Gaussian 09 GINC-KIMIK2071 CBGUSER 000269537 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 197.57679999999993 0 1 AuxInfo=1/0/N:6,7,10,11,12,13,8,5,9,14,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30ClONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s9;s9;s10;s11;s1s12s13;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s11;s2;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22279.inp" -scrdir="/scratch/" chk=000269537.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269537 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 5 28 4 8 15 5 6 7 16 17 18 19 20 21 22 23 9 24 25 10 11 12 26 13 27 14 29 14 30 1.7271 1.4315 0.9792 1.4974 1.4953 1.0263 1.5639 1.5374 1.5368 1.1055 1.103 1.0983 1.0962 1.0951 1.0934 1.095 1.0996 1.5094 1.1128 1.1177 1.4026 1.4049 1.398 1.0892 1.396 1.0926 1.3959 1.0895 1.3973 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 8 3 3 3 5 5 6 2 2 2 4 4 16 4 4 4 18 18 19 4 4 4 21 21 22 3 3 3 9 9 24 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 28 8 15 15 5 6 7 6 7 7 4 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 9 24 25 24 25 25 10 11 11 12 26 26 13 27 27 14 29 29 14 30 30 12 13 13 110.1744 115.5287 110.5572 110.0498 111.3534 106.8858 109.6041 108.8288 109.7965 110.3314 111.747 102.5391 108.9976 111.8046 112.0201 109.2931 110.442 111.2736 112.4862 108.3993 106.7239 107.3057 112.7302 111.3168 110.3262 108.0873 107.2168 106.9044 110.0176 113.2045 107.3468 110.828 109.0789 106.1644 120.2576 119.8658 119.872 120.3205 120.3495 119.3299 120.3844 119.4721 120.1422 118.6992 120.6566 120.6443 118.6472 120.7251 120.6277 118.9604 118.9634 122.0762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 8 8 8 15 15 15 4 4 4 15 15 15 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 3 3 24 24 25 25 8 8 11 11 8 8 10 10 9 9 26 26 9 9 27 27 10 10 29 29 11 11 30 30 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 16 17 5 6 7 5 6 7 9 24 25 9 24 25 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 11 10 11 10 11 12 26 12 26 13 27 13 27 14 29 14 29 14 30 14 30 1 13 1 13 1 12 1 12 -59.7088 -179.6027 64.6411 -62.7019 178.5591 58.9841 63.0922 -55.6467 -175.2217 164.8724 40.2674 -76.5557 38.8191 -85.7858 157.3911 -174.3509 -60.062 63.0079 -56.7817 57.5072 -179.4229 64.0749 178.3638 -58.5663 174.6002 -64.9619 55.4794 54.2325 174.6705 -64.8883 -66.2949 54.143 174.5842 -72.1796 166.1653 47.6491 50.4363 -71.2188 170.2649 170.382 48.7268 -69.7894 -126.7218 54.0529 -0.7588 -179.984 115.7764 -63.4488 -179.0202 0.8943 0.205 -179.8805 179.2119 -1.1938 -0.0163 179.578 -0.2133 179.8493 179.8713 -0.0661 -0.1569 179.9028 -179.7484 0.3112 -179.9431 0.0361 -0.0057 179.9735 -179.8723 0.1484 0.0681 -179.9111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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 30 30 30 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= 7260 NPrTT= 35852 LenC2= 6485 LenP2D= 21448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.59D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00271 0.00274 0.00356 0.00412 0.00525 0.00735 0.01482 0.01580 0.02054 0.02082 0.02110 0.02111 0.02130 0.02133 0.02139 0.02147 0.04687 0.04831 0.04888 0.05352 0.05519 0.05598 0.05631 0.05824 0.05853 0.06044 0.06478 0.09973 0.12319 0.12940 0.13420 0.14075 0.15071 0.15356 0.15829 0.15913 0.15965 0.16000 0.16007 0.16017 0.16061 0.16147 0.16277 0.16543 0.16596 0.20773 0.21993 0.22048 0.22362 0.23748 0.24573 0.24980 0.26041 0.27023 0.27935 0.28959 0.29240 0.31675 0.32122 0.32497 0.32608 0.33124 0.33419 0.33779 0.33899 0.34159 0.34256 0.34318 0.34517 0.34534 0.34858 0.34897 0.35006 0.35502 0.41597 0.41776 0.42134 0.43329 0.44887 0.45957 0.46203 0.49257 0.51892 RFO step: Lambda=-2.33354031D-07. 1 2 3 0.00202649 0.00000373 0.00000000 0.00000292 0.00000016 0.00000016 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 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 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 3.45367 2.78318 1.87100 2.81949 2.78944 1.94303 2.95593 2.91976 2.92809 2.08734 2.10001 2.08526 2.08614 2.09355 2.09243 2.08780 2.08546 2.88836 2.10945 2.09335 2.67734 2.67865 2.67173 2.07312 2.66882 2.06871 2.65969 2.06709 2.66185 2.06754 1.89995 2.10091 1.95429 1.96011 1.93193 1.87087 1.92052 1.90670 1.92060 1.91248 1.98545 1.82068 1.92640 1.91464 1.91571 1.89733 1.92004 1.93099 1.93434 1.91081 1.87903 1.88756 1.96589 1.92806 1.90987 1.88612 1.88786 1.88383 1.94899 1.99678 1.87683 1.88977 1.89643 1.85036 2.10213 2.10837 2.07240 2.11444 2.09197 2.07678 2.11175 2.06675 2.10463 2.06929 2.11098 2.10290 2.07248 2.11043 2.10028 2.07825 2.07898 2.12594 -1.23688 2.96059 0.92536 -1.06528 3.13995 1.06142 1.29624 -0.78172 -2.86025 -2.84547 1.28354 -0.76655 1.07854 -1.07563 -3.12572 3.11998 -1.13168 0.95197 -1.10702 0.92450 3.00815 0.99334 3.02486 -1.17467 3.00383 -1.16590 0.92782 0.90968 3.02314 -1.16633 -1.19565 0.91781 3.01153 -1.26337 2.90881 0.83713 0.87005 -1.24096 2.97054 2.96691 0.85590 -1.21578 -2.55522 