Gaussian 09 GINC-KIMIK2068 CBGUSER 000149413 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 173.55539999999996 0 1 AuxInfo=1/0/N:7,6,4,10,11,8,9,12,5,1,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.4,12.1/rA:24ClO1N4CC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s5;s5;s8;s9;s1s10s11;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12611.inp" -scrdir="/scratch/" chk=000149413.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000149413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 3 4 5 6 7 13 14 8 9 15 16 17 18 19 20 10 21 11 22 12 23 12 24 1.7209 1.398 1.5248 1.454 1.5249 1.513 1.0962 1.0943 1.3949 1.3948 1.0923 1.094 1.094 1.0954 1.0942 1.0944 1.3949 1.086 1.3949 1.0859 1.3949 1.087 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 3 3 3 7 7 13 3 3 8 3 3 3 15 15 16 4 4 4 18 18 19 5 5 10 5 5 11 8 8 12 9 9 12 1 1 10 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 6 5 6 6 7 13 14 13 14 14 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 10 21 21 11 22 22 12 23 23 12 24 24 10 11 11 105.4143 112.2933 105.4225 112.6271 107.9431 112.6104 109.2303 106.6682 108.3748 110.7572 112.2537 109.372 119.9954 120.0001 120.0045 108.8648 107.6885 107.2729 110.797 111.5617 110.4993 109.3532 112.449 112.725 106.7873 107.2103 108.0171 119.9961 121.5606 118.4432 119.9994 122.4384 117.5621 119.9977 119.2043 120.7979 119.9981 119.2279 120.7741 120.0 119.9959 120.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 5 6 6 6 2 2 4 4 6 6 2 2 2 4 4 4 5 5 5 3 3 3 13 13 13 14 14 14 3 3 9 9 3 3 8 8 5 5 21 21 5 5 22 22 8 8 23 23 9 9 24 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 13 14 7 13 14 7 13 14 8 9 8 9 8 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 21 10 21 11 22 11 22 12 23 12 23 12 24 12 24 1 11 1 11 1 10 1 10 -63.9087 55.8441 173.5093 58.8594 178.6122 -63.7226 -176.1954 -56.4426 61.2226 -178.8272 1.1842 62.3491 -117.6395 -60.0046 120.0068 -171.3127 -51.1271 67.8265 -59.0315 61.1542 -179.8922 65.9237 -173.8907 -54.9371 174.8977 -66.6557 55.7476 57.6992 176.1458 -61.451 -64.8727 53.5738 175.9771 -179.9872 -0.0779 0.0014 179.9107 179.9872 0.0897 -0.0014 -179.8989 0.001 179.9701 -179.9111 0.058 -0.001 -179.9735 179.9015 -0.0711 -179.9936 -0.0033 0.0377 -179.972 179.9936 0.0033 -0.0343 179.9754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 133 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25040 LenC2= 4717 LenP2D= 16321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00406 0.00444 0.00974 0.01705 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02161 0.02174 0.04128 0.04595 0.05168 0.05605 0.05675 0.06008 0.06277 0.07042 0.07998 0.09372 0.11464 0.12352 0.15640 0.16000 0.16000 0.16000 0.16081 0.16099 0.16261 0.16409 0.16720 0.18232 0.18715 0.20617 0.22056 0.22306 0.23474 0.24595 0.25069 0.27003 0.28683 0.30930 0.31606 0.33599 0.34179 0.34282 0.34346 0.34384 0.34411 0.34681 0.34748 0.34960 0.35159 0.35245 0.35304 0.35807 0.42113 0.42453 0.42943 0.46485 0.46544 0.47678 0.47796 RFO step: Lambda=-7.23645829D-07. 1 2 0.00082527 0.00000069 0.00000056 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 3.44807 2.69215 2.94179 2.89279 2.88554 2.88654 2.08386 2.09078 2.66613 2.65401 2.08779 2.07770 2.07662 2.08703 2.08581 2.08405 2.67119 2.06960 2.66954 2.07008 2.66359 2.06652 2.66101 2.06665 1.90350 1.94658 1.88628 1.91859 1.90703 1.90126 1.93777 1.81053 1.90122 1.93353 1.96348 1.91096 2.12971 2.02973 2.12369 1.95581 1.85483 1.86590 1.93800 1.93377 1.91245 1.91347 1.95766 1.89093 1.88995 1.90635 1.90504 2.08116 2.12620 2.07583 2.08381 2.03382 2.16556 2.07229 2.10774 2.10315 2.07342 2.10775 2.10201 2.07177 2.07943 2.13199 -1.00061 1.07688 3.11103 1.13860 -3.06709 -1.03294 -3.05903 -0.98153 1.05261 -3.14063 -0.00952 1.02901 -2.12306 -1.06007 2.07104 -3.08112 -0.96133 1.08020 -1.01194 1.10785 -3.13380 1.08430 -3.07910 -1.03757 2.95913 -1.22382 0.88014 0.95713 3.05736 -1.12187 -1.18823 0.91201 3.01596 3.13435 -0.00760 0.00381 -3.13815 -3.13393 0.00925 -0.00278 3.14039 -0.00222 3.14021 3.13973 -0.00103 0.00020 -3.14065 3.14009 -0.00077 3.14126 -0.00030 -0.00117 3.14045 -3.14024 0.00132 0.00062 -3.14101 -0.00010 0.00008 0.00028 0.00013 0.00017 0.00003 0.00006 0.00005 0.00015 0.00005 0.00001 0.00005 0.00002 0.00007 0.00003 0.00004 -0.00006 0.00007 0.00006 -0.00005 0.00017 0.00006 0.00007 0.00007 0.00002 0.00005 -0.00001 -0.00003 0.00001 -0.00004 0.00007 -0.00004 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00009 -0.00010 -0.00001 -0.00005 -0.00007 0.00005 0.00003 0.00003 0.00000 -0.00001 -0.00010 0.00002 0.00004 0.00006 0.00007 -0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00005 -0.00004 -0.00001 0.00009 -0.00005 -0.00004 0.00008 0.00006 -0.00014 -0.00002 -0.00002 -0.00002 0.00003 0.00004 0.00003 -0.00002 -0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00004 0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00074 -0.00010 0.00005 -0.00035 0.00030 -0.00013 0.00002 0.00008 0.00010 0.00003 0.00006 0.00003 0.00003 0.00010 0.00007 0.00005 -0.00002 0.00004 0.00005 -0.00010 0.00014 0.00007 0.00017 0.00008 0.00003 -0.00013 0.00009 0.00010 -0.00016 0.00007 0.00007 -0.00012 0.00013 0.00007 -0.00020 0.00007 0.00012 0.00012 -0.00023 0.00006 -0.00022 0.00005 0.00001 -0.00004 0.00014 -0.00003 0.00006 0.00016 -0.00007 -0.00019 0.00006 0.00014 -0.00002 -0.00012 0.00006 0.00056 -0.00062 0.00020 -0.00022 0.00002 0.00026 -0.00020 -0.00006 0.00026 0.00016 -0.00042 -0.00113 -0.00109 -0.00102 -0.00121 -0.00116 -0.00109 -0.00116 -0.00112 -0.00105 0.00030 0.00035 0.00027 0.00032 0.00037 0.00042 0.00021 0.00011 0.00019 0.00021 0.00011 0.00019 0.00027 0.00018 0.00025 -0.00021 -0.00028 -0.00006 -0.00015 -0.00022 0.00000 -0.00014 -0.00021 0.00001 0.00009 0.00006 0.00004 0.00001 -0.00009 -0.00009 -0.00004 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00004 0.00000 0.00005 0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00016 -0.00042 0.00090 0.00086 0.00043 0.00014 0.00013 0.00005 0.00012 0.00005 -0.00003 0.00011 0.00004 0.00011 0.00001 0.00010 -0.00008 0.00013 0.00006 -0.00011 0.00020 0.00010 0.00006 0.00012 0.00041 0.00078 0.00013 -0.00041 -0.00025 -0.00067 0.00020 -0.00025 -0.00026 -0.00004 0.00016 0.00014 0.00004 0.00020 -0.00023 -0.00014 -0.00005 -0.00049 0.00043 0.00015 0.00007 0.00013 0.00005 -0.00071 0.00026 -0.00005 0.00033 0.00016 -0.00009 -0.00007 0.00005 -0.00007 0.00003 0.00013 -0.00012 -0.00001 0.00023 -0.00009 -0.00014 0.00020 0.00014 -0.00034 0.00024 0.00015 0.00008 0.00122 0.00113 0.00105 -0.00001 -0.00010 -0.00017 0.00030 0.00044 -0.00046 -0.00031 0.00051 0.00065 0.00086 0.00127 0.00109 0.00128 0.00169 0.00152 0.00023 0.00064 0.00046 -0.00185 -0.00141 -0.00145 -0.00165 -0.00120 -0.00124 -0.00193 -0.00148 -0.00152 0.00016 0.00009 0.00000 -0.00007 -0.00016 -0.00042 -0.00002 -0.00028 0.00002 0.00000 0.00009 0.00007 0.00001 0.00000 0.00029 0.00028 -0.00007 -0.00003 -0.00005 -0.00001 0.00005 0.00002 0.00006 0.00003 -0.00090 -0.00052 0.00095 0.00050 0.00073 0.00001 0.00014 0.00013 0.00022 0.00008 0.00003 0.00014 0.00006 0.00021 0.00008 0.00015 -0.00010 0.00017 0.00010 -0.00021 0.00034 0.00018 0.00023 0.00019 0.00045 0.00065 0.00021 -0.00031 -0.00042 -0.00060 0.00027 -0.00037 -0.00013 0.00003 -0.00004 0.00021 0.00015 0.00031 -0.00046 -0.00008 -0.00027 -0.00044 0.00044 0.00011 0.00021 0.00010 0.00010 -0.00055 0.00019 -0.00023 0.00039 0.00030 -0.00011 -0.00020 0.00011 0.00049 -0.00059 0.00033 -0.00034 0.00002 0.00049 -0.00030 -0.00020 0.00046 0.00031 -0.00076 -0.00090 -0.00094 -0.00094 0.00001 -0.00004 -0.00004 -0.00117 -0.00121 -0.00122 0.00060 0.00079 -0.00019 0.00001 0.00088 0.00107 0.00107 0.00138 0.00128 0.00149 0.00181 0.00170 0.00050 0.00081 0.00071 -0.00207 -0.00169 -0.00152 -0.00179 -0.00142 -0.00124 -0.00206 -0.00169 -0.00151 0.00025 0.00015 0.00004 -0.00006 -0.00025 -0.00051 -0.00006 -0.00031 0.00000 -0.00002 0.00010 0.00007 0.00003 0.00000 0.00031 0.00027 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 0.00005 3.44717 2.69163 2.94274 2.89330 2.88628 2.88655 2.08400 2.09091 2.66635 2.65409 2.08782 2.07785 2.07668 2.08724 2.08589 2.08420 2.67109 2.06977 2.66964 2.06987 2.66393 2.06669 2.66124 2.06685 1.90395 1.94724 1.88649 1.91828 1.90661 1.90066 1.93804 1.81016 1.90109 1.93356 1.96345 1.91117 2.12987 2.03005 2.12323 1.95573 1.85456 1.86545 1.93844 1.93388 1.91267 1.91357 1.95776 1.89038 1.89014 1.90612 1.90542 2.08146 2.12609 2.07563 2.08392 2.03430 2.16496 2.07262 2.10740 2.10317 2.07391 2.10746 2.10181 2.07222 2.07973 2.13123 -1.00151 1.07594 3.11009 1.13861 -3.06713 -1.03298 -3.06020 -0.98275 1.05140 -3.14003 -0.00873 1.02882 -2.12306 -1.05919 2.07212 -3.08005 -0.95995 1.08148 -1.01044 1.10966 -3.13209 1.08480 -3.07828 -1.03685 2.95707 -1.22551 0.87862 0.95533 3.05594 -1.12311 -1.19029 0.91032 3.01445 3.13460 -0.00745 0.00384 -3.13821 -3.13418 0.00874 -0.00284 3.14008 -0.00221 3.14019 3.13982 -0.00096 0.00023 -3.14065 3.14039 -0.00050 3.14123 -0.00033 -0.00117 3.14045 -3.14023 0.00134 0.00066 -3.14096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000055 0.003792 0.000825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.660741e-07 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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 3 4 5 6 7 13 14 8 9 