Gaussian 09 GINC-KIMIK2022 CBGUSER 000268963 EM64L-G09RevD.01 28-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 225.5868999999999 0 1 AuxInfo=1/0/N:16,15,12,14,9,10,11,5,8,6,7,13,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:26ClOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;s1s5;s7;s5;s6;s4s8;s9;s2s3s8;s10s12;s2;s15;s9;s10;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19976.inp" -scrdir="/scratch/" chk=000268963.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 12 12 14 15 15 15 16 16 16 7 13 15 13 6 11 6 7 9 10 8 11 13 12 17 14 18 19 14 20 21 16 22 23 24 25 26 1.7078 1.38 1.4649 1.2081 1.3951 1.324 1.428 1.4301 1.4281 1.4305 1.3814 1.4429 1.4777 1.3735 1.0917 1.3724 1.0923 1.1036 1.4256 1.09 1.0913 1.5136 1.1048 1.1055 1.0965 1.0976 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 6 7 4 4 5 1 1 5 7 7 11 5 5 12 6 6 14 4 4 8 9 9 14 2 2 3 10 10 12 2 2 2 16 16 22 15 15 15 24 24 25 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 11 7 9 9 5 10 10 5 8 8 11 13 13 12 17 17 14 18 18 8 19 19 14 20 20 3 8 8 12 21 21 16 22 23 22 23 23 24 25 26 25 26 26 117.6431 118.8591 117.1898 118.8215 123.9887 121.958 118.2176 119.8245 118.9695 120.367 120.6634 118.0868 122.0277 119.8853 120.2391 119.3914 120.3695 119.6944 118.196 122.1096 123.2429 117.9771 118.78 120.7175 120.6463 118.6362 121.6611 109.3217 129.0156 120.703 120.6319 118.6651 109.8121 108.5184 100.5615 112.7426 113.4213 111.0117 111.4746 111.6711 111.1831 107.7698 107.3849 107.1312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 11 11 6 6 7 7 9 9 6 6 9 9 6 6 7 7 4 4 5 5 1 1 5 5 7 7 13 13 7 7 11 11 5 5 17 17 6 6 18 18 9 9 20 20 2 2 2 22 22 22 23 23 23 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 15 15 15 6 6 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 3 8 16 22 23 5 10 8 19 4 10 4 10 1 8 1 8 12 17 12 17 14 18 14 18 11 13 11 13 4 19 4 19 2 3 2 3 14 20 14 20 12 21 12 21 10 21 10 21 24 25 26 24 25 26 24 25 26 -2.0553 178.3684 -77.8433 45.8001 162.3583 0.0071 -179.992 -0.0526 179.9138 0.0066 -179.9943 179.9964 -0.0045 -179.8569 0.0252 0.154 -179.9639 0.0062 -179.9848 179.9952 0.0042 179.9962 0.004 -0.003 -179.9952 179.8138 -0.3442 -0.0667 179.7753 0.0833 -179.8828 -179.7622 0.2716 173.9705 -5.5654 -6.1903 174.2738 -0.0005 -179.9999 179.9904 -0.009 0.0089 -179.9909 -179.9993 0.001 -0.0073 179.9925 179.9922 -0.0081 -171.2187 -50.6063 68.9927 67.6456 -171.7421 -52.143 -59.6033 61.009 -179.3919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36950 LenC2= 6464 LenP2D= 21344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.24D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00385 0.00783 0.01644 0.01691 0.01705 0.01721 0.01829 0.01924 0.01943 0.01947 0.01957 0.02083 0.02092 0.02097 0.02167 0.02238 0.02271 0.05071 0.05558 0.05655 0.05787 0.05982 0.11720 0.13720 0.15238 0.15724 0.16000 0.16000 0.16003 0.16012 0.16029 0.16220 0.19369 0.21981 0.22386 0.22554 0.23521 0.24404 0.24836 0.24996 0.25326 0.27892 0.28778 0.30084 0.30993 0.33105 0.33188 0.33383 0.33601 0.33990 0.34092 0.34541 0.34619 0.34677 0.34815 0.35811 0.36943 0.38474 0.38966 0.39269 0.40089 0.40891 0.41449 0.45044 0.45731 0.48462 0.50926 0.51735 0.58321 0.59369 0.94561 RFO step: Lambda=-9.19153164D-09. 1 2 3 0.00174606 0.00000185 0.00000000 0.00000120 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.43128 2.64887 2.82780 2.36635 2.62801 2.52874 2.74663 2.71501 2.70590 2.70054 2.65156 2.73438 2.82765 2.63940 2.06702 2.63974 2.06728 2.06626 2.70291 2.06951 2.06968 2.89351 2.08617 2.08158 2.08981 2.08563 2.08379 2.02703 2.05203 2.03932 2.07469 2.16918 2.14195 2.05863 2.08258 2.05331 2.12070 2.10880 2.04144 2.17014 2.07122 2.10208 2.07820 2.10291 2.10365 2.04665 2.13289 2.18279 2.04486 2.05553 2.10563 2.09042 2.08713 2.14656 1.92308 2.21349 2.09774 2.09659 2.08886 1.93506 1.89242 1.80334 1.94344 1.95857 1.92531 1.91136 1.93793 1.93536 1.88765 1.88676 1.90344 -0.03061 3.10054 -1.48905 0.64950 2.69259 -0.00361 -3.14016 -0.00388 3.13613 0.00703 -3.13967 -3.13461 0.00187 -3.11581 -0.00317 0.02583 3.13848 -0.00315 3.14089 3.13839 -0.00076 3.13711 -0.00467 0.00038 -3.14140 3.10809 -0.06371 -0.00342 3.10797 0.00743 -3.13257 -3.10574 0.03744 2.77079 -0.38175 -0.40149 2.72916 0.00220 -3.13963 