Gaussian 09 GINC-KIMIK2072 CBGUSER 000275607 EM64L-G09RevD.01 20-Mar-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 213.57619999999991 0 1 AuxInfo=1/0/N:15,12,13,9,11,5,14,7,6,8,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.2,8.3,10.3,11.3,13.1,14.1/rA:25ClOO1N1CCC3C3C3C3C3C3C3C2CHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s7;s2s3s6;s8;s9;s11s12;s4s6;s2;s5;s5;s6;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15240.inp" -scrdir="/scratch/" chk=000275607.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 000275607 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 35 16 16 14 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 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 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 (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 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 9 9 11 11 12 12 13 15 15 15 8 10 15 10 14 6 7 16 17 10 14 18 8 9 11 12 19 13 20 13 21 22 23 24 25 1.7279 1.3711 1.4554 1.2037 1.1544 1.5438 1.5005 1.114 1.1136 1.5301 1.4585 1.1341 1.4029 1.4038 1.3962 1.3974 1.0911 1.3976 1.0903 1.3993 1.0902 1.0897 1.0948 1.0945 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 6 7 7 16 5 5 5 10 10 14 5 5 8 1 1 7 7 7 12 2 2 3 8 8 13 9 9 13 11 11 12 2 2 2 23 23 24 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 15 15 15 15 7 16 17 16 17 17 10 14 18 14 18 18 8 9 9 7 11 11 12 19 19 3 6 6 13 20 20 13 21 21 12 22 22 23 24 25 24 25 25 116.9187 111.3961 109.5721 109.6536 110.5384 111.0896 104.3584 109.2765 111.3865 109.4056 109.3814 108.6717 108.6733 121.5244 120.5111 117.9644 119.5574 118.2572 122.185 120.5532 119.7306 119.7152 123.41 107.4819 129.0964 118.8807 120.4412 120.678 120.3831 119.7164 119.9002 120.0317 119.8447 120.1234 110.1156 108.9453 102.4347 110.9771 112.0639 111.9471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 4 4 14 14 6 6 9 9 -1 -2 179.1944 estimate D2E/DX2|estimate D2E/DX2 179.4357 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 15 15 10 10 10 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 5 5 14 14 18 18 5 5 9 9 5 5 8 8 1 1 7 7 7 7 19 19 8 8 20 20 9 9 21 21 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 6 23 24 25 10 14 18 10 14 18 10 14 18 8 9 8 9 8 9 2 3 2 3 2 3 1 11 1 11 12 19 12 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 -2.248 178.8971 51.8819 -70.0429 171.2496 -172.0655 66.9685 -53.198 -49.4353 -170.4013 69.4322 64.5468 -56.4192 -176.5857 80.1768 -99.9405 -41.8966 137.9862 -157.2574 22.6254 141.8882 -36.8801 -95.9334 85.2983 22.5655 -156.2028 -0.879 179.3623 179.2354 -0.5234 -179.4844 0.8868 0.4025 -179.2263 -179.4811 0.4328 0.2806 -179.8055 -0.0509 -179.8714 179.578 -0.2426 0.0897 179.9479 -179.824 0.0343 -0.202 179.9401 179.6182 -0.2397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5927 LenP2D= 19716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.49D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00113 0.00251 0.00757 0.01524 0.02055 0.02066 0.02083 0.02104 0.02108 0.02114 0.02120 0.02130 0.02201 0.04003 0.04171 0.04894 0.05151 0.05299 0.07600 0.07841 0.09043 0.09658 0.10198 0.10556 0.12931 0.13727 0.15871 0.15983 0.16000 0.16005 0.16028 0.16107 0.16785 0.18601 0.21982 0.22279 0.22570 0.22934 0.24136 0.25003 0.25069 0.25374 0.26780 0.27149 0.28561 0.29968 0.30665 0.32115 0.32215 0.32719 0.34169 0.34279 0.34465 0.34697 0.34772 0.34825 0.34931 0.37612 0.38480 0.41691 0.42755 0.45242 0.45794 0.46024 0.48983 0.50326 0.93966 1.24482 RFO step: Lambda=-1.19122105D-08. 