Gaussian 09 GINC-KIMIK2063 CBGUSER 000265048 EM64L-G09RevD.01 5-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 257.0511999999999 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,5,6,7,8,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s4s6;s3s4s7;s5;s6;s7;s8;s10;s11;s1s12s14;s2s13s15;s4;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3895.inp" -scrdir="/scratch/" chk=000265048.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 000265048 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 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 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R26 1 2 3 4 4 4 5 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 9 8 9 18 6 7 10 8 11 9 12 13 14 19 15 20 16 21 17 22 16 23 17 24 1.7201 1.7246 1.2157 1.4058 1.4271 1.0254 1.4617 1.4113 1.4152 1.421 1.4118 1.4771 1.4088 1.4162 1.3877 1.0916 1.3881 1.0942 1.388 1.0964 1.3851 1.0893 1.4058 1.0922 1.4044 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 7 5 5 8 5 5 9 4 4 6 3 3 4 5 5 14 6 6 15 7 7 16 8 8 17 10 10 16 11 11 17 1 1 12 2 2 13 4 4 4 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 9 18 18 7 10 10 8 11 11 9 12 12 6 13 13 4 7 7 14 19 19 15 20 20 16 21 21 17 22 22 16 23 23 17 24 24 12 14 14 13 15 15 123.5332 119.2166 117.2502 119.5202 121.9514 118.5285 119.4778 122.3221 118.2001 121.5023 120.8775 117.6202 119.9272 119.2245 120.8483 117.1004 126.8602 116.0394 120.9444 119.537 119.5186 121.5526 119.0888 119.3586 118.841 119.6136 121.5454 118.2533 120.8832 120.8635 119.2621 120.7467 119.9913 118.6597 120.9942 120.3461 119.5057 118.9477 121.5465 118.9362 118.5777 122.4861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 18 18 8 8 18 18 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 4 4 6 6 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 10 10 23 23 11 11 24 24 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 6 13 6 13 3 7 3 7 8 11 8 11 9 12 9 12 14 19 14 19 4 13 4 13 15 20 15 20 3 4 3 4 16 21 16 21 17 22 17 22 16 23 16 23 17 24 17 24 1 14 1 14 2 15 2 15 1 12 1 12 2 13 2 13 -0.0118 179.9869 179.9898 -0.0115 179.9946 0.0301 -0.007 -179.9715 0.0154 -179.989 -179.9814 0.0142 0.0042 -179.9981 -179.999 -0.0013 179.9977 -0.0004 0.0009 -179.9972 -0.012 179.9894 179.9922 -0.0064 -179.9917 0.0034 0.0039 179.9991 -179.9864 -0.0259 0.0158 179.9763 0.0004 -179.9965 179.9982 0.0013 -179.9947 0.0034 0.0039 -179.998 0.0004 -179.999 179.9984 -0.0009 0.0009 179.9999 -179.9942 0.0048 -179.9985 0.0008 -0.0017 179.9977 -179.9968 0.0012 0.0051 -179.9969 179.9982 -0.0012 -0.0025 179.9981 179.9944 -0.0036 -0.0046 179.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7750 NPrTT= 39157 LenC2= 6755 LenP2D= 22487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.64D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01187 0.01314 0.01478 0.01575 0.01629 0.01693 0.01731 0.01802 0.01823 0.02029 0.02032 0.02050 0.02051 0.02084 0.02094 0.02127 0.02137 0.02139 0.02151 0.02182 0.02199 0.15406 0.16000 0.16000 0.16000 0.16000 0.16027 0.16043 0.18611 0.22422 0.22587 0.23452 0.23742 0.24613 0.24664 0.24823 0.25000 0.25000 0.25019 0.26393 0.28229 0.33309 0.34087 0.34266 0.34424 0.34582 0.34724 0.34885 0.35059 0.36256 0.38387 0.39368 0.40729 0.40933 0.41743 0.43046 0.43461 0.43966 0.44180 0.44681 0.45510 0.46457 0.46899 0.47463 0.49543 0.92360 RFO step: Lambda=-1.29881960D-04 EMin= 1.18734910D-02 1 2 3 0.00235757 0.00001210 0.00000000 0.00000582 0.00000246 0.00000246 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 3.42127 3.42364 2.39130 2.64743 2.66259 1.93664 2.77731 2.70618 2.69528 2.70549 2.68828 2.81337 2.67952 2.68237 2.65189 2.06766 2.65384 2.06772 2.64581 2.06764 2.64836 2.07046 2.67979 2.06851 2.67668 2.06631 2.20161 2.08071 2.00087 2.08550 2.14486 2.05283 2.06899 2.16170 2.05250 2.12653 2.11515 2.04150 2.08734 2.08231 2.11353 2.10369 2.18310 1.99640 2.11900 2.10108 2.06311 2.12949 2.09218 2.06152 2.08379 2.06598 2.13342 2.07783 2.10054 2.10482 2.08707 2.10273 2.09339 2.07215 2.11143 2.09960 2.09547 2.07918 2.10854 2.08160 2.08072 2.12086 -0.00008 3.14151 3.14159 -0.00002 -3.14154 0.00011 -0.00001 -3.14155 0.00007 -3.14150 -3.14151 0.00010 -0.00003 3.14159 3.14155 -0.00001 3.14159 0.00002 0.00001 -3.14156 -0.00002 3.14158 3.14155 -0.00003 -3.14159 0.00003 0.00002 -3.14154 -3.14159 -0.00005 -0.00002 3.14151 0.00000 -3.14159 -3.14156 0.00003 -3.14157 0.00001 0.00001 -3.14159 0.00000 -3.14158 3.14157 -0.00001 0.00000 -3.14157 3.14156 -0.00001 3.14159 0.00001 0.00000 -3.14158 3.14159 0.00001 0.00001 -3.14157 -3.14159 -0.00001 -0.00001 3.14157 3.14159 -0.00002 -0.00003 3.14155 0.00228 0.00185 0.00201 0.00039 -0.00196 0.00004 0.00067 -0.00031 -0.00048 -0.00003 -0.00043 -0.00122 -0.00031 0.00006 0.00020 -0.00034 0.00025 -0.00029 -0.00177 0.00003 -0.00127 -0.00048 -0.00174 -0.00035 -0.00209 -0.00034 -0.00025 -0.00005 0.00031 -0.00002 