Gaussian 09 GINC-KIMIK2026 CBGUSER 000229096 EM64L-G09RevD.01 6-Jan-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 293.08329999999984 0 1 AuxInfo=1/0/N:20,13,9,11,10,12,14,16,15,17,6,7,18,19,5,8,1,2,4,3/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:35ClClO1NCC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s4s5;s6;s7;s6;s7;s4;s9;s10;s11;s12;s1s14s16;s2s15s17;s13;s5;s9;s10;s11;s12;s4;s13;s13;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9198.inp" -scrdir="/scratch/" chk=000229096.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 000229096 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 4 5 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 20 20 18 19 8 8 13 26 6 7 8 21 9 11 10 12 14 22 15 23 16 24 17 25 20 27 28 18 29 19 30 18 31 19 32 33 34 35 1.7264 1.7262 1.2217 1.3911 1.4863 1.0129 1.5158 1.5156 1.5396 1.1243 1.4045 1.4035 1.4042 1.4037 1.3971 1.0889 1.3972 1.0889 1.3962 1.0971 1.396 1.0969 1.5257 1.1133 1.119 1.3964 1.0895 1.3964 1.0896 1.3966 1.0902 1.3969 1.0903 1.0984 1.0953 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 8 13 6 6 6 7 7 8 5 5 9 5 5 10 3 3 4 6 6 14 7 7 15 6 6 16 7 7 17 4 4 4 20 20 27 9 9 18 10 10 19 11 11 18 12 12 19 1 1 14 2 2 15 13 13 13 33 33 34 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 26 26 7 8 21 8 21 21 9 11 11 10 12 12 4 5 5 14 22 22 15 23 23 16 24 24 17 25 25 20 27 28 27 28 28 18 29 29 19 30 30 18 31 31 19 32 32 14 16 16 15 17 17 33 34 35 34 35 35 120.9099 121.9837 116.2924 110.0696 111.1603 107.9127 110.4933 108.2197 108.8931 118.785 121.415 119.7905 118.9623 121.2054 119.824 121.1165 123.8693 114.9953 120.3715 120.42 119.2077 120.344 120.4313 119.2234 120.3795 119.8324 119.7843 120.3695 119.7919 119.8363 111.3332 108.2591 108.9035 110.8129 110.3771 107.0233 118.7186 120.6589 120.6225 118.7297 120.6511 120.6191 118.7717 120.5422 120.6861 118.7608 120.5616 120.6775 118.9658 119.0664 121.9677 118.9715 119.0572 121.9714 111.558 112.5122 110.7534 107.4515 106.9897 107.3049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 13 13 26 26 8 8 8 26 26 26 7 7 8 8 21 21 6 6 8 8 21 21 6 6 7 7 21 21 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 4 4 4 27 27 27 28 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 8 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 3 5 3 5 20 27 28 20 27 28 9 11 9 11 9 11 10 12 10 12 10 12 3 4 3 4 3 4 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 18 29 18 29 19 30 19 30 18 31 18 31 19 32 19 32 33 34 35 33 34 35 33 34 35 1 16 1 16 2 17 2 17 1 14 1 14 2 15 2 15 5.0175 -176.5074 174.3006 -7.2242 112.4712 -125.4874 -9.4576 -57.3961 64.6453 -179.3249 -98.9691 79.9087 138.2726 -42.8496 18.9306 -162.1916 100.0461 -78.8974 -136.8043 44.2523 -17.6638 163.3928 58.7291 -119.6987 -63.7847 117.7875 177.4837 -0.9441 179.0864 -0.5801 0.1899 -179.4766 -179.1447 1.5698 -0.278 -179.5635 -179.2066 0.3784 -0.2482 179.3368 179.2584 -1.3002 0.324 179.7654 -0.0252 -179.9331 179.6453 -0.2626 0.0387 179.9002 -179.5513 0.3103 0.1981 -179.8278 179.484 -0.5419 -0.1873 179.8885 -179.6285 0.4473 -59.8132 61.0372 -178.8708 179.6361 -59.5135 60.5785 61.2573 -177.8922 -57.8002 179.9226 -0.0548 -0.1695 179.8531 -179.8793 0.0998 0.2591 -179.7618 179.9913 -0.0313 0.0173 179.9946 179.9534 -0.0257 -0.1225 179.8984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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 35 35 35 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= 12561 NPrTT= 62591 LenC2= 10747 LenP2D= 33988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.96D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00099 0.00241 0.00353 0.00385 0.00762 0.01495 0.01599 0.01652 0.01933 0.02017 0.02062 0.02078 0.02084 0.02113 0.02120 0.02125 0.02130 0.02132 0.02136 0.02136 0.02146 0.02157 0.02205 0.02503 0.03291 0.04214 0.05329 0.05498 0.05654 0.05678 0.06350 0.06666 0.09390 0.12522 0.13438 0.14223 0.15263 0.15849 0.15909 0.15984 0.15995 0.16003 0.16007 0.16020 0.16037 0.16109 0.16150 0.17563 0.18726 0.21523 0.21656 0.21860 0.22047 0.22917 0.23021 0.23543 0.24054 0.24372 0.24989 0.25046 0.25390 0.26043 0.27153 0.29372 0.29829 0.31094 0.31744 0.32200 0.32404 0.32831 0.33211 0.33735 0.33922 0.34008 0.34103 0.34449 0.34786 0.34805 0.34865 0.34933 0.34963 0.35302 0.36050 0.41670 0.41784 0.42072 0.42393 0.45031 0.45146 0.45442 0.45569 0.45673 0.45946 0.46139 0.46253 0.46524 0.48611 0.83355 RFO step: Lambda=-1.31394707D-08. 