15 16 17 18 19 20 10 21 11 22 12 23 12 24 1.8246 1.4246 1.5567 1.5308 1.527 1.5275 1.1027 1.1064 1.4109 1.4044 1.1048 1.0995 1.0989 1.1044 1.1038 1.1028 1.4135 1.0952 1.4127 1.0954 1.4095 1.0936 1.4081 1.0936 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 2 2 2 4 4 5 3 3 3 7 7 13 3 3 8 3 3 3 15 15 16 4 4 4 18 18 19 5 5 10 5 5 11 8 8 12 9 9 12 1 1 10 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 6 5 6 6 7 13 14 13 14 14 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 10 21 21 11 22 22 12 23 23 12 24 24 10 11 11 109.0626 111.531 108.0759 109.9271 109.2649 108.9341 111.0263 103.7357 108.9319 110.783 112.4992 109.49 122.0235 116.2952 121.6784 112.0596 106.274 106.908 111.0391 110.7971 109.5756 109.6336 112.1654 108.3423 108.2862 109.2257 109.1506 119.2415 121.8221 118.9364 119.3937 116.529 124.0772 118.7335 120.7648 120.5016 118.7983 120.7654 120.4363 118.7034 119.1423 122.1543 -DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 2 2 2 5 5 5 6 6 6 2 2 4 4 6 6 2 2 2 4 4 4 5 5 5 3 3 3 13 13 13 14 14 14 3 3 9 9 3 3 8 8 5 5 21 21 5 5 22 22 8 8 23 23 9 9 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 13 14 7 13 14 7 13 14 8 9 8 9 8 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 21 10 21 11 22 11 22 12 23 12 23 12 24 12 24 1 11 1 11 1 10 1 -57.3308 61.7008 178.2489 65.2371 -175.7313 -59.1832 -175.2693 -56.2377 60.3104 -179.9448 -0.5454 58.958 -121.6427 -60.7373 118.6621 -176.5351 -55.0801 61.8912 -57.9796 63.4754 -179.5534 62.1256 -176.4193 -59.4481 169.5458 -70.1195 50.4282 54.8392 175.1739 -64.2784 -68.0805 52.2542 172.8019 179.5853 -0.4354 0.218 -179.8026 -179.561 0.5297 -0.1594 179.9314 -0.127 179.921 179.893 -0.059 0.0116 -179.946 179.9137 -0.0439 179.9808 -0.0174 -0.0671 179.9347 -179.9223 0.0759 0.0355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 173.55539999999996 AuxInfo=1/0/N:7,6,4,10,11,8,9,12,5,1,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.4,12.1/rA:24ClO1N4CC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s5;s5;s8;s9;s1s10s11;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.622492 0.000000 5.964600 1.398017 0.000000 6.700587 2.326518 1.524807 0.000000 4.510585 2.368721 1.454015 2.478945 0.000000 6.700521 2.326690 1.524863 2.466345 2.478751 0.000000 6.546559 2.810414 2.476687 1.513014 2.920380 3.807333 0.000000 4.000035 3.667226 2.467314 3.059202 1.394856 3.038922 3.583417 0.000000 3.999930 2.683242 2.467325 3.537558 1.394800 3.554738 3.525798 2.415968 0.000000 2.703271 4.782891 3.746400 4.352304 2.415984 4.338102 4.588737 1.394937 2.789738 0.000000 2.703137 4.077671 3.746422 4.700879 2.415975 4.713847 4.543897 2.789778 1.394937 2.415968 0.000000 1.720911 4.946173 4.243689 5.031058 2.789674 5.031021 4.995872 2.416023 2.415945 1.394878 1.394783 0.000000 7.749956 2.493534 2.117940 1.096238 3.387572 2.618135 2.160234 4.048620 4.379877 5.386674 5.639890 6.060015 0.000000 6.608184 3.271061 2.138812 1.094299 2.747088 2.684381 2.177327 2.793753 4.007098 4.071260 4.982675 5.008545 1.787470 0.000000 6.644048 3.271139 2.143696 2.672413 2.770797 1.092301 4.092909 2.801845 4.047193 4.089888 5.025608 5.042808 2.938485 2.424360 0.000000 7.748867 2.471464 2.129746 2.673356 3.392436 1.094013 4.044149 4.056443 4.378417 5.391146 5.637408 6.060235 2.353122 3.033383 1.799602 0.000000 6.478172 2.603803 2.124303 3.406805 2.661538 1.093988 4.590578 3.274825 3.439390 4.371713 4.496322 4.884423 3.617225 3.673321 1.807826 1.797757 0.000000 7.371457 3.756334 3.429471 2.141884 3.947555 4.598004 1.095428 4.426270 4.599782 5.401508 5.544595 5.894970 2.472827 2.539906 4.763532 4.691480 5.487060 0.000000 5.633016 3.327263 2.803848 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74381 1.22405 0.97431 1.00999 1.08796 0.92202 1.78323 1.80330 1.80247 0.22823 0.22701 0.22739 0.68264 0.93364 0.91945 0.51994 0.95072 0.95456 1.13272 0.85906 0.96521 0.97785 1.20581 0.95273 1.14135 0.46818 0.30948 0.43468 1.15948 0.83062 0.83974 0.81623 0.99219 0.98495 1.00092 0.17107 0.15257 0.16840 1.17440 0.81402 0.74509 0.59388 0.91272 0.93238 0.77275 0.19002 0.12115 0.05984 1.17434 0.81388 0.76562 0.30462 0.80626 0.92724 0.86289 -0.20204 -0.07989 0.13705 1.17435 0.81408 0.74681 0.67305 0.95642 0.79691 0.90948 0.22610 0.09642 0.18574 1.17417 0.81433 0.72528 0.68277 0.92933 0.89272 0.91924 0.19886 0.15953 0.20497 1.17432 0.81404 0.75253 0.50103 0.92984 0.89999 0.81693 0.07981 0.16163 0.20339 1.17437 0.81398 0.75694 0.53268 0.92434 0.90465 0.79784 0.04685 0.21079 0.21487 1.17433 0.81405 0.75035 0.52322 0.92299 0.89388 0.82076 0.01898 0.09947 0.19849 1.17435 0.81405 0.75256 0.51501 0.92846 0.89574 0.80984 0.00132 