Gaussian 09 GINC-KIMIK2156 CBGUSER 000160940 EM64L-G09RevD.01 5-Sep-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 287.6363999999998 0 1 AuxInfo=1/0/N:20,19,18,14,15,10,11,16,13,17,6,12,9,7,8,21,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1/rA:32ClOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s4;s6;s7;s9;s8;s9;s10;s5s11;s1s13s15;s12;s14;s18s19;s2s3s12;s4;s10;s11;s13;s14;s15;s16;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26950.inp" -scrdir="/scratch/" chk=000160940.chk nprocshared=12 mem=21GB #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 000160940 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 18 18 19 19 20 17 21 32 21 7 9 22 8 16 7 8 10 11 13 12 14 15 23 16 24 18 21 17 25 19 26 17 27 28 20 29 20 30 31 1.7211 1.36 0.981 1.2334 1.4151 1.4052 1.0146 1.3464 1.3527 1.4015 1.4106 1.4052 1.3874 1.3922 1.3988 1.3985 1.3919 1.0865 1.3802 1.0841 1.3948 1.4577 1.3971 1.0895 1.395 1.0867 1.3893 1.0866 1.0851 1.395 1.0868 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 21 7 7 9 8 7 7 8 4 4 6 5 5 6 4 4 12 6 6 15 7 7 16 9 9 18 8 8 17 9 9 19 10 10 17 5 5 11 1 1 13 12 12 20 14 14 20 18 18 19 2 2 3 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 9 22 22 16 8 10 10 6 11 11 6 13 13 12 14 14 15 23 23 16 24 24 18 21 21 17 25 25 19 26 26 17 27 27 11 28 28 13 15 15 20 29 29 20 30 30 19 31 31 3 12 12 111.8585 132.4848 113.5414 113.785 118.2176 118.0795 121.5817 120.3388 121.7562 118.0461 120.1976 121.8557 120.0878 118.0565 121.1621 119.3785 119.4593 120.3969 122.2804 117.3199 117.5389 123.0583 119.3808 120.2678 121.0542 118.678 121.6171 118.9618 119.4211 120.2798 121.5886 118.1109 119.5757 119.4041 121.0201 124.1106 115.046 120.8422 119.9722 120.0128 120.015 119.9975 121.8302 118.1672 119.99 120.0275 119.9817 120.0056 120.0241 119.9703 122.3594 112.3446 125.296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 32 32 9 9 22 22 7 7 22 22 16 16 8 8 8 8 10 10 7 7 10 10 7 7 8 8 4 4 6 6 5 5 6 6 4 4 14 14 4 4 12 12 6 6 23 23 7 7 24 24 9 9 21 21 9 9 18 18 8 8 25 25 9 9 26 26 10 10 27 27 12 12 29 29 14 14 30 30 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 7 7 7 7 9 9 9 9 8 8 16 16 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 3 12 6 11 6 11 12 14 12 14 6 13 11 28 4 11 4 11 5 13 5 13 15 23 15 23 16 24 16 24 17 25 17 25 18 21 18 21 19 26 19 26 17 27 17 27 5 28 5 28 20 29 20 29 2 3 2 3 1 15 1 15 20 30 20 30 1 13 1 13 19 31 19 31 18 31 18 31 -0.0317 -179.9834 149.9859 -29.9454 -35.4246 144.6441 149.9952 -30.0585 -24.5842 155.3621 0.013 179.9926 -0.0068 -179.616 -179.926 0.0039 0.0667 179.9966 -0.0117 -179.9917 179.9955 0.0155 179.9981 -0.6235 -0.0093 179.3691 179.9344 -1.784 0.002 178.2836 -179.9959 0.0157 -0.0155 179.996 179.9508 -0.0492 0.0046 -179.9954 -179.9526 -1.6395 -0.0054 178.3076 0.0026 179.8736 -179.4059 0.4651 -0.0007 179.5869 -178.3479 1.2397 -0.003 179.161 179.9971 -0.8389 149.9495 -30.0005 -30.0505 149.9994 179.9965 0.0092 -0.0151 179.9976 0.0046 179.6618 -178.3662 1.2909 -179.9897 -0.0024 0.1415 -179.8712 0.0021 179.8951 -179.1922 0.7008 -0.0029 -179.896 -179.6602 0.4467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 192 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 32 32 32 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= 11628 NPrTT= 59813 LenC2= 9947 LenP2D= 32326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.39D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00933 0.01440 0.01564 0.01850 0.01948 0.01967 0.02038 0.02054 0.02091 0.02101 0.02108 0.02135 0.02145 0.02148 0.02155 0.02156 0.02160 0.02180 0.02181 0.02193 0.02212 0.02229 0.02242 0.02309 0.02341 0.02373 0.02758 0.04383 0.06231 0.14064 0.15365 0.15896 0.15979 0.15997 0.16000 0.16000 0.16012 0.16020 0.16085 0.16169 0.20321 0.21900 0.22218 0.22465 0.22604 0.23206 0.24053 0.24364 0.24511 0.24521 0.24773 0.24986 0.25165 0.25847 0.29518 0.34168 0.34873 0.35185 0.35217 0.35250 0.35271 0.35302 0.35349 0.35403 0.36690 0.37310 0.38052 0.39292 0.41996 0.42318 0.43448 0.43935 0.44574 0.44691 0.45324 0.45517 0.45602 0.46216 0.46463 0.46647 0.46877 0.47482 0.48833 0.50155 0.51199 0.51363 0.53345 0.54733 0.82140 0.87428 RFO step: Lambda=-8.56266429D-07. 1 2 0.00132052 0.00000084 0.00000071 0.00000050 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 R28 R29 R30 R31 R32 R33 R34 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 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.44519 2.63705 1.87954 2.40801 2.65679 2.64281 1.96230 2.62890 2.54718 2.74439 2.73927 2.70636 2.66036 2.70655 2.73538 2.69733 2.64131 2.06924 2.69263 2.06292 2.69039 2.77682 2.62678 2.06461 2.65322 2.06324 2.69068 2.06623 2.07252 2.64952 2.06591 2.68292 2.07077 2.06715 1.89562 2.26429 2.04942 1.96578 2.03237 2.05491 2.15656 2.07171 2.05918 2.16638 2.05611 2.15454 2.04243 2.08621 2.07711 2.14709 2.05797 2.11434 2.10519 2.06352 2.08819 2.11894 2.07419 2.09198 2.10218 2.08872 2.08344 2.05833 2.14142 2.10927 2.08900 2.08391 2.07712 2.10992 2.09612 2.18007 2.02323 2.07975 2.08759 2.06227 2.13330 2.11541 2.05927 