Gaussian 09 GINC-KIMIK2072 CBGUSER 000278052 EM64L-G09RevD.01 25-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 292.50419999999986 0 1 AuxInfo=1/0/N:17,12,14,11,13,18,7,6,9,15,16,8,10,3,1,2,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:24ClClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s5s6;s7;s4s5s9;s6;s7;s8;s9;s1s11;s2s13s15;s12;s3s14s17;s5;s11;s12;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4694.inp" -scrdir="/scratch/" chk=000278052.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 000278052 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R26 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 11 11 12 12 13 13 14 14 15 17 17 15 16 18 10 8 10 19 7 8 11 9 12 13 10 14 15 20 17 21 16 22 18 23 16 18 24 1.7109 1.7121 1.7193 1.2152 1.4052 1.4274 1.0256 1.4633 1.4218 1.4095 1.4112 1.4143 1.4168 1.4778 1.4082 1.389 1.0951 1.3885 1.092 1.3855 1.0909 1.3887 1.0966 1.4088 1.4053 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 7 7 8 6 6 9 5 5 6 7 7 10 4 4 5 6 6 15 7 7 17 8 8 16 9 9 18 1 1 11 2 2 13 12 12 18 3 3 14 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 19 19 8 11 11 9 12 12 6 13 13 10 14 14 5 9 9 15 20 20 17 21 21 16 22 22 18 23 23 11 16 16 13 15 15 18 24 24 14 17 17 123.5542 119.2013 117.2445 119.4939 122.0987 118.4074 119.4618 121.9329 118.6053 119.9172 119.2243 120.8584 121.5244 120.8547 117.621 117.0561 126.8954 116.0485 120.6178 119.7514 119.6307 120.8957 119.6372 119.4671 119.0127 120.6651 120.3222 118.8354 119.6521 121.5125 119.98 119.7008 120.3192 119.7464 119.4692 120.7844 119.2675 120.7099 120.0226 119.4771 118.9815 121.5414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 D64 10 10 19 19 8 8 19 19 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 9 9 5 5 6 6 7 7 14 14 7 7 10 10 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 1 1 11 11 12 12 24 24 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 8 8 8 8 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 6 13 6 13 4 9 4 9 9 12 9 12 5 13 5 13 15 20 15 20 10 14 10 14 17 21 17 21 16 22 16 22 4 5 4 5 18 23 18 23 1 16 1 16 18 24 18 24 2 15 2 15 3 17 3 17 2 13 2 13 3 14 3 14 -0.0114 179.9896 179.9923 -0.0067 179.9873 0.0271 -0.0164 -179.9765 0.0111 -179.9869 -179.9959 0.0061 -0.0087 179.9902 179.9981 -0.003 -179.9904 0.0019 0.0027 179.9949 0.0057 -179.9993 -179.9962 -0.0012 -179.9995 -0.0048 0.0025 179.9971 -179.999 0.0054 0.002 -179.9936 -179.9796 -0.024 0.0252 179.9808 -0.0031 -179.9968 179.992 -0.0016 179.9907 -0.0014 -0.0016 -179.9937 0.0006 179.9944 -179.9941 -0.0003 -179.9929 -0.0007 0.0027 179.9949 -179.9891 0.0063 0.0044 179.9998 0.0005 -179.9918 179.9926 0.0004 179.9903 -0.0051 -0.0035 -179.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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= 8778 NPrTT= 43758 LenC2= 7426 LenP2D= 24090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.66D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01181 0.01308 0.01480 0.01568 0.01630 0.01692 0.01730 0.01802 0.01822 0.02019 0.02033 0.02035 0.02053 0.02084 0.02094 0.02106 0.02126 0.02130 0.02137 0.02176 0.02177 0.15643 0.16000 0.16000 0.16000 0.16007 0.16035 0.19491 0.22475 0.23161 0.23655 0.24012 0.24525 0.24755 0.25000 0.25000 0.25000 0.25000 0.25016 0.26659 0.27577 0.33954 0.34063 0.34214 0.34380 0.34543 0.34555 0.34644 0.34816 0.35828 0.38418 0.39721 0.40761 0.41002 0.41427 0.42909 0.43445 0.43542 0.44317 0.44386 0.45797 0.46389 0.46463 0.47347 0.49552 0.93935 RFO step: Lambda=-1.10848003D-04 EMin= 1.18107331D-02 1 2 3 0.00224642 0.00000902 0.00000000 0.00000488 0.00000195 0.00000195 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 R26 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 D57 D58 D59 D60 D61 D62 D63 D64 3.40853 3.40426 3.41942 2.39056 2.64563 2.66264 1.93661 2.77774 2.70263 2.68241 2.70609 2.69455 2.67872 2.81496 2.67866 2.65089 2.06586 2.65200 2.06770 2.65088 2.06981 2.64660 2.06764 2.68484 2.67971 2.06843 2.19878 2.08297 2.00144 2.07190 2.15685 2.05444 2.08100 2.14734 2.05484 2.08914 2.08812 2.10592 2.12841 2.11384 2.04094 2.10379 2.18225 1.99714 2.12628 2.10036 2.05654 2.11789 2.10310 2.06219 2.09932 2.09994 2.08393 2.08400 2.06607 2.13312 2.07978 2.11518 2.08822 2.07503 2.11597 2.09218 2.08698 2.10225 2.09396 2.09484 2.07951 2.10883 0.00000 3.14158 -3.14156 0.00002 -3.14140 -0.00006 0.00016 3.14151 0.00000 3.14159 -3.14154 0.00005 0.00003 -3.14155 3.14157 0.00000 3.14155 0.00000 0.00001 -3.14154 -0.00006 3.14158 3.14153 -0.00002 -3.14159 0.00004 0.00000 -3.14155 -3.14158 -0.00001 -0.00001 3.14157 3.14142 0.00009 -0.00022 -3.14155 0.00002 3.14157 -3.14153 0.00002 -3.14155 0.00000 0.00000 3.14155 0.00000 -3.14155 3.14156 0.00000 3.14156 0.00001 -0.00002 -3.14156 3.14156 -0.00001 0.00001 -3.14156 -0.00001 3.14154 -3.14156 -0.00001 -3.14157 0.00000 -0.00001 3.14156 0.00170 0.00138 0.00212 0.00172 0.00032 -0.00176 0.00004 0.00045 0.00045 -0.00028 -0.00035 -0.00064 -0.00018 -0.00121 -0.00031 -0.00066 -0.00031 0.00016 -0.00026 -0.00073 -0.00035 -0.00174 0.00005 -0.00241 -0.00172 -0.00034 -0.00028 -0.00003 0.00031 0.00006 0.00001 -0.00007 0.00003 0.00017 -0.00020 -0.00055 0.00028 0.00027 -0.00068 0.00035 0.00033 -0.00032 -0.00111 0.00142 -0.00089 0.00047 0.00042 -0.00004 0.00004 0.00000 -0.00096 0.00059 0.00037 -0.00102 0.00030 0.00072 -0.00088 -0.00005 0.00093 -0.00082 0.00010 0.00072 -0.00076 0.00036 0.00041 -0.00085 -0.00082 0.00167 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00990 0.00951 0.01007 0.00430 -0.00157 -0.00601 0.00081 -0.00255 0.00184 -0.00104 0.00091 -0.00070 -0.00082 0.00154 -0.00023 -0.00032 0.00085 0.00031 0.00079 -0.00029 0.00054 -0.00045 -0.00002 -0.00374 -0.00036 0.00022 0.00033 0.00080 -0.00113 0.00025 -0.00067 0.00043 -0.00078 -0.00035 0.00113 -0.00010 0.00013 -0.00003 -0.00086 -0.00057 0.00143 -0.00103 -0.00013 0.00116 -0.00173 0.00188 -0.00016 -0.00029 0.00117 -0.00087 -0.00123 0.00169 -0.00046 -0.00125 -0.00160 0.00285 0.00014 -0.00177 0.00163 0.00013 -0.00106 0.00093 -0.00141 -0.00006 0.00147 -0.00101 -0.00139 0.00240 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00005 0.00002 -0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00005 -0.00004 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00123 0.00031 0.00271 0.00021 0.00199 -0.00113 -0.00058 0.00405 0.00068 0.00056 -0.00093 -0.00071 0.00034 -0.00535 -0.00036 -0.00112 -0.00187 0.00068 -0.00148 -0.00119 -0.00150 -0.00382 0.00012 -0.00353 -0.00408 -0.00132 -0.00096 -0.00107 0.00203 0.00038 -0.00011 -0.00027 0.00101 0.00080 -0.00181 -0.00248 0.00038 0.00210 -0.00284 0.00274 0.00010 0.00077 -0.00566 0.00489 -0.00270 0.00118 0.00152 0.00077 -0.00065 -0.00012 -0.00349 0.00181 0.00167 -0.00449 0.00208 0.00241 -0.00442 0.00195 0.00247 -0.00412 0.00223 0.00188 -0.00293 0.00184 0.00109 -0.00300 -0.00272 0.00572 -0.00013 -0.00011 -0.00011 -0.00008 -0.00063 0.00038 -0.00065 0.00036 0.00009 0.00013 -0.00005 -0.00001 -0.00012 -0.00015 0.00001 -0.00001 0.00013 0.00006 -0.00001 -0.00009 0.00018 0.00007 0.00014 0.00003 -0.00005 -0.00008 -0.00001 -0.00004 0.00001 0.00002 0.00003 0.00005 0.00066 -0.00040 0.00077 -0.00030 -0.00005 0.00004 -0.00015 -0.00006 -0.00008 0.00001 -0.00001 0.00008 -0.00001 -0.00005 0.00003 -0.00002 0.00005 -0.00003 0.00004 -0.00005 0.00008 0.00004 -0.00002 -0.00006 0.00001 0.00010 -0.00008 0.00001 -0.00005 -0.00001 0.00000 0.00004 0.01113 0.00982 0.01278 0.00452 0.00043 -0.00715 0.00024 0.00150 0.00251 -0.00048 -0.00002 -0.00141 -0.00049 -0.00381 -0.00059 -0.00145 -0.00102 0.00099 -0.00069 -0.00148 -0.00095 -0.00427 0.00010 -0.00727 -0.00444 -0.00109 -0.00063 -0.00027 0.00090 0.00062 -0.00078 0.00015 0.00023 0.00045 -0.00068 -0.00258 0.00052 0.00207 -0.00370 0.00217 0.00153 -0.00026 -0.00579 0.00605 -0.00442 0.00306 0.00136 0.00047 0.00051 -0.00099 -0.00472 0.00350 0.00122 -0.00574 0.00048 0.00526 -0.00429 0.00018 0.00411 -0.00399 0.00117 0.00282 -0.00434 0.00178 0.00255 -0.00401 -0.00411 0.00812 -0.00011 -0.00009 -0.00009 -0.00007 -0.00061 0.00033 -0.00063 0.00031 0.00006 0.00010 -0.00006 -0.00002 -0.00010 -0.00012 0.00002 0.00000 0.00011 0.00005 -0.00002 -0.00007 0.00017 0.00008 0.00013 0.00004 -0.00005 -0.00007 -0.00001 -0.00003 0.00001 0.00001 0.00003 0.00003 0.00063 -0.00035 0.00072 -0.00026 -0.00004 0.00003 -0.00013 -0.00005 -0.00005 0.00001 0.00000 0.00007 -0.00001 -0.00003 0.00000 -0.00002 0.00003 -0.00003 0.00003 -0.00003 0.00005 0.00002 -0.00003 -0.00006 0.00001 0.00008 -0.00006 0.00001 -0.00002 0.00000 0.00000 0.00003 3.41965 3.41408 3.43220 2.39508 2.64605 2.65549 1.93684 2.77925 2.70514 2.68193 2.70607 2.69313 2.67823 2.81115 2.67807 2.64944 2.06484 2.65299 2.06701 2.64941 2.06885 2.64233 2.06774 2.67757 2.67527 2.06734 2.19815 2.08270 2.00234 2.07253 2.15607 2.05459 2.08123 2.14780 2.05416 2.08656 2.08864 2.10799 2.12472 2.11600 2.04247 2.10353 2.17646 2.00319 2.12186 2.10342 2.05790 2.11836 2.10362 2.06121 2.09460 2.10344 2.08514 2.07825 2.06654 2.13839 2.07550 2.11536 2.09233 2.07104 2.11715 2.09500 2.08265 2.10403 2.09651 2.09083 2.07540 2.11695 -0.00011 3.14149 3.14153 -0.00005 3.14118 0.00027 -0.00047 -3.14137 0.00006 -3.14149 3.14158 0.00003 -0.00007 3.14152 3.14159 -0.00001 -3.14153 0.00005 -0.00001 3.14157 0.00011 -3.14153 -3.14152 0.00003 3.14154 -0.00003 -0.00001 -3.14158 -3.14158 0.00000 0.00002 -3.14158 -3.14114 -0.00026 0.00050 3.14137 -0.00002 -3.14158 3.14152 -0.00003 3.14159 0.00002 0.00000 -3.14157 -0.00001 -3.14159 3.14157 -0.00002 -3.14159 -0.00002 0.00002 