0.10472 0.17395 1.17437 0.81396 0.75415 0.62459 0.79953 0.93630 0.86536 -0.06548 0.09049 0.19774 0.51365 0.23654 0.52133 0.28829 0.51860 0.28897 0.50999 0.22809 0.51085 0.22342 0.51241 0.27057 0.51377 0.26022 0.50475 0.21875 0.51906 0.24107 0.50572 0.17567 0.51561 0.22918 0.51502 0.22535 -0.1341 3.2370 -2.1379 3.8816 -84.8078 -74.0743 -79.6519 -8.4530 6.3540 0.1856 -5.2965 5.4370 -0.1406 -8.4530 6.3540 0.1856 -85.3667 1.0390 9.5321 -14.9480 18.9279 -11.0114 -19.5307 3.4609 2.6107 -15.5382 -2829.8709 -452.1252 -449.1078 -33.1344 39.1905 11.3097 -27.1042 12.1757 -0.2478 -533.3359 -543.8392 -144.1474 10.0887 3.8331 -3.1686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.55539999999996 AuxInfo=1/0/N:7,6,4,10,11,8,9,12,5,1,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.4,12.1/rA:24ClO1N4CC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s5;s5;s8;s9;s1s10s11;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.742927 0.000000 6.134337 1.424625 0.000000 6.854197 2.429319 1.556727 0.000000 4.604965 2.444104 1.530800 2.528072 0.000000 6.802822 2.389790 1.526964 2.514673 2.488353 0.000000 6.794903 2.894578 2.542239 1.527489 3.046910 3.874505 0.000000 4.105908 3.769254 2.573777 3.108140 1.410853 3.086294 3.709376 0.000000 4.108754 2.676651 2.494117 3.586377 1.404442 3.525655 3.669114 2.458475 0.000000 2.790414 4.875525 3.859181 4.421941 2.436589 4.389482 4.745121 1.413532 2.839157 0.000000 2.795468 4.086439 3.805563 4.770888 2.432196 4.708676 4.713630 2.838858 1.412658 2.466216 0.000000 1.824638 4.973754 4.309856 5.082431 2.780331 5.032014 5.146710 2.429077 2.427965 1.409509 1.408148 0.000000 7.900141 2.609386 2.110600 1.102731 3.430780 2.627241 2.178210 4.081403 4.429112 5.443994 5.709594 6.105677 0.000000 6.716635 3.375559 2.182918 1.106396 2.750324 2.744563 2.202446 2.789007 4.021740 4.090956 5.015464 5.017375 1.803955 0.000000 6.733783 3.366616 2.195316 2.764405 2.775885 1.104813 4.212459 2.834272 4.026125 4.125702 5.021355 5.036064 2.981721 2.531990 0.000000 7.863382 2.548887 2.116931 2.721132 3.420268 1.099474 4.094253 4.107117 4.369703 5.449350 5.649453 6.074004 2.364367 3.101853 1.817038 0.000000 6.574837 2.614478 2.124908 3.453344 2.673068 1.098900 4.657338 3.348242 3.384900 4.441472 4.467972 4.883889 3.625982 3.735614 1.813928 1.796120 0.000000 7.667340 3.838471 3.493378 2.164857 4.083851 4.663105 1.104410 4.571567 4.761250 5.590804 5.747541 6.086125 2.480569 2.593170 4.893123 4.729101 5.551479 0.000000 5.906085 3.404997 2.899732 2.196291 2.813375 4.299366 1.103761 3.262994 3.298947 4.044524 4.073992 4.373973 3.108246 2.532708 4.520383 4.755288 4.970992 1.789684 0.000000 7.074968 2.448155 2.681261 2.147023 3.304572 4.081981 1.102832 4.285829 3.578517 5.274256 4.715630 5.429246 2.521092 3.089386 4.670265 4.194130 4.713534 1.799471 1.798105 0.000000 4.957333 4.202256 2.824059 2.999629 2.195311 3.004593 3.859071 1.095184 3.456762 2.166919 3.933973 3.418362 3.863497 2.333055 2.400880 3.933651 3.494130 4.541533 3.566537 4.614417 0.000000 5.014747 2.169501 2.601630 3.745035 2.132316 3.681642 3.719190 3.420079 1.095439 3.932289 2.220299 3.449802 4.398379 4.433449 4.427309 4.315538 3.484337 4.806247 3.574435 3.307237 4.321935 0.000000 2.916138 5.876249 4.754503 5.150582 3.434937 5.127791 5.511971 2.185247 3.932642 1.093553 3.452717 2.178822 6.157946 4.621355 4.662207 6.180360 5.223552 6.242122 4.777080 6.161882 2.502864 5.025814 0.000000 2.924052 4.697360 4.678093 5.673456 3.429739 5.605429 5.464255 3.932415 2.184524 3.452544 1.093626 2.176960 6.568762 6.017052 6.015617 6.490002 5.263840 6.488373 4.821025 5.303813 5.027475 2.586062 4.348654 0.000000 1.8226382 0.3903131 0.3887342 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 5050 NPrTT= 25040 LenC2= 4704 LenP2D= 16196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.99D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -939.040502376697 -937.644128047802 1.396374328895 -938.816570057976 -1.172442010175 -939.225593182023 -0.409023124047 -939.335852635177 -0.110259453154 -939.368296476446 -0.032443841269 -939.368884033726 -0.000587557280 -939.371224797688 -0.002340763962 -939.371968874952 -0.000744077264 -939.372086074923 -0.000117199971 -939.372087862453 -0.000001787531 -939.372099882467 -0.000012020014 -939.372099958975 -0.000000076507 -939.372100028427 -0.000000069452 -939.372100204160 -0.000000175733 -939.372100215287 -0.000000011127 -939.372100215772 -0.000000000485 -939.372100215837 -0.000000000065 -939.372100215838 -0.000000000001 -939.372100216 19 9.364253362718e+02 -3.796470825636e+03 1.127288097569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.27719537e-02 