2.10847 2.11528 2.07617 2.09167 2.07542 2.10374 2.10384 2.08974 1.99546 2.19794 0.00391 -3.12763 2.73547 -0.46670 -0.50615 2.57487 2.90669 -0.28422 -0.13872 2.95356 -0.01359 3.13045 -0.00291 -3.12622 3.07244 -0.01247 -0.07287 3.12541 0.02139 -3.12270 -3.11668 0.02242 3.12443 -0.03480 -0.02091 3.10304 -3.08343 -0.00816 -0.00230 3.07296 3.13161 -0.00907 -0.00765 3.13487 3.13869 0.02379 0.04389 -3.07101 -3.12756 -0.03459 -0.03478 3.05819 0.00440 3.13786 -3.11996 0.01350 0.01089 3.13366 -3.06607 0.05669 -0.01648 3.13437 3.09863 -0.03370 -3.06741 0.08496 0.10082 -3.02999 3.13986 -0.00947 -0.00270 3.13116 -0.00226 3.12736 -3.09538 0.03425 -3.13793 0.01129 0.01172 -3.12224 -0.02100 -3.14139 3.11108 -0.00932 0.03072 -3.13207 -3.09880 0.02159 -0.00001 -0.00012 -0.00001 0.00008 -0.00002 -0.00003 0.00006 0.00001 -0.00001 0.00009 0.00003 0.00002 -0.00002 0.00000 0.00028 0.00003 -0.00003 -0.00001 -0.00004 0.00001 -0.00001 0.00006 -0.00003 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00006 0.00000 0.00000 -0.00002 -0.00006 0.00003 0.00003 -0.00002 -0.00002 0.00006 -0.00004 -0.00002 0.00005 -0.00003 0.00001 -0.00003 0.00001 0.00029 -0.00021 -0.00008 0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00006 0.00041 -0.00035 0.00001 -0.00002 0.00001 0.00006 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00007 -0.00005 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00016 0.00025 0.00000 -0.00004 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00024 0.00022 0.00001 -0.00012 0.00007 -0.00002 -0.00001 0.00002 -0.00002 -0.00006 -0.00009 -0.00002 -0.00008 0.00001 0.00008 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00005 0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00015 -0.00022 -0.00003 0.00023 -0.00001 0.00001 -0.00007 0.00006 -0.00008 0.00005 0.00003 -0.00001 0.00000 0.00001 0.00036 -0.00035 -0.00002 -0.00003 -0.00012 0.00015 -0.00003 0.00002 0.00001 -0.00006 0.00032 -0.00025 -0.00010 -0.00002 0.00011 0.00005 -0.00008 0.00004 -0.00006 0.00007 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00010 0.00012 0.00005 -0.00006 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00011 -0.00022 0.00033 0.00007 -0.00042 -0.00014 -0.00010 -0.00026 -0.00022 -0.00020 -0.00060 -0.00007 -0.00046 0.00006 0.00007 -0.00012 -0.00015 -0.00020 -0.00023 -0.00023 -0.00027 0.00011 0.00011 0.00014 0.00014 -0.00007 -0.00011 -0.00010 -0.00014 0.00015 0.00027 0.00019 0.00030 -0.00007 -0.00006 -0.00007 -0.00005 -0.00035 -0.00062 0.00004 -0.00023 0.00027 0.00025 -0.00012 -0.00013 -0.00001 -0.00003 0.00003 0.00002 -0.00001 0.00003 -0.00012 -0.00009 0.00009 0.00005 0.00037 0.00033 0.00019 -0.00033 -0.00008 -0.00061 -0.00002 -0.00004 -0.00004 -0.00006 0.00006 0.00003 0.00008 0.00005 0.00006 0.00009 0.00008 0.00010 -0.00015 -0.00012 -0.00011 -0.00008 0.00007 0.00005 0.00010 0.00008 -0.00038 -0.00042 0.00000 0.00017 -0.00007 0.00005 -0.00003 -0.00003 0.00003 0.00026 0.00028 0.00008 0.00009 -0.00001 0.00012 0.00002 -0.00006 -0.00001 -0.00012 0.00002 -0.00005 0.00021 -0.00002 0.00004 0.00004 -0.00004 0.00009 0.00002 0.00000 0.00006 0.00001 -0.00007 0.00002 0.00000 0.00009 0.00013 0.00000 -0.00015 -0.00011 -0.00005 0.00034 -0.00029 -0.00004 0.00019 -0.00017 0.00009 -0.00013 0.00004 -0.00004 0.00021 -0.00012 0.00020 0.00011 -0.00032 0.00015 -0.00019 0.00002 0.00005 0.00024 -0.00028 0.00021 -0.00011 -0.00010 0.00004 -0.00002 -0.00003 0.00008 -0.00005 -0.00003 0.00009 0.00003 -0.00012 0.00010 0.00014 -0.00024 0.00003 -0.00010 0.00007 0.00006 -0.00010 0.00004 -0.00006 -0.00001 0.00008 0.00013 -0.00016 0.00003 -0.00078 -0.00090 0.00110 0.00063 0.00080 0.00033 -0.00060 0.00065 -0.00031 0.00094 -0.00027 -0.00018 0.00043 0.00071 0.00024 0.00067 0.00033 0.00075 -0.00028 -0.00037 -0.00036 -0.00045 0.00023 0.00016 0.00032 0.00024 -0.00007 -0.00043 -0.00054 -0.00090 0.00016 0.00012 0.00024 0.00020 0.00160 0.00114 0.00040 -0.00006 -0.00124 -0.00155 -0.00001 -0.00031 0.00002 0.00008 0.00009 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-0.00038 0.00036 -0.00071 -0.00133 0.00097 0.00054 0.00054 0.00011 -0.00080 0.00005 -0.00038 0.00047 -0.00020 -0.00012 0.00031 0.00055 0.00005 0.00043 0.00010 0.00049 -0.00017 -0.00026 -0.00022 -0.00031 0.00017 0.00005 0.00022 0.00010 0.00008 -0.00017 -0.00035 -0.00059 0.00009 0.00006 0.00017 0.00015 0.00125 0.00052 0.00044 -0.00029 -0.00098 -0.00129 -0.00012 -0.00044 0.00001 0.00005 0.00012 0.00017 -0.00004 -0.00028 0.00021 -0.00004 -0.00046 -0.00027 0.00028 0.00047 -0.00147 -0.00213 -0.00221 -0.00287 0.00009 0.00006 0.00011 0.00008 -0.00020 -0.00035 0.00012 -0.00004 -0.00018 -0.00015 -0.00022 -0.00019 0.00013 -0.00036 -0.00006 -0.00056 0.00020 0.00069 0.00036 0.00085 3.44505 2.63684 1.87954 2.40806 2.65679 2.64285 1.96227 2.62890 2.54719 2.74460 2.73946 2.70642 2.66037 2.70656 2.73559 2.69736 2.64123 2.06923 2.69252 2.06294 2.69033 2.77702 2.62672 2.06464 2.65321 2.06321 2.69076 2.06625 2.07252 2.64953 2.06592 2.68282 2.07078 2.06714 1.89556 2.26420 2.04938 1.96587 2.03224 2.05487 2.15683 2.07148 2.05905 