3.14159 -3.14158 0.00001 -0.00003 3.14156 0.00000 -3.14157 3.14157 0.00000 -3.14159 0.00001 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002414 0.000604 0.009709 0.002250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.012209e-04 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 R26 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 11 11 12 12 13 13 14 14 15 17 17 15 16 18 10 8 10 19 7 8 11 9 12 13 10 14 15 20 17 21 16 22 18 23 16 18 24 1.8037 1.8015 1.8095 1.265 1.4 1.409 1.0248 1.4699 1.4302 1.4195 1.432 1.4259 1.4175 1.4896 1.4175 1.4028 1.0932 1.4034 1.0942 1.4028 1.0953 1.4005 1.0941 1.4208 1.418 1.0946 -DE/DX = 0.0017|-DE/DX = 0.0014|-DE/DX = 0.0021|-DE/DX = 0.0017|-DE/DX = 0.0003|-DE/DX = -0.0018|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0012|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0017|-DE/DX = 0.0001|-DE/DX = -0.0024|-DE/DX = -0.0017|-DE/DX = -0.0003 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 8 8 10 7 7 8 6 6 9 5 5 6 7 7 10 4 4 5 6 6 15 7 7 17 8 8 16 9 9 18 1 1 11 2 2 13 12 12 18 3 3 14 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 19 19 8 11 11 9 12 12 6 13 13 10 14 14 5 9 9 15 20 20 17 21 21 16 22 22 18 23 23 11 16 16 13 15 15 18 24 24 14 17 17 125.9806 119.3454 114.6739 118.7112 123.5782 117.7105 119.2326 123.0337 117.7337 119.6988 119.6406 120.6606 121.949 121.114 116.937 120.5384 125.0338 114.4277 121.827 120.3417 117.8313 121.3461 120.4989 118.1551 120.2823 120.3175 119.4002 119.4041 118.377 122.2188 119.1628 121.1909 119.6463 118.8905 121.2363 119.8732 119.5752 120.4499 119.9749 120.0258 119.1474 120.8269 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = 0.0014|-DE/DX = -0.0009|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = -0.001|-DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = 0.0009|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = 0.0017 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 D57 D58 D59 D60 D61 D62 D63 10 10 19 19 8 8 19 19 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 9 9 5 5 6 6 7 7 14 14 7 7 10 10 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 1 1 11 11 12 12 24 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 8 8 8 8 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 6 13 6 13 4 9 4 9 9 12 9 12 5 13 5 13 15 20 15 20 10 14 10 14 17 21 17 21 16 22 16 22 4 5 4 5 18 23 18 23 1 16 1 16 18 24 18 24 2 15 2 15 3 17 3 17 2 13 2 13 3 14 3 0.0 179.9992 180.0017 0.0009 180.0111 -0.0034 0.0094 -180.005 0.0 -180.0001 180.0031 0.003 0.0018 180.0026 179.9989 -0.0003 -180.0026 -0.0002 0.0004 180.0029 -0.0036 -180.001 -180.0035 -0.0009 180.0004 0.0023 0.0002 -179.9978 -179.9995 -0.0004 -0.0003 -180.0012 -180.01 0.0051 -0.0126 180.0026 0.0012 -180.0012 180.0037 0.0013 180.0026 0.0 0.0002 -180.0024 0.0001 -179.9978 179.9982 0.0003 -180.0019 0.0008 -0.001 180.0017 -180.0021 -0.0008 0.0003 180.0016 -0.0006 -180.0033 180.0021 -0.0007 -179.9985 0.0002 -0.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.50419999999986 AuxInfo=1/0/N:17,12,14,11,13,18,7,6,9,15,16,8,10,3,1,2,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:24ClClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s5s6;s7;s4s5s9;s6;s7;s8;s9;s1s11;s2s13s15;s12;s3s14s17;s5;s11;s12;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.098779 0.000000 9.410511 10.512519 0.000000 7.981680 7.369158 5.379809 0.000000 5.909833 5.116884 6.418635 2.256588 0.000000 4.004325 4.529995 5.984126 4.114624 2.447241 0.000000 5.200431 5.993029 4.521048 3.661094 2.843580 1.463277 0.000000 4.504651 3.995887 6.782028 3.560551 1.405235 1.421759 2.492208 0.000000 6.458064 6.781844 3.993246 2.411751 2.464541 2.482756 1.411229 2.857370 0.000000 6.811363 6.443833 5.154513 1.215165 1.427437 2.903631 2.521141 2.495930 1.477759 0.000000 2.689098 3.993723 6.853013 5.521520 3.720517 1.409480 2.513903 2.432022 3.783727 4.312310 0.000000 5.429946 6.863602 3.985339 4.838396 4.257582 2.516039 1.414252 3.797128 2.429564 3.800236 2.960286 0.000000 3.994693 2.684111 8.186252 4.689648 2.434397 2.468872 3.798729 1.416850 4.274016 3.770233 2.819129 4.983725 0.000000 7.652438 8.178040 2.689696 2.873448 3.742381 3.782277 2.452161 4.265237 1.408220 2.469100 4.964744 2.810749 5.681615 0.000000 1.710852 2.699854 8.215701 6.287150 4.199052 2.431080 3.782438 2.793838 4.913561 5.132181 1.388995 4.349014 2.429464 6.195342 0.000000 2.701911 1.712067 8.800557 5.935574 3.693731 2.818063 4.280990 2.414760 5.106236 4.909789 2.426902 5.187779 1.385457 6.491661 1.408838 0.000000 6.785078 8.227183 2.696770 5.085056 5.096018 3.786529 2.438161 4.930196 2.803274 4.280473 4.348586 1.388493 6.217499 2.438306 5.737101 6.537444 0.000000 7.771659 8.793385 1.719335 4.259530 4.872354 4.264793 2.801759 