3.14130 -0.00052 -0.00139 3.14075 3.14039 -0.00065 0.00011 3.14116 -3.14125 -0.00021 -3.05967 -0.97627 1.14281 1.11488 -3.08490 -0.96582 -1.05305 1.03035 -3.13375 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00001 -0.00005 -0.00002 -0.00002 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00007 0.00006 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00004 0.00001 -0.00002 -0.00001 0.00003 -0.00013 0.00012 0.00002 -0.00008 0.00004 0.00005 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00011 0.00005 0.00006 0.00000 0.00000 0.00001 -0.00010 0.00002 0.00003 -0.00002 0.00001 0.00007 0.00010 -0.00004 -0.00002 0.00001 0.00001 -0.00005 0.00028 0.00036 -0.00007 -0.00015 -0.00005 0.00005 0.00000 0.00003 0.00002 -0.00007 -0.00002 -0.00006 -0.00002 -0.00016 0.00000 -0.00016 0.00000 0.00001 0.00001 0.00002 0.00001 0.00005 0.00005 0.00001 0.00000 0.00023 0.00052 0.00007 0.00036 -0.00010 -0.00008 -0.00036 -0.00035 0.00305 0.00312 0.00333 0.00341 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00044 0.00049 0.00038 0.00049 0.00054 0.00044 0.00041 0.00046 0.00035 0.00008 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00006 -0.00004 0.00002 0.00002 0.00003 0.00002 0.00004 -0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00016 -0.00015 -0.00039 -0.00043 -0.00041 0.00006 0.00005 -0.00010 0.00009 0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00004 0.00007 -0.00002 -0.00001 0.00002 -0.00004 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00008 -0.00011 0.00001 -0.00003 0.00007 -0.00012 0.00010 -0.00009 -0.00008 -0.00007 -0.00011 -0.00010 0.00002 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00031 0.00030 0.00026 0.00038 0.00037 0.00033 0.00032 0.00031 0.00027 -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00005 0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00012 0.00008 0.00005 -0.00009 0.00004 0.00006 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00005 0.00001 0.00000 -0.00002 0.00001 -0.00013 0.00009 0.00005 0.00000 -0.00001 0.00001 -0.00016 -0.00002 0.00005 0.00000 0.00004 0.00008 0.00014 -0.00007 -0.00004 0.00000 0.00003 -0.00006 0.00012 0.00021 -0.00047 -0.00057 -0.00046 0.00011 0.00006 -0.00007 0.00011 -0.00006 0.00000 -0.00007 -0.00002 -0.00011 -0.00004 -0.00010 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00007 0.00006 0.00002 0.00001 0.00015 0.00040 0.00008 0.00033 -0.00002 -0.00020 -0.00026 -0.00044 0.00297 0.00306 0.00322 0.00331 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00074 0.00079 0.00063 0.00087 0.00092 0.00076 0.00073 0.00077 0.00062 3.43125 2.64883 2.82778 2.36634 2.62798 2.52874 2.74664 2.71501 2.70590 2.70054 2.65161 2.73443 2.82767 2.63940 2.06702 2.63975 2.06728 2.06624 2.70291 2.06951 2.06968 2.89353 2.08617 2.08157 2.08980 2.08563 2.08381 2.02705 2.05205 2.03932 2.07466 2.16921 2.14194 2.05864 2.08260 2.05318 2.12078 2.10885 2.04136 2.17018 2.07127 2.10209 2.07819 2.10290 2.10364 2.04667 2.13287 2.18283 2.04481 2.05554 2.10563 2.09041 2.08715 2.14643 1.92317 2.21353 2.09773 2.09658 2.08887 1.93491 1.89240 1.80339 1.94344 1.95861 1.92540 1.91150 1.93785 1.93532 1.88765 1.88680 1.90338 -0.03048 3.10075 -1.48952 0.64893 2.69213 -0.00350 -3.14011 -0.00395 3.13624 0.00697 -3.13968 -3.13469 0.00185 -3.11592 -0.00321 0.02574 3.13845 -0.00315 3.14091 3.13837 -0.00075 3.13718 -0.00461 0.00040 -3.14139 3.10824 -0.06330 -0.00334 3.10830 0.00741 -3.13278 -3.10600 0.03700 2.77376 -0.37869 -0.39827 2.73247 0.00221 -3.13960 3.14129 -0.00052 -0.00140 3.14073 3.14040 -0.00065 0.00010 3.14115 -3.14127 -0.00022 -3.05893 -0.97548 1.14345 1.11576 -3.08398 -0.96505 -1.05232 1.03112 -3.13313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.007709 0.001746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.879032e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 12 12 14 15 15 15 16 16 16 7 13 15 13 6 11 6 7 9 10 8 11 13 12 17 14 18 19 14 20 21 16 22 23 24 25 26 1.8158 1.4017 1.4964 1.2522 1.3907 1.3381 1.4535 1.4367 1.4319 1.4291 1.4031 1.447 1.4963 1.3967 1.0938 1.3969 1.094 1.0934 1.4303 1.0951 1.0952 1.5312 1.104 1.1015 1.1059 1.1037 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 6 7 4 4 5 1 1 5 7 7 11 5 5 12 6 6 14 4 4 8 9 9 14 2 2 3 10 10 12 2 2 2 16 16 22 