1 2 3 0.00153510 0.00000112 0.00000000 0.00000058 0.00000002 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.45109 3.45091 2.40072 2.61161 2.78789 1.93040 2.90975 2.90614 2.92845 2.09268 2.68051 2.68018 2.67662 2.68013 2.66859 2.07283 2.67198 2.07314 2.67029 2.06856 2.66677 2.06639 2.91467 2.09230 2.08435 2.65989 2.06693 2.65792 2.06685 2.65892 2.06716 2.66198 2.06688 2.08561 2.09041 2.08835 2.14193 2.07743 2.06318 1.96195 1.95603 1.86776 1.92037 1.86367 1.88953 2.06811 2.14358 2.07103 2.09113 2.11781 2.07425 2.13815 2.13883 2.00620 2.11744 2.09191 2.07380 2.11527 2.09386 2.07406 2.10751 2.08517 2.09036 2.10733 2.09031 2.08535 1.96353 1.90440 1.85095 1.92798 1.93011 1.88373 2.06851 2.11038 2.10429 2.06761 2.11099 2.10459 2.07791 2.10384 2.10143 2.07611 2.10633 2.10074 2.07780 2.08143 2.12396 2.07831 2.07907 2.12580 1.93018 1.94948 1.92096 1.89087 1.89027 1.88032 0.02440 -3.11477 3.12693 -0.01223 1.97062 -2.16646 -0.14146 -1.13221 1.01389 3.03889 -1.55949 1.54888 2.55003 -0.62478 0.48119 -2.69363 2.07482 -1.06850 -2.01517 1.12469 0.03170 -3.11162 1.12919 -2.01483 -1.06736 2.07180 -3.09808 0.04108 3.11029 -0.02188 0.00051 -3.13166 -3.11279 0.04731 -0.00447 -3.12756 -3.14044 -0.00170 0.00284 3.14159 -3.13941 -0.01934 0.00046 3.12054 0.00204 -3.14006 3.13431 -0.00779 -0.00290 3.13858 3.14151 -0.00020 0.00576 -3.13591 3.12880 -0.01287 -0.00359 3.13762 -3.12372 0.01748 -1.04480 1.06260 -3.13273 3.10556 -1.07022 1.01763 1.02130 3.12871 -1.06662 3.13796 -0.00072 -0.00312 3.14138 -3.14142 -0.00034 0.00029 3.14136 3.14137 -0.00314 -0.00015 3.13853 -3.13856 0.00355 0.00342 -3.13766 -0.00001 0.00000 0.00006 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 -0.00006 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00007 -0.00004 0.00002 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00005 -0.00003 -0.00009 -0.00002 0.00010 0.00003 0.00002 -0.00003 0.00001 0.00002 0.00006 -0.00006 0.00000 -0.00002 -0.00005 0.00007 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00006 0.00009 0.00000 -0.00007 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00008 -0.00019 -0.00027 -0.00091 -0.00093 -0.00089 -0.00072 -0.00074 -0.00070 0.00023 0.00031 0.00020 0.00028 0.00024 0.00032 0.00065 0.00049 0.00058 0.00042 0.00067 0.00051 0.00039 0.00047 0.00043 0.00051 0.00032 0.00041 0.00002 0.00004 -0.00006 -0.00003 -0.00005 -0.00011 0.00003 -0.00003 -0.00011 -0.00011 0.00005 0.00004 0.00017 0.00016 0.00001 0.00000 0.00006 0.00002 0.00003 0.00000 -0.00007 -0.00006 -0.00007 -0.00006 0.00001 0.00001 0.00007 0.00007 -0.00004 -0.00006 -0.00003 -0.00005 0.00016 0.00017 0.00019 0.00022 0.00024 0.00026 0.00024 0.00025 0.00027 -0.00006 -0.00002 -0.00002 0.00001 0.00002 0.00004 0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00004 0.00001 0.00006 0.00003 0.00000 0.00002 0.00009 0.00002 -0.00005 0.00001 0.00008 -0.00001 -0.00004 0.00001 0.00004 -0.00002 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00004 -0.00001 0.00004 0.00003 0.00005 0.00001 -0.00006 0.00004 0.00000 0.00003 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00006 0.00007 -0.00003 -0.00004 0.00003 0.00004 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00007 -0.00012 0.00003 -0.00001 0.00002 0.00003 0.00001 -0.00004 0.00002 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-0.00020 -0.00012 -0.00012 0.00010 0.00038 0.00002 0.00030 -0.00004 0.00002 -0.00004 0.00001 0.00010 -0.00003 0.00010 -0.00003 -0.00001 0.00005 0.00003 0.00009 0.00008 -0.00001 -0.00019 -0.00029 0.00058 0.00062 0.00064 0.00053 0.00057 0.00059 0.00051 0.00055 0.00056 0.00005 -0.00004 -0.00001 -0.00009 -0.00007 0.00001 0.00006 0.00014 -0.00002 0.00006 -0.00008 0.00000 -0.00002 -0.00010 0.00007 -0.00001 3.45103 3.45091 2.40082 2.61161 2.78784 1.93040 2.90985 2.90606 2.92837 2.09272 2.68053 2.68014 2.67661 2.68014 2.66859 2.07282 2.67199 2.07314 2.67032 2.06856 2.66679 2.06641 2.91475 2.09230 2.08431 2.65992 2.06693 2.65792 2.06685 2.65891 2.06716 2.66199 2.06687 2.08560 2.09039 2.08835 2.14191 2.07741 2.06321 1.96185 1.95601 1.86771 1.92044 1.86372 1.88958 2.06809 2.14360 2.07102 2.09118 2.11776 2.07424 2.13811 2.13879 2.00628 2.11743 2.09189 2.07382 2.11527 2.09386 2.07405 2.10752 2.08516 2.09036 2.10733 2.09035 2.08532 1.96355 1.90441 1.85092 1.92801 1.93003 1.88378 2.06854 2.11038 2.10426 2.06762 2.11097 2.10459 2.07793 2.10381 2.10144 2.07611 2.10634 2.10074 2.07779 2.08147 2.12392 2.07831 