5.101332 2.407898 3.743633 5.168502 2.410566 6.494125 1.388713 6.517262 7.081376 1.405339 0.000000 6.466242 5.168575 7.252354 2.455587 1.025579 3.370915 3.869140 2.105407 3.390662 2.104697 4.534295 5.283072 2.619666 4.562931 4.780473 3.996950 6.094382 5.779552 0.000000 2.835323 4.852229 6.608897 6.182891 4.613442 2.172067 2.745710 3.429159 4.146262 4.970635 1.095126 2.625203 3.914164 5.112238 2.152375 3.417419 3.956338 5.015983 5.499660 0.000000 4.743896 6.616681 4.844311 5.796103 4.903195 2.743881 2.172562 4.155189 3.421165 4.688302 2.624820 1.092016 5.126104 3.902749 3.957965 5.032727 2.147597 3.400644 5.915306 1.923731 0.000000 4.854925 2.838433 8.894313 4.798107 2.674839 3.458855 4.675579 2.184941 4.909301 4.101790 3.909972 5.945624 1.090853 6.289098 3.419335 2.153016 7.113695 7.243965 2.419483 5.004981 6.169430 0.000000 8.608561 8.873800 2.863599 2.564558 4.075121 4.652953 3.440638 4.885983 2.171077 2.659838 5.922613 3.907308 6.274311 1.096593 7.084026 7.229410 3.438309 2.173243 4.716486 6.155685 4.999318 6.734659 0.000000 7.223079 8.976881 2.840383 6.155608 6.165538 4.674694 3.431816 5.909805 3.895650 5.372643 5.006767 2.161170 7.139141 3.421729 6.382385 7.323448 1.092451 2.169041 7.171188 4.407052 2.483613 8.080590 4.333891 0.000000 0.7066493 0.1516524 0.1248571 -10.02396 -9.98829 -9.98607 -9.98169 -9.97934 -9.95158 -9.94894 -9.94542 -9.94172 -9.94085 -9.94006 -9.93685 -9.93475 -9.20945 -9.20574 -9.20188 -7.03497 -7.03129 -7.02721 -7.02136 -7.02039 -7.01751 -7.01678 -7.01383 -7.01306 -0.99684 -0.89556 -0.87056 -0.85027 -0.82052 -0.80703 -0.78331 -0.73045 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18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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AuxInfo=1/0/N:17,12,14,11,13,18,7,6,9,15,16,8,10,3,1,2,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:24ClClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s5s6;s7;s4s5s9;s6;s7;s8;s9;s1s11;s2s13s15;s12;s3s14s17;s5;s11;s12;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.289064 0.000000 9.658916 10.772919 0.000000 8.180063 7.508583 5.434445 0.000000 6.028746 5.197428 6.499494 2.323138 0.000000 4.113062 4.655553 6.123879 4.201579 2.447323 0.000000 5.313398 6.124213 4.654459 3.729441 2.830876 1.469919 0.000000 4.628740 4.095774 6.900073 3.633316 1.400006 1.430170 2.495166 0.000000 6.588624 6.896704 4.106089 2.445970 2.437254 2.503436 1.431999 2.856296 0.000000 6.951117 6.532620 5.258772 1.265030 1.409007 2.938153 2.554822 2.502636 1.489613 0.000000 2.772566 4.112171 7.032683 5.616980 3.723495 1.419469 2.546280 2.438909 3.826714 4.355313 0.000000 5.564778 7.041439 4.098422 4.891537 4.255601 2.545382 1.425893 3.822447 2.446266 3.833703 3.032319 0.000000 4.115649 2.766747 8.307918 4.755365 2.435633 2.474346 3.803645 1.417518 4.273318 3.769036 2.813343 5.017035 0.000000 7.794551 8.306162 2.787803 2.867021 3.721988 3.813028 2.481469 4.273217 1.417484 2.478160 5.024964 2.828447 5.689714 0.000000 1.803714 2.813944 8.407332 6.398040 4.225224 2.466347 3.830608 2.825251 4.968673 5.185291 1.402788 4.434774 2.443714 6.266028 0.000000 2.815363 1.801457 8.974243 6.033374 3.719289 2.854269 4.323387 2.445934 5.147551 4.946170 2.440909 5.265050 1.402787 6.545167 1.420757 0.000000 6.935434 8.413413 2.790080 5.114878 5.094430 3.828090 2.466692 4.960873 2.823179 4.311614 4.435152 1.403376 6.256230 2.451066 5.837210 6.624773 0.000000 7.932642 8.964393 1.809478 4.266914 4.870103 4.314402 2.845074 5.131977 2.433119 3.771031 5.257019 2.438184 6.528842 1.400520 6.617495 7.165192 1.418042 0.000000 6.591451 5.232103 7.312862 2.484648 1.024808 3.372999 3.855538 2.101547 3.353971 2.059395 4.537522 5.279866 2.625226 4.526517 4.806694 4.021630 6.086275 5.763890 0.000000 2.857610 4.957479 6.827139 6.295205 4.624710 2.185811 2.798843 3.440174 4.216104 5.035250 1.093207 2.729520 3.906131 5.206888 2.143558 3.419045 4.081507 5.142780 5.509106 0.000000 4.900276 6.842975 4.938420 5.870503 4.929096 2.797534 2.194095 4.212537 3.448940 4.739688 2.731258 1.094180 5.197857 3.922245 4.080254 5.149130 2.148446 3.419551 5.944076 2.064051 0.000000 4.977676 2.879043 9.001427 4.846751 2.676583 3.467332 4.679493 2.185522 4.900038 4.085552 3.908617 5.976100 1.095294 6.285446 3.433965 2.162406 7.145902 7.267995 2.424631 5.001309 6.240295 0.000000 8.734656 8.963037 2.959557 2.503590 4.031418 4.666439 3.458198 4.869398 2.163480 2.637733 5.963996 3.922223 6.253969 1.094146 7.132109 7.254849 3.455581 2.189200 4.649756 6.235741 5.016186 6.698261 0.000000 7.371089 9.175962 2.915592 6.184775 6.166273 4.716156 3.458421 5.943345 3.917717 5.405893 5.097103 2.173587 7.182803 3.438366 6.488080 7.416973 1.094568 2.181716 7.166077 4.537485 2.474476 8.118419 4.359178 