2.16663 2.05597 2.15462 2.04230 2.08626 2.07743 2.14695 2.05783 2.11451 2.10519 2.06336 2.08832 2.11876 2.07423 2.09197 2.10274 2.08819 2.08355 2.05821 2.14143 2.10935 2.08890 2.08391 2.07714 2.10995 2.09607 2.18017 2.02327 2.07960 2.08767 2.06231 2.13318 2.11549 2.05912 2.10854 2.11532 2.07610 2.09171 2.07536 2.10374 2.10391 2.08976 1.99508 2.19830 0.00320 -3.12896 2.73643 -0.46616 -0.50561 2.57498 2.90590 -0.28416 -0.13910 2.95403 -0.01379 3.13033 -0.00260 -3.12567 3.07248 -0.01204 -0.07277 3.12589 0.02122 -3.12296 -3.11689 0.02211 3.12460 -0.03476 -0.02069 3.10314 -3.08334 -0.00833 -0.00265 3.07237 3.13169 -0.00900 -0.00747 3.13501 3.13994 0.02431 0.04433 -3.07130 -3.12854 -0.03588 -0.03490 3.05776 0.00440 3.13792 -3.11984 0.01367 0.01086 3.13337 -3.06586 0.05666 -0.01694 3.13410 3.09892 -0.03323 -3.06888 0.08283 0.09862 -3.03286 3.13994 -0.00941 -0.00259 3.13124 -0.00246 3.12701 -3.09526 0.03421 -3.13811 0.01114 0.01150 -3.12244 -0.02087 3.14143 3.11101 -0.00988 0.03092 -3.13138 -3.09844 0.02244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000408 0.000065 0.006409 0.001320 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.202834e-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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 18 18 19 19 20 17 21 32 21 7 9 22 8 16 7 8 10 11 13 12 14 15 23 16 24 18 21 17 25 19 26 17 27 28 20 29 20 30 31 1.8231 1.3955 0.9946 1.2743 1.4059 1.3985 1.0384 1.3912 1.3479 1.4523 1.4496 1.4321 1.4078 1.4322 1.4475 1.4274 1.3977 1.095 1.4249 1.0916 1.4237 1.4694 1.39 1.0925 1.404 1.0918 1.4238 1.0934 1.0967 1.4021 1.0932 1.4197 1.0958 1.0939 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 21 7 7 9 8 7 7 8 4 4 6 5 5 6 4 4 12 6 6 15 7 7 16 9 9 18 8 8 17 9 9 19 10 10 17 5 5 11 1 1 13 12 12 20 14 14 20 18 18 19 2 2 3 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 9 22 22 16 8 10 10 6 11 11 6 13 13 12 14 14 15 23 23 16 24 24 18 21 21 17 25 25 19 26 26 17 27 27 11 28 28 13 15 15 20 29 29 20 30 30 19 31 31 3 12 12 108.611 129.7341 117.4228 112.6311 116.446 117.7375 123.562 118.7002 117.9821 124.1244 117.8067 123.4459 117.0228 119.5312 119.0096 123.0194 117.9131 121.1426 120.6187 118.2312 119.6445 121.4061 118.8426 119.8616 120.4461 119.6748 119.3722 117.9337 122.6941 120.8523 119.6907 119.399 119.01 120.8897 120.0986 124.9087 115.9223 119.1609 119.6101 118.1592 122.2293 121.2042 117.9874 120.8062 121.1967 118.9557 119.8441 118.9126 120.5353 120.5409 119.7332 114.3315 125.9325 -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 = 0.0001|-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 = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 32 32 9 9 22 22 7 7 22 22 16 16 8 8 8 8 10 10 7 7 10 10 7 7 8 8 4 4 6 6 5 5 6 6 4 4 14 14 4 4 12 12 6 6 23 23 7 7 24 24 9 9 21 21 9 9 18 18 8 8 25 25 9 9 26 26 10 10 27 27 12 12 29 29 14 14 30 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 21 21 7 7 7 7 9 9 9 9 8 8 16 16 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 3 12 6 11 6 11 12 14 12 14 6 13 11 28 4 11 4 11 5 13 5 13 15 23 15 23 16 24 16 24 17 25 17 25 18 21 18 21 19 26 19 26 17 27 17 27 5 28 5 28 20 29 20 29 2 3 2 3 1 15 1 15 20 30 20 30 1 13 1 13 19 31 19 31 18 31 18 0.2243 -179.2 156.7307 -26.7397 -29.0003 147.5293 166.5413 -16.2844 -7.948 169.2263 -0.7784 179.3614 -0.1667 -179.1192 176.0376 -0.7147 -4.1751 179.0726 1.2254 -178.9177 -178.5725 1.2843 179.0168 -1.9941 -1.1978 177.7913 -176.6672 -0.4677 -0.132 176.0675 179.4278 -0.5194 -0.4381 179.6147 179.8338 1.3629 2.5149 -175.956 -179.1962 -1.9818 -1.9928 175.2217 0.2519 179.7864 -178.7607 0.7738 0.6242 179.5453 -175.6729 3.2482 -0.9442 179.5863 177.5385 -1.931 -175.7494 4.868 5.7768 -173.6057 179.9007 -0.5424 -0.1547 179.4022 -0.1297 179.1846 -177.3522 1.9621 -179.7902 0.6468 0.6716 -178.8915 -1.2031 180.0116 178.2515 -0.5338 1.7602 -179.4545 -177.5481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 0 0 0 0 0 287.6363999999998 AuxInfo=1/0/N:20,19,18,14,15,10,11,16,13,17,6,12,9,7,8,21,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1/rA:32ClOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s4;s6;s7;s9;s8;s9;s10;s5s11;s1s13s15;s12;s14;s18s19;s2s3s12;s4;s10;s11;s13;s14;s15;s16;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.973827 0.000000 8.310277 2.273031 0.000000 6.781725 4.126288 2.778927 0.000000 5.073981 8.209568 6.347886 4.197077 0.000000 4.509698 6.323996 4.602180 2.460551 2.409835 0.000000 5.910917 5.484067 3.841733 1.415102 2.782419 1.401497 0.000000 4.010572 7.668895 5.835110 3.726804 1.346418 1.410572 2.411422 0.000000 8.102125 3.591416 2.953544 1.405233 5.234371 3.775434 2.581337 4.959501 0.000000 3.990225 6.118339 4.573351 2.882196 3.683321 1.405188 2.449798 2.442672 4.191049 0.000000 6.698235 6.231450 4.595492 2.402857 2.414269 2.417687 1.387424 2.763673 3.077934 3.712219 0.000000 9.096324 2.341378 2.392478 2.442480 6.471841 4.900140 3.768478 6.152755 1.398825 5.111800 4.274121 0.000000 2.704917 8.625300 6.794139 4.863095 2.372909 2.403211 3.674658 1.392243 6.154065 2.775224 