15 15 15 24 24 25 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 11 7 9 9 5 10 10 5 8 8 11 13 13 12 17 17 14 18 18 8 19 19 14 20 20 3 8 8 12 21 21 16 22 23 22 23 23 24 25 26 25 26 26 116.14 117.5727 116.8443 118.871 124.2847 122.725 117.9511 119.3233 117.6459 121.5071 120.8255 116.966 124.3401 118.6719 120.4401 119.0719 120.4878 120.5301 117.2643 122.2056 125.0647 117.162 117.7733 120.6438 119.7723 119.5839 122.9891 110.1844 126.8235 120.1914 120.1258 119.6828 110.8709 108.4276 103.324 111.3507 112.218 110.3122 109.5131 111.035 110.8878 108.1546 108.1034 109.0592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 15 15 13 13 13 11 11 6 6 7 7 9 9 6 6 9 9 6 6 7 7 4 4 5 5 1 1 5 5 7 7 13 13 7 7 11 11 5 5 17 17 6 6 18 18 9 9 20 20 2 2 2 22 22 22 23 23 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 13 13 15 15 15 6 6 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 3 8 16 22 23 5 10 8 19 4 10 4 10 1 8 1 8 12 17 12 17 14 18 14 18 11 13 11 13 4 19 4 19 2 3 2 3 14 20 14 20 12 21 12 21 10 21 10 21 24 25 26 24 25 26 24 25 -1.7536 177.6478 -85.3165 37.2135 154.2739 -0.207 -179.918 -0.2224 179.6871 0.4027 -179.89 -179.6001 0.1072 -178.5228 -0.1815 1.4802 179.8214 -0.1808 179.9596 179.8162 -0.0434 179.7429 -0.2677 0.0217 -179.9888 178.0806 -3.6501 -0.1959 178.0734 0.4257 -179.4833 -177.9456 2.1454 158.7545 -21.8727 -23.0036 156.3693 0.1258 -179.8873 179.9835 -0.0297 -0.0798 179.9517 179.9313 -0.0372 0.0064 179.975 -179.9804 -0.0118 -175.3062 -55.9361 65.4784 63.8781 -176.7518 -55.3373 -60.3353 59.0348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 225.5868999999999 AuxInfo=1/0/N:16,15,12,14,9,10,11,5,8,6,7,13,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:26ClOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;s1s5;s7;s5;s6;s4s8;s9;s2s3s8;s10s12;s2;s15;s9;s10;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.401256 0.000000 2.797086 2.261446 0.000000 4.529003 3.977710 4.841051 0.000000 2.706932 4.766299 4.406063 2.468640 0.000000 4.013449 4.858212 5.138593 1.395076 1.427969 0.000000 1.707771 3.635011 2.981678 2.821234 1.430101 2.439376 0.000000 2.685147 2.331836 2.427121 2.434988 2.443054 2.788309 1.381406 0.000000 3.071296 6.098655 5.403505 3.752156 1.428124 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182 183 184 185 186 187 188 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 -100.72237 -18.80163 -18.76338 -14.00723 -10.03445 -9.98983 -9.95855 -9.95833 -9.95101 -9.94307 -9.94276 -9.92426 -9.92392 -9.92341 -9.91895 -9.89150 -9.20391 -7.02928 -7.01641 -7.01424 -1.03297 -0.95063 -0.88900 -0.84294 -0.79420 -0.74307 -0.71657 -0.69797 -0.69353 -0.62380 -0.59752 -0.58474 -0.55149 -0.52230 -0.49902 -0.48488 -0.47662 -0.44381 -0.43163 -0.42364 -0.41288 -0.40433 -0.40178 -0.39630 -0.39280 -0.38342 -0.36835 -0.35037 -0.33860 -0.33577 -0.32747 -0.32631 -0.32032 -0.30088 -0.28864 -0.26767 -0.26044 -0.24839 -0.22830 -0.22624 -0.21053 -0.10579 -0.07921 -0.03342 -0.01923 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22401 0.97487 1.00863 1.09877 0.90868 1.80393 1.78797 1.79686 0.22628 0.22800 0.22750 0.94889 0.74137 0.85175 0.89900 0.62234 0.82388 1.13233 0.85934 0.94512 0.88930 1.01887 1.21049 1.21548 0.20317 0.39683 0.41355 1.13245 0.85919 0.97286 0.84283 1.26675 1.07961 1.06586 0.37543 0.27468 0.33305 1.15974 0.83028 0.88647 0.75780 0.94814 1.07209 0.90951 -0.11825 0.28367 0.27363 1.17428 0.81379 0.75456 0.36910 0.91071 0.89076 0.83333 -0.18686 -0.08830 0.10403 1.17438 0.81381 0.76650 0.40030 0.91428 0.86279 0.80532 -0.01366 0.14556 0.19239 1.17435 0.81366 0.74398 0.74803 0.96726 0.81913 0.81249 0.08393 0.04189 0.17790 1.17424 0.81382 0.74772 0.43671 0.90064 0.89566 0.84975 -0.11036 -0.10084 0.09416 1.17435 0.81400 0.75302 0.53726 0.92131 0.90112 0.80778 0.02852 0.19229 0.21543 1.17438 0.81399 0.75747 0.52966 0.91260 0.90327 0.80575 0.04263 0.16697 0.19403 1.17442 0.81395 0.76694 0.56965 0.91770 0.87569 0.78874 0.17837 0.19532 0.19609 1.17439 0.81409 0.75626 0.53058 0.94376 0.87776 0.79860 0.07802 0.07953 0.18772 1.17448 0.81376 0.80029 0.19992 0.91104 0.81163 0.78243 0.06991 0.11342 0.12677 1.17440 0.81410 0.75779 0.53228 0.95268 0.87270 0.79103 0.12473 0.03555 0.15815 1.17442 0.81418 0.75300 0.58957 0.66436 0.97873 