0.00034 -0.00032 0.00005 0.00025 -0.00029 -0.00071 0.00040 0.00032 -0.00047 0.00043 0.00004 -0.00028 -0.00114 0.00142 0.00002 0.00007 -0.00009 0.00019 0.00000 -0.00019 -0.00098 0.00028 0.00069 -0.00075 0.00051 0.00024 -0.00078 0.00037 0.00041 -0.00071 0.00034 0.00037 -0.00086 -0.00080 0.00166 -0.00091 -0.00061 0.00152 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.01081 0.01007 0.00477 -0.00137 -0.00686 0.00096 -0.00307 0.00084 -0.00097 0.00136 -0.00131 0.00164 -0.00039 -0.00158 0.00026 0.00101 0.00035 0.00083 -0.00053 0.00003 -0.00033 0.00071 -0.00062 0.00025 -0.00027 0.00026 0.00035 0.00068 -0.00102 -0.00033 -0.00117 0.00149 -0.00008 -0.00118 0.00126 -0.00124 -0.00072 0.00197 0.00007 -0.00010 0.00003 -0.00154 0.00031 0.00123 -0.00040 0.00128 -0.00087 -0.00087 0.00125 -0.00038 -0.00160 -0.00165 0.00325 -0.00186 0.00064 0.00122 -0.00176 -0.00005 0.00181 -0.00121 -0.00022 0.00144 -0.00125 -0.00174 0.00299 -0.00202 -0.00064 0.00265 0.00001 0.00001 0.00002 0.00002 -0.00005 -0.00003 -0.00006 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00417 0.00310 0.00090 0.00187 -0.00188 -0.00060 0.00508 -0.00059 -0.00012 -0.00024 0.00027 -0.00538 -0.00026 0.00149 0.00095 -0.00188 0.00094 -0.00165 -0.00396 -0.00002 -0.00260 -0.00200 -0.00411 -0.00137 -0.00541 -0.00125 -0.00088 -0.00104 0.00192 0.00045 0.00215 -0.00260 0.00053 0.00166 -0.00219 -0.00284 0.00309 -0.00025 -0.00233 0.00158 0.00074 0.00125 -0.00632 0.00507 0.00122 -0.00035 -0.00087 0.00238 -0.00063 -0.00175 -0.00431 0.00192 0.00240 -0.00251 0.00244 0.00007 -0.00300 0.00199 0.00101 -0.00339 0.00218 0.00121 -0.00304 -0.00256 0.00560 -0.00278 -0.00218 0.00496 0.00008 0.00009 0.00002 0.00003 0.00010 -0.00014 0.00015 -0.00008 -0.00005 -0.00005 -0.00007 -0.00007 -0.00002 -0.00004 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00003 0.00000 -0.00004 -0.00014 0.00011 -0.00012 0.00012 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00003 0.01498 0.01317 0.00567 0.00050 -0.00874 0.00036 0.00201 0.00025 -0.00109 0.00111 -0.00104 -0.00374 -0.00066 -0.00009 0.00121 -0.00086 0.00129 -0.00083 -0.00448 0.00001 -0.00293 -0.00128 -0.00473 -0.00112 -0.00567 -0.00099 -0.00054 -0.00036 0.00090 0.00012 0.00099 -0.00111 0.00045 0.00048 -0.00094 -0.00408 0.00236 0.00172 -0.00226 0.00149 0.00077 -0.00029 -0.00601 0.00630 0.00081 0.00093 -0.00174 0.00151 0.00062 -0.00213 -0.00591 0.00026 0.00564 -0.00437 0.00309 0.00129 -0.00475 0.00193 0.00282 -0.00460 0.00196 0.00264 -0.00430 -0.00430 0.00860 -0.00480 -0.00282 0.00762 0.00008 0.00010 0.00004 0.00005 0.00004 -0.00016 0.00009 -0.00012 -0.00007 -0.00008 -0.00010 -0.00010 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00004 0.00003 0.00005 0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00009 0.00012 -0.00008 0.00014 0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 3.43625 3.43680 2.39696 2.64793 2.65386 1.93701 2.77932 2.70643 2.69420 2.70660 2.68724 2.80963 2.67886 2.68227 2.65310 2.06680 2.65513 2.06690 2.64133 2.06765 2.64543 2.06917 2.67506 2.06739 2.67101 2.06532 2.20107 2.08035 2.00177 2.08562 2.14585 2.05172 2.06944 2.16218 2.05157 2.12245 2.11751 2.04322 2.08508 2.08380 2.11430 2.10340 2.17708 2.00271 2.11981 2.10200 2.06137 2.13100 2.09280 2.05939 2.07788 2.06624 2.13906 2.07346 2.10362 2.10610 2.08231 2.10466 2.09621 2.06756 2.11339 2.10224 2.09117 2.07488 2.11714 2.07680 2.07790 2.12848 0.00001 -3.14158 -3.14156 0.00003 -3.14149 -0.00005 0.00008 3.14152 0.00000 -3.14158 3.14158 0.00000 -0.00004 3.14157 3.14156 -0.00002 -3.14157 0.00002 0.00001 -3.14158 0.00002 -3.14157 -3.14159 0.00000 3.14158 0.00000 0.00001 -3.14157 3.14150 0.00007 -0.00011 -3.14154 0.00001 3.14159 -3.14157 0.00001 3.14158 -0.00001 -0.00001 -3.14159 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14157 -0.00001 3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00001 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002275 0.000609 0.009857 0.002363 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.071620e-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 4 4 5 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 9 8 9 18 6 7 10 8 11 9 12 13 14 19 15 20 16 21 17 22 16 23 17 24 1.8105 1.8117 1.2654 1.401 1.409 1.0248 1.4697 1.4321 1.4263 1.4317 1.4226 1.4888 1.4179 1.4194 1.4033 1.0942 1.4044 1.0942 1.4001 1.0941 1.4015 1.0956 1.4181 1.0946 1.4164 1.0934 -DE/DX = 0.0023|-DE/DX = 0.0018|-DE/DX = 0.002|-DE/DX = 0.0004|-DE/DX = -0.002|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0012|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0018|-DE/DX = 0.0|-DE/DX = -0.0013|-DE/DX = -0.0005|-DE/DX = -0.0017|-DE/DX = -0.0004|-DE/DX = -0.0021|-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 9 6 6 7 5 5 8 5 5 9 4 4 6 3 3 4 5 5 14 6 6 15 7 7 16 8 8 17 10 10 16 11 11 17 1 1 12 2 2 13 4 4 4 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 9 18 