Gaussian 09 GINC-KIMIK2034 CBGUSER 000268320 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 197.57679999999993 0 1 AuxInfo=1/0/N:11,14,13,10,9,8,12,6,5,4,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:24ClO1NC3C3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;s4;s5;s2s3;s6s7;s4;s5;s3;s1s6;s9;s10s13;s8;s9;s10;s11;s11;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28537.inp" -scrdir="/scratch/" chk=000268320.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268320 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 14 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 13 13 14 12 7 4 7 11 5 9 6 10 8 12 8 15 13 16 14 17 18 19 20 21 22 14 23 24 1.7869 1.2183 1.4058 1.4386 1.485 1.4243 1.4249 1.4522 1.4178 1.3558 1.5012 1.4581 1.0921 1.3805 1.0878 1.3814 1.092 1.1021 1.1018 1.1122 1.1101 1.1093 1.4123 1.0914 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 5 5 8 2 2 3 6 6 7 4 4 13 5 5 14 3 3 3 18 18 19 1 1 1 6 6 21 9 9 14 10 10 13 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 7 11 11 5 9 9 6 10 10 8 12 12 3 8 8 7 15 15 13 16 16 14 17 17 18 19 20 19 20 20 6 21 22 21 22 22 14 23 23 13 24 24 122.577 120.1761 117.2437 119.478 120.9355 119.5863 119.0482 118.4785 122.4712 120.3551 120.1988 119.4397 118.3281 126.0096 115.6612 122.8781 123.0102 114.1091 120.0979 120.2331 119.6688 121.3237 119.3073 119.3678 111.0918 111.0695 109.5842 109.83 107.5348 107.6022 109.1493 107.4175 108.2146 112.4347 112.1193 107.3135 120.6942 120.088 119.2177 119.8172 120.6377 119.5445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 4 4 11 11 4 4 4 7 7 7 3 3 9 9 3 3 5 5 4 4 10 10 4 4 6 6 5 5 12 12 5 5 5 8 8 8 2 2 3 3 4 4 16 16 5 5 17 17 9 9 23 23 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 4 4 4 4 7 7 7 7 11 11 11 11 11 11 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 8 8 8 8 12 12 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14 5 9 5 9 2 8 2 8 18 19 20 18 19 20 6 10 6 10 13 16 13 16 8 12 8 12 14 17 14 17 7 15 7 15 1 21 22 1 21 22 6 15 6 15 14 23 14 23 13 24 13 24 10 24 10 24 -0.4922 179.6745 -179.8211 0.3455 -179.8394 0.5114 -0.4919 179.8589 61.1068 -61.4567 179.7903 -118.2571 119.1793 0.4263 0.1031 179.5976 179.9387 -0.5668 -179.8363 0.0016 0.3306 -179.8316 0.2423 -178.8405 -179.231 1.6863 0.4988 -179.0918 179.9749 0.3844 -0.2118 179.1721 178.8778 -1.7383 -72.8206 168.0895 47.0678 108.0883 -11.0016 -132.0233 -179.7716 0.7944 -0.1534 -179.5874 -0.0064 179.8986 -179.8452 0.0598 -0.1816 -179.8876 179.4087 -0.2973 -0.0712 179.6381 -179.977 -0.2678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5473 LenP2D= 18735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.69D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00568 0.00762 0.01098 0.01315 0.01468 0.01645 0.01660 0.01751 0.01921 0.01997 0.02004 0.02075 0.02117 0.02126 0.02153 0.02223 0.04316 0.05289 0.07156 0.07342 0.07669 0.14287 0.15467 0.15996 0.15999 0.16000 0.16000 0.16001 0.16024 0.16045 0.16139 0.18760 0.21679 0.22001 0.22637 0.23805 0.24484 0.24673 0.25001 0.25059 0.26225 0.31062 0.32244 0.32505 0.32573 0.32662 0.33453 0.33481 0.34304 0.34591 0.34649 0.34651 0.35017 0.35136 0.35484 0.36974 0.38991 0.39786 0.41164 0.42298 0.43532 0.45385 0.47267 0.48223 0.52602 0.80695 RFO step: Lambda=-2.99800548D-06. 1 2 3 0.00128398 0.00000121 0.00000000 0.00000420 0.00000408 0.00000408 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 3.61342 2.40722 2.65951 2.70142 2.79234 2.72150 2.69231 2.75676 2.68986 2.60790 2.83959 2.76203 2.06712 2.65471 2.06401 2.65142 2.06744 2.08686 2.08702 2.07922 2.07475 2.07822 2.68036 2.07004 2.06790 2.14535 2.10211 2.03572 2.09557 2.10616 2.08146 2.06785 2.07476 2.14057 2.08664 2.12097 2.07514 2.11518 2.15207 2.01593 2.15496 2.12351 2.00471 2.10186 2.10013 2.08119 2.11812 2.07977 2.08502 1.93327 1.93405 1.86613 1.91009 1.90981 1.90987 1.95160 1.82151 1.81648 1.95296 1.98043 1.92989 2.10599 2.08269 2.09450 2.08411 2.09967 2.09937 -0.00037 -3.14094 -3.13830 0.00431 -3.13868 0.00556 -0.00062 -3.13956 1.06017 -1.06329 3.13977 -2.07798 2.08174 0.00162 -0.00874 3.13070 3.13185 -0.01190 -3.13849 0.00220 0.00411 -3.13839 0.01250 -3.09693 -3.12685 0.04690 0.01227 -3.10401 -3.13158 0.03534 -0.00744 3.13521 3.10285 -0.03769 -1.28354 2.96329 0.76461 1.89000 -0.14635 -2.34503 -3.14044 0.00016 -0.00155 3.13905 0.00373 3.14044 -3.13697 -0.00026 -0.00456 -3.13721 3.11164 -0.02101 -0.00358 3.12906 -3.14026 -0.00762 0.00027 -0.00112 0.00000 0.00027 -0.00001 -0.00010 -0.00003 0.00015 0.00014 -0.00010 0.00001 0.00035 0.00004 -0.00005 0.00007 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00024 0.00001 0.00003 0.00005 -0.00029 0.00024 0.00005 -0.00020 0.00014 0.00002 -0.00004 0.00002 -0.00001 -0.00007 0.00008 0.00017 0.00002 -0.00020 0.00009 0.00003 -0.00012 -0.00006 -0.00005 0.00010 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00005 0.00003 -0.00005 -0.00004 -0.00011 0.00000 