1.27354725e+00 -8.41131947e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.045282405 -0.001882737 -0.004274568 -0.004514081 -0.029934444 0.021320755 -0.040637761 0.006316131 0.012027049 0.004812953 -0.001826992 -0.009751871 0.015849907 0.003457305 -0.002020444 0.009727188 0.004490306 -0.004035250 -0.001209837 -0.005078382 -0.012695790 -0.000289056 0.006515886 -0.003316178 -0.003651537 -0.011400915 0.007442430 0.003804767 0.010855376 -0.006749832 0.004841719 -0.005092882 0.002363961 -0.027814465 0.000365593 0.003168580 -0.001582741 0.000358707 0.005023429 0.001396535 0.006280639 -0.008108370 0.001171900 0.011766821 -0.000279222 -0.001737887 -0.003528362 -0.000389924 0.000748116 0.000173289 0.002850373 -0.003887881 0.000513230 -0.006297842 0.006741683 0.000862407 -0.001263240 -0.002495489 0.000445341 0.007575881 -0.003373625 0.004764501 -0.002288897 -0.011077683 0.001841426 0.000435185 0.004162430 0.003008450 -0.002162070 0.003732439 -0.003270694 0.001425854 0.045282405 0.010505160 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -939.387036024767 -939.387046410034 -0.000010385268 -939.387044071163 0.000002338872 -939.387047032220 -0.000002961057 -939.387047089124 -0.000000056904 -939.387047095019 -0.000000005895 -939.387047095359 -0.000000000340 -939.387047095377 -0.000000000018 -939.387047095398 -0.000000000021 -939.387047095 9 9.356586742473e+02 -3.765511738563e+03 1.112315151558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.709024 -18.688636 -14.133423 -9.978192 -9.958500 -9.945074 -9.937972 -9.937405 -9.935165 -9.930380 -9.920390 -9.888152 -9.188028 -7.013803 -7.000079 -6.999695 -0.952615 -0.820362 -0.775548 -0.745910 -0.702171 -0.700556 -0.681767 -0.615752 -0.582821 -0.569728 -0.531742 -0.487947 -0.454720 -0.443025 -0.437619 -0.423745 -0.406209 -0.398899 -0.397290 -0.374041 -0.358874 -0.356804 -0.342957 -0.336553 -0.331171 -0.320409 -0.308950 -0.297343 -0.274880 -0.250873 -0.231197 -0.157292 -0.153965 -0.063746 -0.056764 -0.021277 0.041796 0.059983 0.066086 0.077155 0.088261 0.091568 0.107106 0.115584 0.131572 0.139579 0.142721 0.156166 0.159074 0.170272 0.178271 0.186862 0.189698 0.196927 0.206501 0.210214 0.226647 0.249801 0.254836 0.260397 0.284228 0.291046 0.293714 0.298826 0.310777 0.321542 0.337988 0.342558 0.345035 0.365686 0.381447 0.388314 0.388978 0.410643 0.413795 0.431645 0.439614 0.445690 0.473314 0.504333 0.512422 0.513338 0.579704 0.595290 0.602972 0.622357 0.634092 0.656062 0.682419 0.694131 0.728124 0.737951 0.756606 0.782950 0.809657 0.826223 0.869199 0.888539 0.906073 0.916550 0.951864 0.974206 0.992755 0.999222 1.033555 1.041165 1.064108 1.085036 1.098013 1.115159 1.134054 1.169116 1.187422 1.198761 1.238295 1.295746 1.353002 1.442367 1.572212 1.707152 5.869129 5.900783 5.904352 8.795005 22.275296 22.489097 22.537947 22.556715 22.563578 22.617286 22.634906 22.679753 22.758749 31.486275 41.568743 217.695850 137.016898 29.121450 22.050287 15.956650 15.954716 15.957531 15.954651 15.955491 15.954875 15.954822 15.953896 15.956415 21.398094 20.479070 20.497528 20.497613 2.048890 1.854962 2.350073 2.203121 1.639223 1.542886 1.899571 1.704963 1.523197 1.530574 1.511316 1.381651 1.273640 1.445336 1.665169 1.221168 1.215724 1.184549 1.216493 1.347920 1.133986 1.599642 1.580216 1.326134 1.370918 1.396336 1.413907 1.770977 2.382194 1.145558 1.725995 2.293394 2.269667 1.441478 1.543369 2.657906 2.029486 1.510553 1.697653 1.595490 1.967258 1.799619 1.327280 1.647127 1.332398 1.262411 1.324951 1.118565 1.388587 1.201550 1.010401 1.181751 1.149496 1.268224 1.428455 1.243732 1.492130 1.168412 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-0.27775 -0.33189 -0.56879 -0.30539 -0.18692 -1.65241 -2.04430 -1.02853 0.26439 0.00327 0.48306 -0.14970 0.25078 0.29687 -0.15590 1.32247 -1.44495 -2.18942 1.39350 -1.31894 2.65557 -0.00188 0.55145 -0.00101 -0.09595 0.04322 -0.25501 -0.07621 -0.05814 -0.07772 0.12235 -0.05897 0.00539 0.01920 0.00550 -0.08045 -0.05745 -0.01078 -0.05216 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22402 0.97459 1.01043 1.08814 0.92805 1.78184 1.80309 1.80258 0.22892 0.22740 0.22772 0.65741 0.92638 0.91689 0.56350 0.97132 0.97567 1.13278 0.85901 0.97060 0.97806 1.22072 0.92116 1.13350 0.48330 0.30211 0.43748 1.15961 0.83060 0.84133 0.83118 0.97300 0.96737 0.98388 0.20983 0.14625 0.17582 1.17444 0.81406 0.74294 0.61064 0.90588 0.92603 0.76266 0.18222 0.12336 0.05719 1.17444 0.81390 0.76293 0.36375 0.78510 0.91337 0.85123 -0.17618 -0.07049 0.12951 1.17436 0.81413 0.74400 0.68167 0.95548 0.80060 0.90126 0.22360 0.09799 0.18562 1.17420 0.81436 0.72426 0.69128 0.92643 0.88194 