0.000000 0.6857765 0.1454945 0.1200291 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= 200 200 200 200 200 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 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= 8778 NPrTT= 43758 LenC2= 7386 LenP2D= 23880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.07D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 199 199 199 199 199 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2007.78881891218 -2007.47893221046 0.309886701720 -2007.87022010704 -0.391287896578 -2007.97983918521 -0.109619078168 -2008.07264627383 -0.092807088621 -2008.08781966984 -0.015173396010 -2008.09266473275 -0.004845062911 -2008.09316116821 -0.000496435465 -2008.09322484925 -0.000063681039 -2008.09322972964 -0.000004880389 -2008.09345054111 -0.000220811471 -2008.09345055663 -0.000000015518 -2008.09345052474 0.000000031885 -2008.09345105063 -0.000000525887 -2008.09345111175 -0.000000061115 -2008.09345111394 -0.000000002197 -2008.09345111422 -0.000000000274 -2008.09345111422 -0.000000000005 -2008.09345111422 0.000000000000 -2008.09345111 19 2.002239301975e+03 -7.788189269714e+03 2.254411071577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904972. IVT= 161158 IEndB= 161158 NGot= 402653184 MDV= 127857261 LenX= 127857261 LenY= 127810164 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.48719171e-01 -5.64480102e-01 -8.94205266e-05 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 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.029011823 -0.041363983 -0.000002696 -0.047006651 0.012040249 -0.000006287 0.046413262 -0.006709398 0.000000670 0.051131382 0.057761625 0.000024809 0.001009679 -0.021793164 0.000023541 0.004446873 -0.000643612 -0.000000403 -0.010727676 -0.002359769 0.000001154 -0.001532126 0.012528227 0.000005243 0.001951267 0.006582048 0.000028765 -0.052449701 -0.033155162 -0.000084808 0.005696687 -0.001849901 -0.000004730 -0.006575824 -0.004491970 0.000002312 0.012320872 0.004187151 0.000001036 0.001037590 0.008765522 0.000008208 0.020958036 0.020803219 0.000003433 0.025757534 -0.005638086 -0.000001141 0.001208723 -0.008440053 0.000004813 -0.025016505 0.004121418 -0.000006458 0.004500674 -0.000734842 0.000003151 -0.003830906 0.001560287 0.000003011 0.002041655 -0.001840530 -0.000004074 -0.000878930 0.002122101 0.000002939 -0.002155473 -0.000510993 -0.000000615 0.000711382 -0.000940384 -0.000001873 0.057761625 0.016839564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2008.11237488185 -2008.11281762798 -0.000442746129 -2008.11247940453 0.000338223450 -2008.11301028775 -0.000530883227 -2008.11304164963 -0.000031361871 -2008.11304247953 -0.000000829909 -2008.11326512067 -0.000222641132 -2008.11326547914 -0.000000358474 -2008.11326512947 0.000000349674 -2008.11326555863 -0.000000429161 -2008.11326556330 -0.000000004669 -2008.11326556433 -0.000000001039 -2008.11326556446 -0.000000000124 -2008.11326556440 0.000000000055 -2008.11326556 14 2.001221422951e+03 -7.731930875806e+03 2.226791899091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904972. IVT= 161158 IEndB= 161158 NGot= 402653184 MDV= 127857261 LenX= 127857261 LenY= 127810164 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.729676 -100.726128 -100.719634 -18.757142 -14.072786 -10.029781 -10.002322 -9.996542 -9.996063 -9.989154 -9.961242 -9.960446 -9.953157 -9.952114 -9.950989 -9.947295 -9.944523 -9.940487 -9.208644 -9.205107 -9.198717 -7.034805 -7.031288 -7.024563 -7.020609 -7.019896 -7.016951 -7.016459 -7.010773 -7.010215 -0.975630 -0.902085 -0.851341 -0.835224 -0.802704 -0.796340 -0.780209 -0.732030 -0.724515 -0.702110 -0.679056 -0.629253 -0.604223 -0.600876 -0.568191 -0.534396 -0.527562 -0.492928 -0.479580 -0.456109 -0.440754 -0.436614 -0.434698 -0.426574 -0.417349 -0.414118 -0.388299 -0.387333 -0.379034 -0.372691 -0.370688 -0.348899 -0.338779 -0.338376 -0.325719 -0.313236 -0.300526 -0.284158 -0.281750 -0.279176 -0.263752 -0.260918 -0.236608 -0.231794 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22400 0.97488 1.00973 1.09316 0.92281 1.79504 1.78967 1.80264 0.22767 0.22823 0.22769 0.82806 0.75838 0.91807 0.78779 0.69626 0.96987 0.74384 1.22400 0.97489 1.00977 1.09428 0.92099 1.78204 1.80283 1.80243 0.22880 0.22699 0.22766 0.66137 0.92828 0.91573 0.55444 0.92359 0.96458 0.74384 1.22401 0.97473 1.01007 1.09076 0.92661 1.78190 1.80322 1.80236 0.22882 0.22708 0.22778 0.65933 0.93144 0.91356 0.55545 0.95452 0.97198 1.13252 0.85917 0.97308 0.86459 1.22078 1.12035 1.03424 0.37608 0.28292 0.37973 1.15915 0.83106 0.82486 0.76524 0.97997 0.98968 1.15127 0.11228 0.17050 0.46342 1.17426 0.81381 0.74727 0.46234 0.91345 0.90384 0.81538 -0.15515 -0.20223 0.22595 1.17433 0.81377 0.75117 0.46086 0.90745 0.92453 