0.00002 0.00009 0.00011 -0.00013 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00054 0.00034 0.00008 -0.00010 -0.00010 0.00020 0.00002 0.00006 -0.00014 0.00004 0.00018 -0.00005 -0.00015 -0.00009 -0.00018 0.00001 -0.00002 -0.00003 0.00004 0.00007 0.00006 0.00005 -0.00002 -0.00003 0.00015 0.00011 -0.00026 -0.00018 0.00027 -0.00009 0.00009 0.00003 -0.00012 0.00005 -0.00025 0.00022 -0.00005 0.00030 -0.00018 0.00008 0.00022 -0.00030 0.00004 -0.00001 -0.00002 0.00003 0.00003 -0.00005 0.00006 0.00003 0.00002 0.00033 -0.00025 -0.00021 -0.00019 0.00026 0.00042 0.00013 -0.00001 -0.00057 0.00000 0.00015 -0.00014 0.00000 0.00006 -0.00005 -0.00016 -0.00030 0.00009 -0.00005 -0.00022 0.00029 -0.00046 0.00005 0.00011 -0.00036 -0.00014 0.00035 -0.00013 0.00009 0.00004 -0.00011 0.00018 0.00003 0.00013 0.00005 -0.00001 -0.00009 -0.00009 -0.00053 0.00007 -0.00038 -0.00002 -0.00025 -0.00018 -0.00041 0.00025 -0.00006 0.00067 0.00037 -0.00001 -0.00030 0.00038 -0.00045 -0.00074 -0.00006 0.00018 0.00046 -0.00034 -0.00006 -0.00003 -0.00001 0.00005 0.00007 -0.00002 -0.00001 0.00021 0.00022 0.00004 0.00004 0.00002 0.00002 0.00086 -0.00119 -0.00017 0.00064 0.00009 -0.00030 -0.00024 0.00031 0.00024 -0.00023 -0.00005 0.00097 0.00017 -0.00011 0.00025 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00006 -0.00001 0.00060 0.00004 0.00008 0.00010 -0.00119 0.00110 0.00029 -0.00093 0.00064 0.00003 -0.00017 0.00014 -0.00016 -0.00021 0.00036 0.00049 0.00012 -0.00061 0.00036 0.00019 -0.00055 -0.00037 -0.00031 0.00069 -0.00020 0.00015 0.00004 0.00013 0.00008 0.00036 0.00018 -0.00042 -0.00035 -0.00064 -0.00017 -0.00029 0.00069 0.00080 -0.00055 0.00001 0.00019 -0.00019 0.00010 0.00011 -0.00022 -0.00015 0.00024 -0.00014 0.00025 0.00019 0.00002 0.00017 0.00000 0.00044 0.00007 0.00023 0.00046 0.00008 0.00024 0.00043 0.00045 0.00005 0.00007 -0.00023 -0.00021 0.00015 0.00018 -0.00060 -0.00026 -0.00061 -0.00027 -0.00028 -0.00021 -0.00026 -0.00019 0.00049 0.00073 0.00015 0.00039 -0.00171 -0.00152 -0.00199 -0.00136 -0.00117 -0.00164 -0.00037 -0.00059 -0.00019 -0.00042 -0.00016 -0.00017 -0.00019 -0.00019 0.00026 0.00031 0.00019 0.00025 -0.00004 -0.00009 -0.00004 -0.00009 0.00066 -0.00172 0.00017 0.00072 -0.00001 -0.00040 -0.00004 0.00033 0.00030 -0.00037 -0.00002 0.00115 0.00012 -0.00025 0.00016 -0.00019 0.00003 -0.00004 -0.00005 0.00004 0.00013 0.00005 0.00065 0.00002 0.00005 0.00025 -0.00108 0.00083 0.00011 -0.00065 0.00054 0.00012 -0.00014 0.00002 -0.00011 -0.00046 0.00057 0.00041 0.00039 -0.00080 0.00044 0.00041 -0.00084 -0.00034 -0.00033 0.00066 -0.00016 0.00018 -0.00001 0.00019 0.00012 0.00038 0.00051 -0.00066 -0.00057 -0.00083 0.00008 0.00013 0.00082 0.00078 -0.00112 0.00000 0.00033 -0.00033 0.00010 0.00017 -0.00027 -0.00031 -0.00006 -0.00004 0.00020 -0.00003 0.00031 -0.00029 0.00005 0.00055 -0.00030 0.00009 0.00080 -0.00005 0.00034 0.00047 0.00034 0.00023 0.00010 -0.00010 -0.00015 0.00014 0.00009 -0.00069 -0.00079 -0.00055 -0.00065 -0.00030 -0.00046 -0.00043 -0.00059 0.00074 0.00067 0.00082 0.00076 -0.00172 -0.00181 -0.00161 -0.00181 -0.00191 -0.00170 -0.00019 -0.00013 -0.00053 -0.00047 -0.00019 -0.00018 -0.00014 -0.00013 0.00025 0.00030 0.00041 0.00046 0.00000 -0.00005 -0.00002 -0.00007 3.61408 2.40550 2.65968 2.70213 2.79234 2.72109 2.69227 2.75709 2.69016 2.60753 2.83957 2.76318 2.06724 2.65446 2.06418 2.65123 2.06747 2.08682 2.08697 2.07926 2.07488 2.07827 2.68101 2.07005 2.06795 2.14561 2.10103 2.03655 2.09567 2.10551 2.08200 2.06797 2.07462 2.14059 2.08653 2.12051 2.07571 2.11559 2.15246 2.01512 2.15540 2.12392 2.00386 2.10152 2.09981 2.08185 2.11796 2.07995 2.08501 1.93346 1.93417 1.86651 1.91060 1.90914 1.90931 1.95076 1.82159 1.81660 1.95378 1.98122 1.92877 2.10600 2.08302 2.09416 2.08421 2.09984 2.09910 -0.00067 -3.14100 -3.13834 0.00451 -3.13871 0.00587 -0.00090 -3.13952 1.06072 -1.06359 3.13986 -2.07718 2.08169 0.00196 -0.00827 3.13104 3.13208 -0.01180 -3.13860 0.00205 0.00425 -3.13830 0.01181 -3.09772 -3.12740 0.04625 0.01197 -3.10446 -3.13201 0.03474 -0.00670 3.13589 3.10367 -0.03693 -1.28527 2.96147 0.76300 1.88819 -0.14826 -2.34673 -3.14063 0.00003 -0.00209 3.13858 0.00353 3.14026 -3.13712 -0.00039 -0.00432 -3.13691 3.11204 -0.02054 -0.00358 3.12901 -3.14028 -0.00769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001116 0.000129 0.005034 0.001284 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.487980e-06 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 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 13 13 14 12 7 4 7 11 5 9 6 10 8 12 8 15 13 16 14 17 18 19 20 21 22 14 23 24 1.9121 1.2738 1.4074 1.4295 1.4776 1.4402 1.4247 1.4588 1.4234 1.38 1.5026 1.4616 1.0939 1.4048 1.0922 1.4031 1.094 1.1043 1.1044 1.1003 1.0979 1.0997 1.4184 1.0954 1.0943 -DE/DX = 0.0003|-DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 5 4 4 6 5 5 8 2 2 3 6 6 7 4 4 13 5 5 14 3 3 3 18 18 19 1 1 1 6 6 21 9 9 14 10 10 13 