18 7 10 10 8 11 11 9 12 12 6 13 13 4 7 7 14 19 19 15 20 20 16 21 21 17 22 22 16 23 23 17 24 24 12 14 14 13 15 15 126.1429 119.2158 114.6413 119.4901 122.8916 117.6183 118.5442 123.8561 117.5997 121.8414 121.1892 116.9694 119.5959 119.3075 121.0966 120.5324 125.0822 114.3855 121.4099 120.3827 118.2073 122.0105 119.8729 118.1166 119.3921 118.372 122.2359 119.051 120.3519 120.5971 119.5801 120.4774 119.9425 118.7257 120.9763 120.298 120.0614 119.1282 120.8104 119.2669 119.2167 121.5164 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = 0.0014|-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 = -0.001|-DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = -0.0007|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0009|-DE/DX = -0.0008|-DE/DX = 0.0017|-DE/DX = -0.0009|-DE/DX = -0.0006|-DE/DX = 0.0015 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 9 9 18 18 8 8 18 18 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 4 4 6 6 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 10 10 23 23 11 11 24 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 6 13 6 13 3 7 3 7 8 11 8 11 9 12 9 12 14 19 14 19 4 13 4 13 15 20 15 20 3 4 3 4 16 21 16 21 17 22 17 22 16 23 16 23 17 24 17 24 1 14 1 14 2 15 2 15 1 12 1 12 2 13 2 -0.0045 -180.005 -180.0004 -0.001 -179.9968 0.0064 -0.0007 180.0025 0.004 -179.9948 180.0047 0.006 -0.0018 179.9999 179.9975 -0.0007 -180.0 0.0012 0.0007 -179.9981 -0.0011 -180.0006 -180.0023 -0.0017 180.0002 0.0018 0.0014 -179.9969 180.0003 -0.0031 -0.0014 -180.0048 0.0001 180.0 -179.9982 0.0017 180.0013 0.0007 0.0008 -179.9999 -0.0001 180.0007 179.9987 -0.0005 -0.0001 180.0012 179.9983 -0.0004 179.9999 0.0005 0.0 -179.9994 -180.0002 0.0006 0.0005 180.0013 180.0 -0.0006 -0.0007 179.9987 -180.0002 -0.0009 -0.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.0511999999999 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,5,6,7,8,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s4s6;s3s4s7;s5;s6;s7;s8;s10;s11;s1s12s14;s2s13s15;s4;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.507948 0.000000 5.379467 7.370282 0.000000 6.418788 5.117061 2.257283 0.000000 4.522713 5.986630 3.660815 2.842198 0.000000 5.984233 4.525132 4.115068 2.447249 1.461705 0.000000 3.994306 6.778051 2.411304 2.463619 1.411342 2.482224 0.000000 6.781899 3.994008 3.561599 1.405835 2.490010 1.421029 2.856398 0.000000 5.154951 6.442735 1.215715 1.427109 2.520427 2.903451 1.477146 2.495922 0.000000 3.985367 6.857024 4.837958 4.257107 1.415184 2.515693 2.429494 3.796125 3.799783 0.000000 6.858196 3.981033 5.523997 3.720987 2.517214 1.411764 3.787007 2.430726 4.314271 2.965469 0.000000 2.690172 8.174529 2.872785 3.742075 2.453035 3.782097 1.408793 4.264852 2.469047 2.810435 4.968913 0.000000 8.185464 2.684132 4.690371 2.434382 3.795893 2.467575 4.272425 1.416232 3.769653 4.982091 2.814500 5.680617 0.000000 2.697401 8.220189 5.084244 5.095130 2.438911 3.785573 2.803262 4.928752 4.279844 1.387743 4.353019 2.438107 6.215352 0.000000 8.223139 2.695154 6.303958 4.216325 3.791015 2.443534 4.925596 2.810504 5.147647 4.353525 1.388111 6.206336 2.445477 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6.149763 0.000000 8.895660 2.837097 4.802648 2.677701 4.673708 3.457596 4.909815 2.185393 4.104269 5.944431 3.903742 6.290493 1.089286 7.112559 3.431212 7.243936 2.157103 2.423830 6.166126 4.997883 6.736262 0.000000 2.839928 8.969360 6.154372 6.164529 3.432525 4.673846 3.895375 5.908341 5.371741 2.160667 5.011472 3.420960 7.137017 1.092193 6.383969 2.168902 7.303149 7.169988 2.483981 4.404454 4.333244 8.079141 0.000000 8.969749 2.838478 7.382941 5.305615 4.676370 3.433797 5.901766 3.899829 6.216159 5.008429 2.161276 7.124967 3.424752 6.381739 1.089412 7.307280 2.169105 5.868957 4.406269 2.485628 8.061155 4.319998 6.889246 0.000000 1.0408924 0.1790366 0.1527612 -9.98111 -9.97801 -9.97545 -9.94683 -9.94091 -9.94025 -9.93643 -9.93290 -9.93261 -9.93183 -9.93091 -9.92698 -9.20068 -9.19865 -7.02598 -7.02397 -7.01263 -7.01192 -7.01060 -7.00986 -0.99283 -0.88979 -0.84649 -0.84273 -0.80369 -0.78027 -0.72561 -0.71865 -0.70466 -0.66587 -0.62291 -0.59502 -0.59008 -0.56040 -0.52584 -0.51777 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197 198 199 200 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71952 -100.71744 -18.74983 -14.05662 -10.02012 -9.98111 -9.97801 -9.97545 -9.94683 -9.94091 -9.94025 -9.93643 -9.93290 -9.93261 -9.93183 -9.93091 -9.92698 -9.20068 -9.19865 -7.02598 -7.02397 -7.01263 -7.01192 -7.01060 -7.00986 -0.99283 -0.88979 -0.84649 -0.84273 -0.80369 -0.78027 -0.72561 -0.71865 -0.70466 -0.66587 -0.62291 -0.59502 -0.59008 -0.56040 -0.52584 -0.51777 -0.48548 -0.47322 -0.45245 -0.43557 -0.42901 -0.42647 -0.41948 -0.41141 -0.40663 -0.37879 -0.37736 -0.37072 -0.36956 -0.36053 -0.33848 -0.33461 -0.32982 -0.31783 -0.28511 -0.28486 -0.28241 -0.25749 -0.25479 