474 1.104956 2.781665 5.789528 6.744588 6.450484 8.081276 7.835772 8.541189 2.532775 1.791523 0.000000 9.431801 2.747654 3.978080 2.185176 2.738522 1.103886 2.814116 5.112156 6.310907 5.403661 7.512064 6.765500 7.688444 3.092653 1.788568 1.794044 0.000000 10.339209 4.037844 4.443840 2.193813 3.486014 2.779653 1.104907 5.788083 6.746825 6.443880 8.081822 7.828869 8.537630 2.535776 3.795004 2.547961 3.143627 0.000000 8.994504 3.369510 3.508617 2.212516 2.802150 3.527777 1.105217 4.661197 5.586981 5.281241 6.833009 6.582614 7.244860 2.525622 4.392418 3.794788 3.837438 1.791536 0.000000 9.419826 2.742426 3.972937 2.184953 2.734398 2.816711 1.103856 5.104106 6.306216 5.389942 7.505296 6.751279 7.677491 3.092585 3.838142 3.151527 2.624986 1.794235 1.788386 0.000000 6.533127 3.220425 1.022719 2.533203 2.059869 3.643154 3.642358 2.079709 2.542680 3.381070 3.949083 4.529334 4.738447 2.112668 3.558256 4.373796 4.326072 4.375839 3.556569 4.322285 0.000000 4.962063 4.904540 2.649712 4.834335 4.045083 5.850313 5.854134 2.189379 1.097378 3.453276 2.166076 3.918640 3.417416 4.365762 5.550669 6.611143 6.474272 6.617641 5.557627 6.473843 2.310562 0.000000 4.982401 2.186754 2.742745 4.310226 2.781413 4.982198 4.970544 2.175730 3.442150 1.091182 3.933937 2.182855 3.433474 4.890284 5.001776 6.054970 4.789526 6.044978 4.985778 4.772218 3.747405 4.351968 0.000000 2.927643 6.427762 4.611100 7.044075 5.936919 7.998313 7.998216 3.453709 2.179177 3.936338 1.093545 3.445747 2.179095 6.752609 7.633502 8.876968 8.441676 8.879579 7.634421 8.436796 4.641589 2.498419 5.027478 0.000000 2.928267 4.704209 4.668642 6.705107 5.167446 7.398476 7.387197 3.442009 3.915079 2.174523 3.443936 1.093819 2.174782 7.111411 7.254309 8.483011 7.243302 8.473287 7.238388 7.226219 5.503023 5.012417 2.517539 4.345176 0.000000 2.4700850 0.2453595 0.2347267 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= 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 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= 5077 LenP2D= 16969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.60D-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= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -977.234550434071 -977.217449836897 0.017100597173 -977.431809011597 -0.214359174700 -977.435623744908 -0.003814733311 -977.540232250982 -0.104608506074 -977.541573640456 -0.001341389475 -977.542401198162 -0.000827557705 -977.542453855602 -0.000052657440 -977.542456782786 -0.000002927184 -977.542568020423 -0.000111237637 -977.542567899002 0.000000121421 -977.542568090442 -0.000000191440 -977.542568231443 -0.000000141001 -977.542568252090 -0.000000020646 -977.542568253008 -0.000000000918 -977.542568253063 -0.000000000055 -977.542568253063 0.000000000000 -977.542568253 17 9.742678731370e+02 -3.951372081486e+03 1.173033811124e+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. -1.02980902e+00 -1.39195561e+00 2.89833654e-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 0.046470592 0.008293342 -0.002634101 0.001804042 0.071088769 -0.018050547 0.000789454 0.005744319 -0.001987331 0.003362200 -0.001332886 0.006747308 0.003893539 -0.077024506 0.022419374 -0.005372068 0.006459240 0.001672953 -0.005771330 -0.002085143 -0.008544253 -0.016033104 -0.008014392 0.001391929 -0.003605296 0.000781639 -0.000053478 -0.009623217 0.013584097 -0.002867559 0.003033885 -0.007118709 0.001603806 0.003052378 0.003189686 -0.000717332 -0.022458597 -0.002440007 0.000892722 0.002300863 0.004238985 -0.003920925 0.002053799 0.000466868 0.005430106 -0.005541482 -0.003792096 0.000052973 0.001570914 0.000752185 -0.002479793 -0.005034306 -0.002749742 0.001424401 0.004253207 -0.004386995 -0.002650966 0.000855204 0.004053440 -0.000611608 -0.002965493 0.000936258 0.000589262 -0.002851060 -0.005510414 0.001288009 0.002790647 -0.005171331 0.001062869 0.002046757 -0.001450819 0.000295184 0.000978472 0.001488212 -0.000353003 0.077024506 0.014552742 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -977.553740225288 -977.553895832447 -0.000155607160 -977.553893939756 0.000001892691 -977.553896415721 -0.000002475965 -977.553958289494 -0.000061873774 -977.553958436920 -0.000000147425 -977.553958372951 0.000000063968 -977.553958486350 -0.000000113399 -977.553958496548 -0.000000010198 -977.553958496915 -0.000000000366 -977.553958496935 -0.000000000020 -977.553958496945 -0.000000000010 -977.553958497 12 9.736350516584e+02 -3.925541300309e+03 1.160451765411e+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 -100.701689 -18.745428 -14.055159 -10.011781 -9.968517 -9.967228 -9.928316 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0.02489 -0.90501 -0.48495 0.02884 -0.65023 0.18603 0.32515 -0.37129 -0.01469 0.12340 -0.67289 -1.56927 0.51186 -2.25613 -0.20652 0.45056 -1.14492 -0.00180 -0.19270 -0.00005 0.51786 0.11246 0.01635 -3.09682 -1.26403 1.01647 2.24724 1.19143 0.62724 0.00026 0.10118 0.03522 -0.23808 -0.05943 0.00591 -0.10272 0.12172 -0.02674 -0.01396 0.00045 -0.00320 -0.00442 0.07354 -0.04577 0.01776 -0.04878 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 1.22403 0.97455 1.01045 1.08722 0.92845 1.78239 1.80256 1.80262 0.22889 0.22742 0.22784 0.66426 0.91987 0.91612 0.57815 0.96171 0.98192 1.13251 0.85918 0.97257 0.85975 1.31870 1.03385 1.02846 0.44774 0.23696 0.36544 1.15916 0.83109 0.82563 0.74704 0.96897 1.01156 1.13504 0.12808 0.21192 0.44194 1.17433 0.81411 0.72463 0.59721 0.85486 0.88935 0.87359 0.08514 0.13464 0.07213 1.17458 0.81402 0.79018 0.27070 0.89175 0.83480 0.73981 0.07299 0.05306 0.14028 1.17426 0.81435 0.72622 0.69164 0.89581 0.91189 0.89464 0.19187 0.19252 0.18534 1.17426 0.81435 0.72621 0.69176 0.90165 0.93664 0.86404 0.19929 0.23665 0.13378 1.17439 0.81413 0.76592 0.29960 0.81366 0.92800 0.83015 -0.10970 -0.15225 0.13943 1.17434 0.81412 0.74777 0.55001 0.91229 0.90198 0.81218 0.11098 0.17111 0.24581 1.17436 0.81409 0.75350 0.55110 0.93244 0.90290 0.78724 0.05624 0.13679 0.21938 1.17438 0.81411 0.75430 0.51243 0.92416 0.89806 0.79426 0.04907 0.05981 0.20362 1.17439 0.81407 0.75363 0.53486 0.91215 0.91366 0.78872 -0.02802 0.12673 0.21120 1.17449 0.81402 0.74913 0.64530 0.75240 0.92928 0.85472 -0.04142 0.02569 0.21497 0.51836 0.28316 0.51100 0.27166 0.51045 0.27297 0.50701 0.24638 0.51046 0.27295 0.51100 0.27175 0.50701 0.24614 0.49681 0.20022 0.51472 0.25946 0.50346 0.18199 0.51160 0.23342 0.51114 0.23360 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 -0.062266 -0.255143 -0.460414 -0.219989 0.217818 -0.678530 -0.678630 0.496668 -0.440602 -0.328026 -0.184200 -0.201383 -0.118574 0.198482 0.217341 0.216580 0.246605 0.216589 0.217250 0.246851 0.302972 0.225822 0.314546 0.254977 0.255257 0.00000 -1.04006462e+00 -1.44223905e+00 5.37761231e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6436 -3.6658 1.3669 4.7218 -88.8540 -79.9431 -86.2038 4.4326 -1.7341 -2.6997 -3.8537 5.0572 -1.2035 4.4326 -1.7341 -2.6997 -156.2542 -11.0870 6.6067 -11.0410 -20.0091 7.7203 -27.9948 -2.1271 7.4691 -9.7546 -5314.7027 -431.0343 -304.5538 -100.0862 -58.2671 -77.4986 17.6799 -66.4278 40.9895 -918.2193 -929.6459 -123.3426 -6.4745 -24.8739 -28.7723 0 -977.5539585 5.234E-9 2.326E-5 -2.8651435,3.7599011,-0.8947576,3.2955056,-1.2892806,-2.0071247 C01 [X(C10H12Cl1N1O1)] -1.0400646 -1.4422391 0.5377612 @ 0.000028972 0.000006018 -0.000000637 0.000003740 0.000060697 -0.000029706 0.000020625 0.000019868 -0.000029452 0.000004473 0.000017966 -0.000012116 -0.000018421 -0.000097080 0.000043222 -0.000028865 -0.000000771 0.000001551 0.000047004 -0.000012257 0.000014177 -0.000041980 -0.000004597 0.000025328 0.000008720 0.000017119 0.000006156 0.000014559 -0.000010771 -0.000016695 0.000028325 -0.000012688 -0.000011787 0.000042927 0.000005701 -0.000011453 -0.000097434 0.000002670 -0.000002084 0.000014778 -0.000013073 0.000000833 0.000005355 0.000004249 -0.000007120 0.000017181 -0.000001128 0.000003172 0.000005661 0.000000365 0.000006335 -0.000000619 0.000008589 0.000005231 -0.000009466 -0.000001026 0.000004748 -0.000012023 0.000006706 0.000000632 -0.000007401 -0.000009208 0.000001305 -0.000001926 -0.000000213 0.000000127 -0.000004859 0.000008166 0.000010734 -0.000007608 0.000004771 -0.000002428 -0.000011720 -0.000000071 -0.000000074 185.56609999999995 AuxInfo=1/0/N:6,7,11,12,9,10,4,13,8,5,1,3,2/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:25ClO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s8;s8;s9;s10;s1s11s12;s4;s6;s6;s6;s7;s7;s7;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000225835 EM64L-G09RevD.01 9-Dec-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:6,7,11,12,9,10,4,13,8,5,1,3,2/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:25ClO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s8;s8;s9;s10;s1s11s12;s4;s6;s6;s6;s7;s7;s7;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2483.inp" -scrdir="/scratch/" chk=000225835-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 000225835 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| 0.000172 0.000041 0.021139 0.007698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.459325e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 813.9005177115 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:6,7,11,12,9,10,4,13,8,5,1,3,2/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:25ClO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s8;s8;s9;s10;s1s11s12;s4;s6;s6;s6;s7;s7;s7;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.023110 0.000000 6.062587 2.348461 0.000000 8.482231 2.455245 2.476182 0.000000 7.060412 1.266920 1.398180 1.539978 0.000000 9.314736 3.024205 3.538914 1.550299 2.519592 0.000000 9.308233 3.022915 3.537462 1.550461 2.518760 2.555458 0.000000 4.640088 2.990268 1.423960 3.861290 2.545195 4.818375 4.814807 