0.91532 0.20276 0.15115 0.19751 1.17435 0.81408 0.75179 0.51643 0.91680 0.89144 0.81636 0.07124 0.16576 0.20759 1.17440 0.81400 0.75632 0.56398 0.92127 0.89444 0.79557 0.04917 0.19091 0.21315 1.17437 0.81409 0.75175 0.53634 0.91317 0.88596 0.81813 0.02261 0.10336 0.19755 1.17438 0.81408 0.75294 0.53396 0.91944 0.88827 0.80770 0.01848 0.11591 0.17759 1.17452 0.81398 0.75243 0.64970 0.74984 0.92047 0.85775 -0.04299 0.05681 0.18061 0.51261 0.25009 0.51562 0.28759 0.51174 0.28724 0.50885 0.23610 0.50842 0.22328 0.50804 0.27742 0.50964 0.26730 0.50049 0.22915 0.51432 0.24843 0.49627 0.17869 0.51115 0.23159 0.51059 0.22889 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O N C C C C C C C C C H H H H H H H H H H H H -0.051790 -0.438720 -0.118850 -0.299416 0.452446 -0.578693 -0.679200 -0.325841 -0.373204 -0.217328 -0.202765 -0.113130 0.237297 0.196795 0.201021 0.255052 0.268297 0.214544 0.223060 0.270364 0.237244 0.325037 0.257261 0.260517 0.00000 -3.37792690e-01 1.34020200e+00 -8.19507783e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8586 3.4065 -2.0830 4.0841 -86.4748 -74.7467 -79.4188 -8.3235 6.0964 -0.0303 -6.2614 5.4668 0.7946 -8.3235 6.0964 -0.0303 -103.4532 3.4979 7.4842 -16.5685 18.6358 -11.3528 -22.9891 3.6213 1.4701 -16.3626 -3004.1090 -459.5295 -471.4215 -48.5171 24.1868 -8.1149 -24.5536 -1.9633 2.1521 -557.2909 -567.8222 -149.2557 8.8089 -1.7417 -9.1699 0 -939.3870471 5.205E-9 9.657E-5 -4.6551996,4.0644199,0.5907798,-6.1883072,4.5325538,-0.0225624 C01 [X(C9H12Cl1N1O1)] -0.3377927 1.340202 -0.8195078 @ -0.000098113 0.000004462 0.000016387 -0.000059631 -0.000036413 0.000069414 -0.000000024 -0.000231057 0.000187955 -0.000053610 -0.000010469 -0.000249959 -0.000110471 0.000009393 0.000042448 -0.000033746 0.000287375 0.000026963 0.000078372 -0.000038383 -0.000095934 0.000235562 0.000017590 -0.000021675 -0.000013286 -0.000077901 0.000015552 -0.000252077 0.000049847 -0.000005121 -0.000110614 0.000087758 -0.000030372 0.000419204 -0.000095614 0.000024731 -0.000048709 -0.000018158 0.000039737 0.000039204 0.000035130 -0.000017248 0.000029626 -0.000001550 -0.000022216 -0.000046126 -0.000055646 0.000009367 0.000027348 -0.000039424 0.000003200 -0.000055438 -0.000006263 -0.000043759 0.000037786 0.000015761 0.000000235 -0.000036620 0.000009736 0.000075391 -0.000038235 0.000050403 -0.000033336 0.000039372 0.000041649 0.000002264 0.000020500 0.000051546 -0.000029592 0.000029727 -0.000049773 0.000035568 173.55539999999996 AuxInfo=1/0/N:7,6,4,10,11,8,9,12,5,1,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.4,12.1/rA:24ClO1N4CC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s5;s5;s8;s9;s1s10s11;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000149413 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H12ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.55539999999996 0 1 AuxInfo=1/0/N:7,6,4,10,11,8,9,12,5,1,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.4,12.1/rA:24ClO1N4CC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s5;s5;s8;s9;s1s10s11;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29967.inp" -scrdir="/scratch/" chk=000149413-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 000149413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000560 0.000126 0.026295 0.007117 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.677236e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 778.1508391443 152 348 152 49 49 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 0 173.55539999999996 AuxInfo=1/0/N:7,6,4,10,11,8,9,12,5,1,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.4,12.1/rA:24ClO1N4CC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s5;s5;s8;s9;s1s10s11;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.742928 0.000000 6.134337 1.424626 0.000000 6.854197 2.429319 1.556728 0.000000 4.604966 2.444104 1.530799 2.528071 0.000000 6.802823 2.389790 1.526963 2.514673 2.488353 0.000000 6.794903 2.894578 2.542239 1.527489 3.046910 3.874505 0.000000 4.105908 3.769255 2.573778 3.108141 1.410854 3.086295 3.709376 0.000000 4.108754 2.676652 2.494117 3.586377 1.404442 3.525656 3.669115 2.458475 0.000000 2.790414 4.875525 3.859180 4.421941 2.436589 4.389483 4.745120 1.413532 2.839157 0.000000 2.795468 4.086440 3.805564 4.770889 2.432197 4.708677 4.713630 2.838859 1.412658 2.466216 0.000000 1.824638 4.973755 4.309856 5.082431 2.780331 5.032014 5.146710 2.429077 2.427965 1.409509 1.408148 0.000000 7.900142 2.609386 2.110600 1.102731 3.430780 2.627241 2.178210 4.081404 4.429113 5.443995 5.709594 6.105678 0.000000 6.716634 3.375558 2.182918 1.106396 2.750323 2.744563 2.202446 2.789006 