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 7 11 11 5 9 9 6 10 10 8 12 12 3 8 8 7 15 15 13 16 16 14 17 17 18 19 20 19 20 20 6 21 22 21 22 22 14 23 23 13 24 24 122.9197 120.442 116.6381 120.0671 120.6742 119.2587 118.4793 118.8749 122.6457 119.5557 121.5226 118.8965 121.1909 123.3048 115.5041 123.4704 121.6683 114.8613 120.4277 120.3288 119.2434 121.3595 119.1619 119.4629 110.7681 110.8132 106.9215 109.4404 109.4239 109.4277 111.8183 104.3647 104.0764 111.8964 113.4704 110.5746 120.6645 119.3291 120.0058 119.4106 120.3023 120.2852 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 4 4 11 11 4 4 4 7 7 7 3 3 9 9 3 3 5 5 4 4 10 10 4 4 6 6 5 5 12 12 5 5 5 8 8 8 2 2 3 3 4 4 16 16 5 5 17 17 9 9 23 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 4 4 4 4 7 7 7 7 11 11 11 11 11 11 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 8 8 8 8 12 12 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 5 9 5 9 2 8 2 8 18 19 20 18 19 20 6 10 6 10 13 16 13 16 8 12 8 12 14 17 14 17 7 15 7 15 1 21 22 1 21 22 6 15 6 15 14 23 14 23 13 24 13 24 10 24 10 -0.0211 -179.9628 -179.8111 0.2472 -179.8328 0.3187 -0.0353 -179.8838 60.7432 -60.9223 179.8955 -119.0597 119.2749 0.0927 -0.5008 179.3758 179.4417 -0.6817 -179.8223 0.1258 0.2355 -179.8163 0.7162 -177.4413 -179.1555 2.687 0.7028 -177.8466 -179.4261 2.0246 -0.4261 179.6344 177.7799 -2.1595 -73.5417 169.7839 43.8092 108.289 -8.3854 -134.3601 -179.934 0.0092 -0.0891 179.8541 0.2134 179.9339 -179.7353 -0.0149 -0.2614 -179.7487 178.2837 -1.2037 -0.2052 179.2822 -179.9238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 197.57679999999993 AuxInfo=1/0/N:11,14,13,10,9,8,12,6,5,4,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:24ClO1NC3C3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;s4;s5;s2s3;s6s7;s4;s5;s3;s1s6;s9;s10s13;s8;s9;s10;s11;s11;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.855236 0.000000 5.207897 2.284167 0.000000 4.604832 3.575931 1.405751 0.000000 3.333717 4.097928 2.444426 1.424280 0.000000 2.684515 3.603110 2.821541 2.479155 1.452247 0.000000 4.856035 1.218331 1.438635 2.494718 2.881383 2.471958 0.000000 3.614476 2.387308 2.452050 2.829965 2.436646 1.355793 1.458107 0.000000 5.585808 4.747031 2.462894 1.424886 2.462291 3.784032 3.796232 4.254711 0.000000 3.354065 5.514524 3.727783 2.442203 1.417766 2.515925 4.298756 3.741606 2.803863 0.000000 6.634724 2.707930 1.484984 2.505980 3.809036 4.306126 2.496154 3.808219 2.885355 4.947987 0.000000 1.786889 4.855453 4.322611 3.855911 2.560471 1.501241 3.838561 2.468340 5.022672 2.970496 5.807100 0.000000 5.570767 5.978375 3.718234 2.430823 2.820741 4.272686 4.925471 5.077663 1.380488 2.417224 4.265810 5.210108 0.000000 4.585912 6.307748 4.221719 2.816001 2.440232 3.779690 5.135895 4.876849 2.427068 1.381416 5.137022 4.351747 1.412273 0.000000 3.832595 2.620556 3.412819 3.919950 3.451336 2.155049 2.149360 1.092123 5.344824 4.664275 4.641492 2.717207 6.156464 5.877923 0.000000 6.574894 4.884128 2.708356 2.185055 3.450430 4.661184 4.144698 4.902833 1.087788 3.891575 2.522867 5.991682 2.139077 3.410655 5.965107 0.000000 2.784762 6.152572 4.611278 3.432606 2.172177 2.745600 4.941097 4.092858 3.895817 1.092046 5.923933 2.599426 3.405803 2.140215 4.845371 4.983472 0.000000 6.863888 3.455660 2.144190 2.832892 4.170610 4.820141 3.223472 4.446746 2.880675 5.164340 1.102052 6.300121 4.189550 5.181962 5.304268 2.336738 6.173472 0.000000 7.268207 3.460119 2.143708 2.834784 4.173375 4.823292 3.228786 4.451617 2.880445 5.170864 1.101783 6.296050 4.192397 5.187867 5.313401 2.332288 6.184139 1.803399 0.000000 7.128685 2.206371 2.132901 3.420174 4.577319 4.777191 2.526961 3.978495 3.980480 5.833955 1.112167 6.246444 5.359646 6.160684 4.600008 3.623055 6.742741 1.786053 1.786606 0.000000 2.369169 4.878366 4.851459 4.653006 3.492830 2.181328 4.058617 2.604461 5.923290 4.057105 6.302858 1.110143 6.234295 5.436158 2.388867 6.830201 3.682218 6.883624 6.825239 6.570776 0.000000 2.379658 5.611920 4.843910 4.170996 2.809592 2.176799 4.549744 3.280048 5.162147 2.812170 6.306648 1.109321 5.134323 4.119514 3.605822 6.181388 2.220372 6.840570 6.631725 6.841937 1.787737 0.000000 6.553107 6.889300 4.605874 3.423564 3.912020 5.364038 5.898125 6.145791 2.146503 3.399103 4.900975 6.271969 1.091373 2.165718 7.229802 2.466066 4.296231 4.691930 4.694131 6.013099 7.308574 6.140629 0.000000 5.031123 7.382327 5.309603 3.903870 3.428537 4.663760 6.200487 5.847834 3.404812 2.150289 6.194088 4.986894 2.166434 1.087953 6.804926 4.297059 2.471453 6.189278 6.197528 7.232756 6.082028 4.601590 2.481484 0.000000 0.7866272 0.5536155 0.3423574 -9.96669 -9.94588 -9.93357 -9.93153 -9.92019 -9.91991 -9.91792 -9.91731 -9.91134 -9.17969 -7.00545 -6.99133 -6.99127 -0.97809 -0.88482 -0.81914 -0.78989 -0.75647 -0.69474 -0.69025 -0.66686 -0.62122 -0.59121 -0.57228 -0.54048 -0.50777 -0.48744 -0.45740 -0.43140 -0.42960 -0.42372 -0.41701 -0.40331 -0.39848 -0.38419 -0.37345 -0.36563 -0.35814 -0.34827 -0.34714 -0.32647 -0.31723 -0.28744 -0.27886 -0.26310 -0.25915 -0.22976 -0.21411 -0.19932 -0.09354 -0.04364 -0.03649 0.01207 0.04253 0.06708 0.08089 0.09651 0.10235 0.11138 0.11915 0.12537 0.13165 0.13501 0.15250 0.16315 0.16758 0.16982 0.18223 0.19827 0.20563 0.21390 0.22270 0.22951 0.23528 0.24794 0.25425 0.27165 0.27418 0.28023 0.29768 0.31176 0.31511 0.32481 0.32739 0.34355 0.35049 0.35944 0.36645 0.37458 0.37923 0.40110 0.40522 0.40593 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134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69909 -18.73486 -14.05583 -10.00310 -9.96802 -9.96669 -9.94588 -9.93357 -9.93153 -9.92019 -9.91991 -9.91792 -9.91731 -9.91134 -9.17969 -7.00545 -6.99133 -6.99127 -0.97809 -0.88482 -0.81914 -0.78989 -0.75647 -0.69474 -0.69025 -0.66686 -0.62122 -0.59121 -0.57228 -0.54048 -0.50777 -0.48744 -0.45740 -0.43140 -0.42960 -0.42372 -0.41701 -0.40331 -0.39848 -0.38419 -0.37345 -0.36563 -0.35814 -0.34827 -0.34714 -0.32647 -0.31723 -0.28744 -0.27886 -0.26310 -0.25915 -0.22976 -0.21411 -0.19932 -0.09354 -0.04364 -0.03649 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22405 0.97385 1.01198 1.08254 0.92424 1.80010 1.80068 1.78771 0.22759 0.22774 0.22846 0.88918 0.89401 0.73365 0.89130 0.92909 0.62228 1.13241 0.85926 0.96794 0.83996 1.07640 1.29813 1.04438 0.21665 0.42563 0.37904 1.15924 0.83096 0.82468 0.74214 0.96790 0.96706 1.13249 0.06857 0.12063 0.42113 1.17435 0.81383 0.76246 0.34607 0.83191 0.95119 0.80040 -0.00232 -0.09596 0.18608 1.17425 0.81381 0.74820 0.46122 0.92721 0.89671 0.82093 -0.10392 -0.18295 0.20920 1.17438 0.81385 0.76211 0.31114 0.94444 0.89190 0.75920 -0.13693 -0.25179 0.21477 1.17445 0.81398 0.79283 0.20604 0.86468 0.89310 0.77275 0.06622 0.12135 0.16152 1.17432 0.81395 0.75028 0.58256 0.94682 0.91164 0.78476 0.05788 0.21136 0.24189 1.17429 0.81406 0.74885 0.52022 0.92672 0.92664 0.79682 0.01936 0.15465 0.26367 1.17435 0.81396 0.75330 0.55773 0.92036 0.95259 0.75756 0.03230 0.15462 0.24381 1.17422 0.81437 0.73058 0.72076 0.96518 0.78241 0.94753 0.24142 0.09861 0.19590 1.17429 0.81407 0.71818 0.90206 0.94436 0.90164 0.81076 0.31292 0.16138 0.11453 1.17439 0.81407 0.75591 0.53998 0.93574 0.93308 0.74765 0.03670 0.06800 0.22920 1.17434 0.81411 0.75104 0.53018 0.94747 0.91219 0.77572 0.16150 -0.01935 0.23939 0.51123 0.23093 0.51895 0.22183 0.51783 0.22342 0.51099 0.24980 0.51126 0.25101 0.49666 0.21251 0.50696 0.20552 0.50631 0.21795 0.51758 0.24832 0.51858 0.24505 -2.9945 -1.5552 1.3380 3.6299 -96.9209 -77.9385 -90.7756 2.6174 -1.3158 7.3758 -8.3759 10.6065 -2.2306 2.6174 -1.3158 7.3758 -56.1306 -100.4912 15.5715 25.6621 -23.8059 5.7167 15.2352 -18.4836 19.8176 -2.7047 -1894.7415 -2126.4453 -202.3418 155.7351 -34.9189 154.9389 107.2770 -31.2400 35.9303 -601.2893 -343.5497 -391.2900 27.0284 -13.1001 25.1525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.57679999999993 AuxInfo=1/0/N:11,14,13,10,9,8,12,6,5,4,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:24ClO1NC3C3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;s4;s5;s2s3;s6s7;s4;s5;s3;s1s6;s9;s10s13;s8;s9;s10;s11;s11;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.040781 0.000000 5.395835 2.356351 0.000000 4.796999 3.647412 1.407352 0.000000 3.507647 4.179908 2.466901 1.440155 0.000000 2.837253 3.667274 2.841629 2.491144 1.458815 0.000000 5.034799 1.273845 1.429528 2.492172 2.906155 2.503129 0.000000 3.775269 2.409073 2.445226 2.827072 2.453320 1.380041 1.461604 0.000000 5.779579 4.817271 2.460940 1.424708 2.471738 3.794401 3.789024 4.251732 0.000000 3.514275 5.602368 3.754593 2.465761 1.423413 2.528744 4.328878 3.769336 2.823892 0.000000 6.818317 2.761435 1.477645 2.504268 3.825217 4.318860 2.474091 3.791480 2.883261 4.969805 0.000000 1.912141 4.891552 4.343227 3.882613 2.584237 1.502646 3.860558 2.483267 5.054994 3.013986 5.819907 0.000000 5.764106 6.075114 3.743139 2.455722 2.840421 4.298796 4.947709 5.102462 1.404814 2.436177 4.287990 5.263367 0.000000 4.765714 6.412634 4.257109 2.849767 2.464422 3.812385 5.174171 4.917541 2.453117 1.403071 5.166266 4.416660 1.418386 0.000000 3.949683 2.621945 3.412812 3.919527 3.462617 2.164751 2.162683 1.093874 5.344203 4.685508 4.632532 2.708215 6.181142 5.915444 0.000000 6.775362 4.952641 2.707478 2.189591 3.466900 4.677490 4.135331 4.900099 1.092229 3.915962 2.522029 6.025953 2.160004 3.436178 5.966186 0.000000 2.899018 6.235288 4.638548 3.456007 2.177310 2.757276 4.975158 4.126232 3.917626 1.094041 5.945525 2.649181 3.427010 2.162304 4.870332 5.009623 0.000000 7.048066 3.512484 2.135457 2.825232 4.180048 4.831438 3.206484 4.433506 2.869721 5.177494 1.104319 6.318423 4.200518 5.199471 5.301624 2.326157 6.184198 0.000000 7.449756 3.514709 2.136084 2.827177 4.183417 4.831043 3.208375 4.434043 2.869386 5.185720 1.104405 6.303000 4.202897 5.206360 5.301906 2.320576 6.202602 1.803072 