0.61254 -0.34159 2.82618 1.66070 -1.45472 -3.10210 0.04010 0.01385 -3.12714 3.10481 -0.04900 -0.01104 3.11833 -0.00656 -3.14125 3.13443 -0.00026 0.00108 -3.14050 -3.12803 0.01357 -3.13850 -0.00383 -0.00378 3.13089 3.14120 0.00653 -0.00040 -3.13507 0.00013 0.00004 -0.00003 0.00004 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00005 0.00008 -0.00001 0.00006 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 -0.00004 -0.00002 0.00005 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00004 -0.00004 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00002 -0.00004 0.00001 0.00003 -0.00004 -0.00003 0.00007 0.00004 0.00002 0.00006 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00012 0.00011 0.00034 0.00032 0.00016 -0.00028 0.00015 -0.00012 0.00002 0.00000 -0.00001 -0.00009 -0.00003 -0.00011 0.00002 -0.00006 0.00009 -0.00006 -0.00010 0.00007 -0.00009 -0.00009 0.00001 0.00003 -0.00002 -0.00004 -0.00003 -0.00016 -0.00003 -0.00002 -0.00008 -0.00032 -0.00063 -0.00021 -0.00012 0.00014 0.00009 0.00016 -0.00006 0.00029 -0.00002 -0.00019 -0.00010 -0.00008 0.00010 -0.00001 -0.00014 -0.00003 0.00020 0.00003 -0.00004 0.00013 -0.00018 -0.00005 0.00002 0.00020 -0.00012 -0.00011 -0.00012 -0.00007 -0.00004 0.00022 0.00015 -0.00010 0.00019 -0.00009 0.00009 -0.00007 -0.00002 0.00006 0.00008 -0.00015 -0.00014 0.00009 0.00004 -0.00010 -0.00007 0.00017 -0.00017 0.00000 0.00017 0.00351 0.00348 0.00347 -0.00024 -0.00015 -0.00008 -0.00176 -0.00168 -0.00161 -0.00044 -0.00020 -0.00027 0.00097 0.00121 0.00114 -0.00122 -0.00113 -0.00111 -0.00144 -0.00135 -0.00133 -0.00136 -0.00127 -0.00126 -0.00038 -0.00023 -0.00039 -0.00011 0.00004 -0.00012 -0.00032 -0.00017 -0.00033 -0.00098 -0.00096 -0.00068 -0.00104 -0.00102 -0.00074 -0.00087 -0.00085 -0.00057 0.00015 -0.00008 -0.00011 -0.00034 0.00015 -0.00008 -0.00027 -0.00025 -0.00004 -0.00002 0.00027 -0.00009 0.00004 -0.00032 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00023 0.00037 0.00013 0.00015 0.00005 0.00013 0.00004 -0.00015 -0.00005 0.00009 0.00019 0.00039 0.00005 -0.00004 0.00005 -0.00003 -0.00005 0.00004 0.00001 0.00007 -0.00006 0.00002 0.00004 0.00003 -0.00004 0.00004 0.00000 0.00003 -0.00001 -0.00004 0.00003 0.00003 -0.00008 0.00010 0.00000 0.00016 0.00002 0.00003 -0.00004 -0.00004 -0.00004 -0.00016 -0.00033 -0.00020 0.00032 -0.00006 -0.00007 -0.00019 0.00018 0.00016 -0.00003 0.00016 -0.00050 0.00005 0.00016 0.00012 -0.00003 -0.00004 0.00006 0.00003 -0.00008 0.00001 0.00001 0.00020 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-0.00002 -0.00010 -0.00019 -0.00039 -0.00003 -0.00023 0.00007 -0.00002 0.00015 0.00006 0.00002 0.00011 0.00023 0.00032 -0.00006 -0.00007 0.00003 0.00002 0.00002 0.00003 -0.00007 -0.00006 3.45447 2.78334 1.87107 2.81988 2.78974 1.94314 2.95568 2.91992 2.92804 2.08731 2.10002 2.08529 2.08609 2.09349 2.09236 2.08782 2.08543 2.88843 2.10935 2.09328 2.67743 2.67848 2.67174 2.07313 2.66901 2.06872 2.65968 2.06703 2.66165 2.06747 1.89977 2.10050 1.95377 1.95980 1.93167 1.87068 1.92047 1.90697 1.92092 1.91238 1.98590 1.82016 1.92625 1.91471 1.91575 1.89739 1.91999 1.93091 1.93433 1.91093 1.87907 1.88753 1.96621 1.92800 1.90980 1.88611 1.88792 1.88355 1.94900 1.99676 1.87657 1.88971 1.89666 1.85047 2.10186 2.10859 2.07245 2.11446 2.09188 2.07684 2.11176 2.06676 2.10460 2.06906 2.11114 2.10296 2.07228 2.11038 2.10053 2.07798 2.07891 2.12628 -1.23032 2.96715 0.93219 -1.06461 3.14055 1.06228 1.29527 -0.78275 -2.86103 -2.84398 1.28511 -0.76493 1.08176 -1.07233 -3.12238 3.12030 -1.13168 0.95212 -1.10692 0.92427 3.00808 0.99368 3.02488 -1.17450 3.00317 -1.16649 0.92715 0.90929 3.02282 -1.16673 -1.19654 0.91699 3.01062 -1.26591 2.90609 0.83483 0.86735 -1.24383 2.96809 2.96469 0.85351 -1.21776 -2.55812 0.60981 -0.34454 2.82339 1.65796 -1.45729 -3.10197 0.04015 0.01383 -3.12724 3.10462 -0.04939 -0.01107 3.11811 -0.00649 -3.14127 3.13458 -0.00020 0.00111 -3.14039 -3.12781 0.01388 -3.13856 -0.00391 -0.00375 3.13090 3.14121 0.00656 -0.00047 -3.13513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000023 0.008526 0.002026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.900297e-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 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 5 28 4 8 15 5 6 7 16 17 18 19 20 21 22 23 9 24 25 10 11 12 26 13 27 14 29 14 30 1.8276 1.4728 0.9901 1.492 1.4761 1.0282 1.5642 1.5451 1.5495 1.1046 1.1113 1.1035 1.1039 1.1079 1.1073 1.1048 1.1036 1.5285 1.1163 1.1078 1.4168 1.4175 1.4138 1.097 1.4123 1.0947 1.4074 1.0939 1.4086 1.0941 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 4 4 8 3 3 3 5 5 6 2 2 2 4 4 16 4 4 4 18 18 19 4 4 4 21 21 22 3 3 3 9 9 24 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 28 8 15 15 5 6 7 6 7 7 4 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 9 24 25 24 25 25 10 11 11 12 26 26 13 27 27 14 29 29 14 30 30 12 13 13 108.8593 120.3734 111.9728 112.306 110.6916 107.1931 110.0378 109.246 110.0424 109.577 113.7579 104.3171 110.3746 109.701 109.7621 