2.07909 2.12579 1.93012 1.94947 1.92094 1.89094 1.89027 1.88035 0.02470 -3.11482 3.12658 -0.01294 1.96970 -2.16731 -0.14228 -1.13249 1.01368 3.03872 -1.55829 1.54997 2.55124 -0.62369 0.48238 -2.69256 2.07630 -1.06711 -2.01375 1.12603 0.03325 -3.11015 1.13054 -2.01313 -1.06592 2.07360 -3.09677 0.04275 3.11027 -0.02191 0.00061 -3.13157 -3.11273 0.04733 -0.00453 -3.12766 -3.14064 -0.00189 0.00272 3.14147 -3.13931 -0.01895 0.00049 3.12084 0.00200 -3.14004 3.13427 -0.00778 -0.00280 3.13855 -3.14158 -0.00023 0.00575 -3.13586 3.12882 -0.01278 -0.00350 3.13761 -3.12392 0.01720 -1.04422 1.06322 -3.13209 3.10609 -1.06966 1.01822 1.02181 3.12925 -1.06606 3.13801 -0.00076 -0.00313 3.14129 -3.14148 -0.00033 0.00035 3.14151 3.14135 -0.00307 -0.00023 3.13853 -3.13859 0.00345 0.00348 -3.13767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000006 0.006719 0.001535 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.545760e-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 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 4 5 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 20 20 18 19 8 8 13 26 6 7 8 21 9 11 10 12 14 22 15 23 16 24 17 25 20 27 28 18 29 19 30 18 31 19 32 33 34 35 1.8262 1.8261 1.2704 1.382 1.4753 1.0215 1.5398 1.5379 1.5497 1.1074 1.4185 1.4183 1.4164 1.4183 1.4122 1.0969 1.414 1.0971 1.4131 1.0946 1.4112 1.0935 1.5424 1.1072 1.103 1.4076 1.0938 1.4065 1.0937 1.407 1.0939 1.4087 1.0937 1.1037 1.1062 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 8 13 6 6 6 7 7 8 5 5 9 5 5 10 3 3 4 6 6 14 7 7 15 6 6 16 7 7 17 4 4 4 20 20 27 9 9 18 10 10 19 11 11 18 12 12 19 1 1 14 2 2 15 13 13 13 33 33 34 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 26 26 7 8 21 8 21 21 9 11 11 10 12 12 4 5 5 14 22 22 15 23 23 16 24 24 17 25 25 20 27 28 27 28 28 18 29 29 19 30 30 18 31 31 19 32 32 14 16 16 15 17 17 33 34 35 34 35 35 122.7237 119.0282 118.2116 112.4114 112.0723 107.0146 110.0291 106.7802 108.2621 118.4938 122.8183 118.6613 119.8128 121.3415 118.8456 122.5072 122.5457 114.9469 121.3203 119.8574 118.8201 121.196 119.9692 118.8347 120.7514 119.4716 119.7685 120.741 119.7658 119.4818 112.5019 109.1138 106.0514 110.4652 110.5873 107.9301 118.5172 120.9156 120.5672 118.4653 120.9507 120.584 119.0553 120.5414 120.4033 118.9524 120.684 120.3636 119.049 119.2572 121.6937 119.0786 119.1222 121.7992 110.5911 111.6968 110.0628 108.3389 108.3048 107.7346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 13 13 26 26 8 8 8 26 26 26 7 7 8 8 21 21 6 6 8 8 21 21 6 6 7 7 21 21 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 4 4 4 27 27 27 28 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 8 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 3 5 3 5 20 27 28 20 27 28 9 11 9 11 9 11 10 12 10 12 10 12 3 4 3 4 3 4 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 18 29 18 29 19 30 19 30 18 31 18 31 19 32 19 32 33 34 35 33 34 35 33 34 35 1 16 1 16 2 17 2 17 1 14 1 14 2 15 2 1.398 -178.4629 179.16 -0.7009 112.9083 -124.129 -8.1051 -64.8711 58.0916 174.1154 -89.3524 88.7442 146.1058 -35.7975 27.5699 -154.3334 118.8785 -61.2208 -115.4608 64.4399 1.8164 -178.2829 64.6981 -115.4411 -61.1552 118.7056 -177.5068 2.354 178.2066 -1.2537 0.0295 -179.4308 -178.3495 2.7104 -0.2559 -179.196 -179.9341 -0.0972 0.1627 179.9996 -179.8751 -1.1078 0.0266 178.7938 0.117 -179.9122 179.5827 -0.4464 -0.1663 179.8272 -180.005 -0.0115 0.3299 -179.6743 179.2669 -0.7373 -0.2055 179.7724 -178.9762 1.0017 -59.8628 60.8825 -179.4923 177.9354 -61.3194 58.3059 58.5164 179.2617 -61.1131 179.7921 -0.0412 -0.1788 179.9878 -179.9899 -0.0195 0.0166 179.987 179.9873 -0.1797 -0.0084 179.8246 -179.8263 0.2033 0.1958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.08329999999984 AuxInfo=1/0/N:20,13,9,11,10,12,14,16,15,17,6,7,18,19,5,8,1,2,4,3/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:35ClClO1NCC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s4s5;s6;s7;s6;s7;s4;s9;s10;s11;s12;s1s14s16;s2s15s17;s13;s5;s9;s10;s11;s12;s4;s13;s13;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.819328 0.000000 6.820223 6.854685 0.000000 7.679605 7.631972 2.276944 0.000000 6.020005 6.019338 2.441206 2.473004 0.000000 4.504660 6.685082 3.032861 3.536575 1.515755 0.000000 6.683878 4.504019 3.056248 3.512767 1.515614 2.484207 0.000000 6.755824 6.736440 1.221705 1.391150 1.539615 2.520464 2.510255 0.000000 3.989488 7.307661 4.383618 4.448994 2.514068 