0.94257 0.04342 0.16521 0.12715 1.17419 0.81438 0.72775 0.67003 0.92181 0.92775 0.88644 0.20956 0.20786 0.14788 0.51297 0.23154 0.51159 0.21891 0.50649 0.20921 0.51748 0.24469 0.51699 0.24395 0.51095 0.26011 0.51501 0.26467 0.51069 0.26434 0.51041 0.25999 0.50859 0.23269 0.6632 -0.2696 0.0502 0.7177 -74.3416 -102.7601 -101.0431 7.2713 6.0497 -1.0543 18.3733 -10.0452 -8.3282 7.2713 6.0497 -1.0543 27.5129 -36.5685 35.8043 18.9012 -35.8342 -3.4751 -0.4609 -9.5312 15.3622 11.6206 -3937.0513 -938.3682 -451.2783 27.5677 11.4222 0.3928 -206.3029 -75.0345 -213.0901 -929.9987 -858.5726 -226.5001 -36.1511 -12.7045 2.2546 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 0 225.5868999999999 AuxInfo=1/0/N:16,15,12,14,9,10,11,5,8,6,7,13,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:26ClOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;s1s5;s7;s5;s6;s4s8;s9;s2s3s8;s10s12;s2;s15;s9;s10;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.537485 0.000000 3.008444 2.333297 0.000000 4.671285 4.046847 4.881543 0.000000 2.789634 4.819424 4.486319 2.496391 0.000000 4.129992 4.908358 5.193830 1.390681 1.453453 0.000000 1.815754 3.687244 3.069734 2.856248 1.436720 2.462239 0.000000 2.815799 2.377229 2.460303 2.471665 2.469616 2.813563 1.403145 0.000000 3.115218 6.152668 5.508698 3.776986 1.431900 2.484478 2.536180 3.805002 0.000000 5.276434 6.283209 6.609549 2.416455 2.487810 1.429065 3.773828 4.242575 2.844710 0.000000 4.135181 2.723830 3.687583 1.338149 2.796064 2.333965 2.429788 1.446969 4.224898 3.630038 0.000000 4.509534 7.259765 6.828238 4.231946 2.455126 2.842143 3.796556 4.923209 1.396712 2.450850 5.023043 0.000000 3.212603 1.401720 1.252219 3.795212 3.872536 4.305134 2.564479 1.496326 5.099228 5.733134 2.531868 6.317074 0.000000 5.429827 7.319068 7.305955 3.701353 2.851202 2.453913 4.285859 5.103282 2.456238 1.396893 4.787038 1.430318 6.587933 0.000000 5.496096 1.496406 2.758641 5.519710 6.223931 6.393167 4.987078 3.766900 7.506659 7.774077 4.195727 8.675172 2.460135 8.796011 0.000000 6.254809 2.493258 3.332723 6.060626 6.909562 7.001875 5.713384 4.476684 8.205909 8.351120 4.775414 9.344991 3.226317 9.412637 1.531181 0.000000 2.653877 6.445824 5.434375 4.670911 2.183774 3.474302 2.782319 4.175858 1.093818 3.938528 4.894893 2.167364 5.260959 3.450909 7.687549 8.410265 0.000000 6.239570 6.631107 7.261492 2.594706 3.463557 2.161315 4.622400 4.836353 3.938232 1.093956 3.927949 3.458288 6.280593 2.185617 8.109996 8.624854 5.032019 0.000000 4.995947 2.335580 3.906049 2.078963 3.889452 3.319626 3.412030 2.182603 5.318092 4.493847 1.093418 6.083638 2.696944 5.743145 3.680064 4.156156 5.975514 4.589935 0.000000 5.101127 8.254103 7.657465 5.326775 3.447037 3.937220 4.691528 5.907979 2.160830 3.436867 6.098777 1.095139 7.249139 2.189015 9.640501 10.320817 2.495475 4.361259 7.166926 0.000000 6.487746 8.345026 8.396013 4.579769 3.946335 3.447776 5.381065 6.170167 3.441381 2.164846 5.755098 2.190161 7.660546 1.095226 9.830392 10.427653 4.347364 2.529714 6.654438 2.513339 0.000000 5.169470 2.121872 2.433839 6.088347 6.378796 6.779010 5.031787 4.019153 7.544302 8.193330 4.762190 8.801256 2.578219 9.091460 1.103955 2.189536 7.570268 8.649731 4.452296 9.698439 10.157333 0.000000 6.282540 2.052396 3.747848 5.866175 6.810113 6.841119 5.664533 4.406386 8.122024 8.166963 4.609339 9.228009 3.281631 9.251139 1.101527 2.198503 8.366995 8.408951 3.951318 10.215633 10.251668 1.810066 0.000000 7.127978 3.445213 4.136561 7.146673 7.968046 8.093744 6.730766 5.525231 9.243066 9.447724 5.857561 10.410193 4.200335 10.505317 2.167645 1.105880 9.396019 9.714649 5.206804 11.372801 11.524834 2.549790 2.538337 0.000000 6.757682 2.730648 4.019591 5.766589 6.982010 6.850309 5.939800 4.615712 8.341491 8.118258 4.579145 9.371068 3.630406 9.275174 2.185347 1.103667 8.678312 8.259810 3.787085 10.391225 10.238306 3.107837 2.552194 1.789311 0.000000 5.772022 2.803522 2.869633 6.033429 6.604306 6.831042 5.380246 4.287822 7.822021 8.187848 4.772898 8.994146 3.045361 9.159511 2.182756 1.102694 7.953050 8.546978 4.342954 9.925912 10.187588 2.514977 3.111575 1.787946 1.796895 0.000000 0.9982673 0.2761978 0.2211713 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= 181 181 181 181 181 