1 2 0.00094468 0.00000096 0.00000091 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.47492 2.61817 2.80996 2.35834 2.25410 2.95319 2.86704 2.08672 2.08319 2.92078 2.79045 2.09258 2.67546 2.68369 2.65809 2.66719 2.07112 2.67123 2.06662 2.67031 2.06872 2.06914 2.08347 2.08332 2.07501 2.02453 1.96365 1.86515 1.89641 1.93355 1.93016 1.87138 1.92998 1.95368 1.91193 1.91390 1.86989 1.88196 2.14152 2.10779 2.03383 2.08208 2.05020 2.15090 2.12295 2.06758 2.09264 2.17300 1.91762 2.19250 2.07224 2.09883 2.11212 2.09419 2.09193 2.09706 2.09225 2.08637 2.10457 1.92052 1.91832 1.82561 1.91190 1.94423 1.94182 3.12130 3.15492 -0.03876 3.11476 1.04315 -1.06380 3.13325 -3.03772 1.10588 -0.98071 -0.91186 -3.05144 1.14515 1.10221 -1.03737 -3.12396 1.35964 -1.77226 -0.72690 2.42439 -2.79936 0.35193 2.89729 -0.23221 -1.22327 1.93043 0.81471 -2.31479 0.00634 -3.13827 3.13863 -0.00598 3.13564 -0.00025 0.00317 -3.13273 -3.14006 0.00172 0.00450 -3.13690 0.00097 -3.13868 3.13678 -0.00287 -0.00003 3.14049 3.14137 -0.00129 -0.00260 3.14008 3.13704 -0.00347 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00000 0.00000 0.00003 0.00002 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 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 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00003 0.00005 -0.00004 0.00003 -0.00015 -0.00001 0.00002 0.00002 0.00016 0.00006 -0.00005 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00005 0.00005 0.00004 0.00000 -0.00004 -0.00010 0.00003 0.00002 0.00014 -0.00022 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00009 -0.00006 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00004 -0.00005 0.00000 0.00003 0.00001 -0.00004 0.00013 -0.00008 -0.00004 -0.00007 -0.00087 -0.00091 -0.00084 -0.00037 -0.00013 -0.00027 -0.00032 -0.00007 -0.00021 -0.00038 -0.00014 -0.00028 -0.00011 -0.00005 -0.00020 -0.00014 -0.00006 0.00000 -0.00132 -0.00134 -0.00142 -0.00144 -0.00150 -0.00152 0.00000 0.00005 -0.00006 0.00000 -0.00003 -0.00003 0.00002 0.00003 0.00004 0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00006 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00009 0.00000 0.00006 0.00000 0.00006 0.00007 -0.00005 -0.00001 -0.00008 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00005 -0.00002 0.00002 0.00002 0.00003 0.00001 -0.00005 0.00008 -0.00006 -0.00011 -0.00026 -0.00023 -0.00025 0.00009 0.00011 0.00012 -0.00002 0.00000 0.00001 0.00006 0.00009 0.00010 -0.00023 -0.00021 -0.00017 -0.00016 -0.00018 -0.00017 0.00018 0.00014 0.00023 0.00018 0.00010 0.00005 -0.00003 0.00004 -0.00004 0.00003 0.00001 -0.00004 0.00002 -0.00003 0.00002 0.00003 -0.00005 -0.00004 -0.00005 -0.00003 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00003 0.00004 0.00001 0.00003 -0.00003 -0.00002 0.00005 -0.00003 0.00002 -0.00022 0.00005 0.00001 0.00000 0.00016 0.00008 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00004 0.00006 0.00008 -0.00010 -0.00004 -0.00004 0.00002 0.00009 0.00021 -0.00026 0.00000 -0.00006 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00007 -0.00006 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00007 0.00003 0.00005 0.00003 -0.00003 0.00009 0.00000 -0.00011 -0.00018 -0.00114 -0.00115 -0.00109 -0.00029 -0.00002 -0.00015 -0.00034 -0.00008 -0.00020 -0.00032 -0.00006 -0.00018 -0.00034 -0.00027 -0.00037 -0.00030 -0.00024 -0.00017 -0.00114 -0.00121 -0.00119 -0.00127 -0.00140 -0.00147 -0.00003 0.00009 -0.00010 0.00002 -0.00002 -0.00007 0.00004 0.00000 0.00006 0.00005 -0.00005 -0.00007 -0.00008 -0.00004 -0.00003 0.00001 0.00002 0.00000 0.00003 0.00001 0.00004 0.00006 0.00001 0.00003 3.47489 2.61815 2.81001 2.35831 2.25412 2.95297 2.86710 2.08673 2.08319 2.92094 2.79053 2.09256 2.67544 2.68370 2.65811 2.66718 2.07112 2.67122 2.06663 2.67033 2.06872 2.06914 2.08346 2.08332 2.07501 2.02454 1.96369 1.86520 1.89648 1.93345 1.93012 1.87134 1.93000 1.95376 1.91214 1.91363 1.86989 1.88190 2.14151 2.10779 2.03385 2.08208 2.05022 2.15088 2.12295 2.06757 2.09265 2.17307 1.91757 2.19248 2.07225 2.09881 2.11213 2.09418 2.09195 2.09706 2.09225 2.08637 2.10456 1.92051 1.91824 1.82564 1.91195 1.94426 1.94179 3.12139 3.15491 -0.03887 3.11459 1.04201 -1.06494 