0.000000 7.251663 2.190549 2.083377 3.382233 4.550052 4.738610 2.449197 3.905074 3.958137 5.816314 1.100275 6.200361 5.361254 6.160654 4.535613 3.615653 6.721340 1.799518 1.799632 0.000000 2.429685 4.864778 4.839069 4.651129 3.497460 2.166531 4.048847 2.591003 5.928299 4.088878 6.279847 1.097913 6.268016 5.488537 2.352065 6.834192 3.730223 6.864072 6.802208 6.485846 0.000000 2.426649 5.676664 4.884835 4.212882 2.839309 2.187171 4.592457 3.313739 5.207824 2.852949 6.341348 1.099748 5.191954 4.182273 3.615556 6.231069 2.266792 6.872349 6.665171 6.821572 1.806517 0.000000 6.754483 6.977617 4.621806 3.443657 3.935833 5.394131 5.912390 6.169008 2.163557 3.429668 4.911119 6.334923 1.095417 2.183061 7.253878 2.474953 4.332726 4.689966 4.691410 6.010175 7.351208 6.210248 0.000000 5.188012 7.491872 5.351342 3.944014 3.454692 4.697690 6.244376 5.893574 3.443111 2.171506 6.231842 5.055378 2.185123 1.094286 6.846362 4.335711 2.493412 6.215504 6.226050 7.241656 6.143506 4.664315 2.518057 0.000000 0.7676467 0.5270745 0.3288455 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5459 LenP2D= 18637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.08D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1014.16354519005 -1014.05820153489 0.105343655151 -1014.31350836317 -0.255306828273 -1014.36097895479 -0.047470591622 -1014.40344740969 -0.042468454900 -1014.40721011953 -0.003762709843 -1014.40776544892 -0.000555329385 -1014.40783019012 -0.000064741199 -1014.40783560828 -0.000005418162 -1014.40805268588 -0.000217077598 -1014.40805236086 0.000000325012 -1014.40805291018 -0.000000549314 -1014.40805299921 -0.000000089034 -1014.40805303902 -0.000000039808 -1014.40805304301 -0.000000003990 -1014.40805304318 -0.000000000174 -1014.40805304319 -0.000000000002 -1014.40805304319 -0.000000000007 -1014.40805304 18 1.010952843605e+03 -4.274053484614e+03 1.303566534622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17812827e+00 -6.11875851e-01 5.26427848e-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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.017953218 0.020608223 -0.034082599 0.075877918 -0.004991294 -0.001534558 -0.005872616 -0.004381946 -0.001093489 0.008024106 -0.007618979 -0.001200484 -0.001913643 0.003620134 0.000226679 -0.012692316 0.003379460 0.007305999 -0.059808932 -0.002285369 0.000315680 0.018684283 -0.003565970 -0.001071041 0.016734921 -0.002192135 -0.000484047 0.004239588 0.012762644 0.003397812 0.007945366 0.001967279 0.000198730 0.013192054 -0.004465290 0.035052044 -0.015834211 -0.001974817 -0.000242379 -0.011785674 -0.007248797 -0.000783423 -0.000387802 0.001953998 0.000843229 0.001503178 -0.002661223 -0.000316820 -0.000534034 0.000968739 -0.000354064 -0.002621114 -0.000184796 -0.001002002 -0.002529506 -0.000643939 0.001050019 -0.008255175 0.005275194 0.000912686 -0.002633779 -0.006157190 -0.002706160 0.002077889 -0.000617743 -0.004174832 -0.001102960 -0.002741364 -0.000429972 -0.004354323 0.001195180 0.000172993 0.075877918 0.014291543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1014.41964775961 -1014.41987926652 -0.000231506913 -1014.41978527371 0.000093992812 -1014.41988666560 -0.000101391887 -1014.41989185187 -0.000005186272 -1014.42003551092 -0.000143659057 -1014.42003572119 -0.000000210266 -1014.42003561919 0.000000101998 -1014.42003575616 -0.000000136964 -1014.42003575889 -0.000000002737 -1014.42003575914 -0.000000000246 -1014.42003575918 -0.000000000040 -1014.42003575917 0.000000000008 -1014.42003576 13 1.010373328683e+03 -4.245525155498e+03 1.289607472186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.693553 -18.737278 -14.065998 -10.008243 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57.401089 57.393564 57.403628 57.397918 57.403493 57.393281 57.380425 80.071752 105.842775 561.714169 1.010373328683D+03 PT921.800S Thu Mar 1 14:58:10 2018 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 Cl O N C C C C C C C C C C C H H H H H H H H H H 0.007738 -0.239817 -0.234793 0.231996 0.235363 0.516938 0.133083 -0.475459 -0.345286 -0.360582 -0.670985 -0.854191 -0.234714 -0.286593 0.257839 0.259221 0.258750 0.239208 0.237727 0.290827 0.287520 0.275733 0.234103 0.236373 0.00000 -9.97311 -9.95351 -9.93975 -9.93587 -9.92872 -9.92750 -9.92490 -9.92449 -9.91975 -9.17203 -6.99804 -6.98407 -6.98397 -0.95440 -0.88681 -0.80478 -0.78139 -0.74857 -0.69759 -0.69144 -0.67311 -0.62657 -0.59442 -0.57741 -0.54166 -0.50870 -0.49062 -0.45875 -0.43328 -0.43171 -0.42420 -0.41800 -0.40059 -0.39604 -0.38188 -0.37437 -0.36187 -0.35858 -0.35090 -0.34306 -0.32933 -0.32088 -0.28589 -0.27887 -0.26006 -0.25824 -0.23151 -0.21202 -0.20365 -0.10586 -0.05573 -0.05078 -0.01132 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22402 0.97417 1.01224 1.08228 0.93238 1.79962 1.79895 1.78851 0.22805 0.22829 0.22896 0.87813 0.86714 0.73650 0.91541 0.92800 0.69350 1.13252 0.85918 0.97207 0.86666 1.02839 