1.404545 3.382933 3.710216 0.000000 7.322330 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4.518889 4.953644 0.000000 8.925117 9.743387 3.653387 2.114732 4.490281 5.238025 5.623097 3.239286 6.160238 6.328293 5.522286 6.336796 1.107199 7.168369 7.539063 6.619454 7.540452 7.348928 8.055029 2.190660 4.450413 6.334687 6.158202 5.160090 6.159204 2.508999 0.000000 8.745435 8.691222 2.366659 2.071936 4.067798 4.889541 4.902664 2.534309 6.102260 5.803175 4.923618 5.261407 1.102989 7.127701 6.848703 6.137211 6.386022 7.119445 7.080762 2.189048 4.431108 6.444028 5.942606 4.268270 4.945903 2.992342 1.787288 0.000000 2.924761 8.906764 6.551092 6.575338 4.728387 3.460500 5.421704 5.923190 2.185783 5.947373 3.926802 6.022095 7.886199 1.093772 6.932935 3.446964 6.996422 2.177937 7.386426 9.069410 4.692851 2.502992 5.871845 5.021371 6.017650 6.341957 7.987789 8.087093 0.000000 9.549056 2.924671 6.251270 6.208064 4.743833 5.730154 3.459106 5.669378 5.957487 2.187742 6.755124 3.926930 7.347957 7.117679 1.093731 7.803095 3.448624 7.942578 2.177140 7.286726 4.660400 5.472108 2.505656 6.935017 5.020281 6.014131 8.225831 7.660598 7.547567 0.000000 2.926244 9.000562 4.768178 6.088097 4.778023 3.453721 5.480502 5.049251 3.915187 6.754630 2.182727 5.251775 6.906710 3.446030 7.664537 1.093896 6.365939 2.175836 7.472749 8.314733 5.550973 5.012002 7.213406 2.512455 4.468106 6.534994 7.101119 6.494824 4.345678 8.665837 0.000000 8.305371 2.923795 4.831515 6.378301 4.758578 5.206254 3.452974 5.183392 6.054964 3.916800 5.276569 2.182436 7.254054 6.849954 3.446778 6.168623 1.093744 6.881310 2.176743 7.632599 5.577502 6.359664 5.013792 4.989234 2.507570 6.831671 8.229831 6.919720 7.655009 4.346030 6.554669 0.000000 10.424433 7.836125 3.710702 2.781518 4.638027 5.981618 4.930043 3.481286 7.060209 5.262716 6.457774 5.453054 2.189598 8.339986 6.041342 7.830472 6.202520 8.653667 6.454297 1.103656 4.702746 7.061253 5.278316 5.933444 5.592508 3.224429 3.107562 2.528670 9.202245 6.592637 8.375048 6.851621 0.000000 10.577484 8.959719 4.642573 2.807267 4.997652 6.261856 5.625490 4.018563 7.098495 5.804732 6.926169 6.481371 2.205476 8.367111 6.780260 8.217406 7.366335 8.842583 7.482686 1.106195 4.698914 6.943096 5.483006 6.609518 6.682057 2.763314 2.564651 3.117168 9.105038 7.203044 8.861724 8.157171 1.791642 0.000000 11.055427 9.607036 4.607802 3.456221 5.782803 6.925277 6.398913 4.451855 7.977503 6.848181 7.259701 6.945149 2.183952 9.153686 7.748763 8.527642 7.829021 9.375973 8.181909 1.105108 5.785761 8.038554 6.759040 6.701522 6.914235 3.874502 2.520273 2.537942 10.008398 8.305367 8.978577 8.437442 1.790375 1.785967 0.000000 0.2724214 0.1609955 0.1116683 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 62591 LenC2= 10685 LenP2D= 33633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.02D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 229 229 229 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1667.23477625601 -1667.22573279458 0.009043461427 -1667.48924898386 -0.263516189278 -1667.37712450397 0.112124479890 -1667.62023048430 -0.243105980328 -1667.63081575508 -0.010585270776 -1667.63407281110 -0.003257056022 -1667.63431170511 -0.000238894018 -1667.63432524781 -0.000013542694 -1667.63459215328 -0.000266905470 -1667.63459034515 0.000001808127 -1667.63459305095 -0.000002705799 -1667.63459303336 0.000000017590 -1667.63459311278 -0.000000079416 -1667.63459311767 -0.000000004894 -1667.63459311793 -0.000000000259 -1667.63459311790 0.000000000028 -1667.63459311793 -0.000000000032 -1667.63459312 18 1.662270192591e+03 -7.267850737002e+03 2.267135750025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52838748e-01 -1.54759978e+00 1.27694637e+00 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 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034380611 0.031257931 -0.002125467 0.040097649 0.020521352 -0.011866489 -0.009171505 0.003479250 -0.067172894 -0.001350819 -0.005531060 -0.014567351 0.000463265 -0.010040269 0.010844644 0.000852086 -0.005965401 0.003902575 -0.001472695 -0.005081241 0.004385841 0.005617353 -0.012282611 0.066367948 0.001260586 -0.000984504 0.002523778 -0.000566183 -0.000680444 0.002839098 0.003214534 -0.002988646 -0.011991218 -0.006925040 -0.001473351 -0.010100179 -0.009633719 0.003484443 -0.001671230 -0.000249457 0.002535606 0.006845120 0.002751676 0.001983263 0.006551329 -0.000967083 -0.000246093 -0.005536122 -0.000564427 -0.000203377 -0.005757229 0.016290525 -0.014895946 0.001148607 -0.019028145 -0.009840775 0.005766267 0.005171129 -0.003881787 -0.003375419 -0.000660949 0.002649144 -0.010373656 0.002268916 -0.001712453 0.004245139 -0.001485055 -0.001223522 0.004707164 -0.001436982 0.000995180 0.002700198 0.002133638 0.000322741 0.001874336 0.000911573 0.003789212 0.007351327 0.002853891 0.000656960 -0.001600879 0.002653486 0.002977538 0.011275731 -0.001654460 0.001904214 0.002131118 0.002602786 0.001248059 0.001525632 -0.001620584 0.001080133 -0.001836263 0.001328977 0.000674818 -0.002186131 0.002091048 0.003571608 -0.001908740 0.000515655 -0.001292831 0.007294761 -0.001911057 -0.004807141 -0.002211346 0.067172894 0.012455932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1667.65172858411 -1667.65178505130 -0.000056467190 -1667.65198342143 -0.000198370126 -1667.65198215656 0.000001264872 -1667.65198422969 -0.000002073131 -1667.65198430360 -0.000000073906 -1667.65198445228 -0.000000148686 -1667.65198445914 -0.000000006857 -1667.65198445930 -0.000000000164 -1667.65198445938 -0.000000000079 -1667.65198445940 -0.000000000018 -1667.65198446 11 1.661244725513e+03 -7.206057333691e+03 2.236776865557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22402 0.97456 1.01045 1.08733 0.92801 1.79083 1.79353 1.80320 0.22848 0.22833 0.22733 0.76898 0.80271 0.92849 0.74795 0.80095 0.97180 0.74383 1.22402 0.97455 1.01047 1.08732 0.92788 1.78678 1.79869 1.80209 0.22862 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0.534207 0.259378 -0.416999 -0.440488 -0.366073 -0.325926 -0.343955 -0.211052 -0.206448 -0.224627 -0.219883 -0.110634 -0.112116 -0.653544 0.196636 0.228919 0.226034 0.292390 0.261608 0.298130 0.218946 0.260186 0.253976 0.254067 0.254787 0.254587 0.239179 0.202717 0.222866 0.00000 -5.25691999e-02 -1.66374599e+00 1.45618476e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1336 -4.2288 3.7013 5.6214 -151.0238 -126.2279 -121.6414 2.7758 4.3088 -6.2742 -18.0594 6.7365 11.3229 2.7758 4.3088 -6.2742 30.9484 -218.1891 39.8266 11.7140 -86.4872 16.8508 8.6491 -21.8651 22.4939 1.9241 -7361.9325 -4297.9043 -776.6157 424.2361 451.5946 467.4903 -21.8173 287.7067 -61.2269 -2056.1984 -1208.6575 -860.4895 0.4214 79.4804 103.4179 0 -1667.6519845 5.827E-9 1.375E-5 -13.4267204,5.0084114,8.4183091,2.0637118,3.2034911,-4.6646993 C01 [X(C16H15Cl2N1O1)] -0.0525692 -1.663746 1.4561848 @ 0.000009016 -0.000009827 0.000001108 -0.000003431 0.000000514 -0.000001649 0.000000256 0.000000127 -0.000060364 -0.000021617 -0.000011494 -0.000011222 0.000029371 -0.000039662 -0.000032584 -0.000022291 0.000010647 -0.000008031 -0.000013896 0.000005357 0.000008021 0.000018092 0.000017486 0.000081904 0.000003837 0.000003418 0.000005716 -0.000003632 -0.000000044 -0.000000305 0.000015375 -0.000008813 0.000004679 -0.000003535 -0.000014259 0.000001250 -0.000010610 0.000016761 0.000002792 0.000000976 -0.000002642 0.000002982 0.000006046 -0.000001711 -0.000003344 -0.000006129 0.000010744 0.000004869 0.000003188 0.000010594 -0.000003902 -0.000021590 0.000008039 -0.000011806 0.000003811 0.000003310 -0.000004500 0.000020558 -0.000012711 0.000009779 -0.000002329 0.000003810 0.000010127 -0.000000478 0.000000341 -0.000005159 -0.000000931 0.000005526 -0.000000237 -0.000001048 -0.000002257 0.000003700 -0.000006925 0.000006713 -0.000004397 0.000007121 -0.000000781 0.000001044 0.000001468 -0.000000116 0.000006365 0.000005737 -0.000001988 0.000009968 -0.000002086 0.000001634 -0.000004506 -0.000003025 0.000004321 -0.000002237 -0.000000951 -0.000004873 0.000000956 -0.000000906 -0.000002624 -0.000000952 -0.000001236 0.000001849 0.000001331 -0.000001990 0.000000405 -0.000001955 0.000003783 0.000002207 0.000000561 293.08329999999984 AuxInfo=1/0/N:20,13,9,11,10,12,14,16,15,17,6,7,18,19,5,8,1,2,4,3/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:35ClClO1NCC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s4s5;s6;s7;s6;s7;s4;s9;s10;s11;s12;s1s14s16;s2s15s17;s13;s5;s9;s10;s11;s12;s4;s13;s13;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000229096 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H15Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.08329999999984 0 1 AuxInfo=1/0/N:20,13,9,11,10,12,14,16,15,17,6,7,18,19,5,8,1,2,4,3/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:35ClClO1NCC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s4s5;s6;s7;s6;s7;s4;s9;s10;s11;s12;s1s14s16;s2s15s17;s13;s5;s9;s10;s11;s12;s4;s13;s13;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22237.inp" -scrdir="/scratch/" chk=000229096-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 