3.13216 -3.03800 1.10586 -0.98086 -0.91220 -3.05152 1.14495 1.10189 -1.03743 -3.12414 1.35930 -1.77253 -0.72727 2.42409 -2.79960 0.35176 2.89615 -0.23341 -1.22446 1.92916 0.81331 -2.31626 0.00631 -3.13818 3.13853 -0.00596 3.13562 -0.00032 0.00321 -3.13273 -3.13999 0.00178 0.00445 -3.13697 0.00089 -3.13872 3.13675 -0.00286 -0.00001 3.14049 3.14141 -0.00128 -0.00256 3.14014 3.13705 -0.00344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.005104 0.000945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.167508e-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 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 9 9 11 11 12 12 13 15 15 15 8 10 15 10 14 6 7 16 17 10 14 18 8 9 11 12 19 13 20 13 21 22 23 24 25 1.8388 1.3855 1.487 1.248 1.1928 1.5628 1.5172 1.1042 1.1024 1.5456 1.4766 1.1073 1.4158 1.4201 1.4066 1.4114 1.096 1.4136 1.0936 1.4131 1.0947 1.0949 1.1025 1.1024 1.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 6 7 7 16 5 5 5 10 10 14 5 5 8 1 1 7 7 7 12 2 2 3 8 8 13 9 9 13 11 11 12 2 2 2 23 23 24 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 15 15 15 15 7 16 17 16 17 17 10 14 18 14 18 18 8 9 9 7 11 11 12 19 19 3 6 6 13 20 20 13 21 21 12 22 22 23 24 25 24 25 25 115.9969 112.5088 106.865 108.6562 110.7842 110.59 107.2223 110.5796 111.9374 109.5454 109.6581 107.137 107.8282 122.7 120.7677 116.5301 119.2944 117.4679 123.2374 121.6359 118.4638 119.8994 124.5037 109.8716 125.6208 118.7305 120.254 121.0155 119.9881 119.8589 120.1529 119.8771 119.5399 120.583 110.0375 109.9114 104.5997 109.5439 111.3961 111.258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 4 14 6 9 -1 178.8376 -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 15 15 10 10 10 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 5 5 14 14 18 18 5 5 9 9 5 5 8 8 1 1 7 7 7 7 19 19 8 8 20 20 9 9 21 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 10 10 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 6 23 24 25 10 14 18 10 14 18 10 14 18 8 9 8 9 8 9 2 3 2 3 2 3 1 11 1 11 12 19 12 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 -2.221 178.4627 59.7681 -60.951 179.5219 -174.0485 63.3625 -56.1904 -52.2457 -174.8347 65.6124 63.152 -59.437 -178.9899 77.9017 -101.5429 -41.6482 138.9072 -160.3915 20.1639 166.0025 -13.3044 -70.0879 110.6052 46.6793 -132.6275 0.3635 -179.8094 179.8301 -0.3429 179.6591 -0.0144 0.1815 -179.492 -179.9121 0.0988 0.2578 -179.7313 0.0553 -179.8333 179.7242 -0.1644 -0.0016 179.937 179.9874 -0.074 -0.149 179.9131 179.7394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.57619999999991 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2.059100 3.821764 5.412856 5.794026 4.456761 6.987032 7.467469 7.947118 3.308775 8.724874 9.142938 9.493187 4.817424 1.098046 5.813969 6.093636 4.450675 7.898173 9.227720 9.931324 10.499562 1.817847 1.816286 0.000000 0.9103120 0.3102605 0.2611909 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5892 LenP2D= 19532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.20D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1089.20375214810 -1089.12738861898 0.076363529117 -1089.38472104963 -0.257332430655 -1089.33628931877 0.048431730865 -1089.47019518925 -0.133905870481 -1089.49361637979 -0.023421190536 -1089.49467659046 -0.001060210673 -1089.49494329924 -0.000266708777 -1089.49497479743 -0.000031498193 -1089.49497771492 -0.000002917488 -1089.49492832374 0.000049391181 -1089.49492850545 -0.000000181719 -1089.49492846511 0.000000040341 -1089.49492856893 -0.000000103817 -1089.49492858279 -0.000000013861 -1089.49492858321 -0.000000000416 -1089.49492858326 -0.000000000048 -1089.49492858323 0.000000000029 -1089.49492858326 -0.000000000038 -1089.49492858 19 1.085998544187e+03 -4.627595885254e+03 1.418852922900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.63860354e-01 -1.03458018e+00 