1.29993 1.04509 0.23294 0.44340 0.39545 1.15922 0.83098 0.82502 0.73426 0.96789 0.97456 1.12877 0.06599 0.11309 0.41676 1.17436 0.81386 0.76161 0.35537 0.82664 0.94802 0.80229 -0.00185 -0.10260 0.18885 1.17428 0.81382 0.74794 0.48256 0.92422 0.89105 0.81330 -0.11147 -0.18569 0.21063 1.17441 0.81389 0.76162 0.33961 0.93428 0.88828 0.75894 -0.14273 -0.25186 0.21420 1.17451 0.81403 0.79038 0.23025 0.85327 0.88256 0.76581 0.05052 0.13451 0.17355 1.17437 0.81396 0.75292 0.58859 0.93887 0.91316 0.76840 0.05417 0.20205 0.24208 1.17432 0.81408 0.74814 0.53611 0.91881 0.92398 0.79279 0.02112 0.14801 0.26673 1.17437 0.81398 0.75272 0.57594 0.91369 0.94920 0.75237 0.03401 0.15552 0.24517 1.17421 0.81435 0.73229 0.72156 0.96933 0.78307 0.94755 0.23083 0.09412 0.19515 1.17441 0.81404 0.72332 0.90227 0.94184 0.88654 0.77328 0.28995 0.14795 0.14448 1.17443 0.81410 0.75617 0.54976 0.92539 0.93046 0.74308 0.04229 0.06634 0.23237 1.17438 0.81413 0.75172 0.53913 0.94254 0.90564 0.76819 0.15570 -0.01892 0.24166 0.50985 0.23354 0.51686 0.22642 0.51593 0.22492 0.50990 0.25086 0.51004 0.25276 0.50047 0.20770 0.51068 0.20717 0.50908 0.21359 0.51534 0.25200 0.51517 0.24966 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 Cl O N C C C C C C C C C C C H H H H H H H H H H -0.059965 -0.275629 -0.216553 0.233450 0.239355 0.509357 0.130609 -0.448566 -0.344074 -0.366968 -0.662462 -0.798070 -0.234372 -0.274168 0.256606 0.256725 0.259153 0.239238 0.237197 0.291827 0.282149 0.277325 0.232659 0.235176 0.00000 -1.28846666e+00 -8.15380901e-01 6.00283145e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2750 -2.0725 1.5258 4.1652 -98.0145 -79.6887 -91.1667 3.4337 -1.3183 8.0328 -8.3912 9.9346 -1.5434 3.4337 -1.3183 8.0328 -64.6292 -115.5185 16.3425 27.0981 -25.4367 6.1232 15.3700 -20.1962 21.9688 -2.8866 -1953.0509 -2269.7320 -207.0264 169.1430 -36.3270 176.5313 121.5823 -33.4380 45.1410 -627.2967 -352.6017 -409.9688 30.1713 -13.3240 27.8016 0 -1014.4200358 9.889E-9 2.599E-4 -6.2386589,7.3861102,-1.1474513,2.5528537,-0.9801533,5.972163 C01 [X(C11H10Cl1N1O1)] -1.2884667 -0.8153809 0.6002831 @ -0.000096366 0.000086798 -0.000244338 -0.001088230 0.000257068 0.000044443 -0.000046772 -0.000075316 0.000017690 -0.000220872 0.000100200 -0.000011676 0.000119236 -0.000199753 0.000006319 0.000254853 0.000159017 -0.000070175 0.001593729 -0.000333749 -0.000112056 -0.000466371 0.000237667 0.000030106 -0.000020323 -0.000050152 0.000000739 -0.000137037 -0.000004195 0.000008196 -0.000252792 -0.000035429 0.000002349 0.000062255 -0.000241093 0.000185142 0.000182174 -0.000209464 -0.000018327 -0.000042204 0.000257631 0.000047340 0.000075866 -0.000016945 0.000009937 0.000096135 -0.000040096 0.000003034 -0.000018266 -0.000007638 0.000019031 0.000050483 0.000016809 -0.000018618 0.000047533 0.000019048 0.000017788 -0.000006501 -0.000043564 -0.000014429 -0.000055507 0.000056165 0.000065516 0.000030256 0.000087673 0.000024298 -0.000033087 0.000008039 0.000010563 -0.000028192 -0.000028720 -0.000002872 197.57679999999993 AuxInfo=1/0/N:11,14,13,10,9,8,12,6,5,4,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:24ClO1NC3C3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;s4;s5;s2s3;s6s7;s4;s5;s3;s1s6;s9;s10s13;s8;s9;s10;s11;s11;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000268320 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H10ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.57679999999993 0 1 AuxInfo=1/0/N:11,14,13,10,9,8,12,6,5,4,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:24ClO1NC3C3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;s4;s5;s2s3;s6s7;s4;s5;s3;s1s6;s9;s10s13;s8;s9;s10;s11;s11;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15329.inp" -scrdir="/scratch/" chk=000268320-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268320 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 14 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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| 0.001589 0.000263 0.010662 0.003521 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.204463e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 931.1243136213 168 388 168 54 54 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 24 24 24 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 0 197.57679999999993 AuxInfo=1/0/N:11,14,13,10,9,8,12,6,5,4,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:24ClO1NC3C3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;s4;s5;s2s3;s6s7;s4;s5;s3;s1s6;s9;s10s13;s8;s9;s10;s11;s11;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.040780 0.000000 5.395835 2.356351 0.000000 4.796999 3.647412 1.407352 0.000000 3.507647 4.179907 2.466901 1.440155 0.000000 2.837253 3.667275 2.841630 2.491145 1.458815 0.000000 5.034799 1.273845 1.429528 2.492172 2.906154 2.503129 0.000000 3.775269 2.409072 2.445226 2.827072 2.453320 1.380042 1.461604 0.000000 5.779580 4.817270 2.460940 