0.77589 -0.16432 -0.18456 0.21283 1.17433 0.81388 0.76086 0.33762 0.90240 0.87760 0.80773 -0.08595 -0.09001 0.18966 1.17431 0.81380 0.74926 0.49926 0.92380 0.89683 0.79693 -0.11725 -0.09705 0.23925 1.17449 0.81392 0.78769 0.22979 0.83318 0.91503 0.75272 0.18992 0.13789 0.17176 1.17432 0.81396 0.74733 0.55597 0.90109 0.95227 0.77671 -0.00426 0.16925 0.22526 1.17435 0.81400 0.75085 0.55444 0.92521 0.93080 0.76447 0.08731 0.11898 0.23879 1.17428 0.81407 0.74346 0.54116 0.89766 0.93471 0.81309 0.04833 0.17317 0.24271 1.17435 0.81394 0.75148 0.58039 0.92795 0.94478 0.74790 0.10379 0.06584 0.19938 1.17440 0.81392 0.73255 0.71463 0.88083 0.82261 0.85553 0.01978 -0.10112 0.24850 1.17444 0.81393 0.73990 0.70088 0.78306 0.92895 0.83533 -0.04264 -0.05755 0.24126 1.17440 0.81403 0.75472 0.53577 0.91792 0.93720 0.75442 0.00415 0.09897 0.22293 1.17448 0.81397 0.74701 0.67532 0.76444 0.95597 0.82050 -0.05071 -0.01511 0.25210 0.48715 0.17268 0.51266 0.23933 0.51661 0.25201 0.50870 0.22971 0.50373 0.19500 0.51057 0.22942 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 Cl Cl O N C C C C C C C C C C C C C H H H H H H 0.002198 0.013518 -0.027475 -0.243456 -0.447453 0.301089 0.328048 0.311877 0.120844 -0.006401 -0.311896 -0.359210 -0.382640 -0.309816 -0.161636 -0.117545 -0.214511 -0.137961 0.340170 0.248008 0.231381 0.261594 0.301271 0.260005 0.00000 -5.06859815e-01 -5.78431688e-01 -1.78693312e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2883 -1.4702 -0.0005 1.9548 -141.2068 -119.3232 -126.4510 -14.4056 -0.0019 -0.0007 -12.2131 9.6704 2.5427 -14.4056 -0.0019 -0.0007 84.5845 26.4896 0.0201 -2.4438 29.9934 0.0066 26.2191 24.6252 -0.0005 -0.0016 -8499.7799 -1882.6873 -134.9290 -56.8329 -0.1572 -213.1234 -0.0510 -0.1408 -0.0429 -1685.2316 -1413.2062 -352.1555 -0.0159 -0.0626 -1.3200 0 -2008.1132656 9.109E-9 0.001449 -9.0801512,7.1897239,1.8904273,-10.7101848,-0.0014191,-0.000535 C01 [X(C13H6Cl3N1O1)] -0.5068598 -0.5784317 -0.0001787 @ -0.000886035 -0.001470625 -0.000001109 -0.001294139 0.000542575 -0.000000831 0.002107308 -0.000253732 0.000000638 0.001246544 0.001231757 -0.000013473 0.002365885 0.000884149 -0.000007281 -0.000490089 -0.000055548 0.000001473 0.000453399 -0.000201979 -0.000000906 -0.001146250 -0.000342998 -0.000002267 0.001155724 0.000476927 -0.000011049 -0.003813330 -0.003554347 0.000033495 -0.000199353 -0.001443230 0.000000881 -0.000447594 0.000850850 -0.000000368 -0.001038406 0.001038566 -0.000000870 0.002044831 -0.000602715 -0.000002290 0.001069060 0.004835668 0.000001022 0.003271488 -0.003009967 0.000002388 0.002398982 -0.000144426 -0.000001662 -0.006389130 0.000647357 0.000000737 -0.000179451 -0.000025867 0.000000347 -0.000117977 0.000290399 -0.000001004 0.000162641 0.000204957 0.000001039 0.000020340 -0.000360609 -0.000000692 -0.000133662 0.000158625 0.000000762 -0.000160785 0.000304214 0.000001017 292.50419999999986 AuxInfo=1/0/N:17,12,14,11,13,18,7,6,9,15,16,8,10,3,1,2,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:24ClClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s5s6;s7;s4s5s9;s6;s7;s8;s9;s1s11;s2s13s15;s12;s3s14s17;s5;s11;s12;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000278052 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H6Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.50419999999986 0 1 AuxInfo=1/0/N:17,12,14,11,13,18,7,6,9,15,16,8,10,3,1,2,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:24ClClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s5s6;s7;s4s5s9;s6;s7;s8;s9;s1s11;s2s13s15;s12;s3s14s17;s5;s11;s12;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5045.inp" -scrdir="/scratch/" chk=000278052-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 000278052 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.006396 0.001449 0.013466 0.003193 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.169366e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1495.8043353352 216 492 216 75 75 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 0 292.50419999999986 AuxInfo=1/0/N:17,12,14,11,13,18,7,6,9,15,16,8,10,3,1,2,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:24ClClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s5s6;s7;s4s5s9;s6;s7;s8;s9;s1s11;s2s13s15;s12;s3s14s17;s5;s11;s12;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.289065 0.000000 9.658916 10.772919 0.000000 8.180062 7.508582 5.434445 0.000000 6.028745 5.197428 6.499495 2.323137 0.000000 4.113061 4.655553 6.123879 4.201579 2.447323 0.000000 5.313398 6.124213 4.654459 3.729440 2.830875 1.469919 0.000000 4.628740 4.095773 6.900074 3.633316 1.400005 1.430171 2.495167 0.000000 6.588624 6.896704 4.106089 2.445969 2.437254 2.503436 1.432000 2.856297 0.000000 6.951116 6.532619 5.258772 