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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 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 0.74381 1.22404 0.97440 1.00979 1.08878 0.92314 1.78301 1.80374 1.80222 0.22825 0.22675 0.22756 0.67987 0.94160 0.91469 0.51411 0.94577 0.95872 0.74381 1.22405 0.97438 1.00988 1.08801 0.92531 1.78306 1.80367 1.80222 0.22827 0.22680 0.22759 0.68017 0.94025 0.91430 0.51902 0.94759 0.96083 1.13242 0.85925 0.96851 0.84314 1.27343 1.11179 1.03169 0.39379 0.23558 0.36521 1.15918 0.83104 0.82470 0.77499 0.97730 0.97961 1.15315 0.14326 0.16080 0.47156 1.17430 0.81373 0.75331 0.43527 0.91978 0.93038 0.77459 -0.14784 -0.20565 0.21042 1.17422 0.81380 0.74717 0.44256 0.91415 0.91310 0.82253 -0.14693 -0.17237 0.22646 1.17427 0.81378 0.75021 0.47333 0.92875 0.90634 0.80511 -0.09364 -0.11703 0.23518 1.17435 0.81385 0.76212 0.33887 0.92097 0.86636 0.79730 -0.11048 -0.06272 0.18944 1.17445 0.81386 0.79092 0.19728 0.84134 0.92386 0.76025 0.19881 0.12660 0.16210 1.17432 0.81398 0.75108 0.53995 0.93140 0.93750 0.76672 0.07290 0.13330 0.23666 1.17433 0.81397 0.75115 0.55178 0.93269 0.93941 0.75936 0.05406 0.13301 0.23716 1.17433 0.81393 0.74933 0.57272 0.92821 0.94801 0.75571 0.08880 0.09344 0.19907 1.17426 0.81405 0.74222 0.53172 0.90599 0.93465 0.81918 0.06028 0.14910 0.24340 1.17436 0.81401 0.75319 0.52542 0.93321 0.93191 0.76060 0.03400 0.07710 0.22007 1.17431 0.81405 0.74678 0.53051 0.93044 0.92041 0.79200 0.06966 0.06488 0.23148 1.17435 0.81395 0.75148 0.62902 0.80074 0.96991 0.83496 -0.06297 0.01076 0.25410 1.17438 0.81394 0.75445 0.62730 0.79771 0.96996 0.82883 -0.08358 0.01887 0.24757 0.48717 0.17917 0.51889 0.25359 0.51824 0.25995 0.50442 0.20049 0.51266 0.22697 0.51255 0.22886 0.51333 0.22778 -1.7835 -2.7827 -0.0001 3.3052 -120.0766 -105.4875 -114.3011 -8.9483 0.0005 -0.0032 -6.7882 7.8009 -1.0127 -8.9483 0.0005 -0.0032 15.0063 -28.4332 0.0041 -31.5161 9.8321 0.0028 4.5824 12.9786 -0.0014 0.0100 -6994.3962 -1339.1658 -121.8496 56.4240 -0.0359 -66.9275 -0.0015 -0.0313 0.0360 -1254.9815 -1167.7566 -254.7155 -0.0096 -0.0098 19.4999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.0511999999999 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,5,6,7,8,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s4s6;s3s4s7;s5;s6;s7;s8;s10;s11;s1s12s14;s2s13s15;s4;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.772208 0.000000 5.437364 7.523516 0.000000 6.499986 5.211199 2.323380 0.000000 4.657065 6.119761 3.728556 2.826800 0.000000 6.126369 4.651117 4.204754 2.448179 1.469689 0.000000 4.107399 6.901056 2.446080 2.435942 1.432051 2.506572 0.000000 6.903298 4.101086 3.635636 1.400960 2.494106 1.431683 2.858783 0.000000 5.260019 6.544316 1.265420 1.408983 2.552797 2.941007 1.488774 2.505269 0.000000 4.099185 7.031532 4.890496 4.251894 1.426283 2.543806 2.445155 3.821485 3.831459 0.000000 7.039418 4.094680 5.623052 3.726660 2.552109 1.422578 3.833896 2.441433 4.361152 3.036807 0.000000 2.788834 8.310190 2.868225 3.721661 2.482831 3.816099 1.417942 4.276191 2.478254 2.828005 5.032330 0.000000 8.314175 2.780092 4.753399 2.433995 3.808245 2.482687 4.277447 1.419447 3.769554 5.023345 2.824233 5.694210 0.000000 2.790725 8.405018 5.114743 5.091626 2.467756 3.827531 2.822401 4.960941 4.310029 1.403320 4.439660 2.450541 6.262203 0.000000 8.415896 2.791733 6.406731 4.232284 3.837864 2.472629 4.978047 2.831349 5.194100 4.440811 1.404350 6.275467 2.458807 5.843291 0.000000 1.810461 8.962444 4.267673 4.868705 2.846705 4.315914 2.433007 5.133747 3.770392 2.438231 5.263270 1.400105 6.534193 1.418081 6.625502 0.000000 8.961715 1.811711 6.021949 3.707703 4.308131 2.839415 5.134683 2.431223 4.934292 5.250701 2.427049 6.532580 1.401451 6.610463 1.416440 7.151645 0.000000 7.313615 5.251245 2.484194 1.024826 3.851488 3.373397 3.352552 2.101078 2.059025 5.276186 4.539594 4.526162 2.618595 6.083566 4.812439 5.762582 4.011613 0.000000 4.939572 6.825829 5.868746 4.924060 2.193188 2.792915 3.447420 4.209283 4.736693 1.094160 2.731784 3.921802 5.203492 2.148954 4.082683 3.419940 5.133856 5.938966 0.000000 6.827002 4.940634 6.296541 4.624408 2.799560 2.184394 4.217380 3.440793 5.036104 2.728742 1.094193 5.207834 3.918205 4.080048 2.148903 5.142574 3.411113 5.508664 2.060427 0.000000 2.960951 8.970835 2.505316 4.031830 3.459195 4.669893 2.163835 4.872768 2.638307 3.921767 5.971450 1.094146 6.257111 3.455256 7.141829 2.188999 7.242752 4.650155 5.015727 6.236848 0.000000 9.003198 2.915358 4.839443 2.673153 4.681217 3.474597 4.900189 2.187914 4.082021 5.979808 3.919868 6.285403 1.095639 7.148610 3.451476 7.269174 2.174306 2.415204 6.244348 5.013804 6.696303 0.000000 2.915253 9.164274 6.184714 6.163439 3.459510 4.715022 3.916976 5.943153 5.404348 2.173861 5.100601 3.437678 7.189292 1.094607 6.493081 2.181435 7.402904 7.163345 2.475761 4.535275 