1.84933757e-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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.020881805 -0.043303487 -0.002709275 -0.007494047 -0.005273944 -0.015623205 0.021293387 0.022413887 0.061113624 0.000021174 0.078164587 -0.039076261 0.000921534 0.001370901 0.019493155 -0.004758898 -0.014243564 -0.004254864 0.004270645 0.002921709 0.006540185 -0.015389210 0.025248839 0.000090684 0.000678375 0.005365811 0.001430299 -0.022038876 -0.017571177 -0.052130679 -0.005419124 -0.005001621 -0.003364108 -0.005698660 0.011384836 0.000210646 -0.009586912 0.001514331 -0.002990590 -0.000848096 -0.069129494 0.032196290 0.003750694 -0.005336395 -0.005153790 0.001090270 0.001997756 -0.006513477 -0.001050978 -0.002150662 -0.006412512 0.006888083 0.011621373 0.011324463 0.002301831 0.001574957 0.001573198 -0.000675248 -0.002460816 -0.000820815 -0.001660841 0.002849597 0.000083389 -0.003433429 -0.000105628 -0.001217140 0.003220539 -0.001994248 0.004416274 0.006272257 0.002059604 0.001101333 0.006463726 -0.001917151 0.000693175 0.078164587 0.018929780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.51079531730 -1089.51081140608 -0.000016088782 -1089.51081132500 0.000000081086 -1089.51081144922 -0.000000124226 -1089.51081147387 -0.000000024648 -1089.51081147852 -0.000000004648 -1089.51081147875 -0.000000000230 -1089.51081147875 -0.000000000006 -1089.51081147878 -0.000000000023 -1089.51081148 9 1.085104081171e+03 -4.588786710726e+03 1.400068894210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 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 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 -100.715735 -18.830823 -18.786939 -14.022885 -10.056201 -9.978364 -9.976943 -9.965974 -9.958336 -9.943114 -9.932877 -9.930342 -9.927313 -9.925762 -9.923296 -9.194738 -7.020179 -7.006965 -7.006602 -1.034343 -0.957155 -0.846321 -0.823658 -0.772384 -0.767227 -0.712661 -0.682058 -0.672312 -0.623016 -0.566140 -0.547348 -0.541292 -0.498291 -0.483428 -0.468680 -0.440130 -0.435541 -0.427273 -0.421603 -0.400600 -0.400175 -0.393952 -0.379247 -0.366769 -0.355040 -0.350988 -0.331389 -0.327373 -0.324165 -0.307572 -0.306266 -0.300469 -0.297736 -0.281213 -0.279258 -0.252441 -0.243042 -0.231846 -0.074635 -0.059586 -0.056438 -0.029567 -0.020060 -0.014474 0.024041 0.069223 0.077643 0.087495 0.098951 0.110308 0.120217 0.126566 0.129995 0.139316 0.144216 0.152859 0.158517 0.162020 0.173152 0.175478 0.191454 0.208543 0.219168 0.228437 0.231944 0.243144 0.247821 0.259654 0.262663 0.271815 0.291247 0.297824 0.307725 0.328269 0.328656 0.332391 0.334708 0.350964 0.351804 0.356910 0.371608 0.378310 0.387811 0.396197 0.404545 0.410599 0.421312 0.426580 0.456622 0.462819 0.467646 0.491727 0.509545 0.518721 0.526314 0.535522 0.541193 0.548108 0.591485 0.600892 0.614701 0.635391 0.661564 0.666975 0.674124 0.689974 0.711311 0.720158 0.729332 0.746611 0.767479 0.797655 0.817884 0.832070 0.834581 0.882646 0.893284 0.902087 0.919177 0.960810 0.978962 1.010872 1.026332 1.031003 1.059628 1.073360 1.089121 1.112218 1.141237 1.159741 1.185501 1.197820 1.273368 1.306476 1.346300 1.410879 1.463263 1.627587 1.695176 5.877677 5.901187 5.928672 8.831805 22.277927 22.374042 22.489258 22.507749 22.534523 22.554233 22.615273 22.641574 22.651841 22.661083 22.761910 31.484650 41.479669 41.515701 217.736833 137.016864 29.115764 29.116884 22.047781 15.956998 15.955321 15.956242 15.958357 15.948965 15.954970 15.956389 15.954608 15.956051 15.954729 15.955768 21.398166 20.479600 20.497232 20.497294 2.497063 2.827178 2.172468 1.873127 2.201929 1.688741 1.616449 1.876732 1.761612 1.578024 1.469370 1.588801 1.819549 1.537291 1.132486 1.303771 1.324900 1.884161 1.348132 1.614784 1.559858 1.331823 1.543156 1.431159 1.532805 1.261462 1.275306 1.713304 1.793935 1.599246 1.947238 1.654588 1.633851 1.649621 2.347856 2.289149 2.301819 