4.155785 7.303125 0.000000 8.607013 4.713229 4.328907 2.420453 5.339338 4.309351 3.107606 5.280971 1.398484 4.915682 3.196588 2.415914 6.517641 0.000000 2.698972 7.308081 5.772176 4.273947 4.168251 2.427199 3.717383 2.822025 5.572933 1.391913 4.844715 6.471747 2.413326 6.239544 0.000000 6.292366 7.562428 5.797655 3.654479 1.352729 2.730500 2.366530 2.316259 4.437944 4.135305 1.380159 5.652841 3.598272 4.425722 4.967265 0.000000 1.721078 8.478988 6.777737 5.092051 3.658269 2.788662 4.189984 2.435099 6.419092 2.403468 5.019865 7.448728 1.397118 6.934062 1.389337 4.751341 0.000000 10.394372 2.721457 3.564911 3.714516 7.573101 6.162349 4.965978 7.366794 2.422614 6.416633 5.267306 1.394806 8.557411 2.789678 7.773255 6.634307 8.743640 0.000000 9.969137 4.913320 5.072112 3.700267 6.631525 5.703995 4.485330 6.656107 2.422617 6.261700 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2.188746 1.093888 4.672923 5.820333 7.505751 5.763549 10.960579 4.340627 9.957781 8.145085 2.517733 2.521015 0.000000 9.876024 0.994608 2.350599 4.740117 8.805632 6.630954 6.054327 8.024299 4.477291 6.181315 7.062142 3.252632 8.841397 5.702927 7.200731 8.352028 8.465584 3.740901 5.966681 5.142888 1.955115 4.038656 5.229961 7.020228 9.887012 6.639650 7.193257 9.177042 3.307758 7.043456 5.770871 0.000000 0.5509696 0.1399663 0.1162127 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= 231 231 231 231 231 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 59813 LenC2= 9911 LenP2D= 32020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.13D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 229 230 230 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1334.74705263374 -1334.75168727767 -0.004634643928 -1334.97024033999 -0.218553062322 -1334.98845310184 -0.018212761853 -1335.09795878661 -0.109505684765 -1335.10100663082 -0.003047844208 -1335.10167123521 -0.000664604392 -1335.10194777726 -0.000276542056 -1335.10197830927 -0.000030532003 -1335.10190433491 0.000073974360 -1335.10190445908 -0.000000124175 -1335.10190455385 -0.000000094769 -1335.10190478086 -0.000000227013 -1335.10190480991 -0.000000029045 -1335.10190481207 -0.000000002157 -1335.10190481221 -0.000000000148 -1335.10190481226 -0.000000000041 -1335.10190481223 0.000000000030 -1335.10190481 18 1.331098524581e+03 -6.389505654237e+03 2.094981747194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425392034. IVT= 195734 IEndB= 195734 NGot= 2818572288 MDV= 2400178895 LenX= 2400178895 LenY= 2400120854 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02388041e+00 4.55305705e-01 6.05425670e-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 25 26 27 28 29 30 31 32 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.040386898 0.015785010 0.009078244 0.025485330 0.011397350 0.011406231 -0.031744656 0.016045428 -0.024970945 -0.012388976 0.017833619 0.004795769 -0.005804909 -0.035674905 -0.015287385 0.011592514 0.020237998 0.006272553 0.054854389 -0.007413467 0.004232772 0.004465896 0.005109955 0.000603001 -0.032781279 -0.015665165 -0.009151280 -0.007962036 0.014133108 0.007117584 0.013572644 -0.003316449 -0.000074474 0.010038728 0.012989555 -0.001230816 -0.035567050 0.008966837 0.005758341 0.001112313 -0.016707409 0.008926261 0.020750195 0.017902089 0.007045673 -0.031361759 -0.013419369 -0.004418152 0.018127051 -0.032635281 -0.016032125 0.015283893 -0.006727577 0.008101002 -0.004387830 -0.006355499 0.003439302 0.015965613 -0.000942412 -0.000137251 0.004699298 -0.013712944 0.007509758 0.000290920 0.007422963 -0.005481751 0.005428944 0.001153832 0.001578225 0.006117114 0.000749045 -0.000012300 -0.001069095 -0.003523738 -0.001735939 -0.006358430 0.000284269 -0.000739202 -0.002191542 0.004707408 0.002390575 0.000854542 -0.006856554 -0.003743282 -0.000150526 0.006647017 -0.001993110 -0.000083898 -0.005278145 0.003516773 0.005704974 -0.001651706 0.000857800 -0.002105475 0.008515140 -0.007621850 0.054854389 0.014277906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1335.13904694688 -1335.13908311776 -0.000036170882 -1335.13907899343 0.000004124337 -1335.13908377420 -0.000004780769 -1335.13901240214 0.000071372053 -1335.13901268255 -0.000000280411 -1335.13901254418 0.000000138375 -1335.13901285745 -0.000000313269 -1335.13901287639 -0.000000018939 -1335.13901287664 -0.000000000248 -1335.13901287679 -0.000000000159 -1335.13901287679 0.000000000009 -1335.13901287682 -0.000000000031 -1335.13901288 13 1.329642160607e+03 -6.342004007673e+03 2.072055720484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425392034. IVT= 195734 IEndB= 195734 NGot= 2818572288 MDV= 2400178895 LenX= 2400178895 LenY= 2400120854 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704773 -18.828191 -18.786629 -14.046806 -13.999309 -10.058021 -9.986484 -9.979659 -9.974290 -9.955111 -9.945969 -9.944426 -9.937897 -9.934446 -9.931807 -9.929129 -9.928699 -9.926983 -9.922580 -9.920999 -9.920757 -9.183780 -7.009547 -6.995875 -6.995407 -1.035819 -0.953310 -0.898699 -0.869266 -0.810401 -0.800621 -0.763881 -0.739903 -0.721038 -0.698191 -0.686657 -0.677868 -0.626019 -0.604803 -0.587215 -0.577949 -0.561776 -0.544139 -0.505916 -0.504459 -0.485787 -0.477162 -0.461226 -0.446673 -0.434232 -0.424104 -0.422673 -0.418657 -0.409952 -0.403182 -0.400235 -0.390730 -0.385701 -0.376673 -0.365046 -0.361486 -0.345757 -0.338249 -0.337280 -0.332307 -0.328063 -0.315486 -0.294456 -0.288238 -0.270679 -0.270407 -0.256686 -0.254532 -0.237202 -0.223862 -0.210085 -0.196166 -0.108557 -0.090122 -0.060718 -0.050815 -0.021012 -0.016558 -0.015275 0.024797 0.028507 0.071914 0.089901 0.096104 0.104379 0.109754 0.114966 0.120866 0.126534 0.135411 0.141381 0.149860 0.151774 0.153832 0.163514 0.171096 0.175039 0.189247 0.193468 0.203373 0.213915 0.226050 0.228834 0.237273 0.245586 0.252368 0.254403 0.259717 0.265621 0.267227 0.278894 0.282078 0.289584 0.298373 0.306163 0.316807 0.322496 0.327109 0.335049 0.337546 0.342709 0.344558 0.347765 0.352766 0.359606 0.359973 0.365126 0.369989 0.376091 0.384648 0.387758 0.390094 0.394325 0.399536 0.401862 0.411939 0.414651 0.416840 0.426736 0.442143 0.447093 0.456201 0.461185 0.470105 0.487756 0.497999 0.503964 0.518561 0.531317 0.539972 0.547727 0.566636 0.574740 0.590749 0.599090 0.605589 0.608944 0.617401 0.625768 0.633072 0.640975 0.656428 0.661847 0.671864 0.679269 0.694230 0.696930 0.702644 0.719287 0.744435 0.766031 0.774999 0.789645 0.805933 0.813581 0.850974 0.881888 0.892698 0.897714 0.916763 0.935626 0.939363 0.945310 0.957212 0.969499 0.981600 0.994099 1.008090 1.012769 1.034889 1.049721 1.096624 1.106428 1.130856 1.136081 1.152640 1.177939 1.198994 1.207027 1.246615 1.270310 1.307393 1.324037 1.386242 1.431679 1.459698 1.485639 1.499074 1.621978 1.714191 5.873407 5.907183 5.908848 8.807683 22.239288 22.292339 22.458033 22.468956 22.528157 22.552726 22.563358 22.567521 22.600196 22.652264 22.657658 22.672752 22.693105 22.719941 22.754729 22.770803 31.529613 31.549401 41.448903 41.530865 217.709459 137.016887 29.116082 29.117131 22.044036 22.045903 15.956747 15.956341 15.956143 15.956353 15.953896 15.953350 15.955136 15.952630 15.955745 15.954439 15.954123 15.954651 15.954149 15.955519 15.953392 15.953169 21.398099 20.479067 20.497472 20.497662 2.492444 2.791293 1.880721 1.834142 1.978194 1.591554 2.129740 1.807380 1.675486 1.693604 1.699038 1.968917 1.794964 1.595117 1.606197 1.613064 1.664317 1.572938 1.418847 1.467225 1.548742 1.472855 1.515061 2.075456 1.486825 1.420023 1.455297 1.447054 1.485074 1.306747 1.634793 1.538852 1.197209 1.531137 1.402894 1.798878 1.712481 1.409168 1.346249 1.557239 1.523815 1.341322 2.291934 1.650439 1.471433 2.389268 2.338678 1.322291 1.330825 1.602987 1.895790 1.556954 1.818067 1.578817 1.517046 1.522296 1.744361 2.470100 2.066319 1.596408 1.727712 1.534948 1.804270 1.647756 1.358038 1.470423 1.674585 1.588530 1.669260 1.703032 1.817481 1.729940 1.383848 1.326815 1.530511 1.494586 1.900486 1.345854 1.422535 1.453688 1.275076 1.378303 1.754379 1.524742 1.301985 1.323599 1.441334 1.443879 1.408274 1.418793 1.414668 1.400324 1.314545 1.687341 1.682630 1.976393 1.844488 1.546962 1.782209 1.895510 1.725168 1.494479 2.138749 1.844767 1.877756 1.895686 1.757616 1.810329 1.718357 1.821231 1.836141 1.993092 2.087972 1.934893 1.704311 2.043256 2.205564 1.929268 1.846221 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0.00516 0.00297 -0.00999 -0.00256 -0.00029 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22402 0.97462 1.01033 1.08852 0.92852 1.78612 1.79925 1.80213 0.22857 0.22759 0.22786 0.71192 0.87880 0.91004 0.64434 0.89283 0.97245 1.13234 0.85940 0.95236 0.89179 1.16074 1.03720 1.25246 0.39100 0.26061 0.49214 1.13250 0.85922 0.96591 0.87914 1.07558 1.23664 1.07285 0.25788 0.42904 0.41280 1.15905 0.83115 0.81318 0.77752 0.95671 1.03504 1.14577 0.10379 0.23802 0.44805 1.15979 0.83025 0.88994 0.76660 1.09934 0.95842 0.85585 0.17452 0.03526 0.26474 1.17429 0.81379 0.74671 0.49766 0.90470 0.90701 0.81218 -0.15538 -0.10858 0.17776 1.17438 0.81401 0.76550 0.31128 0.85814 0.91556 0.79641 -0.09834 -0.05119 0.16792 1.17439 0.81382 0.76394 0.40550 0.92713 0.86177 0.78733 -0.02422 0.09917 0.21093 1.17441 0.81394 0.76510 0.35194 0.83898 0.92708 0.79448 -0.08296 -0.08164 0.14727 1.17436 0.81401 0.75068 0.56100 0.94011 0.90104 0.77818 0.14127 0.07197 0.21663 1.17430 0.81407 0.74693 0.53693 0.93931 0.90298 0.80186 0.12823 0.04013 0.24035 1.17423 0.81396 0.74395 0.46942 0.91960 0.86708 0.85487 -0.09492 -0.01994 0.23218 1.17436 0.81397 0.75362 0.54531 0.93996 0.90246 0.77908 0.17842 0.01144 0.19140 1.17431 0.81409 0.75031 0.52537 0.93838 0.89655 0.80272 0.11700 0.12364 0.22380 1.17438 0.81405 0.75232 0.54151 0.89911 0.93066 0.78585 -0.04221 0.17856 0.22298 1.17443 0.81411 0.76893 0.50945 0.87916 0.93877 0.76181 0.15269 0.16740 0.21643 1.17451 0.81396 0.75087 0.65640 0.78717 0.91333 0.83111 -0.04950 -0.00802 0.22577 1.17441 0.81399 0.75710 0.56536 0.92367 0.92881 0.74968 0.10761 0.08205 0.19283 1.17445 0.81409 0.75989 0.53963 0.91644 0.91983 0.75588 -0.02567 0.14371 0.21954 1.17437 0.81418 0.75105 