4.358682 8.121923 0.000000 9.176001 2.922692 7.490305 5.325664 4.728434 3.464200 5.961231 3.924755 6.268014 5.105565 2.179101 7.203755 3.445024 6.497661 1.093442 7.420477 2.182806 5.888205 4.542579 2.482936 8.117717 4.348631 7.015390 0.000000 1.0357823 0.1717866 0.1473486 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= 185 185 185 185 185 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= 7750 NPrTT= 39157 LenC2= 6734 LenP2D= 22334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.97D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 184 184 184 184 184 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1548.43212252968 -1548.38857169055 0.043550839128 -1548.60659887439 -0.218027183833 -1548.58047102696 0.026127847430 -1548.71205582805 -0.131584801093 -1548.72294547263 -0.010889644583 -1548.72449746804 -0.001551995409 -1548.72469893641 -0.000201468371 -1548.72471186288 -0.000012926470 -1548.72469884430 0.000013018586 -1548.72469744261 0.000001401683 -1548.72469952672 -0.000002084108 -1548.72469946737 0.000000059354 -1548.72469961351 -0.000000146143 -1548.72469961751 -0.000000004003 -1548.72469961783 -0.000000000318 -1548.72469961782 0.000000000012 -1548.72469961782 0.000000000002 -1548.72469962 18 1.543949096644e+03 -6.203280721624e+03 1.833764543821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 402653184 MDV= 200497137 LenX= 200497137 LenY= 200456696 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.01680801e-01 -1.09481255e+00 -4.28740201e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.046907843 -0.001745857 -0.000003001 -0.045046607 0.002391958 -0.000005473 0.044350269 0.062551311 0.000017952 0.003132139 -0.022036697 0.000020158 -0.009571360 -0.003317389 0.000001374 0.004407990 -0.001193365 -0.000000739 0.001688959 0.006497812 0.000026668 -0.001931737 0.012571164 0.000003468 -0.048078066 -0.038343795 -0.000072995 -0.006744445 -0.004690421 -0.000000707 0.006616088 -0.005249169 -0.000004228 -0.000165478 0.009042357 0.000005262 0.010423232 0.004480447 0.000001707 0.002622955 -0.007804614 -0.000000488 -0.003323852 -0.007472414 0.000002727 -0.025193458 0.001028787 -0.000000027 0.020713254 -0.004517608 0.000002085 0.004336287 -0.000160113 0.000005517 0.002098771 -0.001680638 -0.000000481 -0.002866392 -0.000135046 0.000003981 -0.001982995 -0.000687010 -0.000001748 -0.001398486 0.003207973 -0.000001087 0.000913225 -0.001025046 0.000000498 -0.001908138 -0.001712628 -0.000000424 0.062551311 0.015071144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1548.73908686213 -1548.73935621994 -0.000269357803 -1548.73917411261 0.000182107324 -1548.73953702750 -0.000362914884 -1548.73956725460 -0.000030227103 -1548.73956797188 -0.000000717281 -1548.73958556377 -0.000017591890 -1548.73958595077 -0.000000386994 -1548.73958577160 0.000000179168 -1548.73958598979 -0.000000218192 -1548.73958599197 -0.000000002177 -1548.73958599234 -0.000000000371 -1548.73958599249 -0.000000000151 -1548.73958599247 0.000000000021 -1548.73958599 14 1.543091688767e+03 -6.164489055823e+03 1.814809740487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 402653184 MDV= 200497137 LenX= 200497137 LenY= 200456696 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.720654 -100.715782 -18.752075 -14.067094 -10.024576 -9.990024 -9.989646 -9.984525 -9.955427 -9.950486 -9.947680 -9.942925 -9.942481 -9.940579 -9.939527 -9.936865 -9.935902 -9.199743 -9.194880 -7.025563 -7.020705 -7.011781 -7.011296 -7.006931 -7.006406 -0.970298 -0.895552 -0.830899 -0.827049 -0.793610 -0.774970 -0.725761 -0.718573 -0.709378 -0.671361 -0.623658 -0.601716 -0.593374 -0.561347 -0.528067 -0.519206 -0.488559 -0.473179 -0.451567 -0.433922 -0.427411 -0.426138 -0.419542 -0.410046 -0.407672 -0.378038 -0.371770 -0.368674 -0.364271 -0.361619 -0.340106 -0.331244 -0.327849 -0.314116 -0.285734 -0.285058 -0.280560 -0.259288 -0.256442 -0.232929 -0.226843 -0.212120 -0.099301 -0.090753 -0.064347 -0.033779 -0.029264 -0.022673 0.000333 0.045613 0.057180 0.077167 0.087131 0.116095 0.121472 0.124076 0.131486 0.139999 0.154780 0.160105 0.166203 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 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 1.22401 0.97470 1.01011 1.09029 0.92661 1.78161 1.80352 1.80238 0.22886 0.22707 0.22780 0.65547 0.93511 0.91362 0.55150 0.96210 0.97364 0.74384 1.22402 0.97469 1.01015 1.08986 0.92796 1.78172 1.80339 1.80240 0.22884 0.22710 0.22780 0.65691 0.93319 0.91385 0.55464 0.96115 0.97451 1.13252 0.85917 0.97278 0.86406 1.24796 1.09250 1.03552 0.39914 0.26163 0.38105 1.15916 0.83106 0.82511 0.76551 0.98244 0.98735 1.15014 0.13025 0.15337 0.46394 1.17434 0.81377 0.75158 0.46037 0.91161 0.92240 0.77234 -0.15508 -0.19990 0.21208 1.17426 0.81382 0.74667 0.46279 0.90966 0.90735 0.81550 -0.15789 -0.16564 0.22618 1.17431 0.81380 0.74911 0.49875 0.92129 0.89906 0.79779 -0.09071 -0.12274 0.23994 1.17435 0.81387 0.76156 0.34391 0.91541 0.86413 0.80225 -0.10747 -0.06089 0.19111 1.17449 0.81392 0.78771 0.23062 0.83779 0.91048 0.75231 0.21113 0.11774 0.17240 1.17435 0.81400 0.75073 0.55288 0.92066 0.93446 0.76522 0.07906 0.13615 0.24072 1.17436 0.81400 0.75092 0.56297 0.92127 0.93827 0.75833 0.05847 0.13479 0.23978 1.17435 0.81394 0.75141 0.57925 0.92068 0.95173 0.74829 0.08087 0.09022 0.20045 1.17428 0.81407 0.74297 0.54450 0.89905 0.93362 0.81359 0.04945 0.14425 0.24496 1.17440 0.81404 0.75461 0.53449 0.92419 0.93012 0.75546 0.02835 0.07426 0.22460 1.17435 0.81408 0.74855 0.54144 0.92203 0.91818 0.78426 0.06114 0.06512 0.23441 1.17448 0.81397 0.74675 0.67443 0.76081 0.95763 0.82278 -0.05191 -0.01472 0.25292 1.17450 0.81396 0.74954 0.66854 0.75989 0.95534 0.81855 -0.06782 -0.00436 0.24710 0.48761 0.17424 0.51675 0.25378 0.51680 0.25628 0.50393 0.19574 0.50941 0.23205 0.51090 0.23094 0.51082 0.23043 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 O N C C C C C C C C C C C C C H H H H H H H -0.032227 -0.036025 -0.246321 -0.448327 0.336500 0.267298 0.119393 0.301770 -0.008600 -0.368235 -0.353157 -0.311203 -0.360737 -0.214509 -0.263555 -0.137137 -0.115244 0.338150 0.229464 0.226921 0.300334 0.258538 0.258163 0.258747 0.00000 -8.43588395e-01 -1.20588349e+00 6.19568076e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1442 -3.0650 0.0002 3.7406 -123.6830 -105.7880 -114.9783 -9.0982 0.0004 -0.0016 -8.8665 9.0284 -0.1619 -9.0982 0.0004 -0.0016 11.8541 -36.4746 -0.0034 -33.6764 6.6273 -0.0005 4.2496 12.0595 0.0033 0.0058 -7377.8801 -1355.2087 -123.1868 62.0133 -0.0101 -70.9048 0.0429 -0.0054 0.0581 -1301.3752 -1222.1208 -257.4317 0.0033 0.0041 19.0486 0 -1548.739586 8.5E-9 0.001465 -6.5920441,6.712404,-0.12036,-6.7642709,0.0003049,-0.0012125 C01 [X(C13H7Cl2N1O1)] -0.8435884 -1.2058835 0.000062 @ 0.002275218 -0.000020262 0.000000007 -0.001838261 0.000223551 0.000000000 0.001268735 0.001605649 0.000001394 0.002541031 0.001143297 0.000002590 0.000442078 -0.000067690 -0.000000292 -0.000428345 -0.000259150 0.000001165 0.001173078 0.000624026 0.000000134 -0.000677819 -0.000665166 -0.000000059 -0.003782890 -0.004193578 -0.000005111 -0.000479192 0.000736775 -0.000000123 0.000511616 0.000800082 0.000000302 0.002099836 -0.000389617 0.000000975 -0.001901281 0.000469771 -0.000000269 0.002439477 0.000054036 -0.000000342 -0.002452527 0.000601692 0.000000543 -0.006564244 -0.000027502 -0.000000025 0.005582292 -0.001276040 0.000000163 -0.000183716 -0.000047275 0.000000133 0.000229899 0.000265644 0.000000430 -0.000201069 0.000225764 -0.000000919 -0.000162977 0.000118340 -0.000000189 0.000093658 -0.000488898 -0.000000096 -0.000190064 0.000298199 0.000000314 0.000205469 0.000268350 -0.000000725 257.0511999999999 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,5,6,7,8,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s4s6;s3s4s7;s5;s6;s7;s8;s10;s11;s1s12s14;s2s13s15;s4;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000265048 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H7Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.0511999999999 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,5,6,7,8,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s4s6;s3s4s7;s5;s6;s7;s8;s10;s11;s1s12s14;s2s13s15;s4;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4246.inp" -scrdir="/scratch/" chk=000265048-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 000265048 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 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 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.006569 0.001467 0.013146 0.003202 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.201879e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1257.8480006806 200 460 200 67 67 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 0 257.0511999999999 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,5,6,7,8,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s4s6;s3s4s7;s5;s6;s7;s8;s10;s11;s1s12s14;s2s13s15;s4;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.772208 0.000000 5.437364 7.523516 0.000000 6.499986 5.211199 2.323381 0.000000 4.657064 6.119761 3.728556 2.826800 0.000000 6.126370 4.651117 4.204754 2.448178 1.469689 0.000000 4.107399 6.901056 2.446081 2.435943 1.432051 2.506572 0.000000 6.903298 4.101086 3.635637 1.400959 2.494106 1.431683 2.858784 0.000000 5.260019 6.544317 1.265420 1.408984 2.552797 2.941007 1.488774 2.505269 0.000000 4.099185 7.031532 4.890496 4.251894 1.426283 2.543807 2.445155 3.821486 3.831459 0.000000 7.039418 4.094680 5.623053 3.726660 2.552109 1.422579 3.833897 2.441434 4.361153 3.036808 0.000000 2.788834 8.310191 2.868225 3.721661 2.482831 3.816100 1.417942 4.276192 2.478254 2.828005 5.032330 0.000000 8.314175 2.780092 4.753399 2.433994 3.808245 2.482686 4.277446 1.419446 