Gaussian 09 GINC-KIMIK2025 CBGUSER 000243563 EM64L-G09RevD.01 20-Jan-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 193.58809999999994 0 1 AuxInfo=1/0/N:12,13,14,8,9,11,5,6,10,7,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:26ClN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s1s3;s5;s6s8;s2;s7s10;s5;s6;s10;s8;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22369.inp" -scrdir="/scratch/" chk=000243563.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243563 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R27 1 2 2 3 3 3 4 5 5 6 6 7 8 8 9 10 10 11 12 12 12 13 13 13 14 14 14 7 4 10 4 5 7 6 8 12 9 13 11 9 15 16 11 14 17 18 19 20 21 22 23 24 25 26 1.7292 1.3908 1.3329 1.4353 1.4386 1.4306 1.4436 1.3813 1.4935 1.3755 1.4919 1.3722 1.4169 1.0903 1.0902 1.435 1.4924 1.0887 1.1001 1.0997 1.0997 1.0951 1.102 1.102 1.1032 1.0994 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 4 4 4 5 2 2 3 3 3 8 4 4 9 1 1 3 5 5 9 6 6 8 2 2 11 7 7 10 5 5 5 18 18 19 6 6 6 21 21 22 10 10 10 24 24 25 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 5 7 7 3 6 6 8 12 12 9 13 13 3 11 11 9 15 15 8 16 16 11 14 14 10 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 119.6708 118.1863 114.8961 126.9176 122.7223 116.4102 120.8676 119.3787 123.1659 117.4555 118.6511 119.8213 121.5276 121.9076 115.6408 122.4516 122.0562 120.1739 117.7698 120.8601 120.6614 118.4785 121.6745 118.52 119.8055 118.5846 122.0228 119.3926 112.1429 111.9602 111.9623 105.8899 105.8866 108.6223 113.0878 110.8493 110.8467 107.9758 107.977 105.7799 111.882 111.2982 111.3024 107.1473 107.1492 107.8291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 5 5 7 7 4 4 7 7 4 4 5 5 2 2 3 3 3 3 12 12 3 3 3 8 8 8 4 4 13 13 4 4 4 9 9 9 1 1 3 3 5 5 15 15 2 2 14 14 2 2 2 11 11 11 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 4 4 10 10 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 11 11 11 11 9 9 9 9 11 11 11 11 14 14 14 14 14 14 3 6 11 14 2 6 2 6 8 12 8 12 1 11 1 11 9 13 9 13 9 15 9 15 18 19 20 18 19 20 8 16 8 16 21 22 23 21 22 23 10 17 10 17 6 16 6 16 7 17 7 17 24 25 26 24 25 26 -0.0049 179.9952 0.0021 -179.9935 179.9991 -0.001 0.0032 -179.9969 -0.009 179.9892 179.9864 -0.0155 179.994 0.0011 -0.0015 -179.9944 -179.9913 0.0109 0.0089 -179.9889 0.0114 -179.994 -179.9868 0.0077 -179.9928 -61.1245 61.1417 0.0054 118.8736 -118.8601 -0.0068 179.9962 179.9909 -0.006 -179.971 -58.5486 58.6069 0.0312 121.4537 -121.3908 -179.997 0.0022 -0.0037 179.9955 -0.0034 179.9937 -179.998 -0.001 0.0021 -179.9971 179.9977 -0.0015 -0.0516 119.7887 -119.8974 179.9527 -60.207 60.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5903 LenP2D= 19924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.57D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00852 0.00866 0.00873 0.01441 0.01460 0.01520 0.01611 0.01632 0.01644 0.01875 0.01908 0.02005 0.02074 0.02095 0.02125 0.02225 0.02250 0.06907 0.07257 0.07298 0.07374 0.07375 0.07422 0.14271 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16062 0.16140 0.19299 0.22515 0.24141 0.24621 0.24990 0.25000 0.25000 0.25000 0.25194 0.27918 0.32746 0.33162 0.33198 0.33326 0.33456 0.33460 0.33600 0.33652 0.33714 0.33748 0.33766 0.34024 0.34214 0.34777 0.34790 0.34989 0.36892 0.38393 0.39214 0.40274 0.43116 0.45630 0.47489 0.48604 0.49779 0.56666 0.65932 RFO step: Lambda=-4.25321817D-05 EMin= 8.51973858D-03 1 2 3 0.00203652 0.00000657 0.00000000 0.00000293 0.00000118 0.00000118 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 R27 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 A43 A44 A45 A46 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 3.46381 2.62568 2.54178 2.77614 2.74231 2.72746 2.72920 2.65215 2.87751 2.64001 2.85959 2.63072 2.68954 2.07218 2.07165 2.70648 2.86122 2.06703 2.08659 2.08615 2.08615 2.08717 2.08708 2.08710 2.08023 2.09110 2.09108 2.08448 2.07832 1.98151 2.22335 2.16078 2.01425 2.10815 2.05347 2.18420 2.04552 2.06234 2.09437 2.12648 2.15424 1.99737 2.13157 2.14848 2.06445 2.07026 2.11561 2.08701 2.08056 2.11990 2.06618 2.09710 2.08812 2.10055 2.09452 1.90563 1.96145 1.96147 1.88599 1.88600 1.86025 1.93032 1.93822 1.93820 1.90367 1.90362 1.84763 1.91114 1.94074 1.94078 1.89979 1.89986 1.87042 -0.00002 3.14158 0.00001 -3.14155 -3.14155 0.00003 0.00003 -3.14157 -0.00003 3.14155 3.14157 -0.00003 3.14156 -0.00003 -0.00004 3.14156 3.14158 0.00000 -0.00001 -3.14159 0.00000 -3.14158 -3.14158 0.00003 -3.14151 -1.04911 1.04927 0.00007 2.09247 -2.09234 -0.00002 3.14157 3.14156 -0.00004 -3.14123 -1.02510 1.02589 0.00037 2.11651 -2.11569 -3.14158 0.00000 0.00001 3.14159 0.00003 -3.14156 -3.14158 0.00001 0.00000 -3.14158 3.14156 -0.00002 -0.00079 2.09932 -2.10103 3.14083 -1.04224 1.04060 0.00079 -0.00061 -0.00009 -0.00010 -0.00099 -0.00168 -0.00064 -0.00053 -0.00046 -0.00069 -0.00002 -0.00089 -0.00026 -0.00021 -0.00019 0.00026 -0.00015 -0.00045 -0.00049 -0.00017 -0.00017 -0.00043 -0.00011 -0.00011 -0.00011 -0.00025 -0.00025 0.00014 0.00006 -0.00051 0.00045 0.00003 0.00017 -0.00021 0.00019 -0.00039 0.00020 0.00012 -0.00015 0.00003 -0.00041 -0.00087 0.00128 -0.00023 0.00015 0.00009 0.00008 -0.00015 0.00008 -0.00024 -0.00028 0.00052 -0.00070 0.00041 0.00029 0.00037 -0.00003 -0.00003 -0.00023 -0.00023 0.00012 0.00041 -0.00006 -0.00006 -0.00017 -0.00017 0.00004 0.00019 -0.00003 -0.00003 -0.00009 -0.00009 0.00004 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 -0.00006 0.00006 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00133 -0.00049 -0.00005 -0.00015 -0.00034 -0.00066 -0.00058 -0.00067 -0.00119 -0.00060 -0.00046 -0.00120 -0.00122 -0.00002 -0.00015 -0.00074 -0.00031 -0.00008 -0.00018 -0.00030 -0.00030 -0.00027 -0.00016 -0.00016 -0.00001 -0.00029 -0.00029 0.00007 -0.00036 -0.00122 0.00158 0.00018 0.00021 -0.00039 0.00049 0.00101 -0.00150 0.00049 -0.00003 -0.00046 0.00095 -0.00274 0.00179 -0.00017 -0.00013 0.00030 -0.00005 -0.00014 0.00019 0.00016 -0.00054 0.00039 -0.00098 0.00011 0.00086 -0.00055 -0.00065 -0.00065 0.00099 0.00099 0.00002 -0.00025 -0.00047 -0.00047 0.00032 0.00032 0.00061 -0.00032 -0.00044 -0.00044 0.00063 0.00063 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00045 -0.00047 -0.00001 0.00045 -0.00046 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00010 0.00007 -0.00001 -0.00010 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00030 -0.00028 0.00001 0.00029 -0.00028 0.00476 -0.00128 0.00027 0.00041 -0.00269 -0.00455 -0.00158 -0.00039 -0.00032 -0.00077 0.00068 -0.00101 0.00010 -0.00056 -0.00041 0.00121 0.00015 -0.00136 -0.00154 -0.00032 -0.00032 -0.00113 -0.00025 -0.00025 -0.00045 -0.00057 -0.00057 0.00102 0.00105 -0.00226 0.00121 0.00012 0.00083 -0.00095 0.00017 -0.00230 0.00213 0.00017 -0.00058 0.00041 -0.00238 -0.00247 0.00484 -0.00101 0.00049 0.00052 0.00058 -0.00129 0.00071 -0.00081 -0.00132 0.00213 -0.00291 0.00178 0.00114 0.00223 0.00021 0.00019 -0.00176 -0.00176 0.00066 0.00253 -0.00023 -0.00022 -0.00107 -0.00105 -0.00012 0.00091 -0.00002 -0.00003 -0.00054 -0.00055 0.00018 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00005 -0.00062 0.00053 -0.00004 -0.00061 0.00054 0.00001 0.00002 0.00001 0.00002 -0.00006 0.00015 -0.00029 -0.00006 0.00015 -0.00029 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00005 0.00014 0.00006 -0.00004 0.00016 0.00609 -0.00177 0.00022 0.00025 -0.00304 -0.00520 -0.00216 -0.00106 -0.00151 -0.00136 0.00022 -0.00221 -0.00112 -0.00059 -0.00056 0.00047 -0.00017 -0.00144 -0.00172 -0.00062 -0.00062 -0.00139 -0.00041 -0.00042 -0.00046 -0.00085 -0.00085 0.00108 0.00068 -0.00347 0.00279 0.00029 0.00104 -0.00134 0.00065 -0.00129 0.00063 0.00066 -0.00061 -0.00004 -0.00143 -0.00521 0.00664 -0.00118 0.00036 0.00082 0.00052 -0.00142 0.00090 -0.00065 -0.00186 0.00252 -0.00389 0.00189 0.00200 0.00168 -0.00044 -0.00046 -0.00077 -0.00077 0.00068 0.00228 -0.00070 -0.00069 -0.00075 -0.00074 0.00049 0.00059 -0.00047 -0.00047 0.00008 0.00008 0.00019 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00006 -0.00017 0.00007 -0.00004 -0.00016 0.00008 0.00002 0.00002 0.00002 0.00002 -0.00007 0.00006 -0.00021 -0.00007 0.00005 -0.00021 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00024 -0.00013 0.00007 0.00026 -0.00012 3.46990 2.62391 2.54200 2.77639 2.73928 2.72225 2.72704 2.65109 2.87600 2.63865 2.85981 2.62851 2.68842 2.07159 2.07109 2.70695 2.86105 2.06559 2.08486 2.08553 2.08553 2.08578 2.08667 2.08668 2.07977 2.09024 2.09023 2.08556 2.07900 1.97804 2.22614 2.16108 2.01529 2.10682 2.05412 2.18291 2.04616 2.06300 2.09376 2.12643 2.15281 1.99216 2.13821 2.14730 2.06481 2.07108 2.11614 2.08559 2.08146 2.11925 2.06432 2.09961 2.08423 2.10244 2.09652 1.90732 1.96101 1.96101 1.88522 1.88523 1.86093 1.93259 1.93752 1.93751 1.90292 1.90288 1.84812 1.91173 1.94027 1.94031 1.89987 1.89994 1.87061 -0.00001 3.14158 0.00000 -3.14154 -3.14156 