0.000000 4.105973 4.389646 2.432904 4.870393 3.777261 5.858873 5.858671 1.421599 0.000000 4.117625 2.906497 2.500301 4.592591 3.075499 5.394639 5.386136 1.421542 2.456205 0.000000 2.795991 5.390613 3.736317 6.208477 4.994808 7.150820 7.148890 2.460808 1.409051 2.842807 0.000000 2.799555 4.265482 3.774218 5.990005 4.482908 6.773349 6.764595 2.449705 2.821285 1.411372 2.455782 0.000000 1.825296 5.320361 4.237462 6.661388 5.258588 7.525327 7.519611 2.814792 2.425124 2.438312 1.408392 1.407228 0.000000 8.542291 3.343010 2.513342 1.110239 2.183094 2.177944 2.178311 3.926379 4.646601 4.940429 6.046203 6.271894 6.722426 0.000000 9.003345 3.367701 3.509845 2.212592 2.801217 1.105201 3.528034 4.665501 5.586222 5.292862 6.834898 6.594751 7.252491 2.527371 0.000000 10.343607 4.040204 4.443353 2.193265 3.486473 1.104957 2.781665 5.789528 6.744588 6.450484 8.081277 7.835772 8.541189 2.532775 1.791523 0.000000 9.431801 2.747653 3.978080 2.185176 2.738521 1.103886 2.814116 5.112155 6.310907 5.403661 7.512064 6.765500 7.688443 3.092653 1.788568 1.794044 0.000000 10.339208 4.037843 4.443840 2.193812 3.486013 2.779653 1.104907 5.788082 6.746825 6.443879 8.081821 7.828869 8.537630 2.535776 3.795004 2.547961 3.143626 0.000000 8.994504 3.369510 3.508617 2.212516 2.802150 3.527778 1.105218 4.661197 5.586981 5.281241 6.833009 6.582614 7.244859 2.525622 4.392419 3.794788 3.837438 1.791535 0.000000 9.419826 2.742426 3.972937 2.184953 2.734398 2.816711 1.103856 5.104106 6.306217 5.389942 7.505297 6.751280 7.677491 3.092586 3.838141 3.151527 2.624985 1.794235 1.788386 0.000000 6.533127 3.220425 1.022719 2.533202 2.059869 3.643154 3.642357 2.079709 2.542680 3.381070 3.949084 4.529334 4.738447 2.112667 3.558256 4.373796 4.326071 4.375838 3.556569 4.322284 0.000000 4.962063 4.904540 2.649712 4.834335 4.045084 5.850313 5.854135 2.189379 1.097378 3.453276 2.166076 3.918640 3.417416 4.365762 5.550670 6.611143 6.474272 6.617641 5.557627 6.473843 2.310562 0.000000 4.982401 2.186754 2.742745 4.310225 2.781413 4.982197 4.970544 2.175730 3.442151 1.091183 3.933937 2.182856 3.433474 4.890284 5.001776 6.054970 4.789525 6.044978 4.985778 4.772218 3.747405 4.351968 0.000000 2.927644 6.427762 4.611100 7.044075 5.936919 7.998312 7.998216 3.453710 2.179177 3.936338 1.093545 3.445748 2.179095 6.752608 7.633502 8.876968 8.441676 8.879579 7.634421 8.436796 4.641589 2.498418 5.027479 0.000000 2.928266 4.704209 4.668642 6.705108 5.167446 7.398475 7.387197 3.442009 3.915079 2.174523 3.443935 1.093818 2.174781 7.111411 7.254309 8.483011 7.243302 8.473287 7.238388 7.226219 5.503023 5.012417 2.517539 4.345176 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:6,7,11,12,9,10,4,13,8,5,1,3,2/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:25ClO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s8;s8;s9;s10;s1s11s12;s4;s6;s6;s6;s7;s7;s7;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.4700844 0.2453595 0.2347267 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= 5077 LenP2D= 16969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.60D-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= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -977.254336379864 -977.133140527980 0.121195851885 -977.407717795931 -0.274577267951 -977.478143371887 -0.070425575956 -977.550624229034 -0.072480857148 -977.552679749600 -0.002055520566 -977.553713153975 -0.001033404375 -977.553831730709 -0.000118576733 -977.553837060082 -0.000005329373 -977.553955720928 -0.000118660846 -977.553955506812 0.000000214116 -977.553955895765 -0.000000388953 -977.553956004355 -0.000000108589 -977.553956019866 -0.000000015511 -977.553956020246 -0.000000000380 -977.553956020310 -0.000000000064 -977.553956020319 -0.000000000009 -977.553956020320 -0.000000000001 -977.553956020 18 9.736349167024e+02 -3.925540837663e+03 1.160451447228e+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=89338973. 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= 3.83D+02 1.49D+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= 8.35D+01 2.32D+00. 75 vectors produced by pass 2 Test12= 7.33D-15 1.28D-09 XBig12= 6.57D-01 1.79D-01. 75 vectors produced by pass 3 Test12= 7.33D-15 1.28D-09 XBig12= 8.72D-04 5.95D-03. 51 vectors produced by pass 4 Test12= 7.33D-15 1.28D-09 XBig12= 1.00D-07 3.13D-05. 8 vectors produced by pass 5 Test12= 7.33D-15 1.28D-09 XBig12= 9.10D-12 3.53D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.28D-09 XBig12= 1.72D-15 9.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 361 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.540 0.871 116.966 0.021 0.080 70.128 339.375 8.950 255.396 0.110 0.462 100.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT903.300S Sat Dec 9 10:02:23 2017 -100.70170 -18.74543 -14.05516 -10.01179 -9.96852 -9.96723 -9.92832 -9.92807 -9.92768 -9.92314 -9.91481 -9.89373 -9.89372 -9.18072 -7.00646 -6.99273 -6.99245 -0.95947 -0.87439 -0.80881 -0.76186 -0.73314 -0.69636 -0.67615 -0.62414 -0.59727 -0.57961 -0.54284 -0.52452 -0.49639 -0.45592 -0.43932 -0.42096 -0.40835 -0.40259 -0.39666 -0.39336 -0.36629 -0.36471 -0.34740 -0.34548 -0.33704 -0.32665 -0.32414 -0.31267 -0.30504 -0.29476 -0.26813 -0.26005 -0.24332 -0.21172 -0.20277 -0.06182 -0.05416 -0.01429 -0.01188 0.03618 0.08845 0.09089 0.09601 0.10844 0.11532 0.11587 0.13348 0.14379 0.14686 0.15442 0.16240 0.16788 0.17528 0.18016 0.18351 0.20822 0.21257 0.21577 0.24034 0.25034 0.26010 0.27261 0.27463 0.28249 0.29661 0.30449 0.31578 0.31593 0.32904 0.33268 0.34202 0.34413 0.35047 0.36268 0.36637 0.38062 0.39608 0.39680 0.39914 0.40945 0.41696 0.42888 0.43783 0.45445 0.47176 0.48184 0.50052 0.50634 0.52821 0.54891 0.59841 0.60805 0.61028 0.62268 0.65800 0.68259 0.68941 0.70590 0.75147 0.77045 0.77218 0.78926 0.82607 0.84178 0.88793 0.91991 0.92955 0.94185 0.94214 0.96316 1.00878 1.01974 1.03174 1.05246 1.08616 1.09006 1.09615 1.12936 1.13317 1.15979 1.18132 1.22610 1.26512 1.30995 1.35432 1.42022 1.46272 1.74337 5.87606 5.90748 5.91084 8.80655 22.26668 22.42059 22.51259 22.55750 22.57587 22.61078 22.61227 22.64913 22.67898 22.75862 31.48738 41.56696 217.70802 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 -0.062302 -0.255167 -0.460514 -0.219964 0.217840 -0.678467 -0.678583 0.496802 -0.440554 -0.328184 -0.184209 -0.201372 -0.118568 0.198483 0.217333 0.216564 0.246601 0.216586 0.217239 0.246846 0.302990 0.225825 0.314546 0.254978 0.255249 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 -0.062302 -0.255167 -0.157524 -0.021480 