1.288603 1.602710 2.285498 1.500199 1.493411 2.664097 1.824841 1.884074 2.016458 1.698821 1.653120 1.298916 1.333666 1.284039 1.167890 1.251494 1.464011 1.976392 1.551455 1.107997 1.164281 1.269537 1.606229 1.558377 1.370558 1.600637 1.124589 1.370063 1.246172 1.352040 1.526703 1.803713 1.608714 1.529803 1.601541 1.429660 1.866803 1.710169 1.734300 1.701569 1.821881 1.632198 1.810942 1.659131 1.404430 2.150002 1.679897 1.854956 1.823017 1.698981 2.042821 1.923040 2.128047 2.064515 2.044772 2.546602 2.038793 2.053483 2.229114 2.328388 1.830135 2.139190 2.238321 3.096876 1.898814 2.281788 2.313293 2.284498 2.701974 2.785955 2.849740 2.505786 2.691232 2.564378 2.627825 2.868947 3.191028 3.553114 2.680853 3.082312 2.905960 2.981969 2.949441 2.907234 3.104102 3.162175 2.768781 2.567012 2.798379 3.112964 2.764841 2.755591 2.816087 2.790160 3.380385 2.943417 3.034216 3.092176 3.682845 2.875663 3.010260 5.076015 5.376056 16.516952 16.580626 16.511136 34.876334 57.408581 57.405551 57.391681 57.408218 57.408586 57.406535 57.407505 57.387408 57.397133 57.385354 57.383317 80.060633 105.849608 105.841446 561.964257 1.085104081171D+03 PT2678.300S 2018-03-20T06:52:31.000+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 Cl O O N C C C C C C C C C C C H H H H H H H H H H -0.010016 -0.243735 -0.175597 0.024854 -0.642785 -0.193226 0.629841 -0.384646 -0.390103 0.204769 -0.229867 -0.237465 -0.222652 -0.170906 -0.503374 0.255586 0.264254 0.313087 0.251895 0.255139 0.237482 0.239226 0.244383 0.244772 0.239087 0.00000 -9.97836 -9.97694 -9.96597 -9.95834 -9.94311 -9.93288 -9.93034 -9.92731 -9.92576 -9.92330 -9.19474 -7.02018 -7.00697 -7.00660 -1.03434 -0.95716 -0.84632 -0.82366 -0.77238 -0.76723 -0.71266 -0.68206 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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 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 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 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 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 0.74383 1.22402 0.97472 1.01005 1.08695 0.93272 1.79985 1.78525 1.80241 0.22754 0.22873 0.22776 0.88582 0.69979 0.91424 0.91103 0.63921 0.97654 1.13242 0.85926 0.95474 0.88887 1.01031 1.22678 1.17577 0.19190 0.43906 0.37025 1.13255 0.85913 0.97970 0.85490 1.26670 1.03823 1.06713 0.40533 0.37851 0.22696 1.16046 0.82959 0.95498 0.75809 0.81586 0.99529 0.89235 0.22094 0.18091 0.19988 1.17425 0.81415 0.72061 0.71572 0.84384 0.96606 0.86893 0.06060 0.32683 0.12021 1.17427 0.81399 0.72909 0.62455 0.87150 0.88498 0.89949 0.04366 0.09246 0.06857 1.17437 0.81394 0.75414 0.37075 0.88987 0.90068 0.79863 -0.11693 -0.31636 0.12029 1.17451 0.81378 0.74277 0.74640 0.91116 0.76021 0.85623 0.09180 -0.00697 0.23518 1.17441 0.81402 0.75553 0.55514 0.90824 0.91515 0.78364 0.10256 0.14083 0.23701 1.17464 0.81397 0.80391 0.25473 0.86863 0.73460 0.82921 0.05997 0.17526 0.05606 1.17438 0.81407 0.75444 0.51953 0.88711 0.93736 0.79236 0.03561 0.10214 0.21162 1.17441 0.81415 0.75595 0.52029 0.89753 0.93411 0.77568 0.04111 0.11829 0.19976 1.17442 0.81416 0.75659 0.53767 0.92205 0.90022 0.77959 0.15182 -0.03007 0.21803 1.17464 0.81376 0.78483 0.32490 0.78697 0.89195 0.82920 0.21657 0.12890 0.18887 1.17437 0.81431 0.75286 0.67880 0.68500 0.96766 0.97603 0.06966 0.19079 0.19145 0.50649 0.23127 0.51074 0.23018 0.49925 0.18731 0.51398 0.24036 0.51127 0.23190 0.51464 0.24913 0.51443 0.24758 0.50928 0.24438 0.50941 0.24234 0.51205 0.24512 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 Cl O O N C C C C C C C C C C C H H H H H H H H H H -0.070462 -0.249343 -0.209150 -0.008343 -0.611191 -0.202544 0.610625 -0.325072 -0.386531 0.229006 -0.228609 -0.231283 -0.224478 -0.140591 -0.500926 0.262239 0.259083 0.313441 0.245661 0.256830 0.236230 0.237994 0.246337 0.248248 0.242831 0.00000 -1.42767680e-01 -6.16600903e-01 2.20952183e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3629 -1.5672 0.5616 1.7039 -69.9876 -96.1941 -103.4065 -10.6846 0.1648 7.3332 19.8751 -6.3314 -13.5438 -10.6846 0.1648 7.3332 86.7496 98.4935 -16.0663 13.3133 11.5330 -38.0385 4.8697 26.5799 9.5512 4.0525 -3115.8119 -1224.1207 -452.4427 -63.2389 23.8014 26.5123 89.7678 -21.1649 75.0217 -772.5471 -796.6836 -292.3690 50.1765 18.9004 32.7906 0 -1089.5108115 4.874E-9 1.627E-5 14.7766686,-4.7072218,-10.0694468,-7.9437121,0.1225039,5.452034 C01 [X(C11H10Cl1N1O2)] -0.1427677 -0.6166009 0.2209522 @ -0.000002574 0.000013457 -0.000002889 -0.000012258 0.000003617 -0.000001780 -0.000005705 0.000000319 -0.000005944 0.000001743 0.000009558 -0.000004754 0.000066228 -0.000003671 -0.000030325 -0.000086295 -0.000019051 0.000052365 -0.000023333 -0.000001460 0.000000224 0.000010161 -0.000012349 0.000005998 -0.000002834 -0.000000757 -0.000005979 0.000037370 -0.000002665 0.000010811 -0.000005506 0.000008672 -0.000002064 0.000001094 0.000004705 0.000004110 0.000003781 -0.000003406 0.000000322 0.000012532 0.000004244 -0.000010657 0.000012676 -0.000005037 0.000005231 -0.000008467 0.000001172 0.000000114 -0.000006543 -0.000000109 0.000000760 0.000009081 0.000003888 -0.000009858 0.000002301 -0.000000636 0.000001824 0.000001393 -0.000000211 -0.000000890 0.000000210 -0.000000670 0.000001149 0.000000152 0.000000601 -0.000001182 -0.000003736 0.000000191 -0.000002283 -0.000002437 0.000000135 -0.000003332 0.000000966 -0.000000539 -0.000000970 213.57619999999991 AuxInfo=1/0/N:15,12,13,9,11,5,14,7,6,8,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.2,8.3,10.3,11.3,13.1,14.1/rA:25ClOO1N1CCC3C3C3C3C3C3C3C2CHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s7;s2s3s6;s8;s9;s11s12;s4s6;s2;s5;s5;s6;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000275607 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.57619999999991 0 1 AuxInfo=1/0/N:15,12,13,9,11,5,14,7,6,8,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.2,8.3,10.3,11.3,13.1,14.1/rA:25ClOO1N1CCC3C3C3C3C3C3C3C2CHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s7;s2s3s6;s8;s9;s11s12;s4s6;s2;s5;s5;s6;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16079.inp" -scrdir="/scratch/" chk=000275607-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 000275607 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 35 16 16 14 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 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 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 (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| 0.000174 0.000042 0.154089 0.034293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.002222e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1014.1029328907 178 412 178 58 58 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 25 25 25 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 0 213.57619999999991 AuxInfo=1/0/N:15,12,13,9,11,5,14,7,6,8,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.2,8.3,10.3,11.3,13.1,14.1/rA:25ClOO1N1CCC3C3C3C3C3C3C3C2CHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s7;s2s3s6;s8;s9;s11s12;s4s6;s2;s5;s5;s6;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.084952 0.000000 5.067958 2.331491 0.000000 5.606477 3.793206 4.380094 0.000000 3.152191 3.757832 2.871114 3.549943 0.000000 3.521528 2.400880 2.488612 2.669270 1.562759 0.000000 2.816651 4.936561 4.379677 3.838887 1.517173 2.561127 0.000000 1.838848 5.504199 5.255106 4.772990 2.574325 3.328496 1.415790 0.000000 4.118653 5.899149 5.270713 3.861125 2.554028 3.514956 1.420149 2.411941 0.000000 4.481167 1.385474 1.247978 3.509991 2.555229 1.545609 3.913022 4.675276 4.865807 0.000000 2.783159 6.785760 6.636773 5.574367 3.880291 4.601338 2.483155 1.406602 2.822676 6.022776 0.000000 4.632115 7.111601 6.647544 4.797430 3.860057 