108.7088 110.0101 110.6379 110.8294 109.4812 107.6604 108.1491 112.637 110.4694 109.4276 108.0668 108.1662 107.9355 111.6688 114.4069 107.5344 108.276 108.6573 106.0178 120.443 120.8008 118.7396 121.1482 119.8609 118.9909 120.9941 118.4159 120.5862 118.5616 120.9501 120.4871 118.7441 120.9186 120.3373 119.0747 119.1165 121.8076 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 28 28 28 8 8 8 15 15 15 4 4 4 15 15 15 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 3 3 24 24 25 25 8 8 11 11 8 8 10 10 9 9 26 26 9 9 27 27 10 10 29 29 11 11 30 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 16 17 5 6 7 5 6 7 9 24 25 9 24 25 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 11 10 11 10 11 12 26 12 26 13 27 13 27 14 29 14 29 14 30 14 30 1 13 1 13 1 12 1 -70.8679 169.6291 53.0189 -61.0358 179.9057 60.8147 74.269 -44.7895 -163.8805 -163.0336 73.5414 -43.9201 61.7961 -61.6289 -179.0904 178.7619 -64.8406 54.544 -63.4276 52.9699 172.3545 56.914 173.3116 -67.3038 172.1067 -66.801 53.1603 52.1206 173.2129 -66.8258 -68.5059 52.5865 172.5478 -72.3855 166.6625 47.964 49.8501 -71.102 170.1995 169.9917 49.0396 -69.6589 -146.4036 35.0962 -19.5716 161.9282 95.1508 -83.3494 -177.7375 2.2975 0.7933 -179.1717 177.8926 -2.8072 -0.6328 178.6674 -0.3758 -179.9802 179.5895 -0.0149 0.062 -179.9376 -179.2231 0.7773 -179.823 -0.2196 -0.2167 179.3867 179.9775 0.3743 -0.0229 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 197.57679999999993 AuxInfo=1/0/N:6,7,10,11,12,13,8,5,9,14,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30ClONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s9;s9;s10;s11;s1s12s13;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s11;s2;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.966252 0.000000 6.682397 3.790847 0.000000 8.140455 2.480758 1.497353 0.000000 8.538893 1.431549 2.528484 1.563914 0.000000 8.858044 2.911361 2.437786 1.537354 2.522144 0.000000 8.890929 3.002490 2.479527 1.536821 2.536859 2.523306 0.000000 6.012842 4.427604 1.495324 2.531390 3.080636 3.827910 2.994217 0.000000 4.503568 5.721757 2.461590 3.820711 4.306747 4.879374 4.445443 1.509384 0.000000 3.990455 6.292627 3.594364 4.800954 4.885675 5.922183 5.496386 2.525696 1.402619 0.000000 3.989158 6.653831 2.975142 4.458767 5.272984 5.215633 5.042992 2.522647 1.404863 2.429782 0.000000 2.695580 7.609291 4.749069 6.061397 6.195171 7.050407 6.801912 3.812234 2.429314 1.397997 2.808119 0.000000 2.696769 7.909705 4.294566 5.790192 6.504244 6.461846 6.437306 3.809189 2.430270 2.809557 1.395957 2.443855 0.000000 1.727120 8.306113 5.005553 6.453977 6.875038 7.259716 7.177456 4.285740 2.776448 2.403562 2.402355 1.395887 1.397275 0.000000 6.310815 4.054530 1.026329 2.091571 2.769365 2.608030 3.380106 2.083662 2.529434 3.479706 2.953398 4.487764 4.087969 4.712504 0.000000 8.279009 1.989639 2.814039 2.225392 1.105510 2.769588 3.512384 3.467357 4.395206 4.816037 5.330147 6.009055 6.427912 6.698176 2.634308 0.000000 8.296484 2.072192 2.838995 2.226201 1.103008 3.501053 2.798944 2.814787 4.045690 4.427037 5.208375 5.788451 6.407272 6.626900 3.195723 1.801263 0.000000 9.904631 2.515154 3.405605 2.179252 2.711703 1.098298 2.823108 4.680744 5.844695 6.818821 6.275463 8.000851 7.537424 8.293320 3.607648 3.021295 3.742093 0.000000 8.925678 3.897338 2.733949 2.188157 3.492614 1.096210 2.737118 4.135576 5.095459 6.294056 5.164459 7.346303 6.396473 7.366906 3.006355 3.809847 4.369610 1.779878 0.000000 8.535985 3.329521 2.674126 2.202369 2.828384 1.095083 3.493499 4.110690 4.904690 5.835793 5.184914 6.846751 6.294543 7.024500 2.400856 2.628696 3.845062 1.760016 1.764957 0.000000 8.778479 3.274312 2.862841 2.203586 2.736208 3.489845 1.093369 2.811271 4.299425 5.193956 5.088757 6.542127 6.457322 7.057129 3.805234 3.783757 2.547780 3.774955 3.792161 4.365170 0.000000 9.962873 2.798785 3.430010 2.187330 2.883293 2.697187 1.095023 4.057322 5.517497 6.530824 6.109532 7.852896 7.502300 8.250518 4.225340 3.874494 3.276416 2.559780 2.924150 3.750872 1.771426 0.000000 8.731011 4.042855 2.637300 2.178306 3.494914 2.851537 1.099619 3.167402 4.458167 5.673021 4.771712 6.880411 6.152683 7.058467 3.587015 4.364468 3.767002 3.317308 2.629985 3.819189 1.765317 1.763091 0.000000 6.495096 3.991676 2.187610 2.722957 2.687144 4.171464 3.160520 1.112811 2.170493 2.617488 3.447380 4.013553 4.600169 4.797923 2.656110 3.107708 2.070677 4.848911 4.701629 4.456904 2.722437 4.107868 3.646664 0.000000 6.454939 4.864967 2.117009 2.900598 3.680479 4.208188 2.775837 1.117653 2.151795 3.218774 2.841912 4.415661 4.147191 4.761183 2.953117 4.296283 3.363231 5.004602 4.319013 4.711846 2.433169 3.853115 2.696451 1.783254 0.000000 4.847745 5.914169 3.879496 4.823792 4.582412 6.063458 5.491011 2.737876 2.167413 1.089239 3.419727 2.152357 3.898788 3.390586 3.819458 4.520489 3.943972 6.840098 6.587900 6.014528 5.056042 6.455089 5.855043 2.360262 3.462150 0.000000 4.858471 6.562008 2.776447 4.180096 5.273816 4.753042 4.634381 2.717812 2.162863 