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36950 LenC2= 6433 LenP2D= 21159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.45D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1127.29486652852 -1127.25463444667 0.040232081851 -1127.46433034685 -0.209695900183 -1127.51832608029 -0.053995733435 -1127.57893556958 -0.060609489292 -1127.58418668505 -0.005251115469 -1127.58500132799 -0.000814642940 -1127.58517832278 -0.000176994796 -1127.58519336874 -0.000015045955 -1127.58534493768 -0.000151568937 -1127.58534461619 0.000000321491 -1127.58534518783 -0.000000571647 -1127.58534530862 -0.000000120784 -1127.58534531241 -0.000000003790 -1127.58534531286 -0.000000000456 -1127.58534531297 -0.000000000105 -1127.58534531296 0.000000000008 -1127.58534531 17 1.123924548164e+03 -4.940377434890e+03 1.543682713788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.60918166e-01 -1.06078062e-01 1.97627142e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002716288 0.044776529 0.026205367 0.007186089 -0.014831553 -0.011738001 -0.027389051 0.053358050 0.036275536 0.014768412 -0.009907485 -0.004547659 0.003247703 0.005733689 0.003695132 -0.003816515 -0.012423341 -0.007825530 0.014991014 -0.023115868 -0.011841518 -0.006056108 -0.009987849 -0.006481382 -0.014087060 0.008503960 0.003725188 -0.015040728 -0.009727875 -0.007350933 -0.009676355 0.000874896 -0.000236848 0.016074711 -0.003593574 -0.000637753 0.017866955 -0.041464712 -0.028867239 0.017137773 0.007026124 0.005859988 -0.002303609 -0.001318157 -0.010125107 -0.004216217 -0.000152207 0.010757608 -0.000819728 0.001353346 0.000733848 -0.001473238 -0.000865940 -0.000663616 0.005323228 0.004300519 0.003100992 0.001934405 0.002613150 0.001767349 0.002456487 -0.001585379 -0.000717459 -0.002787126 -0.000567246 0.000358434 -0.006511394 0.003072346 0.002529466 -0.005780754 0.000323019 -0.001827350 0.001319546 -0.004699512 -0.002261479 0.000367848 0.002305069 0.000112966 0.053358050 0.013617900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1127.59887689761 -1127.59929524099 -0.000418343381 -1127.59929680720 -0.000001566205 -1127.59929660105 0.000000206149 -1127.59935144815 -0.000054847101 -1127.59934934559 0.000002102561 -1127.59935189947 -0.000002553881 -1127.59935189160 0.000000007868 -1127.59935193399 -0.000000042393 -1127.59935193746 -0.000000003467 -1127.59935193753 -0.000000000068 -1127.59935193756 -0.000000000033 -1127.59935193753 0.000000000035 -1127.59935194 13 1.123092619282e+03 -4.898117067615e+03 1.523051278804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 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 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 -100.719480 -18.811305 -18.767701 -14.014444 -10.041526 -9.999667 -9.963383 -9.961725 -9.955962 -9.953935 -9.949951 -9.929965 -9.929326 -9.928968 -9.923486 -9.898294 -9.198441 -7.024388 -7.010907 -7.009424 -1.013358 -0.936661 -0.887518 -0.817275 -0.788893 -0.740848 -0.714488 -0.697886 -0.692057 -0.623550 -0.597194 -0.583393 -0.551479 -0.525614 -0.495886 -0.485477 -0.475221 -0.443216 -0.428333 -0.421733 -0.409370 -0.401592 -0.400067 -0.392523 -0.389568 -0.382026 -0.364527 -0.349909 -0.337773 -0.332057 -0.329554 -0.327920 -0.319849 -0.301281 -0.284769 -0.266998 -0.261736 -0.250507 -0.234459 -0.226544 -0.218236 -0.112549 -0.083937 -0.040079 -0.031450 -0.027904 0.034683 0.050261 0.090759 0.094809 0.100436 0.111278 0.121029 0.130539 0.135209 0.144980 0.145521 0.151468 0.163610 0.166572 0.179891 0.188235 0.194517 0.203852 0.214684 0.216961 0.218376 0.234967 0.245935 0.249678 0.255924 0.261487 0.268364 0.283890 0.287208 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74385 1.22399 0.97514 1.00914 1.09813 0.91707 1.80371 1.78459 1.79882 0.22669 0.22877 0.22776 0.94121 0.69175 0.87153 0.93220 0.61757 0.89239 1.13241 0.85928 0.95001 0.90415 1.01166 1.21367 1.18659 0.21869 0.42244 0.38634 1.13255 0.85912 0.97764 0.86294 1.26331 1.04374 1.06397 0.39273 0.30509 0.32209 1.15979 0.83023 0.88976 0.77061 0.93929 1.09548 0.88051 -0.11297 0.27734 0.27779 1.17432 0.81383 0.75452 0.39041 0.90824 0.89402 0.81527 -0.18975 -0.13466 0.14407 1.17440 0.81382 0.76704 0.40550 0.91361 0.86561 0.79405 -0.02352 0.14439 0.20622 1.17451 0.81369 0.74000 0.79899 0.95260 0.77846 