000229096 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000121 0.000033 0.106506 0.027252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.065549e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1640.3837252596 246 564 246 80 80 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.08329999999984 AuxInfo=1/0/N:20,13,9,11,10,12,14,16,15,17,6,7,18,19,5,8,1,2,4,3/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:35ClClO1NCC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s4s5;s6;s7;s6;s7;s4;s9;s10;s11;s12;s1s14s16;s2s15s17;s13;s5;s9;s10;s11;s12;s4;s13;s13;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.228332 0.000000 7.109328 6.932131 0.000000 7.825057 7.767164 2.326141 0.000000 6.186314 6.181973 2.476617 2.473464 0.000000 4.647849 6.923646 3.127709 3.534545 1.539777 0.000000 6.895475 4.644234 3.059105 3.531111 1.537862 2.557640 0.000000 6.964728 6.875073 1.270407 1.382007 1.549669 2.562361 2.529616 0.000000 4.106380 7.413052 4.519427 4.521815 2.543005 1.418463 3.375046 3.797620 0.000000 7.830774 4.107135 4.290609 4.233929 2.556781 3.637329 1.416406 3.585664 4.060867 0.000000 4.112861 7.471850 3.019185 4.125335 2.598009 1.418291 3.427443 3.010478 2.439964 4.715379 0.000000 6.987223 4.110118 3.102053 4.379986 2.577874 3.166669 1.418265 3.152873 4.141214 2.440495 3.501376 0.000000 8.878981 8.732644 2.867422 1.475288 3.876593 4.839916 4.807394 2.508143 5.894802 5.510336 5.163039 5.446500 0.000000 2.795109 8.345864 5.512116 5.726699 3.858169 2.467532 4.620957 4.970889 1.412154 5.345555 2.833046 5.144186 7.010924 0.000000 8.732719 2.794581 5.267835 5.477415 3.867651 4.832684 2.465797 4.777600 5.220243 1.413950 5.763206 2.833221 6.638033 6.386719 0.000000 2.797606 8.400467 4.354233 5.412822 3.891438 2.461249 4.658342 4.390629 2.821314 5.861343 1.413055 4.640294 6.399365 2.458045 6.841438 0.000000 7.977832 2.796957 4.339871 5.585854 3.875977 4.482097 2.459481 4.452855 5.280642 2.823090 4.808474 1.411192 6.578501 6.215940 2.459806 5.817941 0.000000 1.826239 8.784341 5.420191 6.077692 4.360230 2.821613 5.125908 5.184554 2.423493 6.104205 2.430571 5.330519 7.206001 1.407553 7.092400 1.407043 6.431228 0.000000 8.778089 1.826143 5.262707 6.029725 4.355838 5.149706 2.818093 5.103948 5.716935 2.423487 5.775896 2.429070 7.085696 6.747277 1.406510 6.798784 1.408658 7.212802 0.000000 10.275434 8.725097 3.903151 2.509404 4.775074 5.994666 5.379879 3.547284 7.006851 5.781792 6.462578 6.034163 1.542378 8.235366 6.730199 7.771118 6.943583 8.548689 7.239776 0.000000 6.577590 6.576642 3.340670 2.488205 1.107399 2.143630 2.138851 2.168718 2.605621 2.567566 3.427434 3.448800 3.961381 4.003416 3.980628 4.581613 4.598162 4.787373 4.784695 4.725430 0.000000 4.960909 7.293386 5.039051 4.628421 2.728993 2.182751 3.424319 4.113996 1.096894 3.726153 3.437502 4.447793 6.065561 2.165818 4.896710 3.918149 5.467553 3.414333 5.634066 7.013241 2.371434 0.000000 8.052662 4.962273 4.756454 4.140447 2.755879 3.865107 2.182240 3.810452 4.053825 1.097057 5.126863 3.438491 5.453090 5.389929 2.167720 6.242044 3.920110 6.330481 3.414532 5.661606 2.299521 3.466688 0.000000 4.972629 7.412950 2.277938 3.895755 2.812611 2.176562 3.518582 2.701920 3.432805 4.913633 1.094635 3.337620 4.711276 3.927620 5.889209 2.175061 4.640105 3.423713 5.751377 5.994436 3.792965 4.344219 5.436627 0.000000 6.538384 4.966269 2.622712 4.388956 2.785039 3.041772 2.178773 3.039742 4.203337 3.433412 2.922056 1.093488 5.321222 5.039455 3.926586 4.023728 2.169347 4.942347 3.419822 6.094611 3.833754 4.752172 4.345945 2.526291 0.000000 7.927973 7.918608 3.227232 1.021522 2.582582 3.659304 3.675129 2.079309 4.362303 4.102486 4.523674 4.772733 2.155186 5.619030 5.411730 5.742263 5.934292 6.186710 6.180929 2.871611 2.142168 4.244893 3.748931 4.518889 4.953644 0.000000 8.925117 9.743388 3.653387 2.114732 4.490281 5.238025 5.623096 3.239287 6.160239 6.328293 5.522286 6.336796 1.107199 7.168369 7.539062 6.619454 7.540452 7.348929 8.055029 2.190660 4.450414 6.334687 6.158201 5.160090 6.159203 2.508999 0.000000 8.745435 8.691221 2.366659 2.071936 4.067797 4.889541 4.902663 2.534309 6.102260 5.803175 4.923617 5.261406 1.102989 7.127700 6.848702 6.137211 6.386021 7.119445 7.080761 2.189048 4.431107 