3.416602 1.092646 3.900708 2.162039 3.398443 2.910342 5.434882 5.364022 5.823693 4.496025 4.821972 4.844702 5.655433 4.169424 3.797538 2.800400 4.318816 0.000000 10.405873 0.979165 4.070968 2.669139 1.993726 3.209560 2.643709 4.600205 6.014786 6.665232 6.931770 8.027586 8.249199 8.708204 4.542560 2.833723 2.375085 2.731791 4.028240 3.878571 2.824446 2.200265 3.695780 4.177906 4.816408 6.289587 6.764446 0.000000 2.845944 8.220205 5.672151 6.900365 6.843880 7.922793 7.661119 4.690795 3.420260 2.166730 3.897598 1.089518 3.428353 2.164698 5.372647 6.591243 6.351317 8.827386 8.299135 7.678350 7.328493 8.687609 7.823005 4.697565 5.313219 2.487114 4.990205 8.671406 0.000000 2.847141 8.707900 4.990645 6.475771 7.334095 6.978999 7.082654 4.687084 3.421976 3.899241 2.165787 3.428217 1.089726 2.165947 4.775151 7.256987 7.327912 8.074026 6.766723 6.791267 7.195059 8.121753 6.665691 5.568957 4.916521 4.988457 2.501408 9.032456 4.323441 0.000000 1.8125587 0.2022836 0.1949395 -9.93908 -9.92834 -9.91936 -9.91661 -9.91604 -9.91468 -9.91127 -9.89102 -9.87703 -9.18607 -7.01129 -6.99801 -6.99742 -0.94066 -0.83545 -0.82782 -0.77528 -0.71578 -0.69430 -0.67312 -0.63284 -0.61876 -0.59653 -0.56807 -0.53301 -0.51109 -0.47070 -0.45726 -0.44124 -0.43761 -0.41809 -0.41164 -0.39857 -0.39149 -0.38418 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4.743325 3.459063 2.187723 3.923714 1.093857 3.448796 2.177059 5.850353 7.727810 7.098892 9.259907 8.335550 8.150736 7.396171 8.804236 7.522326 4.728996 5.198364 2.508179 5.018222 9.254076 0.000000 2.924192 8.752836 4.952863 6.259704 7.454476 6.660618 6.497907 4.746669 3.457190 3.920227 2.186196 3.447813 1.094093 2.176690 4.973064 7.643882 7.423917 7.729624 6.167604 6.689881 6.712589 7.473093 5.782160 5.578928 5.111907 5.017187 2.531513 8.899887 4.345993 0.000000 1.9910709 0.1915077 0.1827426 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= 173 173 173 173 173 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 35852 LenC2= 6454 LenP2D= 21275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.85D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 174 174 174 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1017.63080514831 -1017.70974147027 -0.078936321963 -1017.92497692457 -0.215235454303 -1017.92688623110 -0.001909306526 -1017.94219583387 -0.015309602770 -1017.94299228587 -0.000796451996 -1017.94302371724 -0.000031431370 -1017.94302697482 -0.000003257581 -1017.94315893759 -0.000131962775 -1017.94315911586 -0.000000178265 -1017.94315912558 -0.000000009722 -1017.94315923057 -0.000000104988 -1017.94315923143 -0.000000000865 -1017.94315923168 -0.000000000244 -1017.94315923170 -0.000000000028 -1017.94315923168 0.000000000029 -1017.94315923 16 1.014395978164e+03 -4.299141893154e+03 1.313177022669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.06955610e-01 -1.98465485e-01 6.45349832e-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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.044463470 0.003219315 -0.011814449 0.024400551 0.008670525 -0.005027190 0.001281673 0.002700606 0.008956115 -0.007695611 0.002173388 -0.007382805 -0.007480569 -0.001060143 -0.005549986 0.005842578 -0.003151870 0.001055858 -0.001577774 -0.005360749 -0.000604903 0.005354703 -0.010154913 0.003813304 0.012070668 0.001706560 0.006104749 0.001995989 0.003543297 0.001667309 0.004552965 -0.007774418 -0.001728400 -0.002028130 0.006939311 0.001987387 -0.000582779 -0.006498459 -0.002785591 0.020901290 -0.001048085 0.005719899 -0.000372905 0.001964962 -0.003970289 -0.005986898 -0.003103074 0.000360437 -0.006544127 0.000242841 0.003003385 0.003566098 0.001190289 0.000270721 -0.002259318 -0.005032204 0.001548695 -0.004725944 0.004855017 -0.004825710 -0.002318136 0.004752908 0.006722686 0.007333941 -0.000318723 -0.000305145 -0.001334666 -0.002604732 -0.001924112 -0.003524343 0.001057889 -0.000718341 0.000157803 0.003902275 -0.002934714 0.002784748 0.003095061 0.001821979 0.001348136 -0.000884134 0.000025761 0.003941360 -0.003410357 0.007661649 -0.002423822 0.002276132 0.000023800 -0.002214008 -0.001888518 -0.001172097 0.044463470 0.007263922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1017.95428572291 -1017.95431226255 -0.000026539644 -1017.95431193767 0.000000324882 -1017.95431258293 -0.000000645266 -1017.95431259272 -0.000000009784 -1017.95431259723 -0.000000004514 -1017.95431259749 -0.000000000259 -1017.95431259750 -0.000000000011 -1017.95431260 8 1.013778113732e+03 -4.270114042342e+03 1.299095055548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -100.699609 -18.762366 -13.989088 -9.966061 -9.946468 -9.942550 -9.935404 -9.922637 -9.921123 -9.919647 -9.917836 -9.912147 -9.893244 -9.884177 -9.178642 -7.004329 -6.990710 -6.990393 -0.927928 -0.835879 -0.806856 -0.761886 -0.716703 -0.688588 -0.673348 -0.630933 -0.618489 -0.599872 -0.562834 -0.530129 -0.509965 -0.466053 -0.452716 -0.439821 -0.437663 -0.415858 -0.408617 -0.399246 -0.387542 -0.385454 -0.374896 -0.366941 -0.344080 -0.339718 -0.337010 -0.332512 -0.316695 -0.315461 -0.307878 -0.302245 -0.282732 -0.278687 -0.265949 -0.238098 -0.231161 -0.216720 -0.174414 -0.049966 -0.045754 -0.012147 0.030499 0.059610 0.080469 0.084146 0.097702 0.105019 0.106949 0.110994 0.118952 0.129843 0.136058 0.145492 0.147977 0.152637 0.156238 0.166401 0.177814 0.180896 0.183741 0.188771 0.191092 0.202564 0.212414 0.218885 0.244819 0.254233 0.262091 0.266839 0.281740 0.286705 0.293827 0.302449 0.317863 0.323546 0.330613 0.335447 0.343022 0.350573 0.359737 0.363197 0.367947 0.371161 0.381960 0.394875 0.396966 0.404669 0.412173 0.413037 0.420116 0.425510 0.444734 0.459705 0.479080 0.490740 0.499986 0.516154 0.523373 0.532131 0.613729 0.615988 0.631082 0.642887 0.650670 0.686845 0.691274 0.711218 0.734811 0.763892 0.775444 0.793014 0.803226 0.819834 0.855022 0.885098 0.910441 0.926401 0.944518 0.947399 0.963709 0.969095 0.976923 1.006035 1.040378 1.046692 1.053068 1.063376 1.096648 1.110674 1.115649 1.155046 1.160045 1.173489 1.193655 1.229693 1.245540 1.261897 1.300045 1.335574 1.356198 1.439263 1.525771 1.672090 5.878010 5.908725 5.913363 8.805516 22.293724 22.477051 22.509561 22.564679 22.598560 22.609901 22.638700 22.649835 22.660334 22.694636 22.770478 31.522375 41.488751 217.706296 137.016903 29.118915 22.048539 15.956726 15.961510 15.959152 15.957818 15.955249 15.954902 15.954839 15.954918 15.954508 15.956099 15.955873 21.398058 20.479143 20.497458 20.497475 2.533501 1.711126 1.894835 2.191298 1.665565 1.617259 1.903230 1.369779 1.526599 1.677754 1.455179 1.516465 1.477106 1.260418 1.454395 1.328743 1.217021 1.446807 1.238712 1.188135 1.203785 1.249452 1.499002 1.219335 1.181225 1.205028 1.253721 1.322640 1.388944 1.366044 1.540695 1.427986 1.776160 1.899193 2.373277 1.137280 2.120007 1.656156 1.817118 1.368223 1.541410 2.654266 1.444416 1.313728 1.475281 1.338127 1.205224 1.222622 1.395060 1.372679 1.120150 1.220759 1.168647 1.287634 1.355441 1.572295 1.366630 1.314382 1.309900 1.332582 1.361314 0.965298 1.357337 1.198094 1.104072 1.227581 1.698119 1.868177 1.356171 1.242840 1.333625 1.107727 1.626394 1.450181 1.152462 1.512164 1.900416 1.674598 1.855023 1.908211 1.978584 1.778882 1.724708 1.582358 2.007468 1.668755 1.858951 1.667107 2.619952 1.542601 2.231128 2.097506 2.108215 2.098865 1.781771 2.049513 1.917583 2.644233 1.986612 2.107285 3.103179 2.459078 2.876431 2.209102 2.483859 2.659712 2.975897 2.348727 2.666652 2.542749 2.641158 2.897421 2.643860 2.686914 3.021637 2.759458 2.855270 3.014551 2.846575 2.988508 3.125948 2.946486 2.978601 2.854136 2.792987 2.996213 2.854244 2.783561 3.223360 2.625802 2.705250 2.647635 2.630688 2.610988 2.738096 2.862960 2.706727 2.901785 2.738120 3.099504 2.729371 2.972754 3.676238 4.771523 16.519682 16.515899 16.580977 34.856784 57.407400 57.413138 57.408239 57.407810 57.399574 57.403262 57.399456 57.375776 57.386736 57.396691 57.382138 80.071656 105.850233 561.913315 1.013778113732D+03 PT1726.100S 2018-02-27T15:41:06.000+01:00 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 Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.016334 -0.425050 -0.333058 0.268063 -0.371039 -0.725363 -0.768293 -0.500734 0.452088 -0.450065 -0.354785 -0.203723 -0.218022 -0.151296 0.251479 0.213865 0.192258 0.227900 0.231013 0.208756 0.228267 0.212136 0.253279 0.190895 0.223338 0.245229 0.271834 0.336315 0.255290 0.255759 0.00000 -9.94255 -9.93540 -9.92264 -9.92112 -9.91965 -9.91784 -9.91215 -9.89324 -9.88418 -9.17864 -7.00433 -6.99071 -6.99039 -0.92793 -0.83588 -0.80686 -0.76189 -0.71670 -0.68859 -0.67335 -0.63093 -0.61849 -0.59987 -0.56283 -0.53013 -0.50996 -0.46605 -0.45272 -0.43982 -0.43766 -0.41586 -0.40862 -0.39925 -0.38754 -0.38545 -0.37490 -0.36694 -0.34408 -0.33972 -0.33701 -0.33251 -0.31669 -0.31546 -0.30788 -0.30224 -0.28273 -0.27869 -0.26595 -0.23810 -0.23116 -0.21672 -0.17441 -0.04997 -0.04575 -0.01215 0.03050 0.05961 0.08047 0.08415 0.09770 0.10502 0.10695 0.11099 0.11895 0.12984 0.13606 0.14549 0.14798 0.15264 0.15624 0.16640 0.17781 0.18090 0.18374 0.18877 0.19109 0.20256 0.21241 0.21888 0.24482 0.25423 0.26209 0.26684 0.28174 0.28670 0.29383 0.30245 0.31786 0.32355 0.33061 0.33545 0.34302 0.35057 0.35974 0.36320 0.36795 0.37116 0.38196 0.39488 0.39697 0.40467 0.41217 0.41304 0.42012 0.42551 0.44473 0.45970 0.47908 0.49074 0.49999 0.51615 0.52337 0.53213 0.61373 0.61599 0.63108 0.64289 0.65067 0.68684 0.69127 0.71122 0.73481 0.76389 0.77544 0.79301 0.80323 0.81983 0.85502 0.88510 0.91044 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0.00821 0.72895 -0.12482 -0.32360 2.01527 -0.44509 -1.02702 -0.50045 -1.39704 -0.07767 0.05068 -0.23020 1.19289 -0.51104 0.21651 0.06542 -0.26212 -0.03190 -0.71723 0.35582 -0.24383 0.01252 -0.18175 -0.87311 -0.85901 2.54818 -1.63137 0.04211 0.91768 -0.07212 0.47510 0.30518 0.70862 -0.58296 1.32379 0.14322 -0.66148 0.20374 -0.57034 -0.22586 -0.09321 0.04327 0.53403 -0.68730 0.21297 -0.40279 -0.74007 -0.91246 -2.00339 0.50614 0.78430 -0.42971 -0.25804 0.15530 0.03441 -0.07506 1.21445 0.22410 0.64109 -2.38394 -0.96777 0.57936 0.35883 0.95737 -0.68164 -1.74641 -2.61619 0.74252 0.04673 -0.00191 -0.09100 -0.03713 -0.24465 -0.05823 0.01622 -0.08380 0.13735 -0.00094 -0.02942 0.00463 0.00007 -0.02337 -0.00312 0.08783 0.00765 -0.00506 -0.05020 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22403 0.97453 1.01050 1.08666 0.92858 1.78278 1.80264 1.80218 0.22887 0.22744 0.22788 0.66891 0.92058 0.91038 0.58621 0.96523 0.97518 1.13237 0.85947 0.94778 0.90718 1.03037 1.29637 1.10506 0.33755 0.50409 0.31823 1.15932 0.83104 0.82429 0.78325 0.94078 1.18713 0.92574 0.16412 0.43384 0.10682 1.17446 0.81405 0.73712 0.45132 0.77727 0.86681 0.88077 -0.03073 0.00828 0.01796 1.17447 0.81415 0.74386 0.62746 0.70967 0.91103 0.94732 0.06413 0.13396 0.25751 1.17425 0.81425 0.72438 0.70743 0.92950 0.91062 0.86927 0.23377 0.20897 0.15512 1.17425 0.81428 0.72416 0.69922 0.92494 0.89932 0.88539 0.26258 0.21020 0.16400 1.17427 0.81418 0.72555 0.70166 0.85548 0.92272 0.87221 0.08642 0.21441 0.14610 1.17442 0.81397 0.75619 0.40674 0.89949 0.89005 0.78800 -0.14919 -0.19528 0.15401 1.17439 0.81405 0.75155 0.55581 0.91103 0.90987 0.79087 0.08243 0.20081 0.24472 1.17439 0.81401 0.75285 0.55932 0.92479 0.90254 0.78328 0.08679 0.16154 0.21486 1.17438 0.81409 0.75335 0.51691 0.92878 0.89327 0.79391 0.07614 0.06281 0.19263 1.17438 0.81408 0.75320 0.51970 0.91121 0.90630 0.79858 -0.02729 0.13598 0.22394 1.17452 0.81399 0.75203 0.64063 0.75199 0.93028 0.84596 -0.04240 0.02749 0.21021 0.50382 0.24447 0.51661 0.27003 0.51802 0.27422 0.50720 0.25492 0.50966 0.26314 0.51098 0.29059 0.51210 0.28225 0.50977 0.26568 0.50784 0.24585 0.51505 0.27988 0.51328 0.25519 0.51518 0.24762 0.51026 0.21326 0.49036 0.16925 0.51188 0.23424 0.51182 0.23518 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 Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.066408 -0.438470 -0.356318 0.302684 -0.383587 -0.727566 -0.758333 -0.513002 0.461605 -0.435548 -0.374375 -0.206278 -0.210082 -0.104714 0.251708 0.213358 0.207761 0.237882 0.227207 0.198431 0.205654 0.224550 0.246309 0.205066 0.231525 0.237199 0.276474 0.340390 0.253879 0.252999 0.00000 6.61224212e-01 9.32233777e-02 5.07395822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6807 0.2370 1.2897 2.1317 -115.0366 -88.2281 -89.1663 -7.1553 4.6318 2.4987 -17.5596 9.2489 8.3107 -7.1553 4.6318 2.4987 74.1436 17.4794 4.6376 7.2398 -17.0131 39.0421 44.8112 10.2110 1.4973 -9.4049 -7256.7601 -545.5855 -372.8395 -287.2543 126.5291 -40.0071 -54.5823 -7.0034 -76.5879 -1169.0323 -1084.0456 -155.1593 2.0476 -14.0250 3.1891 0 -1017.9543126 9.236E-9 5.218E-5 -13.0551616,6.8763401,6.1788215,-5.3197816,3.4436019,1.8576853 C01 [X(C11H16Cl1N1O1)] 0.6612242 0.0932234 0.5073958 @ -0.000129133 -0.000018020 -0.000018897 0.000042809 0.000089054 0.000064923 -0.000090175 0.000007226 -0.000051812 0.000055271 0.000002897 0.000061736 -0.000106649 -0.000045233 -0.000007995 -0.000033450 0.000014930 -0.000029656 -0.000008647 0.000056438 -0.000009903 -0.000002619 0.000026271 0.000006395 -0.000089988 -0.000027696 -0.000031107 0.000094384 0.000014749 0.000005519 0.000089868 0.000048095 0.000064677 -0.000160359 0.000015816 -0.000006107 -0.000139772 -0.000054630 -0.000050535 0.000263147 0.000033054 0.000035925 0.000050753 -0.000028177 0.000008543 0.000034180 -0.000005735 0.000001812 0.000026336 0.000018671 -0.000015457 0.000000770 -0.000002495 0.000006782 0.000013019 0.000001569 -0.000002835 0.000009466 -0.000033556 0.000015415 0.000018136 -0.000031696 -0.000003269 -0.000016640 -0.000011413 0.000000750 0.000003715 0.000005917 0.000017476 -0.000012420 -0.000019717 -0.000000972 0.000038594 -0.000001555 0.000008711 0.000011330 -0.000011963 -0.000004334 0.000005718 0.000007804 -0.000021871 0.000002662 -0.000046975 -0.000054660 0.000014610 -0.000019135 -0.000015680 0.000015084 0.000015504 0.000026427 197.57679999999993 AuxInfo=1/0/N:6,7,10,11,12,13,8,5,9,14,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30ClONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s9;s9;s10;s11;s1s12s13;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s11;s2;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000269537 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.57679999999993 0 1 AuxInfo=1/0/N:6,7,10,11,12,13,8,5,9,14,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30ClONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s9;s9;s10;s11;s1s12s13;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s11;s2;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-547.inp" -scrdir="/scratch/" chk=000269537-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 000269537 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000259 0.000070 0.086285 0.031277 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.284329e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 939.2865894430 180 412 180 57 57 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 30 