0.00003 0.00002 -3.14157 -0.00002 3.14157 3.14158 -0.00001 3.14156 -0.00002 -0.00004 3.14157 3.14158 0.00000 -0.00001 3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14156 -1.04928 1.04933 0.00003 2.09231 -2.09226 -0.00001 3.14159 3.14157 -0.00002 -3.14130 -1.02504 1.02568 0.00030 2.11657 -2.11590 -3.14157 0.00001 0.00001 3.14159 0.00001 -3.14158 -3.14158 0.00001 0.00000 -3.14158 3.14154 -0.00004 -0.00074 2.09956 -2.10116 3.14090 -1.04198 1.04048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001683 0.000319 0.007927 0.002037 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.697592e-05 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 R27 1 2 2 3 3 3 4 5 5 6 6 7 8 8 9 10 10 11 12 12 12 13 13 13 14 14 14 7 4 10 4 5 7 6 8 12 9 13 11 9 15 16 11 14 17 18 19 20 21 22 23 24 25 26 1.833 1.3894 1.3451 1.4691 1.4512 1.4433 1.4442 1.4035 1.5227 1.397 1.5132 1.3921 1.4232 1.0965 1.0963 1.4322 1.5141 1.0938 1.1042 1.1039 1.1039 1.1045 1.1044 1.1044 1.1008 1.1066 1.1066 -DE/DX = 0.0008|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = -0.0017|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 A43 A44 A45 A46 4 4 4 5 2 2 3 3 3 8 4 4 9 1 1 3 5 5 9 6 6 8 2 2 11 7 7 10 5 5 5 18 18 19 6 6 6 21 21 22 10 10 10 24 24 25 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 5 7 7 3 6 6 8 12 12 9 13 13 3 11 11 9 15 15 8 16 16 11 14 14 10 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 119.4316 119.0789 113.5323 127.3888 123.8038 115.408 120.7882 117.6549 125.1453 117.1998 118.1632 119.9988 121.8381 123.4287 114.4411 122.1302 123.099 118.2841 118.6169 121.2158 119.5769 119.2073 121.4615 118.3836 120.1549 119.6405 120.3524 120.0071 109.1847 112.3831 112.3839 108.0595 108.0597 106.5846 110.5989 111.0518 111.0508 109.0722 109.0694 105.8616 109.5001 111.1962 111.1985 108.8497 108.854 107.1672 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0009|-DE/DX = 0.0013|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 10 10 4 4 5 5 7 7 4 4 7 7 4 4 5 5 2 2 3 3 3 3 12 12 3 3 3 8 8 8 4 4 13 13 4 4 4 9 9 9 1 1 3 3 5 5 15 15 2 2 14 14 2 2 2 11 11 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 4 4 10 10 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 11 11 11 11 9 9 9 9 11 11 11 11 14 14 14 14 14 3 6 11 14 2 6 2 6 8 12 8 12 1 11 1 11 9 13 9 13 9 15 9 15 18 19 20 18 19 20 8 16 8 16 21 22 23 21 22 23 10 17 10 17 6 16 6 16 7 17 7 17 24 25 26 24 25 -0.0014 179.9991 0.0004 -179.9976 -179.9976 0.0018 0.0019 -179.9987 -0.0016 179.9975 179.999 -0.0019 179.9984 -0.0015 -0.0021 179.998 179.9991 -0.0001 -0.0003 180.0004 0.0 180.0009 -179.9992 0.0018 -179.9951 -60.1097 60.1187 0.004 119.8894 -119.8822 -0.0013 179.9986 179.998 -0.0021 -179.9794 -58.7337 58.7791 0.0214 121.2671 -121.2201 -179.9992 0.0001 0.0007 180.0 0.0015 -179.9984 -179.9994 0.0007 -0.0001 -179.9994 179.9979 -0.0014 -0.0455 120.2821 -120.3799 179.9565 -59.7159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.58809999999994 AuxInfo=1/0/N:12,13,14,8,9,11,5,6,10,7,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:26ClN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s1s3;s5;s6s8;s2;s7s10;s5;s6;s10;s8;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.518352 0.000000 2.766234 2.480431 0.000000 4.045669 1.390832 1.435257 0.000000 3.224449 3.763255 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3.426902 3.414767 2.147083 5.354324 2.160837 1.090212 5.747031 6.123649 4.618463 2.732061 6.980984 2.444719 0.000000 2.771687 3.385689 3.452662 3.862801 4.718268 5.304170 2.156954 5.883807 6.133419 2.185827 1.088694 5.172980 6.129756 2.733165 6.839922 7.204258 0.000000 3.961365 5.915286 3.493819 4.628188 2.163175 4.822116 4.196110 2.553391 3.970268 6.287743 5.562845 1.100107 6.282541 7.772755 2.262322 4.591640 6.271226 0.000000 2.626703 5.326144 2.924020 4.257900 2.160626 4.887090 3.144549 3.195266 4.448192 5.403503 4.464914 1.099712 6.356063 6.823360 3.405279 5.302542 5.023526 1.755580 0.000000 2.626477 5.326367 2.924160 4.258100 2.160647 4.887288 3.144616 3.195203 4.448264 5.403676 4.465001 1.099706 6.356358 6.823513 3.405088 5.302594 5.023547 1.755538 1.786360 0.000000 7.431923 3.892537 4.671793 3.474553 4.886747 2.169452 5.879497 4.060107 2.645760 5.224753 6.129770 6.335172 1.095146 6.049558 4.708620 2.412589 7.186349 6.611616 6.911454 6.911595 0.000000 6.787130 2.760073 4.197543 2.837894 4.847762 2.147218 5.126045 4.449857 3.236195 4.004525 