Gaussian 09 GINC-KIMIK2023 CBGUSER 000035569 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.48489999999987 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,17,15,16,18,1,2,3,8,7,6,4,5/E:(1,2,3,4)(5,6)(8,9)(11,12,13)(14,15)(17,18)/CRV:7.3,8.3,9.3,14.2,15.2,16.2/rA:32ClClClOON2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s9;s9;s10;s10;s4s6s8;s5s6s7;s7s8;s1s2s3s17;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2573.inp" -scrdir="/scratch/" chk=000035569.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 18 18 18 9 15 10 16 15 16 16 17 15 17 11 12 19 13 14 20 21 22 23 24 25 26 27 28 29 30 31 32 18 1.8106 1.8085 1.8097 1.4243 1.3692 1.4203 1.3752 1.3455 1.3428 1.3428 1.3427 1.3456 1.3428 1.5211 1.5212 1.0987 1.5211 1.5212 1.0976 1.0943 1.0953 1.0956 1.0943 1.0954 1.0955 1.0945 1.0947 1.0957 1.0943 1.0955 1.0956 1.4913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 15 16 15 4 4 4 11 11 12 5 5 5 13 13 14 9 9 9 21 21 22 9 9 9 24 24 25 10 10 10 27 27 28 10 10 10 30 30 31 4 4 6 5 5 6 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 15 16 16 17 17 11 12 19 12 19 19 13 14 20 14 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 6 8 8 6 7 7 8 18 18 2 3 17 3 17 17 116.6898 116.5633 113.6029 113.3653 113.5949 109.2234 109.2216 110.9453 111.8706 108.1109 107.4666 109.2159 109.2262 112.2268 111.8738 109.3534 104.9223 111.3793 110.4727 110.9061 108.5609 108.691 106.681 111.402 110.4015 110.9018 108.5997 108.7019 106.6852 111.1904 111.377 110.7979 108.1887 108.4907 106.6268 111.4753 110.3884 110.8827 108.63 108.6565 106.6551 116.9054 116.927 126.1675 116.6698 116.7014 126.6286 126.6408 116.6742 116.685 105.5779 107.8827 110.8232 105.7955 115.7224 110.6026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 9 9 16 16 16 10 10 16 16 15 15 17 17 16 16 17 17 15 15 4 4 4 12 12 12 19 19 19 4 4 4 11 11 11 19 19 19 5 5 5 14 14 14 20 20 20 5 5 5 13 13 13 20 20 20 7 7 7 8 8 8 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 9 9 9 15 15 10 10 10 16 16 15 15 16 16 16 16 17 17 15 15 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 11 12 19 6 8 13 14 20 6 7 4 8 5 7 5 6 8 18 4 6 7 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 2 3 1 2 3 118.6704 -118.6885 -0.406 120.1233 -59.9998 88.6722 -148.6845 -32.7639 179.8935 0.0004 179.8976 0.0336 -179.9134 -0.0324 179.9035 0.0225 -0.0119 -179.9558 -179.8889 -0.0249 0.0131 179.9569 179.8277 -59.4394 58.6337 58.7853 179.5183 -62.4086 -59.3509 61.3821 179.4552 179.9787 59.2298 -58.8009 -58.978 -179.7269 62.2424 59.5417 -61.2072 -179.238 178.1922 -61.0594 57.4544 57.1471 177.8955 -63.5907 -58.6457 62.1028 -179.3835 179.7872 58.9601 -59.0132 -59.1736 179.9992 62.0259 59.2871 -61.5401 -179.5134 -120.0506 0.091 120.3488 59.9998 -179.8586 -59.6008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 53718 LenC2= 9335 LenP2D= 28484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.29D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00179 0.00369 0.00423 0.00482 0.00636 0.01412 0.01809 0.02004 0.02254 0.02406 0.02425 0.03474 0.03813 0.04001 0.05195 0.05254 0.05487 0.05584 0.05620 0.05657 0.05719 0.05757 0.05763 0.05799 0.06397 0.06522 0.07919 0.08311 0.10513 0.12649 0.14675 0.15728 0.15793 0.15830 0.15956 0.15968 0.15997 0.16012 0.16033 0.16088 0.16113 0.16279 0.17108 0.17160 0.17678 0.19130 0.19562 0.21514 0.22596 0.24088 0.24404 0.24791 0.24987 0.25109 0.25222 0.25705 0.27117 0.27536 0.29476 0.30235 0.30541 0.30584 0.32685 0.33649 0.33890 0.34129 0.34152 0.34182 0.34191 0.34211 0.34250 0.34287 0.34315 0.34326 0.34343 0.34484 0.35040 0.35428 0.36057 0.39215 0.42694 0.47045 0.48936 0.51962 0.53636 0.55402 0.56768 0.59174 0.59883 RFO step: Lambda=-1.68240716D-09. 