6.444028 5.942605 4.268270 4.945902 2.992341 1.787288 0.000000 2.924761 8.906763 6.551092 6.575337 4.728387 3.460499 5.421704 5.923189 2.185782 5.947373 3.926801 6.022095 7.886199 1.093772 6.932934 3.446964 6.996422 2.177936 7.386425 9.069410 4.692850 2.502991 5.871844 5.021372 6.017650 6.341956 7.987789 8.087093 0.000000 9.549056 2.924672 6.251270 6.208064 4.743832 5.730154 3.459106 5.669377 5.957487 2.187742 6.755124 3.926930 7.347956 7.117678 1.093731 7.803095 3.448624 7.942578 2.177140 7.286726 4.660399 5.472107 2.505656 6.935017 5.020281 6.014131 8.225830 7.660597 7.547566 0.000000 2.926244 9.000562 4.768179 6.088098 4.778023 3.453720 5.480502 5.049251 3.915186 6.754630 2.182727 5.251775 6.906710 3.446029 7.664536 1.093896 6.365939 2.175836 7.472749 8.314733 5.550972 5.012002 7.213406 2.512456 4.468106 6.534993 7.101119 6.494824 4.345678 8.665837 0.000000 8.305370 2.923795 4.831514 6.378301 4.758578 5.206254 3.452974 5.183392 6.054964 3.916800 5.276568 2.182436 7.254055 6.849954 3.446778 6.168623 1.093745 6.881310 2.176743 7.632600 5.577502 6.359664 5.013793 4.989234 2.507570 6.831672 8.229831 6.919720 7.655009 4.346030 6.554669 0.000000 10.424433 7.836125 3.710702 2.781518 4.638026 5.981618 4.930042 3.481286 7.060210 5.262716 6.457774 5.453054 2.189598 8.339986 6.041341 7.830472 6.202520 8.653667 6.454297 1.103656 4.702746 7.061253 5.278316 5.933444 5.592508 3.224429 3.107562 2.528671 9.202244 6.592637 8.375048 6.851621 0.000000 10.577484 8.959720 4.642574 2.807267 4.997651 6.261857 5.625490 4.018564 7.098495 5.804732 6.926170 6.481371 2.205476 8.367111 6.780260 8.217407 7.366336 8.842584 7.482686 1.106196 4.698914 6.943096 5.483005 6.609518 6.682057 2.763314 2.564652 3.117168 9.105038 7.203044 8.861725 8.157172 1.791642 0.000000 11.055427 9.607037 4.607803 3.456221 5.782803 6.925278 6.398913 4.451855 7.977504 6.848181 7.259702 6.945149 2.183952 9.153685 7.748763 8.527642 7.829022 9.375974 8.181910 1.105108 5.785762 8.038555 6.759040 6.701522 6.914235 3.874502 2.520273 2.537943 10.008398 8.305367 8.978577 8.437443 1.790375 1.785967 0.000000 C16H15Cl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.08329999999984 AuxInfo=1/0/N:20,13,9,11,10,12,14,16,15,17,6,7,18,19,5,8,1,2,4,3/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:35ClClO1NCC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s4s5;s6;s7;s6;s7;s4;s9;s10;s11;s12;s1s14s16;s2s15s17;s13;s5;s9;s10;s11;s12;s4;s13;s13;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2724214 0.1609955 0.1116683 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= 12561 NPrTT= 62591 LenC2= 10685 LenP2D= 33633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.02D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 227 228 228 228 229 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1667.27553901337 -1667.08038483145 0.195154181924 -1667.43428595757 -0.353901126122 -1667.46588702234 -0.031601064770 -1667.63350925491 -0.167622232573 -1667.64780424737 -0.014294992463 -1667.65107509308 -0.003270845706 -1667.65179483532 -0.000719742241 -1667.65184188805 -0.000047052727 -1667.65184367113 -0.000001783082 -1667.65193537720 -0.000091706069 -1667.65193539381 -0.000000016615 -1667.65193569633 -0.000000302515 -1667.65193602340 -0.000000327076 -1667.65193607406 -0.000000050660 -1667.65193607613 -0.000000002070 -1667.65193607628 -0.000000000145 -1667.65193607631 -0.000000000035 -1667.65193607628 0.000000000035 -1667.65193608 19 1.661244764240e+03 -7.206057580093e+03 2.236777154518e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062742. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 3.77D+02 1.06D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.03D+02 2.11D+00. 105 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 5.97D-01 1.46D-01. 105 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 7.56D-04 3.21D-03. 80 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.50D-07 3.07D-05. 12 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.63D-11 4.53D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 2.96D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 515 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.293 2.466 189.488 -10.060 6.262 170.220 387.265 9.959 293.228 -30.100 19.841 390.