1.265029 1.409007 2.938153 2.554821 2.502636 1.489612 0.000000 2.772566 4.112170 7.032684 5.616979 3.723495 1.419469 2.546280 2.438909 3.826715 4.355313 0.000000 5.564777 7.041439 4.098423 4.891537 4.255601 2.545381 1.425893 3.822447 2.446267 3.833702 3.032319 0.000000 4.115649 2.766747 8.307918 4.755364 2.435633 2.474346 3.803645 1.417518 4.273318 3.769036 2.813343 5.017035 0.000000 7.794550 8.306161 2.787804 2.867021 3.721988 3.813028 2.481469 4.273217 1.417483 2.478159 5.024964 2.828447 5.689714 0.000000 1.803713 2.813944 8.407333 6.398040 4.225224 2.466347 3.830609 2.825252 4.968674 5.185291 1.402788 4.434774 2.443714 6.266028 0.000000 2.815363 1.801457 8.974243 6.033373 3.719289 2.854269 4.323387 2.445933 5.147551 4.946170 2.440909 5.265049 1.402787 6.545166 1.420757 0.000000 6.935434 8.413412 2.790080 5.114877 5.094430 3.828090 2.466692 4.960874 2.823179 4.311614 4.435152 1.403377 6.256230 2.451066 5.837211 6.624773 0.000000 7.932641 8.964393 1.809478 4.266915 4.870103 4.314402 2.845074 5.131978 2.433119 3.771032 5.257020 2.438185 6.528843 1.400520 6.617496 7.165192 1.418041 0.000000 6.591450 5.232103 7.312861 2.484647 1.024808 3.372998 3.855538 2.101547 3.353970 2.059395 4.537521 5.279866 2.625225 4.526517 4.806694 4.021629 6.086275 5.763891 0.000000 2.857610 4.957479 6.827140 6.295205 4.624710 2.185811 2.798844 3.440175 4.216105 5.035250 1.093208 2.729520 3.906131 5.206888 2.143558 3.419045 4.081508 5.142780 5.509106 0.000000 4.900275 6.842975 4.938421 5.870502 4.929096 2.797534 2.194095 4.212537 3.448940 4.739688 2.731258 1.094180 5.197857 3.922245 4.080254 5.149130 2.148447 3.419552 5.944076 2.064050 0.000000 4.977675 2.879042 9.001427 4.846751 2.676584 3.467332 4.679493 2.185522 4.900038 4.085552 3.908616 5.976100 1.095294 6.285446 3.433965 2.162405 7.145902 7.267996 2.424631 5.001310 6.240295 0.000000 8.734655 8.963036 2.959557 2.503590 4.031418 4.666439 3.458198 4.869399 2.163480 2.637732 5.963996 3.922224 6.253969 1.094146 7.132109 7.254849 3.455581 2.189200 4.649755 6.235741 5.016186 6.698261 0.000000 7.371089 9.175961 2.915592 6.184774 6.166273 4.716156 3.458421 5.943346 3.917717 5.405892 5.097103 2.173587 7.182803 3.438366 6.488081 7.416973 1.094568 2.181716 7.166077 4.537485 2.474476 8.118419 4.359178 0.000000 C13H6Cl3NO 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 0 292.50419999999986 AuxInfo=1/0/N:17,12,14,11,13,18,7,6,9,15,16,8,10,3,1,2,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:24ClClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s5s6;s7;s4s5s9;s6;s7;s8;s9;s1s11;s2s13s15;s12;s3s14s17;s5;s11;s12;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6857766 0.1454945 0.1200291 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= 8778 NPrTT= 43758 LenC2= 7386 LenP2D= 23880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.07D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 199 199 199 199 199 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2007.82735813207 -2007.08387438645 0.743483745622 -2007.80070826061 -0.716833874156 -2008.07390774902 -0.273199488415 -2008.09620479335 -0.022297044328 -2008.11125407144 -0.015049278090 -2008.11276578015 -0.001511708713 -2008.11300226098 -0.000236480823 -2008.11304214364 -0.000039882668 -2008.11304953221 -0.000007388569 -2008.11305680025 -0.000007268040 -2008.11326442272 -0.000207622463 -2008.11325741403 0.000007008690 -2008.11326541249 -0.000007998464 -2008.11326539569 0.000000016803 -2008.11326560755 -0.000000211860 -2008.11326562111 -0.000000013560 -2008.11326562139 -0.000000000282 -2008.11326562150 -0.000000000115 -2008.11326562152 -0.000000000017 -2008.11326562 20 2.001221374843e+03 -7.731930782561e+03 2.226791806761e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905320. IVT= 161506 IEndB= 161506 NGot= 402653184 MDV= 127856913 LenX= 127856913 LenY= 127809816 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= 23436 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279751302. 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= 23436 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= 1.41D-14 1.33D-09 XBig12= 9.67D+02 2.20D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.41D-14 1.33D-09 XBig12= 1.51D+02 1.81D+00. 72 vectors produced by pass 2 Test12= 1.41D-14 1.33D-09 XBig12= 1.07D+00 1.57D-01. 72 vectors produced by pass 3 Test12= 1.41D-14 1.33D-09 XBig12= 3.10D-03 6.75D-03. 71 vectors produced by pass 4 Test12= 1.41D-14 1.33D-09 XBig12= 6.60D-07 6.00D-05. 21 vectors produced by pass 5 Test12= 1.41D-14 1.33D-09 XBig12= 9.97D-11 1.51D-06. 2 vectors produced by pass 6 Test12= 1.41D-14 1.33D-09 XBig12= 1.65D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 382 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.036 -2.444 191.744 0.010 -0.007 64.091 645.249 -34.377 431.769 0.025 -0.022 94.