0.78922 0.07468 0.01669 0.20245 1.17429 0.81387 0.74913 0.45039 0.89280 0.89596 0.83379 -0.14707 -0.15740 0.14151 1.17438 0.81402 0.75339 0.55281 0.91139 0.91724 0.78502 0.02980 0.18594 0.22417 1.17440 0.81401 0.75729 0.54222 0.90816 0.91924 0.78149 0.02904 0.15935 0.20723 1.17443 0.81395 0.76839 0.56020 0.91918 0.89124 0.76761 0.19098 0.19309 0.19946 1.17442 0.81412 0.75641 0.53977 0.93680 0.89015 0.77615 0.08503 0.05813 0.20625 1.17458 0.81381 0.79834 0.26610 0.89254 0.78266 0.77949 0.07794 0.13756 0.10543 1.17443 0.81413 0.75782 0.54414 0.94686 0.88384 0.76837 0.12185 0.01721 0.19128 1.17445 0.81419 0.75165 0.60426 0.65223 0.96565 0.95365 0.04499 0.14252 0.15284 1.17423 0.81440 0.72790 0.67465 0.91181 0.90469 0.90222 0.19540 0.17903 0.17948 0.51114 0.23137 0.51080 0.22091 0.51138 0.20478 0.51479 0.24941 0.51466 0.24742 0.51000 0.25290 0.51572 0.25851 0.50676 0.27285 0.50854 0.26419 0.50820 0.24020 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O N C C C C C C C C C C C C H H H H H H H H H H 0.015690 -0.285246 -0.223180 -0.007825 0.429733 -0.061122 -0.341296 0.352728 -0.348149 -0.292419 -0.478529 -0.237230 0.171548 -0.219928 -0.256426 -0.663806 0.257488 0.268283 0.283839 0.235802 0.237921 0.237106 0.225768 0.220387 0.227265 0.251597 0.00000 2.71676094e-01 -1.98610820e-01 -2.33783774e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6905 -0.5048 -0.5942 1.0415 -71.4439 -102.4142 -103.0689 7.2183 6.7309 -1.7314 20.8651 -10.1052 -10.7599 7.2183 6.7309 -1.7314 13.2667 -46.0906 29.1282 17.7327 -36.9001 -12.0844 -0.6821 -16.1403 11.8433 13.4110 -3960.1213 -1085.4624 -373.8519 1.0933 32.1737 -23.0268 -189.1097 -74.6258 -203.3558 -960.0133 -887.6652 -246.7865 -40.4689 -10.9819 -6.9370 0 -1127.5993519 5.136E-9 9.967E-6 15.5126964,-7.5129555,-7.9997409,5.366637,5.0042259,-1.2872513 C01 [X(C12H10Cl1N1O2)] 0.2716761 -0.1986108 -0.2337838 @ -0.000009171 0.000000187 0.000003145 0.000008517 0.000002110 0.000037371 0.000004644 -0.000016709 -0.000013664 0.000007572 0.000010105 0.000006677 -0.000009634 0.000027733 0.000009889 -0.000005124 -0.000013842 -0.000009811 0.000010435 -0.000026059 0.000002085 -0.000006697 0.000014954 0.000010205 0.000004205 -0.000000137 -0.000001186 -0.000001267 0.000000664 -0.000004648 0.000002366 0.000001710 -0.000013833 -0.000000218 0.000007494 0.000003921 -0.000019696 -0.000000083 -0.000012265 0.000001149 0.000006283 0.000000966 -0.000011285 0.000004299 -0.000027688 -0.000008847 -0.000001445 -0.000010446 -0.000004071 0.000002507 0.000005340 0.000006495 0.000007511 -0.000002191 0.000007480 -0.000003101 -0.000001783 -0.000002511 0.000005984 0.000004421 0.000001737 0.000006790 -0.000000526 0.000007878 -0.000004666 0.000009320 0.000000100 -0.000000633 0.000001096 0.000003917 -0.000017994 0.000000585 0.000009978 -0.000006616 -0.000000382 0.000002050 -0.000007046 0.000003402 225.5868999999999 AuxInfo=1/0/N:16,15,12,14,9,10,11,5,8,6,7,13,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:26ClOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;s1s5;s7;s5;s6;s4s8;s9;s2s3s8;s10s12;s2;s15;s9;s10;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000268963 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H10ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.5868999999999 0 1 AuxInfo=1/0/N:16,15,12,14,9,10,11,5,8,6,7,13,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:26ClOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;s1s5;s7;s5;s6;s4s8;s9;s2s3s8;s10s12;s2;s15;s9;s10;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20691.inp" -scrdir="/scratch/" chk=000268963-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000029 0.115407 0.032025 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.860922e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1124.3737869117 188 436 188 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:16,15,12,14,9,10,11,5,8,6,7,13,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:26ClOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;s1s5;s7;s5;s6;s4s8;s9;s2s3s8;s10s12;s2;s15;s9;s10;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.537486 0.000000 3.008444 2.333298 0.000000 4.671286 4.046847 4.881544 0.000000 2.789634 4.819424 4.486318 2.496391 0.000000 4.129993 4.908358 