4.734197 2.472172 2.793613 1.411415 6.170932 2.446410 0.000000 4.105239 7.498802 7.235491 5.578995 4.379745 5.181067 2.862632 2.426559 2.445929 6.663931 1.413554 1.413069 0.000000 4.601788 2.951945 3.409442 1.192819 2.519310 1.476644 3.063240 3.979800 3.478163 2.470821 4.995015 4.592520 5.248096 0.000000 6.310141 1.486966 2.761785 5.022390 4.980705 3.788167 6.287574 6.879746 7.245837 2.436520 8.199244 8.511634 8.935954 4.303974 0.000000 2.812541 3.893575 2.751653 4.547245 1.104247 2.159368 2.170289 2.792259 3.376328 2.688027 4.160949 4.574443 4.888396 3.435726 4.955196 0.000000 4.209186 4.122987 2.775378 3.598992 1.102376 2.181656 2.166427 3.453714 2.667168 2.804407 4.634283 4.067998 4.873117 2.756540 5.187909 1.776352 0.000000 2.869512 2.532680 3.218129 3.194050 2.196891 1.107346 2.783186 3.059396 3.913734 2.150290 4.279591 4.929202 5.080952 2.099511 3.973608 2.524613 3.095889 0.000000 4.983902 5.890948 5.075365 3.590424 2.739819 3.634885 2.168330 3.406436 1.095989 4.802893 3.918654 2.176114 3.438508 3.372869 7.145266 3.661808 2.416181 4.293047 0.000000 2.888631 7.380749 7.377298 6.446592 4.747646 5.361225 3.464756 2.173611 3.916147 6.726920 1.093610 3.444426 2.187968 5.841326 8.772062 4.873410 5.587824 4.860627 5.012116 0.000000 5.726823 7.917197 7.406267 5.223034 4.728075 5.572083 3.457800 3.888303 2.174629 6.972124 3.439799 1.094720 2.179274 5.227992 9.296760 5.503590 4.749871 5.861325 2.502767 4.353734 0.000000 4.956384 8.529154 8.329056 6.461551 5.474686 6.239782 3.957563 3.419541 3.441882 7.737470 2.173297 2.184052 1.094943 6.231773 9.979894 5.963075 5.948030 6.086897 4.348018 2.516945 2.520053 0.000000 6.212190 2.133089 2.731063 5.824322 5.118976 4.153486 6.481667 6.987379 7.555556 2.726823 8.349411 8.836180 9.188581 4.963484 1.102523 4.853020 5.358606 4.282409 7.514268 8.865235 9.679276 10.245555 0.000000 7.025001 2.131439 2.771320 5.012798 5.234763 4.139255 6.604282 7.383217 7.409057 2.733332 8.707136 8.728260 9.310561 4.441749 1.102446 5.310262 5.212487 4.572801 7.144387 9.377554 9.423324 10.368097 1.801158 0.000000 6.815608 2.059100 3.821764 5.412856 5.794026 4.456760 6.987032 7.467469 7.947119 3.308775 8.724874 9.142938 9.493188 4.817424 1.098047 5.813969 6.093636 4.450674 7.898174 9.227720 9.931324 10.499561 1.817847 1.816286 0.000000 C11H10ClNO2 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 0 213.57619999999991 AuxInfo=1/0/N:15,12,13,9,11,5,14,7,6,8,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.2,8.3,10.3,11.3,13.1,14.1/rA:25ClOO1N1CCC3C3C3C3C3C3C3C2CHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s7;s2s3s6;s8;s9;s11s12;s4s6;s2;s5;s5;s6;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9103121 0.3102605 0.2611909 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= 6555 NPrTT= 33240 LenC2= 5892 LenP2D= 19532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.20D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1089.23316672145 -1089.09321160445 0.139955117000 -1089.39058776614 -0.297376161690 -1089.32526599518 0.065321770964 -1089.48153169350 -0.156265698325 -1089.50859050377 -0.027058810269 -1089.51038899731 -0.001798493542 -1089.51074209954 -0.000353102224 -1089.51081467297 -0.000072573434 -1089.51082001544 -0.000005342465 -1089.51080832250 0.000011692939 -1089.51080845113 -0.000000128629 -1089.51080847371 -0.000000022586 -1089.51080854686 -0.000000073151 -1089.51080858294 -0.000000036073 -1089.51080858415 -0.000000001213 -1089.51080858427 -0.000000000123 -1089.51080858427 0.000000000008 -1089.51080858426 0.000000000006 -1089.51080858 19 1.085104031119e+03 -4.588786623115e+03 1.400068850521e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781517. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.92D-15 1.28D-09 XBig12= 2.43D+02 6.39D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 1.15D+02 3.55D+00. 