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1516.900S 2018-03-25T20:42:07.000+02:00 -100.72968 -100.72613 -100.71964 -18.75714 -14.07279 -10.02978 -10.00232 -9.99654 -9.99606 -9.98915 -9.96124 -9.96045 -9.95316 -9.95212 -9.95099 -9.94730 -9.94452 -9.94049 -9.20864 -9.20511 -9.19872 -7.03481 -7.03129 -7.02456 -7.02061 -7.01990 -7.01695 -7.01646 -7.01077 -7.01022 -0.97563 -0.90209 -0.85134 -0.83522 -0.80271 -0.79634 -0.78021 -0.73203 -0.72452 -0.70211 -0.67906 -0.62925 -0.60422 -0.60088 -0.56819 -0.53440 -0.52756 -0.49293 -0.47958 -0.45611 -0.44076 -0.43661 -0.43470 -0.42658 -0.41735 -0.41412 -0.38830 -0.38733 -0.37904 -0.37269 -0.37069 -0.34890 -0.33878 -0.33838 -0.32572 -0.31324 -0.30053 -0.28416 -0.28175 -0.27918 -0.26375 -0.26092 -0.23661 -0.23179 -0.21590 -0.10617 -0.09637 -0.07114 -0.05951 -0.04066 -0.02643 -0.00497 -0.00133 0.04060 0.05035 0.07552 0.09023 0.11090 0.11778 0.12837 0.13963 0.14370 0.14880 0.15843 0.16758 0.18255 0.19804 0.21329 0.22259 0.22430 0.23561 0.24542 0.25550 0.25558 0.26375 0.26421 0.27911 0.29280 0.29462 0.29909 0.31336 0.31360 0.33010 0.33627 0.34109 0.34385 0.35021 0.35580 0.35819 0.36486 0.36724 0.37154 0.37497 0.38923 0.40120 0.42015 0.42180 0.43294 0.44077 0.44550 0.45592 0.49071 0.49583 0.50070 0.50473 0.51248 0.51728 0.52617 0.54223 0.56128 0.58443 0.61197 0.61879 0.62953 0.63165 0.63378 0.65221 0.65612 0.66582 0.67775 0.69309 0.70209 0.71286 0.73914 0.76611 0.77055 0.78332 0.80595 0.81203 0.84308 0.84623 0.85605 0.88565 0.91797 0.92489 0.93916 0.94629 0.96597 0.97462 1.00220 1.03100 1.05780 1.08364 1.10184 1.10693 1.14214 1.14279 1.16829 1.19443 1.23715 1.26968 1.32899 1.37852 1.41806 1.45525 1.70005 5.83531 5.83718 5.85967 5.87142 5.87824 5.89238 5.89478 5.90022 5.93814 8.74146 8.81215 8.89408 22.19946 22.39359 22.46079 22.53569 22.53925 22.55638 22.58985 22.63937 22.66247 22.68582 22.71054 22.74382 22.77475 31.47557 41.55284 217.63935 217.71712 217.80885 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 Cl Cl O N C C C C C C C C C C C C C H H H H H H 0.002194 0.013512 -0.027484 -0.243455 -0.447421 0.301094 0.328003 0.311844 0.120844 -0.006420 -0.311880 -0.359162 -0.382658 -0.309815 -0.161632 -0.117526 -0.214520 -0.137944 0.340166 0.248012 0.231373 0.261597 0.301271 0.260006 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 15 16 17 18 Cl Cl Cl O N C C C C C C C C C C C C C 0.002194 0.013512 -0.027484 -0.243455 -0.107254 0.301094 0.328003 0.311844 0.120844 -0.006420 -0.063868 -0.127789 -0.121062 -0.008543 -0.161632 -0.117526 0.045486 -0.137944 0.00000 5.12360592e-01 -5.73548245e-01 1.78746325e-04 3.40036479e+02 -2.44367529e+00 1.91744111e+02 9.99212925e-03 -6.62782025e-03 6.40911301e+01 -3.4363 -2.7501 0.0008 0.0023 0.0026 11.0742 39.6165 55.8243 103.1637 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 39.6150 55.7501 103.1608 109.6863 150.4976 164.9814 178.8926 202.5710 224.9401 243.5891 303.8494 304.6325 341.6705 376.8524 384.1821 429.5389 456.2660 458.4256 484.8935 511.5943 526.7777 591.1698 622.7930 625.1713 657.5057 660.9204 697.2115 711.3431 736.7612 766.0398 784.9754 833.8581 837.0359 864.7328 881.6609 914.6043 937.2529 966.4003 1004.9323 1074.5263 1099.1205 1125.6685 1151.5290 1223.9894 1241.0815 1268.0671 1276.9617 1289.5725 1345.9275 1377.4023 1387.8196 1408.5333 1437.4391 1467.1382 1489.8444 1543.4601 1579.2574 1602.1827 1611.6995 1636.8384 3146.8732 3148.7415 3166.7310 3168.7086 3172.5943 3515.1921 18.3830 8.7970 9.5735 16.1398 4.7323 7.8361 30.0725 13.7357 7.1802 18.5886 15.5338 5.5385 7.3209 5.1900 14.0388 3.3861 8.2831 4.0634 6.7650 8.8567 3.3545 8.0043 6.0922 6.1688 7.4963 2.5606 7.1680 2.6347 1.9639 7.7739 3.4197 1.6078 6.7562 1.6345 1.5412 5.3828 1.4294 1.3603 6.5405 1.8811 6.3594 2.0561 1.6647 2.1962 1.5713 2.2767 2.4338 1.8255 3.0763 7.3193 7.0960 5.1775 2.6012 3.5822 3.5088 7.9139 7.2652 6.8892 7.5871 5.6064 1.0881 1.0925 1.0952 1.0933 1.0921 1.0767 0.0170 0.0161 0.0600 0.1144 0.0632 0.1257 0.5670 0.3321 0.2141 0.6499 0.8450 0.3028 0.5035 0.4343 1.2208 0.3681 1.0160 0.5031 0.9372 1.3658 0.5484 1.6481 1.3922 1.4205 1.9094 0.6590 2.0530 0.7855 0.6281 2.6878 1.2415 0.6587 2.7890 0.7201 0.7058 2.6529 0.7398 0.7485 3.8916 1.2796 4.5264 1.5350 1.3006 1.9386 1.4260 2.1569 2.3382 1.7886 3.2834 8.1816 8.0525 6.0521 3.1667 4.5430 4.5887 11.1079 10.6758 10.4194 11.6116 8.8500 6.3487 6.3816 6.4710 6.4676 6.4764 7.8389 0.0122 1.9840 1.1419 0.3786 0.6735 1.8464 0.0212 0.9254 0.1619 0.8511 1.9843 0.5303 2.4283 0.1215 18.3676 11.0355 1.2559 7.9402 8.6729 33.4726 1.5763 6.7101 13.1646 6.2397 13.0965 21.0372 6.9126 4.4905 57.2660 17.1740 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