30 30 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 0 197.57679999999993 AuxInfo=1/0/N:6,7,10,11,12,13,8,5,9,14,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30ClONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s9;s9;s10;s11;s1s12s13;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s11;s2;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.602981 0.000000 6.877725 3.838636 0.000000 8.323896 2.544036 1.492009 0.000000 9.187890 1.472794 2.514376 1.564209 0.000000 8.987512 3.049234 2.444620 1.545070 2.535207 0.000000 8.659618 3.003690 2.492233 1.549477 2.551257 2.528336 0.000000 6.175160 4.493777 1.476107 2.575298 3.122227 3.850124 3.098683 0.000000 4.647274 5.988221 2.486201 3.870878 4.588664 4.890166 4.327984 1.528452 0.000000 4.109767 6.934269 3.735883 5.080485 5.517009 6.168551 5.561565 2.556928 1.416786 0.000000 4.110896 6.686613 2.909866 4.279975 5.352043 4.970496 4.619383 2.562072 1.417483 2.438814 0.000000 2.796604 8.300527 4.899037 6.314539 6.872362 7.275153 6.751775 3.863687 2.465436 1.413820 2.829900 0.000000 2.798130 8.090629 4.293710 5.681934 6.736924 6.279110 5.990722 3.864651 2.462831 2.826178 1.412281 2.460664 0.000000 1.827600 8.784118 5.096996 6.540660 7.372015 7.298192 6.907567 4.347638 2.819674 2.425392 2.427343 1.407446 1.408590 0.000000 6.813136 4.213440 1.028208 2.105068 2.862863 2.556386 3.389964 2.094811 2.748423 3.857338 3.092410 4.923735 4.341376 5.097287 0.000000 9.277268 2.047872 2.804554 2.198122 1.104572 2.713749 3.506601 3.513681 4.831510 5.663189 5.599962 6.976595 6.921933 7.499802 2.744770 0.000000 8.882117 2.131594 2.726746 2.203895 1.111275 3.499201 2.853699 2.759716 4.258228 4.989329 5.248853 6.392741 6.596858 7.059996 3.200888 1.800684 0.000000 10.072789 2.639971 3.409022 2.184424 2.705692 1.103472 2.838973 4.716571 5.883597 7.135949 6.028488 8.297077 7.354779 8.368023 3.571071 2.924462 3.765841 0.000000 8.715246 4.015219 2.753232 2.192778 3.504210 1.103938 2.717511 4.155487 4.957441 6.325267 4.730257 7.296369 5.950912 7.113434 2.922062 3.768234 4.360658 1.802454 0.000000 8.891609 3.511054 2.645474 2.198165 2.841596 1.107862 3.499147 4.069857 4.972549 6.153149 5.070366 7.209126 6.298245 7.248600 2.306435 2.570492 3.805897 1.785148 1.791074 0.000000 8.604913 3.220370 2.885610 2.224326 2.752445 3.508659 1.107268 2.950726 4.228649 5.290043 4.751462 6.525709 6.092090 6.841512 3.865175 3.807072 2.615806 3.796095 3.789833 4.381965 0.000000 9.729896 2.781586 3.442037 2.195183 2.890647 2.689789 1.104819 4.166170 5.425976 6.657056 5.671184 7.855773 7.030549 7.991787 4.226640 3.841501 3.370071 2.561193 2.893264 3.756211 1.790375 0.000000 8.128590 4.060506 2.643543 2.180892 3.503133 2.841595 1.103578 3.253210 4.156938 5.479091 4.127174 6.513061 5.413106 6.460311 3.538636 4.347376 3.793241 3.332479 2.590310 3.801517 1.790497 1.785902 0.000000 6.615621 4.387682 2.187852 3.032239 3.004525 4.356746 3.722113 1.116273 2.156925 2.629986 3.441268 4.036635 4.608864 4.819723 2.537140 3.242478 2.374663 5.114238 4.880609 4.442100 3.421457 4.695848 4.123643 0.000000 6.590613 4.460450 2.095539 2.718334 3.299881 4.137307 2.650268 1.107751 2.155591 3.096330 3.015471 4.345384 4.286112 4.798839 2.978334 3.981953 2.816134 4.874401 4.369904 4.614161 2.200423 3.715144 2.783402 1.776400 0.000000 4.965869 6.764302 4.071368 5.261802 5.387143 6.473313 5.781619 2.762208 2.181407 1.097047 3.436323 2.169303 3.923174 3.417226 4.204172 5.503398 4.695469 7.355099 6.795865 6.443781 5.372680 6.839198 5.892250 2.387235 3.248646 0.000000 4.981146 6.277284 2.576635 3.758861 5.053553 4.233515 4.019448 2.744051 2.164373 3.424080 1.094716 3.924416 2.183187 3.427238 2.835568 5.358116 5.147017 5.279730 3.823240 4.433330 4.363404 4.991053 3.385172 3.778832 3.087411 4.332241 0.000000 10.764802 0.990093 4.138989 2.814111 2.022899 3.515103 2.736126 4.628326 6.140638 7.092945 6.834302 8.462126 8.242706 8.943489 4.709679 2.874787 2.353730 3.098413 4.323667 4.187994 2.748754 2.365064 3.819147 4.592855 4.352914 6.921081 6.414964 0.000000 2.924747 9.090555 5.859267 7.249324 7.666883 8.256186 7.702356 4.743325 3.459064 2.187723 3.923715 1.093857 3.448797 2.177060 5.850354 7.727810 7.098892 9.259908 8.335550 8.150737 7.396170 8.804236 7.522326 4.728996 5.198365 2.508179 5.018222 9.254076 0.000000 2.924192 8.752835 4.952862 6.259703 7.454476 6.660618 6.497906 4.746668 3.457190 3.920227 2.186196 3.447812 1.094093 2.176689 4.973063 7.643881 7.423916 7.729624 6.167604 6.689881 6.712588 7.473094 5.782160 5.578927 5.111907 5.017187 2.531513 8.899887 4.345993 0.000000 C11H16ClNO 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 0 197.57679999999993 AuxInfo=1/0/N:6,7,10,11,12,13,8,5,9,14,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30ClONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s9;s9;s10;s11;s1s12s13;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s11;s2;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9910711 0.1915078 0.1827426 