3.769554 5.023345 2.824232 5.694210 0.000000 2.790725 8.405019 5.114744 5.091626 2.467756 3.827532 2.822401 4.960942 4.310030 1.403320 4.439661 2.450542 6.262203 0.000000 8.415896 2.791734 6.406731 4.232283 3.837864 2.472629 4.978046 2.831349 5.194099 4.440811 1.404349 6.275467 2.458806 5.843291 0.000000 1.810460 8.962445 4.267674 4.868706 2.846705 4.315914 2.433007 5.133748 3.770393 2.438231 5.263270 1.400105 6.534193 1.418082 6.625502 0.000000 8.961715 1.811712 6.021949 3.707702 4.308130 2.839414 5.134683 2.431222 4.934291 5.250701 2.427048 6.532580 1.401451 6.610463 1.416440 7.151645 0.000000 7.313615 5.251246 2.484194 1.024826 3.851488 3.373397 3.352552 2.101078 2.059024 5.276186 4.539594 4.526161 2.618596 6.083567 4.812439 5.762582 4.011614 0.000000 4.939572 6.825830 5.868747 4.924060 2.193188 2.792916 3.447420 4.209284 4.736694 1.094160 2.731785 3.921803 5.203492 2.148954 4.082683 3.419940 5.133856 5.938966 0.000000 6.827002 4.940635 6.296541 4.624408 2.799561 2.184395 4.217381 3.440793 5.036104 2.728743 1.094193 5.207835 3.918204 4.080048 2.148902 5.142575 3.411113 5.508665 2.060427 0.000000 2.960951 8.970836 2.505316 4.031830 3.459196 4.669894 2.163836 4.872768 2.638308 3.921767 5.971451 1.094146 6.257111 3.455257 7.141829 2.189000 7.242752 4.650155 5.015728 6.236849 0.000000 9.003198 2.915358 4.839443 2.673152 4.681217 3.474596 4.900188 2.187913 4.082021 5.979808 3.919868 6.285402 1.095639 7.148611 3.451476 7.269174 2.174306 2.415204 6.244348 5.013804 6.696304 0.000000 2.915253 9.164274 6.184714 6.163438 3.459510 4.715022 3.916975 5.943154 5.404348 2.173861 5.100602 3.437678 7.189292 1.094606 6.493081 2.181435 7.402903 7.163345 2.475761 4.535275 4.358683 8.121923 0.000000 9.176001 2.922692 7.490306 5.325663 4.728434 3.464200 5.961231 3.924755 6.268014 5.105566 2.179101 7.203756 3.445024 6.497661 1.093442 7.420477 2.182806 5.888206 4.542579 2.482936 8.117718 4.348631 7.015391 0.000000 C13H7Cl2NO 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 0 257.0511999999999 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,5,6,7,8,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s4s6;s3s4s7;s5;s6;s7;s8;s10;s11;s1s12s14;s2s13s15;s4;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0357822 0.1717866 0.1473485 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= 7750 NPrTT= 39157 LenC2= 6734 LenP2D= 22334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.97D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 184 184 184 184 184 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1548.46172090691 -1548.29346451955 0.168256387361 -1548.58661921687 -0.293154697327 -1548.58157723584 0.005041981032 -1548.70136831019 -0.119791074347 -1548.73663068936 -0.035262379167 -1548.73880136253 -0.002170673178 -1548.73953630664 -0.000734944108 -1548.73959759975 -0.000061293107 -1548.73960274862 -0.000005148866 -1548.73958814259 0.000014606022 -1548.73958828409 -0.000000141501 -1548.73958824366 0.000000040435 -1548.73958858467 -0.000000341006 -1548.73958864506 -0.000000060398 -1548.73958864681 -0.000000001746 -1548.73958864709 -0.000000000278 -1548.73958864713 -0.000000000044 -1548.73958864713 0.000000000003 -1548.73958865 19 1.543091735028e+03 -6.164489108149e+03 1.814809783793e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216572. IVT= 141322 IEndB= 141322 NGot= 402653184 MDV= 200496813 LenX= 200496813 LenY= 200456372 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= 20100 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206082657. 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= 20100 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= 1.19D-14 1.33D-09 XBig12= 8.96D+02 2.11D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.19D-14 1.33D-09 XBig12= 1.27D+02 1.67D+00. 72 vectors produced by pass 2 Test12= 1.19D-14 1.33D-09 XBig12= 1.00D+00 1.58D-01. 72 vectors produced by pass 3 Test12= 1.19D-14 1.33D-09 XBig12= 1.97D-03 5.17D-03. 67 vectors produced by pass 4 Test12= 1.19D-14 1.33D-09 XBig12= 4.00D-07 4.57D-05. 19 vectors produced by pass 5 Test12= 1.19D-14 1.33D-09 XBig12= 5.43D-11 7.95D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.33D-09 XBig12= 6.51D-15 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 376 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.851 6.494 173.431 0.000 -0.010 61.576 606.871 39.416 407.751 0.000 -0.028 91.295 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1351.500S Mon Mar 5 16:34:43 2018 -100.72065 -100.71578 -18.75208 -14.06709 -10.02458 -9.99002 -9.98965 -9.98452 -9.95543 -9.95049 -9.94768 -9.94292 -9.94248 -9.94058 -9.93953 -9.93686 -9.93590 -9.19974 -9.19488 -7.02556 -7.02070 -7.01178 -7.01129 -7.00693 -7.00641 -0.97030 -0.89555 -0.83090 -0.82705 -0.79361 -0.77497 -0.72576 -0.71857 -0.70938 -0.67136 -0.62366 -0.60172 -0.59337 -0.56135 -0.52807 -0.51921 -0.48856 -0.47318 -0.45157 -0.43392 -0.42741 -0.42614 -0.41954 -0.41005 -0.40767 -0.37804 -0.37177 -0.36867 -0.36427 -0.36162 -0.34011 -0.33124 -0.32785 -0.31412 -0.28574 -0.28506 -0.28056 -0.25929 -0.25644 -0.23293 -0.22684 -0.21212 -0.09930 -0.09075 -0.06435 -0.03378 -0.02926 -0.02267 0.00033 0.04561 0.05718 0.07717 0.08713 0.11610 0.12147 0.12408 0.13149 0.14000 0.15478 0.16010 0.16620 0.17766 0.18056 0.19521 0.21617 0.22853 0.23304 0.24480 0.25281 0.26038 0.26150 0.26881 0.27368 0.28415 0.29270 0.29885 0.30385 0.31357 0.31780 0.33454 0.34177 0.34390 0.34634 0.35561 0.36334 0.36672 0.37144 0.37658 0.38096 0.38326 0.39524 0.40926 0.41509 0.42902 0.43751 0.44525 0.45037 0.46486 0.48750 0.49929 0.50485 0.51886 0.52406 0.52868 0.54082 0.57005 0.58574 0.59442 0.62081 0.62749 0.63833 0.63876 0.66276 0.67672 0.68257 0.68306 0.70645 0.74171 0.75324 0.76546 0.77508 0.78693 0.81677 0.82080 0.84868 0.85119 0.86621 0.91519 0.92937 0.94561 0.95376 0.97637 0.97841 0.99862 1.02104 1.06289 1.09351 1.10340 1.11396 1.13203 1.14481 1.16622 1.21095 1.26671 1.27355 1.34463 1.39345 1.42271 1.46675 1.70413 5.85817 5.86343 5.89110 5.89307 5.89668 5.89861 8.79355 8.82046 22.20978 22.40507 22.47049 22.52896 22.54663 22.56412 22.58906 22.64231 22.66990 22.68900 22.71632 22.74794 22.77762 31.48109 41.55758 217.69599 217.72626 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 O N C C C C C C C C C C C C C H H H H H H H -0.032228 -0.036010 -0.246326 -0.448287 0.336413 0.267288 0.119351 0.301781 -0.008593 -0.368144 -0.353123 -0.311171 -0.360771 -0.214538 -0.263551 -0.137139 -0.115249 0.338144 0.229451 0.226921 0.300324 0.258540 0.258170 0.258744 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 Cl Cl O N C C C C C C C C C C C C C -0.032228 -0.036010 -0.246326 -0.110143 0.336413 0.267288 0.119351 0.301781 -0.008593 -0.138693 -0.126202 -0.010847 -0.102231 0.043632 -0.004806 -0.137139 -0.115249 0.00000 -8.21950555e-01 -1.22075958e+00 6.21194966e-05 3.20850866e+02 6.49436454e+00 1.73431293e+02 3.43697445e-04 -1.02326686e-02 6.15755871e+01 -4.6739 -0.0024 -0.0023 -0.0015 4.8768 14.3211 41.4926 87.3321 102.8584 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 41.4512 87.3214 102.8490 121.6412 154.6693 201.9171 224.1381 235.8649 261.2456 333.6579 353.4172 359.3328 383.3767 428.0788 443.0050 456.5915 496.7278 527.2412 557.0432 587.1748 598.6641 654.8729 657.5773 691.8497 716.2155 735.2262 738.6119 781.1295 816.6668 824.4609 835.6623 866.8898 909.2842 934.1159 946.6846 965.8438 989.8055 1074.3824 1084.2286 1099.2186 1140.0914 1154.2085 1236.7629 1250.3013 1263.1475 1278.2544 1312.6022 1359.2455 1377.3724 1394.0422 1411.0778 1451.3159 1467.5859 1500.6819 1546.6041 1586.1005 1604.1400 1614.9378 1636.4817 3144.8627 3146.2241 3153.3899 3167.7666 3170.4129 3177.1875 3515.1271 13.4102 4.5263 9.5232 15.2257 5.8734 12.7760 7.1585 16.1892 4.8443 8.5256 4.6034 6.3607 12.6999 3.3253 7.0628 3.7323 7.7098 3.3016 7.5703 4.1406 6.0604 7.1434 2.4364 7.2098 2.3610 6.9902 2.1717 2.8481 1.4136 7.0901 1.9479 1.5650 4.7864 1.4437 1.3732 1.3502 7.2310 1.8886 2.0497 6.5158 1.7877 1.3354 1.6397 1.5004 2.5096 2.6024 1.9270 2.1440 7.1581 6.6813 5.2937 2.5378 3.5444 3.1457 7.9053 7.2432 6.8455 7.1712 5.6069 1.0923 1.0887 1.0872 1.0930 1.0963 1.0966 1.0766 0.0136 0.0203 0.0594 0.1327 0.0828 0.3069 0.2119 0.5306 0.1948 0.5592 0.3388 0.4839 1.0998 0.3590 0.8167 0.4584 1.1208 0.5407 1.3840 0.8411 1.2797 1.8050 0.6207 2.0333 0.7136 2.2263 0.6980 1.0239 0.5555 2.8395 0.8014 0.6929 2.3316 0.7422 0.7251 0.7421 4.1740 1.2844 1.4196 4.6386 1.3690 1.0482 1.4777 1.3819 2.3591 2.5053 1.9561 2.3339 8.0012 7.6500 6.2102 3.1494 4.4978 4.1739 11.1410 10.7360 10.3786 11.0193 8.8470 6.3649 6.3498 6.3696 6.4621 6.4923 6.5220 7.8374 0.1660 1.1344 1.2032 0.4187 0.0083 1.3178 0.0013 0.5995 4.5188 3.3751 0.0522 2.3614 20.1390 9.6882 12.3271 9.6136 4.6853 1.8720 6.9586 0.2629 11.9495 7.7403 28.5243 17.0066 9.7555 29.7423 38.7393 33.0398 62.8038 20.8297 11.0272 46.2087 42.8553 12.9688 0.1836 0.5836 11.8058 9.8242 53.1527 2.1307 11.0443 2.6218 56.0209 38.1421 30.2632 60.4143 13.5069 5.4313 74.4125 6.1647 0.9967 112.4375 52.8612 11.8119 19.8091 35.9351 38.4156 105.5362 406.2740 2.5829 3.2751 3.1856 0.7062 9.8361 5.1057 39.8540 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.35 0.00 0.00 0.33 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 -0.14 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.28 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 -0.39 0.00 0.00 -0.38 0.00 0.00 0.11 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.16 0.00 0.00 -0.15 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 -0.20 0.00 0.00 0.24 0.00 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 -0.21 0.00 0.00 0.26 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 -0.20 0.00 0.00 -0.33 0.00 0.00 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