5.080448 6.321498 1.102024 4.649450 5.330233 3.508630 6.064716 6.836948 6.906507 6.675740 1.777280 0.000000 6.787396 2.760972 4.197671 2.838246 4.847556 2.147182 5.126404 4.449491 3.235812 4.005450 5.081129 6.321177 1.102017 4.650643 5.329742 3.508070 6.065471 6.836454 6.675059 6.906645 1.777287 1.757674 0.000000 6.087615 2.544281 4.838449 3.934468 6.223705 4.781655 4.574495 6.728472 6.122313 2.161416 3.463485 7.385392 4.576857 1.103203 7.817345 6.900214 3.808751 8.332191 7.518788 7.519186 5.608505 4.162429 4.163401 0.000000 5.337739 3.162979 4.829332 4.366187 6.248934 5.516777 4.135910 7.032104 6.728277 2.151295 2.849280 7.160429 5.682309 1.099414 8.101869 7.639254 2.788547 8.191319 7.274929 7.053397 6.754889 5.211748 5.504529 1.772273 0.000000 5.337045 3.163637 4.829460 4.366753 6.249133 5.517658 4.135538 7.032662 6.729119 2.151337 2.848661 7.160298 5.683419 1.099401 8.102437 7.640245 2.787370 8.191286 7.053085 7.274639 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22403 0.97463 1.00909 1.09044 0.92097 1.80427 1.78308 1.80175 0.22658 0.22835 0.22757 0.94930 0.67951 0.90876 0.93383 0.53130 0.95624 1.15971 0.83030 0.88456 0.74568 0.93201 1.16720 0.84313 -0.11599 0.27551 0.28792 1.17427 0.81375 0.74959 0.42639 0.91770 0.90895 0.80789 -0.18112 -0.19170 0.20735 1.17435 0.81370 0.75980 0.44753 0.87823 0.91891 0.78943 0.10124 0.18006 0.22753 1.17434 0.81387 0.75652 0.36938 0.90877 0.92284 0.77047 -0.27071 -0.07118 0.20254 1.17437 0.81385 0.76044 0.36099 0.92803 0.91117 0.75597 -0.21956 -0.13787 0.19377 1.17439 0.81373 0.74841 0.69288 0.97827 0.79281 0.81903 0.04109 -0.06812 0.26087 1.17436 0.81398 0.75238 0.54551 0.94013 0.92323 0.76638 0.17419 0.13445 0.24867 1.17436 0.81398 0.75309 0.55149 0.94154 0.92944 0.75982 0.11408 0.17495 0.24558 1.17442 0.81401 0.77253 0.34661 0.91373 0.90163 0.74566 -0.11194 0.08831 0.20914 1.17431 0.81396 0.74797 0.51846 0.92783 0.92587 0.79274 0.08885 0.10407 0.23048 1.17415 0.81426 0.72143 0.73048 0.93059 0.89010 0.92964 0.26171 0.15911 0.23076 1.17415 0.81427 0.72535 0.71291 0.94222 0.87277 0.93418 0.23574 0.16036 0.24532 1.17416 0.81428 0.72585 0.71741 0.88571 0.93980 0.92540 0.15833 0.25595 0.20540 0.51946 0.24376 0.51932 0.23725 0.51282 0.22633 0.51548 0.25358 0.50941 0.25032 0.50941 0.25031 0.51568 0.26969 0.50732 0.24981 0.50733 0.24984 0.50613 0.23868 0.50939 0.25920 0.50940 0.25921 -0.0700 -0.3347 0.0000 0.3419 -76.5289 -89.1200 -91.8105 -1.1469 0.0015 0.0002 9.2909 -3.3002 -5.9907 -1.1469 0.0015 0.0002 -2.6027 70.2222 0.0352 -17.8927 19.0121 0.0166 1.4617 19.1026 0.0099 -0.0007 -1835.5578 -2072.7092 -117.4812 -3.2780 -0.0618 -1.5935 -0.0706 -0.0487 -0.0630 -658.9750 -372.2114 -368.8059 -0.0062 -0.0244 9.0878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.58809999999994 AuxInfo=1/0/N:12,13,14,8,9,11,5,6,10,7,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:26ClN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s1s3;s5;s6s8;s2;s7s10;s5;s6;s10;s8;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.649282 0.000000 2.890978 2.521900 0.000000 4.185027 1.389448 1.469071 0.000000 3.355484 3.815372 1.451170 2.517202 0.000000 5.418421 2.395486 2.532984 1.444232 2.913745 0.000000 1.832968 2.823400 1.443308 2.436072 2.594737 3.785214 0.000000 4.757310 4.204160 2.442577 2.816861 1.403455 2.457290 3.819144 0.000000 5.620289 3.670475 2.855741 2.437644 2.485333 1.397035 4.290019 1.423243 0.000000 4.081839 1.345052 2.868128 2.361443 4.314517 3.641395 2.441576 5.048179 4.795383 0.000000 2.722008 2.423067 2.481601 2.775337 3.851137 4.217496 1.392116 4.916633 5.074145 1.432207 0.000000 3.071777 5.155699 2.639810 3.955742 1.522711 4.431808 3.205637 2.498400 3.841955 5.402908 4.595942 0.000000 6.739444 2.797528 3.916239 2.561456 4.426968 1.513232 4.993742 3.855604 2.544008 4.138898 5.096337 5.944574 0.000000 5.262111 2.457207 4.382221 3.743250 5.827940 4.847593 3.827249 6.512900 6.120152 1.514094 2.553887 6.896478 4.969878 0.000000 5.398677 5.299711 3.436484 3.913155 2.151873 3.434579 4.730607 1.096549 2.173246 6.130170 5.916334 2.647756 4.716436 7.603459 0.000000 6.688709 4.552610 3.951516 3.438224 3.459977 2.159957 5.386238 2.179484 1.096270 5.761561 6.140525 4.677198 2.756489 7.007112 2.483391 0.000000 2.798731 3.402379 3.471261 3.868819 4.750905 5.310140 2.161796 5.912177 6.152267 2.194218 1.093825 5.269214 6.144661 2.763634 6.870349 7.225075 0.000000 4.143772 5.966028 