4.021740 4.090956 5.015464 5.017375 1.803955 0.000000 6.733783 3.366616 2.195316 2.764406 2.775886 1.104813 4.212459 2.834273 4.026125 4.125703 5.021355 5.036064 2.981721 2.531990 0.000000 7.863382 2.548887 2.116931 2.721132 3.420268 1.099473 4.094253 4.107117 4.369704 5.449350 5.649453 6.074004 2.364367 3.101852 1.817038 0.000000 6.574837 2.614478 2.124907 3.453343 2.673067 1.098900 4.657337 3.348242 3.384900 4.441472 4.467973 4.883889 3.625982 3.735613 1.813927 1.796119 0.000000 7.667340 3.838471 3.493379 2.164857 4.083850 4.663105 1.104410 4.571568 4.761250 5.590803 5.747541 6.086125 2.480569 2.593170 4.893124 4.729101 5.551478 0.000000 5.906085 3.404997 2.899732 2.196291 2.813374 4.299365 1.103761 3.262994 3.298948 4.044523 4.073993 4.373973 3.108246 2.532708 4.520384 4.755288 4.970991 1.789684 0.000000 7.074969 2.448155 2.681262 2.147023 3.304572 4.081981 1.102833 4.285830 3.578517 5.274256 4.715631 5.429246 2.521093 3.089386 4.670266 4.194130 4.713534 1.799471 1.798105 0.000000 4.957332 4.202256 2.824058 2.999629 2.195311 3.004594 3.859071 1.095183 3.456762 2.166919 3.933973 3.418362 3.863498 2.333055 2.400881 3.933651 3.494130 4.541533 3.566536 4.614417 0.000000 5.014747 2.169501 2.601630 3.745035 2.132316 3.681642 3.719190 3.420080 1.095440 3.932289 2.220299 3.449803 4.398379 4.433449 4.427309 4.315538 3.484336 4.806247 3.574435 3.307237 4.321935 0.000000 2.916137 5.876250 4.754503 5.150583 3.434937 5.127792 5.511971 2.185247 3.932642 1.093553 3.452717 2.178821 6.157947 4.621355 4.662207 6.180360 5.223552 6.242122 4.777080 6.161882 2.502864 5.025813 0.000000 2.924053 4.697361 4.678094 5.673457 3.429741 5.605429 5.464256 3.932415 2.184525 3.452544 1.093626 2.176961 6.568762 6.017052 6.015618 6.490003 5.263841 6.488374 4.821026 5.303814 5.027476 2.586063 4.348654 0.000000 C9H12ClNO 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 0 173.55539999999996 AuxInfo=1/0/N:7,6,4,10,11,8,9,12,5,1,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.4,12.1/rA:24ClO1N4CC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s5;s5;s8;s9;s1s10s11;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8226381 0.3903131 0.3887342 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= 5050 NPrTT= 25040 LenC2= 4704 LenP2D= 16196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.99D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -939.069540347095 -937.670771179542 1.398769167554 -938.780626214178 -1.109855034637 -939.254359739536 -0.473733525358 -939.365963843782 -0.111604104246 -939.381659176415 -0.015695332633 -939.385929469599 -0.004270293185 -939.386619433753 -0.000689964153 -939.386771310023 -0.000151876271 -939.386855248695 -0.000083938672 -939.386861786925 -0.000006538230 -939.387008554764 -0.000146767838 -939.387008522035 0.000000032729 -939.387008726313 -0.000000204278 -939.387008878091 -0.000000151778 -939.387008885140 -0.000000007049 -939.387008885284 -0.000000000144 -939.387008885343 -0.000000000060 -939.387008885336 0.000000000008 -939.387008885 19 9.356588080177e+02 -3.765511992955e+03 1.112315336908e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 402653184 MDV= 334952193 LenX= 334952193 LenY= 334928648 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= 11628 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408868. 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= 11628 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= 6.73D-15 1.33D-09 XBig12= 2.78D+02 8.04D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.73D-15 1.33D-09 XBig12= 5.08D+01 1.28D+00. 72 vectors produced by pass 2 Test12= 6.73D-15 1.33D-09 XBig12= 4.68D-01 1.51D-01. 72 vectors produced by pass 3 Test12= 6.73D-15 1.33D-09 XBig12= 4.35D-04 3.38D-03. 45 vectors produced by pass 4 Test12= 6.73D-15 1.33D-09 XBig12= 6.64D-08 2.37D-05. 4 vectors produced by pass 5 Test12= 6.73D-15 1.33D-09 XBig12= 5.30D-12 2.71D-07. 2 vectors produced by pass 6 Test12= 6.73D-15 1.33D-09 XBig12= 2.06D-15 8.25D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 339 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.638 3.912 94.594 -2.851 15.847 92.150 281.395 4.441 174.166 -16.262 62.410 173.479 (Enter /mnt/data/applications/G09/g09/l716.exe) PT894.400S 2017-07-30T17:00:18.000+02:00 -100.70902 -18.68862 -14.13341 -9.97819 -9.95849 -9.94507 -9.93797 -9.93740 -9.93517 -9.93039 -9.92039 -9.88816 -9.18802 -7.01380 -7.00008 -6.99969 -0.95261 -0.82036 -0.77555 -0.74591 -0.70217 -0.70056 -0.68176 -0.61575 -0.58282 -0.56973 -0.53174 -0.48795 -0.45471 -0.44302 -0.43762 -0.42374 -0.40621 -0.39889 -0.39729 -0.37404 -0.35888 -0.35680 -0.34296 -0.33656 -0.33117 -0.32041 -0.30895 -0.29734 -0.27488 -0.25086 -0.23119 -0.15728 -0.15395 -0.06374 -0.05676 -0.02128 0.04181 0.05998 0.06609 0.07716 0.08826 0.09157 0.10710 0.11558 0.13158 0.13958 0.14272 0.15616 0.15908 0.17027 0.17826 0.18686 0.18969 0.19693 0.20650 0.21021 0.22666 0.24980 0.25484 0.26042 0.28423 0.29101 0.29371 0.29882 0.31078 0.32155 0.33799 0.34255 0.34500 0.36571 0.38144 0.38823 0.38902 0.41068 0.41381 0.43164 0.43958 0.44570 0.47334 0.50435 0.51244 0.51335 0.57969 0.59531 0.60300 0.62242 0.63413 0.65611 0.68246 0.69418 0.72816 0.73798 0.75666 0.78300 0.80968 0.82623 0.86920 0.88855 0.90607 0.91655 0.95188 0.97420 0.99276 0.99921 1.03357 1.04118 1.06411 1.08503 1.09801 1.11516 1.13405 1.16910 1.18743 1.19876 1.23829 1.29575 1.35301 1.44238 1.57223 1.70716 5.86915 5.90082 5.90435 8.79501 22.27530 22.48910 22.53795 22.55671 22.56358 22.61729 22.63491 22.67975 22.75875 31.48629 41.56876 217.69585 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O N C C C C C C C C C H H H H H H H H H H H H -0.051829 -0.438838 -0.118755 -0.299440 0.452401 -0.578720 -0.679283 -0.325683 -0.372948 -0.217346 -0.202791 -0.113083 0.237296 0.196797 0.201033 0.255056 0.268276 0.214570 0.223074 0.270374 0.237208 0.324849 0.257261 0.260521 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N C C C C C C C C C -0.051829 -0.438838 -0.118755 0.134652 0.452401 0.145645 0.028736 -0.088474 -0.048099 0.039915 0.057730 -0.113083 0.00000 3.39023772e-01 1.12254272e+00 1.09839306e+00 1.64637717e+02 3.91152519e+00 9.45941848e+01 -2.85110326e+00 1.58465283e+01 9.21499704e+01 -24.7278 -9.0294 -1.8727 -0.0025 -0.0013 0.0009 50.9696 62.2761 113.2706 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 50.1521 62.2587 113.2632 169.1754 189.0418 213.2684 238.5766 243.4085 291.1689 306.9744 356.3956 371.7104 415.8013 447.7228 460.1406 475.3312 548.0931 563.2304 619.5875 706.9737 715.3549 775.4342 811.2950 834.7030 847.0271 861.2297 938.0341 948.2908 991.0373 995.5572 1007.1087 1039.0811 1073.4578 1091.6149 1104.2649 1110.4066 1153.0935 1163.2485 1188.2254 1270.6146 1283.2671 1338.9945 1376.4480 1381.1159 1384.6266 1409.6864 1439.7899 1453.3215 1456.8223 1460.9845 1463.3838 1490.9681 1582.8750 1602.5252 2994.7895 2997.7363 3008.2441 3081.4164 3097.2537 3111.3128 3119.8794 3143.2877 3148.2496 3155.8654 3170.8806 3173.6433 3.9324 4.0391 2.8714 3.1106 2.3190 1.5331 3.6876 1.0974 4.2357 5.5954 4.2396 3.3632 2.9844 4.3822 4.3198 3.6944 3.5414 3.4955 7.1052 5.0054 4.2338 1.8648 1.3833 1.5348 1.6942 3.1071 1.6802 2.0142 1.3212 4.4217 2.2787 1.5323 3.4497 1.3850 2.0174 2.0374 1.6753 1.2080 1.8649 1.2506 1.1999 1.2866 1.3082 2.8734 10.2144 1.1730 1.0550 1.5690 1.2029 1.1772 1.0550 1.0534 6.5310 8.4235 1.0365 1.0376 1.0575 1.1008 1.0993 1.1015 1.0976 1.0886 1.0893 1.1044 1.0951 1.0963 0.0058 0.0092 0.0217 0.0525 0.0488 0.0411 0.1237 0.0383 0.2116 0.3107 0.3173 0.2738 0.3040 0.5176 0.5389 0.4918 0.6268 0.6533 1.6071 1.4740 1.2765 0.6606 0.5364 0.6301 0.7162 1.3578 0.8710 1.0672 0.7646 2.5821 1.3617 0.9748 2.3421 0.9724 1.4494 1.4801 1.3124 0.9630 1.5513 1.1895 1.1642 1.3591 1.4603 3.2293 11.5380 1.3734 1.2885 1.9526 1.5041 1.4805 1.3311 1.3797 9.6411 12.7454 5.4774 5.4937 5.6386 6.1584 6.2135 6.2823 6.2946 6.3372 6.3609 6.4804 6.4871 6.5055 0.5662 0.5245 1.9760 6.6400 0.7371 6.1869 3.3402 0.3167 2.1957 8.2687 2.6424 7.5903 0.0101 20.4324 9.8047 10.8806 8.8219 26.9865 1.5796 17.5617 10.0690 7.5006 24.5390 7.5291 30.9752 21.5943 2.8729 5.8877 7.5829 43.8583 11.0929 6.0260 29.5371 20.2486 4.1954 7.5977 3.4291 6.7501 2.3820 3.9212 3.4630 7.5493 37.5046 8.1645 1.4938 9.4239 7.3897 31.7525 52.8788 17.6755 29.8400 12.5421 15.0835 1.0031 15.2023 23.4711 46.8818 4.2209 32.1483 11.5843 17.7833 6.2638 19.3520 13.0376 5.9210 3.9466 17 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.07 -0.07 -0.02 -0.07 0.03 -0.01 -0.03 0.00 0.08 0.09 -0.03 -0.01 -0.07 0.05 -0.11 -0.04 -0.11 0.17 0.11 0.09 0.01 -0.17 0.17 -0.03 0.05 -0.06 0.01 -0.15 0.15 -0.03 0.08 -0.09 -0.01 -0.01 0.00 0.06 0.11 -0.11 0.11 0.13 -0.06 -0.13 -0.01 -0.15 -0.12 0.02 -0.15 -0.16 -0.13 -0.10 0.23 0.20 0.07 0.19 0.10 0.17 0.14 0.06 0.13 0.03 -0.27 0.26 -0.04 0.10 -0.13 0.02 -0.23 0.23 -0.05 0.18 -0.20 0.04 -0.09 0.10 0.02 -0.06 0.03 0.02 0.00 -0.03 -0.05 0.01 0.01 0.01 0.06 -0.08 0.10 -0.04 -0.06 -0.26 0.08 0.12 0.03 -0.02 0.01 0.00 0.14 -0.17 0.03 -0.05 0.04 0.00 0.13 -0.15 0.02 0.01 -0.02 -0.03 -0.15 0.02 0.04 0.11 -0.05 0.04 0.00 -0.12 0.11 -0.07 0.04 0.18 -0.07 -0.11 -0.30 0.06 0.14 -0.28 0.26 0.13 -0.35 -0.02 0.18 0.04 -0.08 0.06 -0.01 0.19 -0.22 0.05 -0.13 0.13 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