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= 7260 NPrTT= 35852 LenC2= 6454 LenP2D= 21275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.85D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1017.65986377701 -1017.72229231417 -0.062428537161 -1017.93163164012 -0.209339325954 -1017.93479324014 -0.003161600017 -1017.95301801677 -0.018224776633 -1017.95417079044 -0.001152773668 -1017.95422902980 -0.000058239359 -1017.95423540445 -0.000006374656 -1017.95426327470 -0.000027870244 -1017.95426324028 0.000000034421 -1017.95426341278 -0.000000172501 -1017.95426354905 -0.000000136273 -1017.95426355780 -0.000000008748 -1017.95426355795 -0.000000000153 -1017.95426355797 -0.000000000021 -1017.95426355797 0.000000000003 -1017.95426356 16 1.013778194217e+03 -4.270113894310e+03 1.299094847092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 402653184 MDV= 269844720 LenX= 269844720 LenY= 269811879 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663829. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.54D-15 1.08D-09 XBig12= 2.88D+02 9.93D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.54D-15 1.08D-09 XBig12= 6.48D+01 1.78D+00. 90 vectors produced by pass 2 Test12= 7.54D-15 1.08D-09 XBig12= 4.41D-01 1.44D-01. 90 vectors produced by pass 3 Test12= 7.54D-15 1.08D-09 XBig12= 4.98D-04 3.33D-03. 51 vectors produced by pass 4 Test12= 7.54D-15 1.08D-09 XBig12= 8.11D-08 2.37D-05. 5 vectors produced by pass 5 Test12= 7.54D-15 1.08D-09 XBig12= 9.49D-12 2.92D-07. 1 vectors produced by pass 6 Test12= 7.54D-15 1.08D-09 XBig12= 1.45D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 417 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.239 1.477 126.955 5.112 -1.321 87.729 316.679 6.871 242.592 12.258 -4.835 139.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1350.100S 2018-02-27T15:46:56.000+01:00 -100.69962 -18.76236 -13.98909 -9.96606 -9.94647 -9.94254 -9.93541 -9.92264 -9.92112 -9.91965 -9.91784 -9.91215 -9.89324 -9.88418 -9.17865 -7.00434 -6.99072 -6.99040 -0.92793 -0.83588 -0.80686 -0.76189 -0.71670 -0.68859 -0.67335 -0.63094 -0.61849 -0.59987 -0.56284 -0.53013 -0.50996 -0.46605 -0.45271 -0.43982 -0.43766 -0.41586 -0.40862 -0.39925 -0.38754 -0.38545 -0.37490 -0.36694 -0.34408 -0.33972 -0.33701 -0.33252 -0.31670 -0.31546 -0.30788 -0.30225 -0.28273 -0.27869 -0.26595 -0.23810 -0.23116 -0.21672 -0.17442 -0.04997 -0.04576 -0.01215 0.03051 0.05960 0.08047 0.08414 0.09770 0.10502 0.10695 0.11099 0.11895 0.12983 0.13605 0.14549 0.14797 0.15264 0.15624 0.16640 0.17781 0.18089 0.18374 0.18876 0.19109 0.20256 0.21241 0.21889 0.24482 0.25423 0.26207 0.26683 0.28171 0.28670 0.29382 0.30244 0.31787 0.32357 0.33060 0.33544 0.34301 0.35057 0.35974 0.36318 0.36796 0.37117 0.38196 0.39486 0.39695 0.40468 0.41216 0.41303 0.42010 0.42552 0.44474 0.45971 0.47909 0.49074 0.50000 0.51614 0.52336 0.53212 0.61374 0.61600 0.63107 0.64291 0.65068 0.68682 0.69122 0.71121 0.73480 0.76387 0.77545 0.79298 0.80323 0.81984 0.85502 0.88509 0.91045 0.92639 0.94452 0.94739 0.96372 0.96909 0.97692 1.00605 1.04037 1.04669 1.05306 1.06337 1.09664 1.11067 1.11564 1.15505 1.16004 1.17349 1.19366 1.22968 1.24553 1.26192 1.30004 1.33556 1.35620 1.43928 1.52576 1.67209 5.87799 5.90869 5.91336 8.80549 22.29372 22.47706 22.50956 22.56467 22.59857 22.60990 22.63870 22.64984 22.66033 22.69463 22.77047 31.52238 41.48876 217.70628 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 Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.066475 -0.438475 -0.356281 0.302825 -0.383557 -0.727547 -0.758371 -0.513184 0.461588 -0.435471 -0.374453 -0.206322 -0.210129 -0.104589 0.251705 0.213357 0.207733 0.237863 0.227208 0.198420 0.205639 0.224521 0.246322 0.205100 0.231579 0.237199 0.276528 0.340361 0.253898 0.253010 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O N C C C C C C C C C C C -0.066475 -0.098114 -0.104576 0.302825 0.037533 -0.064058 -0.081890 -0.076505 0.461588 -0.198271 -0.097925 0.047576 0.042880 -0.104589 0.00000 6.68259235e-01 3.09584598e-01 4.01515862e-01 2.02238702e+02 1.47676317e+00 1.26955066e+02 5.11179606e+00 -1.32140434e+00 8.77290162e+01 -15.6821 -6.7981 -0.0028 -0.0020 -0.0013 3.9565 21.0142 32.6150 50.6514 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 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 17.1509 32.6111 50.6419 105.3778 114.7083 139.3989 177.6837 217.5620 230.0838 244.5559 258.4139 289.7745 301.2673 322.2324 345.6889 372.0048 397.3830 412.0219 427.4966 462.7967 495.3568 547.2930 606.1132 628.5757 648.7574 706.7111 742.6832 801.3422 825.1104 838.4056 886.5208 900.2541 939.0409 945.8334 964.7333 971.1385 978.3656 997.5827 999.5141 1020.3100 1069.1889 1091.1714 1107.2651 1125.2351 1173.4887 1192.5241 1209.4325 1210.4404 1232.0849 1269.3234 1289.2108 1327.3478 1333.6403 1361.2657 1371.2315 1383.7563 1388.8016 1399.2513 1447.1619 1455.8970 1465.1972 1469.0247 1474.9320 1480.2858 1488.2835 1494.9064 1588.6596 1600.2972 2882.8350 2956.4555 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