75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 1.15D+00 1.15D-01. 75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 1.34D-03 7.67D-03. 61 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 1.73D-07 4.97D-05. 10 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 1.13D-11 2.87D-07. 3 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 1.61D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 374 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.464 -16.238 137.862 -8.664 -5.256 92.275 252.736 -35.151 283.571 -29.286 -13.337 182.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1112.300S 2018-03-20T06:57:27.000+01:00 -100.71573 -18.83083 -18.78694 -14.02290 -10.05620 -9.97836 -9.97694 -9.96598 -9.95835 -9.94311 -9.93287 -9.93034 -9.92732 -9.92576 -9.92330 -9.19474 -7.02018 -7.00696 -7.00660 -1.03434 -0.95716 -0.84633 -0.82366 -0.77238 -0.76723 -0.71266 -0.68206 -0.67231 -0.62301 -0.56614 -0.54735 -0.54129 -0.49829 -0.48343 -0.46868 -0.44013 -0.43554 -0.42727 -0.42160 -0.40060 -0.40017 -0.39395 -0.37925 -0.36677 -0.35504 -0.35099 -0.33139 -0.32737 -0.32416 -0.30758 -0.30627 -0.30048 -0.29774 -0.28121 -0.27926 -0.25244 -0.24304 -0.23185 -0.07463 -0.05959 -0.05643 -0.02956 -0.02008 -0.01447 0.02404 0.06922 0.07764 0.08747 0.09895 0.11031 0.12022 0.12657 0.12999 0.13932 0.14422 0.15288 0.15853 0.16202 0.17316 0.17547 0.19146 0.20855 0.21917 0.22844 0.23195 0.24314 0.24782 0.25967 0.26268 0.27181 0.29122 0.29785 0.30774 0.32827 0.32864 0.33241 0.33471 0.35096 0.35181 0.35689 0.37165 0.37832 0.38777 0.39619 0.40455 0.41060 0.42130 0.42655 0.45660 0.46281 0.46765 0.49172 0.50952 0.51872 0.52629 0.53550 0.54119 0.54810 0.59152 0.60091 0.61470 0.63539 0.66157 0.66695 0.67413 0.69000 0.71135 0.72011 0.72930 0.74659 0.76751 0.79767 0.81787 0.83207 0.83467 0.88264 0.89328 0.90209 0.91918 0.96078 0.97897 1.01091 1.02632 1.03100 1.05962 1.07335 1.08911 1.11223 1.14123 1.15973 1.18550 1.19781 1.27337 1.30648 1.34630 1.41087 1.46325 1.62757 1.69518 5.87765 5.90118 5.92866 8.83180 22.27793 22.37404 22.48925 22.50775 22.53452 22.55423 22.61527 22.64157 22.65184 22.66108 22.76191 31.48463 41.47967 41.51570 217.73684 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 Cl O O N C C C C C C C C C C C H H H H H H H H H H -0.070481 -0.249363 -0.209141 -0.008300 -0.611103 -0.202421 0.610495 -0.325091 -0.386418 0.228980 -0.228617 -0.231264 -0.224492 -0.140702 -0.500904 0.262197 0.259070 0.313404 0.245661 0.256838 0.236221 0.238004 0.246356 0.248257 0.242815 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 Cl O O N C C C C C C C C C C C -0.070481 -0.249363 -0.209141 -0.008300 -0.089836 0.110984 0.610495 -0.325091 -0.140757 0.228980 0.028221 0.004956 0.013511 -0.140702 0.236524 0.00000 8.84089505e-02 6.48245785e-01 1.45596740e-01 1.64463710e+02 -1.62377246e+01 1.37862124e+02 -8.66447412e+00 -5.25592418e+00 9.22752036e+01 -8.0593 -0.0006 0.0002 0.0012 5.9860 8.2348 15.8879 28.7282 40.3439 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6202 28.6825 40.3049 64.1489 98.1424 107.5348 136.0864 150.5625 177.9620 220.4725 241.0218 266.3495 285.9171 353.3150 388.8200 421.9416 434.1476 446.8370 508.6805 561.8886 572.9700 630.7180 661.4136 720.2679 733.2127 759.1536 804.4263 823.3363 869.4357 881.9682 940.8052 951.2547 989.5252 1000.9312 1019.0627 1038.9545 1055.5341 1114.5363 1116.6036 1142.2217 1152.6472 1172.6000 1181.7903 1217.8737 1257.9506 1273.2172 1301.4172 1332.2522 1376.2859 1423.6008 1427.6043 1455.5761 1460.3097 1461.8905 1467.8038 1576.0925 1609.0812 1649.7730 2196.4687 3009.8772 3010.9821 3028.7924 3094.2988 3115.2866 3134.4864 3146.2242 3160.0894 3163.4702 3177.4702 7.3173 6.8421 6.8913 5.6391 1.9437 1.6883 5.0743 5.2695 6.3637 6.6879 4.8788 4.4217 4.4550 4.6730 6.0828 4.2752 7.0740 3.5284 4.6525 6.0848 3.8574 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