1.424708 2.471738 3.794401 3.789023 4.251732 0.000000 3.514276 5.602368 3.754593 2.465761 1.423414 2.528744 4.328878 3.769337 2.823892 0.000000 6.818317 2.761435 1.477644 2.504268 3.825217 4.318860 2.474091 3.791479 2.883260 4.969805 0.000000 1.912140 4.891552 4.343227 3.882614 2.584237 1.502646 3.860558 2.483268 5.054995 3.013987 5.819907 0.000000 5.764106 6.075114 3.743138 2.455721 2.840421 4.298795 4.947709 5.102461 1.404814 2.436177 4.287990 5.263367 0.000000 4.765714 6.412634 4.257110 2.849767 2.464422 3.812385 5.174171 4.917542 2.453117 1.403071 5.166266 4.416660 1.418386 0.000000 3.949683 2.621945 3.412812 3.919527 3.462616 2.164750 2.162683 1.093873 5.344203 4.685508 4.632531 2.708215 6.181141 5.915444 0.000000 6.775362 4.952641 2.707478 2.189590 3.466901 4.677491 4.135331 4.900099 1.092228 3.915962 2.522030 6.025954 2.160003 3.436178 5.966185 0.000000 2.899018 6.235287 4.638548 3.456007 2.177310 2.757275 4.975157 4.126232 3.917626 1.094040 5.945524 2.649181 3.427009 2.162304 4.870331 5.009623 0.000000 7.048066 3.512484 2.135457 2.825232 4.180048 4.831439 3.206484 4.433506 2.869721 5.177494 1.104319 6.318424 4.200518 5.199471 5.301624 2.326158 6.184197 0.000000 7.449756 3.514709 2.136085 2.827176 4.183417 4.831043 3.208376 4.434043 2.869385 5.185720 1.104405 6.303001 4.202897 5.206360 5.301906 2.320577 6.202602 1.803072 0.000000 7.251663 2.190549 2.083377 3.382234 4.550052 4.738611 2.449197 3.905074 3.958136 5.816315 1.100275 6.200362 5.361254 6.160654 4.535613 3.615653 6.721340 1.799519 1.799632 0.000000 2.429685 4.864778 4.839069 4.651130 3.497460 2.166531 4.048847 2.591004 5.928300 4.088879 6.279847 1.097913 6.268016 5.488538 2.352065 6.834193 3.730223 6.864073 6.802209 6.485847 0.000000 2.426649 5.676664 4.884836 4.212882 2.839309 2.187171 4.592457 3.313740 5.207825 2.852950 6.341348 1.099749 5.191954 4.182274 3.615556 6.231069 2.266792 6.872350 6.665171 6.821573 1.806518 0.000000 6.754484 6.977617 4.621806 3.443657 3.935834 5.394132 5.912390 6.169008 2.163558 3.429668 4.911119 6.334924 1.095418 2.183061 7.253878 2.474953 4.332726 4.689966 4.691410 6.010175 7.351209 6.210248 0.000000 5.188012 7.491871 5.351342 3.944014 3.454692 4.697690 6.244376 5.893575 3.443112 2.171506 6.231842 5.055378 2.185123 1.094286 6.846361 4.335711 2.493412 6.215504 6.226050 7.241656 6.143507 4.664315 2.518057 0.000000 C11H10ClNO 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 0 197.57679999999993 AuxInfo=1/0/N:11,14,13,10,9,8,12,6,5,4,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:24ClO1NC3C3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;s4;s5;s2s3;s6s7;s4;s5;s3;s1s6;s9;s10s13;s8;s9;s10;s11;s11;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7676468 0.5270745 0.3288454 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= 5886 NPrTT= 29726 LenC2= 5459 LenP2D= 18637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.08D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1014.17789932411 -1013.72940726630 0.448492057813 -1014.15020480275 -0.420797536454 -1014.37859666797 -0.228391865219 -1014.39995374555 -0.021357077582 -1014.41836358852 -0.018409842968 -1014.41981791607 -0.001454327556 -1014.41997110269 -0.000153186618 -1014.42003747339 -0.000066370693 -1014.42003859967 -0.000001126290 -1014.42004055042 -0.000001950744 -1014.42006211789 -0.000021567470 -1014.42006246339 -0.000000345498 -1014.42006212819 0.000000335198 -1014.42006260423 -0.000000476043 -1014.42006263503 -0.000000030799 -1014.42006263565 -0.000000000624 -1014.42006263572 -0.000000000070 -1014.42006263577 -0.000000000045 -1014.42006263577 0.000000000000 -1014.42006264 20 1.010373115738e+03 -4.245524558409e+03 1.289607066414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190871. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.21D-15 1.33D-09 XBig12= 6.71D+02 1.84D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.21D-15 1.33D-09 XBig12= 1.50D+02 2.32D+00. 72 vectors produced by pass 2 Test12= 8.21D-15 1.33D-09 XBig12= 6.96D-01 8.08D-02. 72 vectors produced by pass 3 Test12= 8.21D-15 1.33D-09 XBig12= 3.99D-04 1.94D-03. 57 vectors produced by pass 4 Test12= 8.21D-15 1.33D-09 XBig12= 7.83D-08 3.48D-05. 11 vectors produced by pass 5 Test12= 8.21D-15 1.33D-09 XBig12= 7.17D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 8.21D-15 1.33D-09 XBig12= 1.28D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 358 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.660 11.307 187.401 4.887 -4.255 72.652 319.151 60.649 451.744 11.979 -12.272 121.