3.517665 4.667931 2.154732 4.846107 4.270672 2.535403 3.958429 6.362625 5.652527 1.104173 6.323370 7.871400 2.204880 4.582533 6.362806 0.000000 2.769601 5.442900 2.993764 4.362108 2.194897 4.986329 3.241187 3.248109 4.517508 5.527711 4.586056 1.103945 6.478338 6.971036 3.422817 5.377032 5.130315 1.787079 0.000000 2.769660 5.443004 2.993833 4.362178 2.194909 4.986361 3.241288 3.248076 4.517492 5.527835 4.586181 1.103946 6.478381 6.971161 3.422737 5.376989 5.130443 1.787082 1.770055 0.000000 7.578622 3.888640 4.697206 3.479139 4.927925 2.164670 5.903411 4.064268 2.643211 5.232967 6.133289 6.396340 1.104485 6.067272 4.726006 2.390539 7.198057 6.599263 6.990983 6.990909 0.000000 6.950045 2.762545 4.258638 2.866398 4.931230 2.170328 5.172527 4.500387 3.278267 4.013681 5.092786 6.435058 1.104434 4.654267 5.392711 3.533697 6.084083 6.885823 7.033415 6.808142 1.799124 0.000000 6.950342 2.763138 4.258830 2.866692 4.931200 2.170323 5.172872 4.500175 3.278001 4.014303 5.093294 6.434998 1.104444 4.655008 5.392403 3.533276 6.084628 6.885630 6.808023 7.033522 1.799100 1.762483 0.000000 6.174743 2.525159 4.861025 3.913911 6.256895 4.744818 4.590018 6.729290 6.107580 2.148719 3.456249 7.474367 4.529195 1.100808 7.824651 6.873676 3.824938 8.376692 7.626872 7.627177 5.583111 4.118976 4.119421 0.000000 5.424881 3.196373 4.892659 4.396456 6.325055 5.537294 4.183035 7.087517 6.769823 2.174513 2.871491 7.294090 5.695279 1.106561 8.162523 7.673488 2.817456 8.297444 7.419583 7.204033 6.781899 5.225623 5.518644 1.795373 0.000000 5.424161 3.196955 4.892722 4.396922 6.325148 5.538031 4.182662 7.087882 6.770463 2.174536 2.870894 7.293930 5.696304 1.106553 8.162872 7.674257 2.816338 8.297366 7.203722 7.419316 6.783070 5.518769 5.227555 1.795415 1.780945 0.000000 0.7102599 0.6209521 0.3333780 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= 168 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5886 LenP2D= 19796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.85D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -978.205931186996 -978.260438839626 -0.054507652630 -978.421896982406 -0.161458142779 -977.673771923606 0.748125058800 -978.405604964256 -0.731833040650 -978.499525728680 -0.093920764424 -978.499887772547 -0.000362043867 -978.500009348293 -0.000121575746 -978.500048489237 -0.000039140945 -978.500049304003 -0.000000814766 -978.499930662341 0.000118641662 -978.499930865877 -0.000000203536 -978.499930730449 0.000000135428 -978.499930933445 -0.000000202996 -978.499930939554 -0.000000006109 -978.499930940009 -0.000000000455 -978.499930940067 -0.000000000058 -978.499930940073 -0.000000000006 -978.499930940 18 9.752133566552e+02 -4.191903357024e+03 1.291005953606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.75391730e-02 -1.31664029e-01 1.58621308e-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 25 26 17 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003078349 -0.047354291 -0.000000867 -0.009079937 0.010504265 -0.000000503 -0.006554684 -0.000584029 0.000002339 0.006767100 0.012365194 -0.000001112 0.002672303 -0.008506459 0.000001373 0.012205038 0.001397655 0.000000414 -0.004932252 0.022402324 0.000003383 -0.007692598 0.010951556 -0.000003511 -0.013279919 -0.004068350 0.000003747 -0.001320518 -0.006924487 -0.000003937 0.012701427 0.015078289 -0.000001231 -0.010376769 -0.014536259 -0.000000649 0.008993352 0.009711480 0.000010000 0.010109881 0.009779997 -0.000002693 -0.002576627 -0.003763896 -0.000001753 -0.001462213 0.003994782 0.000000872 0.001137764 -0.003139756 -0.000000708 -0.003742435 0.005028968 -0.000002875 0.001775453 -0.003403439 0.000233715 0.001778953 -0.003403875 -0.000232506 -0.006519412 0.000501402 -0.000000200 0.002079653 0.000682477 0.000888248 0.002082074 0.000688696 -0.000898238 -0.003972081 -0.001259139 0.000001763 0.003062500 -0.003067304 0.002792116 0.003065597 -0.003075799 -0.002787187 0.047354291 0.008156474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -978.509756546092 -978.509901630947 -0.000145084855 -978.509891090393 0.000010540554 -978.509909578558 -0.000018488164 -978.509911679197 -0.000002100639 -978.509822556028 0.000089123169 -978.509822670326 -0.000000114298 -978.509822545268 0.000000125058 -978.509822796508 -0.000000251240 -978.509822813697 -0.000000017190 -978.509822814182 -0.000000000484 -978.509822814236 -0.000000000054 -978.509822814251 -0.000000000015 -978.509822814 