5.193830 1.390681 1.453453 0.000000 1.815754 3.687244 3.069734 2.856249 1.436720 2.462239 0.000000 2.815799 2.377230 2.460303 2.471666 2.469615 2.813562 1.403144 0.000000 3.115219 6.152669 5.508699 3.776987 1.431900 2.484478 2.536181 3.805002 0.000000 5.276434 6.283210 6.609549 2.416455 2.487811 1.429066 3.773828 4.242575 2.844709 0.000000 4.135182 2.723830 3.687584 1.338149 2.796064 2.333965 2.429788 1.446970 4.224898 3.630038 0.000000 4.509534 7.259764 6.828238 4.231945 2.455126 2.842143 3.796556 4.923209 1.396712 2.450850 5.023043 0.000000 3.212603 1.401720 1.252220 3.795212 3.872535 4.305133 2.564478 1.496326 5.099228 5.733134 2.531868 6.317074 0.000000 5.429827 7.319068 7.305955 3.701353 2.851202 2.453913 4.285858 5.103281 2.456238 1.396892 4.787037 1.430317 6.587932 0.000000 5.496097 1.496406 2.758641 5.519710 6.223931 6.393167 4.987078 3.766900 7.506659 7.774077 4.195728 8.675172 2.460135 8.796011 0.000000 6.254809 2.493258 3.332722 6.060626 6.909562 7.001875 5.713384 4.476684 8.205909 8.351120 4.775414 9.344990 3.226317 9.412636 1.531181 0.000000 2.653876 6.445824 5.434375 4.670912 2.183774 3.474302 2.782319 4.175858 1.093819 3.938528 4.894893 2.167364 5.260959 3.450909 7.687549 8.410265 0.000000 6.239571 6.631107 7.261492 2.594705 3.463558 2.161315 4.622401 4.836352 3.938232 1.093957 3.927948 3.458288 6.280593 2.185618 8.109996 8.624853 5.032020 0.000000 4.995947 2.335581 3.906050 2.078964 3.889452 3.319626 3.412030 2.182604 5.318092 4.493847 1.093418 6.083638 2.696944 5.743145 3.680064 4.156156 5.975515 4.589935 0.000000 5.101127 8.254103 7.657465 5.326774 3.447037 3.937219 4.691528 5.907978 2.160829 3.436867 6.098776 1.095139 7.249139 2.189015 9.640501 10.320817 2.495475 4.361260 7.166926 0.000000 6.487747 8.345026 8.396013 4.579769 3.946336 3.447776 5.381065 6.170167 3.441381 2.164845 5.755098 2.190162 7.660546 1.095227 9.830392 10.427653 4.347365 2.529714 6.654438 2.513339 0.000000 5.169470 2.121873 2.433839 6.088348 6.378795 6.779010 5.031787 4.019154 7.544303 8.193330 4.762191 8.801256 2.578220 9.091460 1.103956 2.189536 7.570268 8.649731 4.452297 9.698439 10.157333 0.000000 6.282541 2.052396 3.747848 5.866176 6.810113 6.841119 5.664533 4.406387 8.122025 8.166963 4.609340 9.228009 3.281632 9.251139 1.101527 2.198503 8.366995 8.408951 3.951319 10.215633 10.251668 1.810066 0.000000 7.127978 3.445213 4.136560 7.146673 7.968045 8.093743 6.730765 5.525231 9.243066 9.447724 5.857561 10.410193 4.200335 10.505316 2.167645 1.105880 9.396019 9.714649 5.206804 11.372801 11.524834 2.549789 2.538337 0.000000 6.757682 2.730647 4.019591 5.766589 6.982010 6.850309 5.939799 4.615712 8.341490 8.118257 4.579145 9.371067 3.630406 9.275174 2.185346 1.103667 8.678312 8.259810 3.787085 10.391224 10.238305 3.107837 2.552194 1.789312 0.000000 5.772022 2.803522 2.869633 6.033429 6.604306 6.831042 5.380246 4.287822 7.822021 8.187848 4.772899 8.994146 3.045362 9.159511 2.182757 1.102694 7.953050 8.546978 4.342954 9.925912 10.187588 2.514977 3.111576 1.787945 1.796895 0.000000 C12H10ClNO2 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 0 225.5868999999999 AuxInfo=1/0/N:16,15,12,14,9,10,11,5,8,6,7,13,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:26ClOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;s1s5;s7;s5;s6;s4s8;s9;s2s3s8;s10s12;s2;s15;s9;s10;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9982670 0.2761978 0.2211713 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= 36950 LenC2= 6433 LenP2D= 21159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.45D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1127.31855063098 -1127.03808014527 0.280470485707 -1127.42305179896 -0.384971653687 -1127.51923809295 -0.096186293992 -1127.58208120735 -0.062843114401 -1127.59588210552 -0.013800898168 -1127.59874991317 -0.002867807647 -1127.59911863591 -0.000368722743 -1127.59918593062 -0.000067294706 -1127.59918988938 -0.000003958764 -1127.59935818376 -0.000168294375 -1127.59935778917 0.000000394589 -1127.59935837446 -0.000000585297 -1127.59935846495 -0.000000090489 -1127.59935854813 -0.000000083177 -1127.59935855178 -0.000000003654 -1127.59935855210 -0.000000000318 -1127.59935855213 -0.000000000028 -1127.59935855213 0.000000000004 -1127.59935855 19 1.123092529940e+03 -4.898116689069e+03 1.523051013665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207710. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.56D-15 1.23D-09 XBig12= 6.25D+02 1.65D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.56D-15 1.23D-09 XBig12= 1.71D+02 1.53D+00. 78 vectors produced by pass 2 Test12= 9.56D-15 1.23D-09 XBig12= 1.24D+00 1.55D-01. 78 vectors produced by pass 3 Test12= 9.56D-15 1.23D-09 XBig12= 9.10D-04 2.39D-03. 65 vectors produced by pass 4 Test12= 9.56D-15 1.23D-09 XBig12= 1.74D-07 6.65D-05. 13 vectors produced by pass 5 Test12= 9.56D-15 1.23D-09 XBig12= 3.73D-11 9.45D-07. 2 vectors produced by pass 6 Test12= 9.56D-15 1.23D-09 XBig12= 6.63D-15 9.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 392 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.883 -0.999 160.371 3.494 1.967 70.670 462.221 -2.273 380.100 9.039 15.064 109.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1288.400S 2018-02-28T22:43:00.000+01:00 -100.71948 -18.81132 -18.76771 -14.01444 -10.04153 -9.99967 -9.96338 -9.96173 -9.95596 -9.95393 -9.94996 -9.92996 -9.92933 -9.92897 -9.92349 -9.89829 -9.19844 -7.02439 -7.01091 -7.00943 -1.01336 -0.93667 -0.88751 -0.81728 -0.78889 -0.74085 -0.71449 -0.69789 -0.69206 -0.62355 -0.59719 -0.58339 -0.55148 -0.52562 -0.49589 -0.48548 -0.47522 -0.44322 -0.42834 -0.42173 -0.40937 -0.40160 -0.40007 -0.39252 -0.38957 -0.38202 -0.36453 -0.34991 -0.33777 -0.33206 -0.32956 -0.32792 -0.31985 -0.30128 -0.28477 -0.26700 -0.26174 -0.25051 -0.23446 -0.22655 -0.21824 -0.11255 -0.08394 -0.04009 -0.03145 -0.02790 0.03468 0.05025 0.09075 0.09480 0.10042 0.11127 0.12103 0.13053 0.13521 0.14498 0.14551 0.15145 0.16362 0.16658 0.17990 0.18824 0.19452 0.20385 0.21470 0.21695 0.21835 0.23492 0.24592 0.24966 0.25588 0.26148 0.26836 0.28387 0.28722 0.30289 0.30547 0.30759 0.31895 0.32401 0.33617 0.33723 0.34211 0.34882 0.35556 0.36632 0.37675 0.38006 0.38188 0.39599 0.39891 0.41431 0.41747 0.42955 0.44170 0.44813 0.45779 0.47893 0.48701 0.49625 0.51127 0.51654 0.53424 0.56651 0.59086 0.60539 0.62564 0.62828 0.64959 0.65725 0.67373 0.69380 0.70839 0.71185 0.73060 0.75836 0.78034 0.80811 0.81397 0.83407 0.86378 0.87797 0.89443 0.91260 0.92637 0.95274 0.96630 0.97053 0.98189 1.01321 1.02817 1.05384 1.07717 1.08314 1.10290 1.12107 1.13187 1.13559 1.19161 1.21409 1.22093 1.27143 1.30321 1.32049 1.44220 1.49341 1.67303 1.73362 5.87056 5.90315 5.94885 8.86680 22.23964 22.44280 22.48189 22.52167 22.55242 22.58028 22.59654 22.60927 22.64612 22.66789 22.73153 22.76197 31.54313 41.50273 41.54668 217.77888 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O N C C C C C C C C C C C C H H H H H H H H H H 0.015646 -0.285202 -0.223135 -0.007799 0.429668 -0.061056 -0.341295 0.352709 -0.348218 -0.292474 -0.478484 -0.237237 0.171483 -0.219825 -0.256457 -0.663843 0.257514 0.268324 0.283798 0.235805 0.237896 0.237134 0.225760 0.220392 0.227279 0.251618 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 Cl O O N C C C C C C C C C C C C 0.015646 -0.285202 -0.223135 -0.007799 0.429668 -0.061056 -0.341295 0.352709 -0.090704 -0.024150 -0.194686 -0.001432 0.171483 0.018071 0.206437 0.035446 0.00000 2.55392060e-01 -2.89438903e-01 -1.37555913e-01 2.52882723e+02 -9.99210999e-01 1.60371370e+02 3.49405444e+00 1.96657548e+00 7.06696785e+01 -6.5942 -0.0008 0.0017 0.0024 2.6875 4.5681 25.3862 47.4708 63.1169 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2944 47.4457 63.1154 92.4056 110.4548 139.6500 208.2159 217.0317 219.9370 244.3852 287.4413 305.7832 351.2538 397.1294 419.0555 425.4953 481.6556 519.6256 544.6091 572.7004 586.0042 633.4484 660.8169 730.1535 733.3142 779.2654 793.3963 797.2028 805.2055 817.9722 888.8139 890.7993 943.9848 964.5164 976.0662 1001.7425 1014.6561 1024.6579 1094.1757 1103.6454 1126.4359 1154.3541 1164.6137 1201.6656 1223.3257 1273.4079 1279.9832 1313.8851 1354.8394 1362.2488 1374.4686 1391.8478 1407.2178 1448.0245 1456.7477 1464.0351 1473.1067 1484.1003 1549.9396 1572.5059 1617.7591 1629.0492 2993.7726 3032.1204 3088.7294 3095.0823 3120.9080 3138.7604 3153.3292 3167.3169 3169.2056 3177.7397 4.4871 4.0021 5.7540 4.3799 4.3413 3.3520 6.6702 1.3928 5.7109 4.9224 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