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1143.100S Thu Mar 1 15:03:03 2018 -100.69356 -18.73728 -14.06600 -10.00824 -9.97527 -9.97311 -9.95351 -9.93976 -9.93587 -9.92872 -9.92751 -9.92491 -9.92450 -9.91975 -9.17203 -6.99804 -6.98408 -6.98398 -0.95440 -0.88682 -0.80478 -0.78140 -0.74858 -0.69759 -0.69144 -0.67311 -0.62657 -0.59442 -0.57741 -0.54167 -0.50870 -0.49063 -0.45876 -0.43328 -0.43171 -0.42420 -0.41800 -0.40060 -0.39604 -0.38188 -0.37437 -0.36187 -0.35858 -0.35090 -0.34306 -0.32934 -0.32088 -0.28589 -0.27887 -0.26006 -0.25824 -0.23151 -0.21202 -0.20365 -0.10586 -0.05573 -0.05079 -0.01132 0.03205 0.06529 0.07739 0.09219 0.09767 0.10808 0.11476 0.11847 0.12904 0.13551 0.14850 0.15759 0.16401 0.16549 0.17353 0.19479 0.20335 0.21199 0.21619 0.23065 0.23641 0.24180 0.25051 0.26623 0.27146 0.27340 0.29491 0.30680 0.30980 0.32012 0.32334 0.34104 0.34438 0.35365 0.35566 0.36692 0.37452 0.39149 0.39618 0.40035 0.40297 0.40838 0.41754 0.43449 0.44900 0.46816 0.47152 0.47789 0.50235 0.50879 0.52292 0.55272 0.56648 0.58010 0.61102 0.61718 0.62814 0.66362 0.67722 0.68963 0.71168 0.72817 0.75391 0.77151 0.78865 0.79367 0.84693 0.85642 0.88101 0.90478 0.93601 0.94994 0.96310 0.98673 0.99191 1.00364 1.02561 1.05522 1.06695 1.09589 1.11567 1.14621 1.15982 1.17216 1.17541 1.20964 1.29345 1.32232 1.33842 1.46318 1.50224 1.71101 5.90131 5.91240 5.92123 8.65882 22.25684 22.45818 22.50570 22.55066 22.56807 22.57984 22.60134 22.66460 22.67280 22.73241 22.76710 31.50747 41.57164 217.53129 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 Cl O N C C C C C C C C C C C H H H H H H H H H H -0.060000 -0.275587 -0.216358 0.233395 0.239233 0.509413 0.130545 -0.448718 -0.343976 -0.366917 -0.662646 -0.798049 -0.234408 -0.274107 0.256655 0.256720 0.259121 0.239281 0.237225 0.291896 0.282152 0.277321 0.232660 0.235145 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O N C C C C C C C C C C C -0.060000 -0.275587 -0.216358 0.233395 0.239233 0.509413 0.130545 -0.192063 -0.087256 -0.107796 0.105757 -0.238575 -0.001748 -0.038961 0.00000 -2.20530429e-01 1.50615219e+00 6.07088709e-01 1.65660015e+02 1.13068717e+01 1.87400834e+02 4.88738331e+00 -4.25481151e+00 7.26523296e+01 0.0005 0.0006 0.0014 2.1334 6.2053 8.3768 61.2631 67.9836 103.4588 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 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 61.2569 67.9769 103.4579 125.1353 194.1206 222.0485 242.8490 279.1282 309.8432 329.0460 384.0845 410.9829 439.3068 469.9269 507.1010 529.0798 571.0484 590.6536 660.3797 675.8492 696.0258 711.4349 758.6929 773.4897 783.8774 861.7667 884.2970 900.3909 934.9742 946.0692 984.9376 1043.8172 1049.3478 1085.1224 1122.0691 1131.7934 1145.2857 1169.5334 1183.2627 1223.1924 1258.0284 1269.0985 1302.9884 1321.3898 1383.6719 1405.5534 1423.2008 1447.9079 1463.2764 1473.7112 1498.4159 1502.3504 1553.9798 1568.8359 1620.7598 1640.5310 2989.9057 3067.2906 3078.0394 3119.5506 3138.9053 3148.9387 3152.8930 3170.3297 3170.7910 3182.9437 6.0228 6.8731 6.7697 3.4555 5.2440 1.7449 1.8194 3.0784 3.5505 4.4502 4.2350 4.3366 5.5293 5.6810 5.5355 3.4844 4.7520 5.0207 6.5339 3.3588 5.7223 5.7673 1.7368 2.2038 4.1620 1.5741 1.6098 2.2969 1.7986 1.3796 1.3265 3.3966 3.0273 3.4352 1.3157 1.2393 1.6724 2.0016 1.0961 1.7799 1.2379 1.7178 1.9602 3.0009 3.3992 3.5394 1.4151 2.5640 1.1357 1.1584 1.0510 2.4700 7.3637 6.7877 6.3119 8.0464 1.0343 1.0581 1.1024 1.0992 1.0862 1.1084 1.0916 1.0932 1.0958 1.0966 0.0133 0.0187 0.0427 0.0319 0.1164 0.0507 0.0632 0.1413 0.2008 0.2839 0.3681 0.4316 0.6287 0.7392 0.8387 0.5747 0.9130 1.0320 1.6789 0.9039 1.6333 1.7199 0.5890 0.7768 1.5068 0.6888 0.7417 1.0971 0.9264 0.7275 0.7582 2.1804 1.9640 2.3832 0.9760 0.9353 1.2925 1.6131 0.9042 1.5690 1.1543 1.6301 1.9608 3.0872 3.8344 4.1198 1.6888 3.1670 1.4328 1.4823 1.3903 3.2846 10.4769 9.8431 9.7689 12.7591 5.4476 5.8654 6.1539 6.3023 6.3057 6.4757 6.3934 6.4735 6.4911 6.5458 0.7041 4.1506 2.4972 0.3886 3.0836 1.6800 4.4524 1.3284 0.9970 1.4206 9.2188 4.2679 3.2059 3.3753 6.8125 5.5377 7.2205 29.3526 13.7177 2.0083 10.8289 9.8918 63.8073 41.2923 5.6932 0.4298 16.5240 13.6476 3.4218 1.7234 0.1423 4.2377 15.3050 3.3739 0.2146 15.0966 6.4044 2.7554 0.6809 6.0739 16.2252 9.5890 27.7612 7.5735 24.2050 9.1451 18.8492 77.7223 9.6808 64.1327 19.2263 9.8476 86.2511 151.7511 4.1103 239.1877 37.9962 15.4463 22.6412 1.4694 2.0530 8.1685 6.1547 2.6987 17.8590 10.7272 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.13 0.17 0.15 -0.10 0.00 -0.04 -0.06 0.00 0.07 -0.02 -0.02 0.00 0.00 -0.06 -0.09 -0.03 -0.07 -0.12 -0.07 -0.02 -0.05 -0.05 -0.05 -0.14 0.01 0.00 0.03 0.04 -0.08 -0.15 -0.10 0.04 0.27 -0.04 -0.10 -0.05 0.05 -0.03 -0.04 0.06 -0.06 -0.13 -0.07 -0.07 -0.17 0.00 0.03 0.09 0.04 -0.11 -0.22 -0.22 0.02 0.28 0.04 0.09 0.33 -0.14 0.06 0.35 -0.05 -0.14 -0.19 -0.14 -0.22 0.10 0.07 -0.01 -0.03 0.09 -0.08 -0.18 -0.09 0.25 -0.05 -0.12 0.00 0.23 0.01 -0.02 -0.06 0.04 -0.04 -0.05 0.02 -0.08 0.05 -0.01 -0.09 0.03 -0.06 -0.03 0.11 -0.05 -0.07 0.07 0.10 -0.02 -0.12 0.05 -0.10 0.13 0.04 0.02 -0.20 0.01 -0.12 -0.07 0.12 -0.04 -0.06 0.09 -0.08 0.09 -0.08 -0.08 0.07 0.12 0.01 -0.22 0.03 -0.13 0.23 0.16 -0.01 -0.24 -0.02 0.07 -0.28 0.01 0.04 -0.19 0.05 -0.17 -0.29 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