13 9.745187454115e+02 -4.161359547066e+03 1.276143629680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.710799 -13.996193 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22401 0.97489 1.00959 1.09106 0.92621 1.80375 1.78170 1.80204 0.22691 0.22905 0.22786 0.93906 0.65427 0.90872 0.95451 0.57391 0.97536 1.15974 0.83027 0.88614 0.75500 0.92849 1.16131 0.84152 -0.10818 0.27331 0.29065 1.17434 0.81379 0.74847 0.47143 0.91115 0.89154 0.80211 -0.19292 -0.21328 0.21449 1.17439 0.81372 0.75933 0.46796 0.87712 0.90578 0.78795 0.09318 0.18160 0.23099 1.17440 0.81391 0.75454 0.41591 0.89654 0.91166 0.76276 -0.24407 -0.06375 0.20392 1.17442 0.81387 0.75927 0.39345 0.92017 0.90348 0.74914 -0.20628 -0.13007 0.19667 1.17454 0.81374 0.74499 0.74000 0.96325 0.74469 0.80646 0.02869 -0.05185 0.25792 1.17440 0.81400 0.75324 0.55009 0.93370 0.91678 0.76066 0.16610 0.11906 0.25420 1.17439 0.81401 0.75312 0.55841 0.93326 0.92418 0.75628 0.11238 0.16396 0.24887 1.17445 0.81402 0.77192 0.35939 0.90672 0.89514 0.74541 -0.10753 0.08372 0.21031 1.17434 0.81398 0.74983 0.52195 0.92256 0.92378 0.78731 0.09010 0.08933 0.23513 1.17419 0.81429 0.72230 0.73072 0.92257 0.87843 0.93034 0.24480 0.16393 0.23558 1.17419 0.81428 0.72525 0.71715 0.93809 0.86063 0.93331 0.22991 0.15951 0.24451 1.17419 0.81430 0.72535 0.72411 0.87606 0.93738 0.92212 0.15740 0.24739 0.20752 0.51672 0.25473 0.51620 0.24574 0.51022 0.23085 0.51344 0.26310 0.50715 0.25020 0.50715 0.25020 0.51220 0.27953 0.50616 0.25042 0.50616 0.25044 0.50675 0.24036 0.50654 0.26300 0.50655 0.26302 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl N C C C C C C C C C C C C H H H H H H H H H H H H -0.046738 -0.018246 0.378879 -0.292017 0.374176 0.425890 -0.222409 -0.442233 -0.438860 0.146461 -0.308290 -0.817149 -0.796825 -0.785806 0.228549 0.238062 0.258921 0.223456 0.242649 0.242652 0.208268 0.243422 0.243400 0.252885 0.230465 0.230437 0.00000 -5.27491643e-02 3.19671043e-02 1.78528362e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1341 0.0813 0.0000 0.1568 -75.9750 -89.9415 -92.4274 -0.6528 0.0017 0.0003 10.1396 -3.8268 -6.3128 -0.6528 0.0017 0.0003 -5.4489 78.1978 0.0414 -20.0657 20.1727 0.0131 0.5694 21.0684 0.0105 -0.0002 -1868.6040 -2174.3677 -118.7244 -4.2038 -0.0497 2.3219 -0.0736 -0.0611 -0.0652 -682.2899 -380.7545 -386.2486 -0.0093 -0.0253 9.4698 0 -978.5098228 7.351E-9 6.329E-4 7.5385638,-2.8451663,-4.6933975,-0.4853447,0.0012445,0.00019 C01 [X(C12H12Cl1N1)] -0.0527492 0.0319671 0.0000179 @ 0.000093896 -0.000796628 0.000000121 -0.000496995 -0.000405755 -0.000000021 -0.000340271 -0.002228771 -0.000000012 0.000497967 0.000769983 -0.000000897 0.000352088 0.000683177 0.000000006 -0.000258632 -0.000783737 0.000000261 -0.000493489 0.004053330 -0.000000350 0.000008245 -0.000280112 0.000001306 0.000515119 -0.000076402 0.000000890 0.000190207 0.000085907 -0.000000881 -0.000015623 -0.002069054 0.000000968 0.000205284 0.000424937 -0.000000653 -0.000391884 0.000029540 -0.000002444 -0.000110509 0.000126404 0.000001027 0.000198605 0.000083682 -0.000000463 0.000213571 -0.000043544 -0.000000561 -0.000317872 0.000326836 -0.000000110 0.000491684 -0.000297729 0.000000501 -0.000227946 0.000136556 0.000039311 -0.000227309 0.000137402 -0.000039463 0.000515882 -0.000010881 0.000000148 -0.000119948 -0.000006314 -0.000051647 -0.000119380 -0.000006853 0.000053691 0.000139757 -0.000105205 0.000000176 -0.000151016 0.000126076 -0.000171678 -0.000151431 0.000127156 0.000170771 193.58809999999994 AuxInfo=1/0/N:12,13,14,8,9,11,5,6,10,7,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:26ClN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s1s3;s5;s6s8;s2;s7s10;s5;s6;s10;s8;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000243563 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H12ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.58809999999994 0 1 AuxInfo=1/0/N:12,13,14,8,9,11,5,6,10,7,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:26ClN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s1s3;s5;s6s8;s2;s7s10;s5;s6;s10;s8;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22782.inp" -scrdir="/scratch/" chk=000243563-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243563 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.004151 0.000637 0.009178 0.002794 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.234484e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 