0.217840 0.002031 0.002087 0.496802 -0.214728 -0.013637 0.070769 0.053877 -0.118568 0.00000 -1.07840774e+00 1.51263228e+00 1.39857447e-02 2.11539832e+02 8.71038598e-01 1.16965950e+02 2.06150531e-02 8.03696538e-02 7.01277587e+01 -7.8092 -5.4516 -0.0021 -0.0016 -0.0010 10.3102 27.2318 48.7366 64.7310 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 25.6699 48.6523 64.7265 101.8579 145.1053 211.3337 215.3244 229.8528 246.1323 257.3467 303.9101 349.1789 350.1410 376.0266 412.1790 452.4263 511.2380 617.3889 640.5918 646.9034 670.5706 703.9302 721.7178 808.2581 814.5179 847.9711 869.5064 921.5672 927.7409 936.9231 963.6065 983.7349 993.3071 1072.4833 1093.4104 1106.3621 1114.2107 1143.3033 1182.7487 1186.8318 1259.6671 1286.0423 1291.6740 1337.5476 1367.9298 1375.4994 1395.0516 1398.7251 1463.2851 1472.3853 1477.2113 1477.6401 1492.0334 1495.6045 1592.7437 1605.5487 1623.6107 2964.8358 2983.9699 2986.1738 3078.7096 3082.9868 3093.3187 3098.6216 3120.2656 3165.4499 3171.8593 3195.6641 3528.6459 3.5507 3.8090 6.7550 5.1553 5.3334 1.0631 3.0105 3.2780 3.5559 1.5513 3.7243 5.0208 4.3793 4.3042 3.0261 4.2452 2.6970 5.7186 5.0943 1.1670 3.7216 3.6372 6.2346 5.2179 1.4019 1.4132 4.0688 1.1491 2.8788 1.3599 1.4738 1.3150 4.2370 2.6742 1.5060 2.4966 1.3499 2.6186 1.1974 1.7548 2.1504 1.3760 1.3518 1.8095 3.3253 1.1881 1.2258 4.5493 1.0438 1.0499 1.1886 1.8690 1.1034 2.1020 6.6998 6.1200 4.6881 1.0829 1.0347 1.0366 1.1009 1.0999 1.1008 1.1001 1.0901 1.0913 1.0952 1.0955 1.0762 0.0014 0.0053 0.0167 0.0315 0.0662 0.0280 0.0822 0.1020 0.1269 0.0605 0.2027 0.3607 0.3163 0.3586 0.3029 0.5120 0.4153 1.2843 1.2317 0.2877 0.9860 1.0619 1.9134 2.0084 0.5480 0.5987 1.8124 0.5750 1.4599 0.7033 0.8063 0.7498 2.4631 1.8123 1.0608 1.8005 0.9874 2.0167 0.9869 1.4563 2.0104 1.3409 1.3289 1.9073 3.6662 1.3244 1.4055 5.2439 1.3168 1.3410 1.5282 2.4043 1.4473 2.7703 10.0139 9.2950 7.2814 5.6084 5.4283 5.4460 6.1478 6.1597 6.2061 6.2232 6.2534 6.4424 6.4920 6.5916 7.8948 0.9558 0.2544 3.5860 1.0120 1.9536 0.2484 0.9324 1.5395 2.4637 1.8673 10.2875 1.2334 3.2549 12.1092 0.0681 8.1158 34.9616 1.8565 5.5148 51.7399 9.9337 2.1972 2.1633 8.4939 40.8312 60.2737 2.4891 6.4376 25.6140 1.3937 0.3306 3.2792 26.6966 47.1745 21.3251 0.3519 17.9861 63.8272 14.1774 9.6470 27.3217 0.1487 26.2314 29.1503 89.5929 15.0716 36.3162 16.1676 5.0406 3.5514 25.2741 84.6232 15.3974 491.7424 30.3326 12.1331 89.5188 38.5157 35.4475 26.7777 20.5926 56.3771 3.1127 36.9124 14.9999 2.6051 2.7791 8.8080 11.9307 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 0.00 0.00 -0.08 0.00 0.00 0.18 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 0.11 0.16 0.15 -0.13 -0.16 -0.15 -0.13 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 0.16 0.30 0.23 -0.02 0.17 0.18 -0.22 0.14 0.16 -0.25 -0.17 -0.17 -0.22 -0.30 -0.23 -0.02 -0.14 -0.15 -0.25 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 0.15 0.00 0.00 -0.12 0.00 0.00 0.09 0.00 0.00 0.11 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 0.11 0.00 0.00 -0.04 -0.06 0.19 0.08 0.06 -0.19 0.08 0.00 0.00 -0.10 0.00 0.00 -0.21 0.00 0.00 0.03 0.00 0.00 -0.16 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.27 -0.10 0.32 0.11 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