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3096.900S Sat Jan 6 03:13:03 2018 -100.70229 -100.70193 -18.74340 -14.04161 -10.01375 -9.96940 -9.96910 -9.94398 -9.94288 -9.93349 -9.93238 -9.92481 -9.92438 -9.92391 -9.92320 -9.92228 -9.92161 -9.91613 -9.91512 -9.90121 -9.18131 -9.18095 -7.00703 -7.00667 -6.99338 -6.99303 -6.99302 -6.99267 -0.95740 -0.85624 -0.81454 -0.81037 -0.77869 -0.76116 -0.72657 -0.69558 -0.69349 -0.69172 -0.67028 -0.63224 -0.58519 -0.57290 -0.56313 -0.54898 -0.54487 -0.53080 -0.47879 -0.47520 -0.45642 -0.44227 -0.42496 -0.41967 -0.41830 -0.41216 -0.40733 -0.39478 -0.39172 -0.38892 -0.38150 -0.37263 -0.35490 -0.35164 -0.34990 -0.34354 -0.33549 -0.33468 -0.32223 -0.32027 -0.31830 -0.31103 -0.28996 -0.28457 -0.26838 -0.26799 -0.24287 -0.24060 -0.23078 -0.22792 -0.21581 -0.21092 -0.05937 -0.05661 -0.04857 -0.04792 -0.02343 -0.01526 -0.01376 0.03569 0.07504 0.08325 0.08670 0.09117 0.09635 0.09702 0.10515 0.11015 0.13313 0.13701 0.14271 0.14568 0.14978 0.15339 0.15702 0.15987 0.16160 0.16492 0.18394 0.18668 0.19082 0.20165 0.20341 0.20985 0.22263 0.22990 0.23246 0.24791 0.25758 0.26636 0.26887 0.27423 0.28193 0.29243 0.29523 0.29962 0.30772 0.31246 0.31610 0.32460 0.32873 0.33730 0.34224 0.34528 0.34939 0.35673 0.36186 0.36688 0.37089 0.37686 0.38090 0.39289 0.39400 0.40227 0.40682 0.41206 0.41358 0.42294 0.42728 0.43301 0.44731 0.46125 0.46303 0.46711 0.47878 0.49073 0.50488 0.51006 0.52325 0.52663 0.54384 0.55822 0.56954 0.59110 0.59340 0.60892 0.61198 0.62535 0.63379 0.64728 0.66149 0.67707 0.68257 0.69270 0.69594 0.70968 0.72553 0.73051 0.74567 0.74866 0.77238 0.79290 0.81879 0.82878 0.83989 0.86125 0.87742 0.88593 0.88931 0.89732 0.90909 0.94017 0.95305 0.96364 0.98237 0.98546 1.00379 1.00862 1.03950 1.04745 1.05903 1.06935 1.07672 1.08521 1.08772 1.10227 1.11492 1.14335 1.18261 1.19253 1.20820 1.27530 1.28119 1.34274 1.37121 1.38565 1.46368 1.46962 1.51920 1.72861 5.87576 5.87608 5.90662 5.90767 5.91088 5.91181 8.80161 8.80553 22.24525 22.34524 22.47380 22.51066 22.52433 22.53737 22.56297 22.56398 22.61141 22.62244 22.64712 22.68899 22.69631 22.69823 22.76179 22.78446 31.47560 41.56205 217.70274 217.70687 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.060797 -0.060385 -0.284019 -0.367430 -0.562175 0.507313 0.534190 0.259863 -0.417010 -0.440396 -0.365887 -0.325900 -0.344006 -0.211147 -0.206467 -0.224655 -0.219816 -0.110552 -0.112110 -0.653549 0.196633 0.228917 0.225967 0.292421 0.261576 0.298110 0.218955 0.260164 0.254002 0.254064 0.254802 0.254559 0.239161 0.202723 0.222881 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O N C C C C C C C C C C C C C C C C -0.060797 -0.060385 -0.284019 -0.069319 -0.365542 0.507313 0.534190 0.259863 -0.188093 -0.214429 -0.073467 -0.064324 0.135113 0.042855 0.047598 0.030147 0.034744 -0.110552 -0.112110 0.011215 0.00000 -2.60644389e-01 1.65147109e+00 1.44773278e+00 2.45293079e+02 2.46639164e+00 1.89487884e+02 -1.00596921e+01 6.26229485e+00 1.70220117e+02 -3.0846 -2.1107 -0.0019 -0.0013 0.0014 7.9984 14.9183 22.9040 27.1594 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8029 22.7576 27.1511 33.7268 41.1884 71.6820 89.1840 105.5035 133.5991 152.9796 194.3288 198.5960 222.1510 254.7839 290.2890 309.6377 330.8812 336.2739 347.6848 379.0589 407.3729 409.3514 418.8630 450.3771 494.4929 518.0063 571.5705 614.8854 622.1791 627.2519 660.5112 698.4168 724.5073 726.2106 733.6904 790.0224 807.2728 820.1025 823.7186 834.2355 855.3411 864.6074 897.2064 932.4077 945.5506 955.2950 957.8661 989.6837 998.7139 1000.3651 1066.0264 1072.8427 1074.6172 1099.0759 1105.7507 1113.8194 1142.3905 1174.8580 1185.0178 1190.5446 1190.8111 1205.1354 1238.3257 1279.9529 1291.1392 1302.0124 1317.3100 1355.3905 1377.1056 1380.5870 1390.5453 1397.3894 1401.1891 1467.4866 1472.3127 1473.1325 1475.6423 1481.5278 1493.6042 1584.1302 1587.1647 1594.0652 1598.7652 1616.0248 2983.4751 2994.9868 2996.8260 3067.7802 3087.2343 3099.2205 3122.2125 3124.7022 3147.5242 3159.9334 3167.9788 3169.1286 3171.0762 3179.4951 3548.9459 3.8407 6.0491 4.9806 2.9674 4.4370 6.7483 4.6286 4.8434 7.8475 7.7779 3.9328 2.1221 6.4451 2.4472 6.3053 3.4917 5.4160 4.3708 6.0485 7.7909 2.8845 2.9345 4.0916 4.3711 3.0487 3.2416 1.2778 5.5010 6.9233 6.7037 4.7632 4.5592 4.2722 5.2542 2.5484 1.7405 1.7820 1.4501 1.6413 1.4467 1.8509 3.3261 2.2766 2.0438 1.4940 1.6706 1.3980 1.3566 4.4397 4.2818 3.5939 2.6359 2.6930 1.9960 1.4034 1.3729 1.6940 2.3548 1.1351 1.2779 1.7636 2.2778 1.6796 1.1509 1.3888 1.3214 1.6773 1.3374 5.9155 6.7326 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