932.1873511154 172 396 172 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.58809999999994 AuxInfo=1/0/N:12,13,14,8,9,11,5,6,10,7,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:26ClN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s1s3;s5;s6s8;s2;s7s10;s5;s6;s10;s8;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.649282 0.000000 2.890978 2.521900 0.000000 4.185027 1.389448 1.469071 0.000000 3.355484 3.815372 1.451170 2.517202 0.000000 5.418421 2.395486 2.532984 1.444232 2.913745 0.000000 1.832967 2.823400 1.443308 2.436073 2.594737 3.785215 0.000000 4.757311 4.204160 2.442577 2.816862 1.403455 2.457290 3.819144 0.000000 5.620288 3.670474 2.855740 2.437643 2.485332 1.397035 4.290018 1.423243 0.000000 4.081838 1.345053 2.868129 2.361444 4.314517 3.641396 2.441577 5.048179 4.795383 0.000000 2.722007 2.423067 2.481602 2.775337 3.851137 4.217496 1.392116 4.916633 5.074144 1.432207 0.000000 3.071777 5.155699 2.639810 3.955742 1.522711 4.431808 3.205638 2.498401 3.841955 5.402909 4.595942 0.000000 6.739443 2.797527 3.916238 2.561455 4.426967 1.513232 4.993742 3.855604 2.544008 4.138899 5.096337 5.944574 0.000000 5.262110 2.457208 4.382222 3.743250 5.827940 4.847593 3.827249 6.512901 6.120152 1.514094 2.553887 6.896478 4.969878 0.000000 5.398677 5.299710 3.436484 3.913155 2.151873 3.434579 4.730608 1.096549 2.173246 6.130170 5.916334 2.647757 4.716436 7.603460 0.000000 6.688709 4.552609 3.951516 3.438223 3.459977 2.159956 5.386238 2.179484 1.096270 5.761562 6.140525 4.677198 2.756488 7.007112 2.483390 0.000000 2.798730 3.402379 3.471261 3.868820 4.750905 5.310140 2.161796 5.912177 6.152266 2.194217 1.093825 5.269214 6.144661 2.763635 6.870349 7.225074 0.000000 4.143772 5.966028 3.517665 4.667931 2.154732 4.846107 4.270672 2.535403 3.958428 6.362625 5.652527 1.104173 6.323370 7.871400 2.204880 4.582533 6.362805 0.000000 2.769601 5.442899 2.993763 4.362108 2.194897 4.986329 3.241187 3.248109 4.517508 5.527710 4.586055 1.103945 6.478337 6.971036 3.422817 5.377031 5.130314 1.787080 0.000000 2.769660 5.443003 2.993832 4.362178 2.194908 4.986361 3.241287 3.248076 4.517492 5.527835 4.586180 1.103945 6.478380 6.971160 3.422737 5.376989 5.130442 1.787082 1.770055 0.000000 7.578622 3.888640 4.697206 3.479139 4.927925 2.164670 5.903412 4.064268 2.643211 5.232968 6.133289 6.396341 1.104485 6.067272 4.726006 2.390539 7.198056 6.599263 6.990983 6.990909 0.000000 6.950044 2.762545 4.258638 2.866398 4.931230 2.170328 5.172527 4.500387 3.278266 4.013682 5.092786 6.435058 1.104434 4.654267 5.392711 3.533697 6.084083 6.885823 7.033414 6.808142 1.799124 0.000000 6.950341 2.763138 4.258830 2.866691 4.931200 2.170323 5.172872 4.500175 3.278001 4.014303 5.093294 6.434998 1.104445 4.655009 5.392403 3.533276 6.084628 6.885629 6.808022 7.033522 1.799100 1.762482 0.000000 6.174743 2.525160 4.861026 3.913911 6.256896 4.744818 4.590019 6.729290 6.107580 2.148719 3.456249 7.474368 4.529196 1.100808 7.824651 6.873676 3.824939 8.376692 7.626872 7.627177 5.583111 4.118976 4.119422 0.000000 5.424881 3.196373 4.892660 4.396457 6.325056 5.537295 4.183036 7.087518 6.769824 2.174514 2.871492 7.294090 5.695280 1.106561 8.162523 7.673488 2.817457 8.297444 7.419583 7.204033 6.781900 5.225624 5.518644 1.795374 0.000000 5.424161 3.196956 4.892722 4.396922 6.325148 5.538031 4.182662 7.087883 6.770464 2.174536 2.870894 7.293931 5.696304 1.106553 8.162872 7.674257 2.816339 8.297366 7.203722 7.419315 6.783070 5.518769 5.227556 1.795416 1.780946 0.000000 C12H12ClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.58809999999994 AuxInfo=1/0/N:12,13,14,8,9,11,5,6,10,7,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:26ClN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s1s3;s5;s6s8;s2;s7s10;s5;s6;s10;s8;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7102598 0.6209521 0.3333780 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= 6328 NPrTT= 31704 LenC2= 5886 LenP2D= 19796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.85D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -978.236784390440 -978.162258213155 0.074526177284 -978.310953518497 -0.148695305341 -978.181846066045 0.129107452452 -978.493666608616 -0.311820542571 -978.504164619107 -0.010498010491 -978.509180556686 -0.005015937579 -978.509817627767 -0.000637071082 -978.509844805110 -0.000027177343 -978.509851670470 -0.000006865360 -978.509852555695 -0.000000885225 -978.509823614586 0.000028941109 -978.509823757221 -0.000000142635 -978.509823701025 0.000000056196 -978.509823848291 -0.000000147266 -978.509823859824 -0.000000011533 -978.509823860510 -0.000000000687 -978.509823860567 -0.000000000057 -978.509823860592 -0.000000000025 -978.509823861 19 9.745186287244e+02 -4.161359154614e+03 1.276143350914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281432. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.87D-15 1.23D-09 XBig12= 5.10D+02 1.45D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.87D-15 1.23D-09 XBig12= 1.58D+02 2.67D+00. 78 vectors produced by pass 2 Test12= 7.87D-15 1.23D-09 XBig12= 7.57D-01 1.22D-01. 78 vectors produced by pass 3 Test12= 7.87D-15 1.23D-09 XBig12= 4.72D-04 2.45D-03. 57 vectors produced by pass 4 Test12= 7.87D-15 1.23D-09 XBig12= 5.35D-08 2.80D-05. 10 vectors produced by pass 5 Test12= 7.87D-15 1.23D-09 XBig12= 5.81D-12 2.26D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.23D-09 XBig12= 2.01D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 381 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.863 1.968 198.884 -0.005 0.010 70.531 374.111 9.880 406.058 -0.011 0.022 111.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1260.600S 2018-01-20T17:07:57.000+01:00 -100.71080 -13.99621 -9.98356 -9.95465 -9.94800 -9.93961 -9.92753 -9.92255 -9.91757 -9.90855 -9.90824 -9.89541 -9.89135 -9.88355 -9.19007 -7.01577 -7.00236 -7.00153 -0.87355 -0.80319 -0.77930 -0.72651 -0.70417 -0.70082 -0.65086 -0.64282 -0.59521 -0.57752 -0.55570 -0.51150 -0.47645 -0.46064 -0.44657 -0.41459 -0.39726 -0.39696 -0.38178 -0.37643 -0.36618 -0.36404 -0.35619 -0.34965 -0.34329 -0.34107 -0.33183 -0.31182 -0.31104 -0.30955 -0.28958 -0.26830 -0.25215 -0.23133 -0.20723 -0.19939 -0.08552 -0.05644 -0.02705 -0.01641 0.03251 0.09472 0.09676 0.10466 0.11636 0.11697 0.12194 0.13709 0.14003 0.14920 0.15457 0.16142 0.16389 0.17661 0.18409 0.18469 0.18940 0.20406 0.20784 0.23191 0.24091 0.24731 0.25123 0.25478 0.25941 0.26086 0.26442 0.27169 0.28715 0.28725 0.30250 0.31986 0.33278 0.33845 0.34938 0.35414 0.35593 0.35920 0.36822 0.36973 0.37868 0.38805 0.41073 0.41308 0.41808 0.42573 0.44022 0.44584 0.45576 0.46376 0.49108 0.50994 0.52466 0.53221 0.55846 0.57184 0.59615 0.61158 0.62937 0.64393 0.67192 0.67986 0.70396 0.70403 0.72675 0.76281 0.78278 0.81268 0.84148 0.84565 0.86999 0.89893 0.91371 0.95375 0.97012 0.97741 0.98784 1.01573 1.04636 1.05877 1.07774 1.09228 1.09555 1.10645 1.10872 1.14931 1.16596 1.20006 1.21152 1.21959 1.27270 1.31864 1.33492 1.36026 1.42527 1.46856 5.87789 5.90627 5.96772 8.86314 22.28849 22.48767 22.52446 22.59244 22.60107 22.63253 22.64355 22.65328 22.67663 22.70660 22.73875 22.79299 31.55675 217.77224 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl N C C C C C C C C C C C C H H H H H H H H H H H H -0.046783 -0.018229 0.379089 -0.292082 0.374229 0.425739 -0.222283 -0.442195 -0.438907 0.146292 -0.308314 -0.817150 -0.796754 -0.785795 0.228541 0.238074 0.258938 0.223463 0.242637 0.242639 0.208252 0.243411 0.243388 0.252888 0.230470 0.230441 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl N C C C C C C C C C C C C -0.046783 -0.018229 0.379089 -0.292082 0.374229 0.425739 -0.222283 -0.213655 -0.200833 0.146292 -0.049376 -0.108411 -0.101703 -0.071995 0.00000 -3.45291724e-02 -5.10724805e-02 1.76737299e-05 1.84863245e+02 1.96845901e+00 1.98884449e+02 -5.42224944e-03 1.03846797e-02 7.05311060e+01 -0.0032 -0.0028 -0.0015 8.7714 10.0267 13.3565 41.9665 97.1851 111.6780 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.9583 97.1574 111.6523 144.6237 147.0922 177.1817 212.4148 222.1572 258.0689 290.0316 300.6438 315.3425 335.0098 404.7363 438.0518 468.5714 475.7412 525.8852 542.3382 573.0288 630.4510 654.8771 689.2348 736.6067 777.4774 802.8198 836.3901 878.2716 926.9495 948.9974 953.3610 990.3641 1003.9887 1038.9449 1044.4954 1046.4809 1051.3460 1100.1763 1171.0512 1193.6220 1248.5536 1267.7952 1294.8534 1313.0191 1346.4099 1375.8089 1388.5282 1400.8007 1405.0758 1438.5312 1451.1313 1463.2593 1467.2870 1468.2431 1475.4814 1477.6601 1485.8993 1569.5164 1589.0905 1603.6322 2979.8831 2987.0262 2988.1912 3057.2798 3073.6094 3078.0189 3082.2632 3087.3185 3116.6313 3118.9340 3141.9041 3160.2921 4.4858 1.0873 2.3273 1.6324 1.7561 4.8074 7.6549 3.2151 1.0485 4.0864 4.3891 3.1406 3.3325 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