0.53245 0.93433 0.89391 0.79208 0.12843 0.00640 0.22516 1.17462 0.81382 0.80343 0.23811 0.80147 0.89222 0.74889 0.07614 0.12612 0.17117 0.46787 0.15447 0.51441 0.24510 0.51402 0.22805 0.50695 0.20500 0.51480 0.21239 0.51129 0.23009 0.51652 0.24305 0.51157 0.21116 0.51510 0.25055 0.51455 0.24669 0.47033 0.13894 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 27 28 29 30 31 32 Cl O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.051751 -0.430047 -0.321547 -0.508282 -0.034709 0.229858 0.346334 -0.019756 0.351400 -0.349243 -0.325081 0.039575 -0.290026 -0.366175 -0.257208 -0.383170 -0.095600 -0.295520 -0.217804 -0.252355 0.154008 0.377656 0.240485 0.257929 0.288048 0.272810 0.258625 0.240432 0.277266 0.234351 0.238767 0.390729 0.00000 2.24778777e+00 6.98127525e-02 2.44646158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7133 0.1774 0.6218 5.7498 -134.1951 -115.3293 -131.0724 -1.3282 0.4775 -1.9968 -7.3295 11.5363 -4.2068 -1.3282 0.4775 -1.9968 269.4687 -20.3444 -28.0782 101.0790 -13.7678 1.8566 45.0284 -12.6795 -8.0655 -16.8996 -8949.5980 -1949.5543 -390.6493 329.4231 88.1529 353.4767 -61.9006 -36.7088 -42.8424 -1776.8900 -1593.9992 -414.7155 -106.2606 -38.2230 93.4807 0 -1335.1390129 3.801E-9 5.232E-5 -5.4493039,8.576991,-3.127687,-0.9875148,0.3549872,-1.4845492 C01 [X(C16H11Cl1N2O2)] 2.2477878 0.0698128 0.2446462 @ 0.000005872 -0.000003882 0.000002875 -0.000078902 -0.000075322 0.000041833 -0.000019375 0.000141627 -0.000094621 -0.000048386 -0.000185716 -0.000006251 -0.000022558 -0.000035361 0.000003804 0.000019783 0.000058076 0.000007650 0.000157309 -0.000123998 -0.000000717 -0.000008254 0.000002234 -0.000009726 -0.000167935 -0.000001172 0.000051128 -0.000081055 0.000015507 -0.000009678 -0.000087412 -0.000015889 0.000018679 0.000062229 0.000067212 -0.000000321 0.000004349 0.000029938 0.000013502 0.000030449 -0.000047145 -0.000030933 0.000064216 -0.000000028 0.000009590 0.000023716 0.000041896 0.000018318 -0.000037974 -0.000036159 -0.000012221 -0.000008564 0.000003576 -0.000065364 0.000012936 0.000038275 -0.000029627 -0.000016258 -0.000006865 0.000039428 0.000209440 0.000045269 0.000057028 -0.000016436 0.000069779 0.000024470 -0.000009444 0.000000255 0.000000136 0.000010316 0.000005123 -0.000005328 0.000004281 -0.000020560 -0.000001639 0.000006521 0.000015447 0.000012281 -0.000008791 -0.000000754 -0.000007898 0.000013957 0.000001961 -0.000002971 -0.000006368 0.000026376 0.000003610 -0.000000453 0.000005179 0.000018615 0.000002114 -0.000001131 -0.000025405 -0.000009322 -0.000013748 -0.000020247 287.6363999999998 AuxInfo=1/0/N:20,19,18,14,15,10,11,16,13,17,6,12,9,7,8,21,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1/rA:32ClOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s4;s6;s7;s9;s8;s9;s10;s5s11;s1s13s15;s12;s14;s18s19;s2s3s12;s4;s10;s11;s13;s14;s15;s16;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000160940 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H11ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.6363999999998 0 1 AuxInfo=1/0/N:20,19,18,14,15,10,11,16,13,17,6,12,9,7,8,21,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1/rA:32ClOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s4;s6;s7;s9;s8;s9;s10;s5s11;s1s13s15;s12;s14;s18s19;s2s3s12;s4;s10;s11;s13;s14;s15;s16;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27851.inp" -scrdir="/scratch/" chk=000160940-Freq.chk nprocshared=12 mem=21GB #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 000160940 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000249 0.000057 0.043588 0.011932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.192087e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1605.1671168015 240 560 240 77 77 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 32 32 32 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 0 0 0 0 0 0 287.6363999999998 AuxInfo=1/0/N:20,19,18,14,15,10,11,16,13,17,6,12,9,7,8,21,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1/rA:32ClOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s4;s6;s7;s9;s8;s9;s10;s5s11;s1s13s15;s12;s14;s18s19;s2s3s12;s4;s10;s11;s13;s14;s15;s16;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.995464 0.000000 7.702555 2.309743 0.000000 6.908359 4.256574 2.657161 0.000000 5.188462 8.457605 6.533556 4.298941 0.000000 4.651808 6.383832 4.289870 2.449826 2.501876 0.000000 6.103048 5.625902 3.853517 1.405912 2.895010 1.452270 0.000000 4.121497 7.783523 5.686501 3.759080 1.391155 1.449558 2.483922 0.000000 8.255013 3.749042 2.960173 1.398516 5.335524 3.771430 2.538920 5.000552 0.000000 4.096449 6.106021 3.872192 2.905417 3.778149 1.432146 2.541612 2.479141 4.226071 0.000000 6.839175 6.531891 5.014929 2.485793 2.458729 2.449178 1.407800 2.783951 3.134015 3.789566 0.000000 9.128679 2.407542 2.445527 2.452460 6.661751 4.881007 3.798511 6.211271 1.447502 5.034799 4.496028 0.000000 2.785712 8.723673 6.501944 4.937782 2.407734 2.489816 3.798057 1.432246 6.245456 2.843418 4.215992 7.366555 0.000000 8.980295 4.869017 4.376828 2.483699 5.464438 4.429881 3.094014 5.424536 1.427365 5.136661 3.149130 2.463141 6.755521 0.000000 2.793055 7.252732 4.982919 4.301812 4.241823 2.464782 3.813081 2.852229 5.620511 1.397722 4.912104 6.384679 2.463853 6.499628 0.000000 6.402123 7.883056 6.211829 3.766058 1.347908 2.790424 2.448783 2.328600 4.543566 4.219136 1.424880 5.909545 3.625594 4.472271 5.028681 0.000000 1.823115 8.474386 6.190226 5.125953 3.680547 2.828969 4.280006 2.436489 6.474993 2.431307 5.057158 7.415405 1.390031 7.182901 1.423847 4.764399 0.000000 10.497868 2.752339 3.697261 3.751705 7.794303 6.188796 5.009429 7.470187 2.484821 6.402524 5.485578 1.423692 8.677520 2.825221 7.754553 6.907348 8.775806 0.000000 10.351009 5.022652 5.153969 3.757594 6.798775 5.827001 4.490610 6.821928 2.462542 6.463426 4.452356 2.826301 8.154055 1.404022 7.829001 5.731196 8.563683 2.430271 0.000000 11.061009 4.153712 4.897013 4.269344 7.866032 6.597285 5.300663 7.744281 2.871428 7.025449 5.480968 2.461911 9.034649 2.460072 8.400725 6.844828 9.294873 1.402063 1.419739 0.000000 8.800587 1.395466 1.274266 2.870809 7.084306 5.008435 4.241480 6.409797 2.531820 4.817621 5.204700 1.469431 7.385445 3.816370 6.040095 6.540588 7.208265 2.501507 4.294535 3.795763 0.000000 6.664853 3.736736 1.771629 1.038405 4.832197 2.647383 2.097523 4.055855 2.037586 2.616940 3.342166 2.523523 5.034953 3.352612 3.952288 4.504291 4.970261 3.940224 4.495107 4.745673 2.363976 0.000000 4.937778 5.185695 2.993792 2.605986 4.690716 2.201699 2.805782 3.480450 3.774999 1.094994 4.195241 4.332227 3.937836 4.850677 2.144896 4.912837 3.416953 5.690524 6.071372 6.446464 3.958262 2.046036 0.000000 7.924651 6.381854 5.215307 2.775102 3.414406 3.456979 2.185242 3.871634 2.938437 4.712075 1.091650 4.234875 5.302623 2.650978 5.915901 2.173181 6.135827 5.006129 3.773774 4.831236 5.152888 3.714482 4.954777 0.000000 2.956851 9.756957 7.549593 5.888026 2.590664 3.467711 4.652832 2.170492 7.157964 3.935720 4.815382 8.336122 1.092545 7.554801 3.466391 3.932527 2.183225 9.619678 8.942587 9.900311 8.412277 6.055485 5.030220 5.868486 0.000000 8.582073 5.857528 5.068556 2.739676 4.741694 4.103849 2.831547 4.871338 2.184781 5.010992 2.574724 3.457431 6.218517 1.091819 6.300818 3.722506 6.797262 3.915722 2.160637 3.441690 4.706128 3.740620 4.942166 2.140948 6.922055 0.000000 2.908768 7.364627 5.150980 4.967521 5.334399 3.460009 4.709594 3.945383 6.217642 2.172177 5.901981 6.798062 3.444532 7.189701 1.093404 6.104585 2.187317 8.152156 8.457802 8.904344 6.272496 4.450804 2.477202 6.865718 4.361722 7.092432 0.000000 7.264876 8.653921 7.128917 4.658765 2.076574 3.887106 3.436575 3.311905 5.244333 5.315282 2.180828 6.605467 4.482473 4.950359 6.089069 1.096733 5.717711 7.469157 6.066170 7.249655 7.352689 5.459278 5.999541 2.486488 4.584563 4.127146 7.172454 0.000000 11.200864 2.344689 3.954209 4.614010 8.765125 7.042382 5.936899 8.370746 3.463154 7.116248 6.489110 2.163988 9.526717 3.918162 8.424727 7.913878 9.527130 1.093231 3.431148 2.175067 2.682590 4.614386 6.309376 6.025854 10.499408 5.008472 8.720035 8.493453 0.000000 10.973498 6.088897 6.229715 4.638971 7.154687 6.487219 5.161854 7.336782 3.446866 7.231521 4.896379 3.921771 8.682276 2.159114 8.564741 6.028243 9.195441 3.424274 1.095804 2.182857 5.389488 5.460845 6.929828 4.141954 9.390935 2.470727 9.241947 6.203597 4.341675 0.000000 12.138867 4.782369 5.845031 5.363220 8.881143 7.682051 6.376655 8.809102 3.965272 8.106488 6.482941 3.454062 10.108193 3.449388 9.475807 7.816685 10.376948 2.172744 2.188745 1.093887 4.672923 5.820332 7.505751 5.763548 10.960579 4.340627 9.957780 8.145085 2.517733 2.521016 0.000000 9.876024 0.994608 2.350600 4.740117 8.805632 6.630954 6.054327 8.024299 4.477291 6.181315 7.062143 3.252633 8.841397 5.702928 7.200732 8.352028 8.465584 3.740901 5.966682 5.142888 1.955115 4.038656 5.229962 7.020228 9.887012 6.639651 7.193258 9.177043 3.307758 7.043457 5.770870 0.000000 C16H11ClN2O2 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 0 0 0 0 0 0 287.6363999999998 AuxInfo=1/0/N:20,19,18,14,15,10,11,16,13,17,6,12,9,7,8,21,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1/rA:32ClOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s4;s6;s7;s9;s8;s9;s10;s5s11;s1s13s15;s12;s14;s18s19;s2s3s12;s4;s10;s11;s13;s14;s15;s16;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5509696 0.1399663 0.1162127 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= 11628 NPrTT= 59813 LenC2= 9911 LenP2D= 32020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.13D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 230 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1334.82300416600 -1334.81148734665 0.011516819354 -1335.02795964081 -0.216472294162 -1335.02600780910 0.001951831708 -1335.12960157616 -0.103593767060 -1335.13744490355 -0.007843327381 -1335.13879777066 -0.001352867118 -1335.13910423455 -0.000306463890 -1335.13916025949 -0.000056024935 -1335.13916348504 -0.000003225554 -1335.13907173162 0.000091753428 -1335.13907200771 -0.000000276097 -1335.13907196884 0.000000038869 -1335.13907218849 -0.000000219643 -1335.13907221550 -0.000000027014 -1335.13907221707 -0.000000001570 -1335.13907221719 -0.000000000118 -1335.13907221720 -0.000000000009 -1335.13907221720 -0.000000000002 -1335.13907222 19 1.329641996232e+03 -6.342003696270e+03 2.072055511020e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425392426. IVT= 196126 IEndB= 196126 NGot= 2818572288 MDV= 2400178503 LenX= 2400178503 LenY= 2400120462 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= 28920 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206010. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.27D-14 1.01D-09 XBig12= 1.07D+03 1.90D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.27D-14 1.01D-09 XBig12= 2.33D+02 2.81D+00. 96 vectors produced by pass 2 Test12= 1.27D-14 1.01D-09 XBig12= 1.00D+00 1.19D-01. 96 vectors produced by pass 3 Test12= 1.27D-14 1.01D-09 XBig12= 1.46D-03 4.77D-03. 88 vectors produced by pass 4 Test12= 1.27D-14 1.01D-09 XBig12= 4.66D-07 4.52D-05. 19 vectors produced by pass 5 Test12= 1.27D-14 1.01D-09 XBig12= 4.84D-11 5.07D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.01D-09 XBig12= 6.91D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 494 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.386 -10.848 235.565 -8.463 -2.969 95.393 688.308 -13.882 538.284 -23.278 -14.563 161.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2344.700S Tue Sep 5 13:45:31 2017 -100.70477 -18.82819 -18.78663 -14.04680 -13.99931 -10.05802 -9.98648 -9.97966 -9.97430 -9.95511 -9.94597 -9.94444 -9.93790 -9.93445 -9.93181 -9.92913 -9.92870 -9.92699 -9.92258 -9.92101 -9.92076 -9.18378 -7.00954 -6.99587 -6.99541 -1.03582 -0.95331 -0.89870 -0.86927 -0.81040 -0.80062 -0.76388 -0.73991 -0.72104 -0.69819 -0.68666 -0.67787 -0.62602 -0.60480 -0.58722 -0.57795 -0.56178 -0.54414 -0.50592 -0.50446 -0.48579 -0.47716 -0.46123 -0.44667 -0.43423 -0.42411 -0.42267 -0.41866 -0.40995 -0.40319 -0.40024 -0.39073 -0.38570 -0.37668 -0.36505 -0.36149 -0.34576 -0.33825 -0.33728 -0.33231 -0.32806 -0.31549 -0.29446 -0.28824 -0.27068 -0.27042 -0.25669 -0.25453 -0.23720 -0.22386 -0.21009 -0.19617 -0.10856 -0.09012 -0.06072 -0.05081 -0.02101 -0.01656 -0.01528 0.02479 0.02851 0.07191 0.08990 0.09610 0.10437 0.10976 0.11496 0.12086 0.12653 0.13541 0.14138 0.14986 0.15177 0.15383 0.16351 0.17109 0.17503 0.18925 0.19346 0.20337 0.21391 0.22602 0.22882 0.23726 0.24559 0.25236 0.25439 0.25970 0.26561 0.26722 0.27888 0.28206 0.28960 0.29835 0.30613 0.31680 0.32248 0.32711 0.33504 0.33754 0.34270 0.34456 0.34777 0.35274 0.35960 0.35996 0.36513 0.36999 0.37610 0.38463 0.38777 0.39007 0.39431 0.39955 0.40188 0.41193 0.41463 0.41683 0.42672 0.44213 0.44709 0.45621 0.46118 0.47009 0.48778 0.49799 0.50396 0.51855 0.53129 0.53996 0.54772 0.56663 0.57475 0.59075 0.59908 0.60560 0.60895 0.61740 0.62576 0.63305 0.64098 0.65640 0.66185 0.67187 0.67925 0.69424 0.69693 0.70262 0.71929 0.74444 0.76604 0.77503 0.78966 0.80592 0.81359 0.85097 0.88187 0.89270 0.89771 0.91675 0.93563 0.93936 0.94531 0.95723 0.96950 0.98160 0.99410 1.00809 1.01276 1.03488 1.04973 1.09662 1.10646 1.13082 1.13607 1.15264 1.17794 1.19900 1.20703 1.24661 1.27031 1.30740 1.32404 1.38626 1.43168 1.45970 1.48564 1.49906 1.62198 1.71419 5.87341 5.90716 5.90885 8.80770 22.23929 22.29234 22.45803 22.46896 22.52815 22.55272 22.56336 22.56752 22.60019 22.65226 22.65766 22.67275 22.69310 22.71994 22.75473 22.77080 31.52961 31.54939 41.44890 41.53086 217.70946 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 27 28 29 30 31 32 Cl O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.051737 -0.430055 -0.321554 -0.508288 -0.034686 0.229903 0.346316 -0.019831 0.351381 -0.349297 -0.325095 0.039586 -0.290071 -0.366246 -0.257176 -0.383190 -0.095615 -0.295475 -0.217727 -0.252394 0.154026 0.377666 0.240533 0.257938 0.288052 0.272840 0.258634 0.240462 0.277274 0.234312 0.238785 0.390727 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O N N C C C C C C C C C C C C C C C C -0.051737 -0.039328 -0.321554 -0.130622 -0.034686 0.229903 0.346316 -0.019831 0.351381 -0.108764 -0.067157 0.039586 -0.002020 -0.093405 0.001458 -0.142728 -0.095615 -0.018201 0.016585 -0.013609 0.154026 0.00000 -2.23694209e+00 -2.33708946e-01 2.40810312e-01 3.68386298e+02 -1.08481252e+01 2.35565348e+02 -8.46287438e+00 -2.96853403e+00 9.53929089e+01 -1.9379 -0.0015 -0.0008 -0.0007 2.3657 7.6794 24.5469 37.1865 59.8795 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5171 37.1675 59.8791 83.5443 102.5501 129.9638 151.5128 179.6012 192.1199 235.3652 247.1911 263.9941 282.2407 320.0113 362.7014 397.9583 422.4931 426.5032 456.1242 491.0425 501.2534 517.5034 533.3088 574.8029 578.1381 586.6450 608.9346 610.3386 634.9752 658.8168 683.0411 727.7484 742.9362 768.9319 775.7283 784.3955 804.5145 820.5214 835.6100 847.8423 850.3378 883.8310 888.5601 898.9586 954.1338 958.8714 976.4635 995.2630 1014.6105 1035.0795 1055.0409 1065.4891 1094.1439 1117.5676 1163.5888 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