1 2 0.00038578 0.00000015 0.00000014 0.00000004 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 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 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 3.51985 3.48547 3.53752 2.87608 2.56665 2.87638 2.56705 2.57746 2.56908 2.61325 2.55356 2.60023 2.56263 2.89763 2.88831 2.08778 2.89703 2.88825 2.08738 2.08877 2.08352 2.08661 2.08784 2.08441 2.08575 2.08877 2.08323 2.08650 2.08793 2.08434 2.08572 2.90205 2.07254 2.07569 1.99561 1.99285 1.99594 1.89982 1.81689 1.86484 1.99549 1.92598 1.95246 1.89828 1.81775 1.86557 1.99580 1.92541 1.95272 1.91075 1.93769 1.92926 1.88570 1.88978 1.90952 1.91375 1.93599 1.93222 1.89421 1.89438 1.89234 1.91117 1.93660 1.93043 1.88577 1.88995 1.90878 1.91333 1.93642 1.93235 1.89415 1.89429 1.89234 2.01092 2.08333 2.18891 2.01589 2.07710 2.19015 2.20291 2.06398 2.01611 1.89686 1.89737 1.91518 1.89711 1.96679 1.88939 1.38735 -2.76089 -0.69249 -3.13064 0.01860 1.40823 -2.73998 -0.67053 -3.13665 0.01396 -3.13663 -0.00323 -3.13216 -0.00025 3.13378 0.00218 -0.00095 -3.12065 3.13737 0.00427 -0.00200 3.11823 3.06437 -1.13837 0.98409 1.04139 3.12184 -1.03888 -1.17757 0.90287 3.02534 3.10853 1.01667 -1.08495 -1.10408 3.08725 0.98562 1.10119 -0.99067 -3.09229 3.07127 -1.13179 0.98979 1.04807 3.12819 -1.03341 -1.17102 0.90910 3.03069 3.11673 1.02494 -1.07706 -1.09704 3.09436 0.99236 1.10793 -0.98386 -3.08586 -2.22710 -0.11086 1.98786 0.93406 3.05030 -1.13416 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00006 -0.00001 -0.00001 -0.00007 0.00000 0.00004 0.00005 -0.00007 -0.00006 -0.00008 0.00001 0.00003 -0.00004 -0.00005 -0.00005 0.00011 0.00008 0.00000 -0.00002 -0.00005 -0.00002 0.00005 0.00002 0.00002 -0.00006 0.00003 0.00005 -0.00005 0.00003 0.00023 0.00019 0.00022 0.00022 0.00018 0.00021 0.00027 0.00023 0.00026 0.00017 0.00016 0.00015 0.00021 0.00020 0.00020 0.00016 0.00016 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00079 0.00075 0.00081 0.00073 0.00069 0.00074 3.51991 3.48547 3.53748 2.87607 2.56667 2.87637 2.56706 2.57746 2.56908 2.61324 2.55356 2.60023 2.56265 2.89762 2.88832 2.08779 2.89704 2.88825 2.08738 2.08878 2.08352 2.08661 2.08784 2.08441 2.08575 2.08877 2.08324 2.08651 2.08793 2.08434 2.08572 2.90207 2.07254 2.07569 1.99560 1.99286 1.99593 1.89987 1.81687 1.86486 1.99549 1.92596 1.95244 1.89831 1.81774 1.86558 1.99578 1.92541 1.95272 1.91073 1.93768 1.92928 1.88568 1.88979 1.90954 1.91374 1.93599 1.93222 1.89422 1.89438 1.89234 1.91118 1.93660 1.93042 1.88577 1.88995 1.90878 1.91332 1.93642 1.93235 1.89415 1.89429 1.89235 2.01092 2.08332 2.18892 2.01589 2.07711 2.19015 2.20290 2.06404 2.01606 1.89685 1.89736 1.91512 1.89711 1.96682 1.88943 1.38729 -2.76095 -0.69257 -3.13063 0.01863 1.40819 -2.74002 -0.67058 -3.13655 0.01404 -3.13663 -0.00324 -3.13220 -0.00027 3.13383 0.00220 -0.00094 -3.12071 3.13739 0.00432 -0.00204 3.11826 3.06459 -1.13819 0.98431 1.04161 3.12201 -1.03867 -1.17730 0.90310 3.02560 3.10869 1.01683 -1.08480 -1.10387 3.08745 0.98582 1.10135 -0.99051 -3.09214 3.07127 -1.13179 0.98979 1.04807 3.12819 -1.03341 -1.17099 0.90913 3.03072 3.11671 1.02493 -1.07707 -1.09704 3.09437 0.99236 1.10790 -0.98388 -3.08588 -2.22631 -0.11011 1.98867 0.93479 3.05099 -1.13342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.002507 0.000386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.420507e-09 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 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 18 18 18 9 15 10 16 15 16 16 17 15 17 11 12 19 13 14 20 21 22 23 24 25 26 27 28 29 30 31 32 18 1.8626 1.8444 1.872 1.522 1.3582 1.5221 1.3584 1.3639 1.3595 1.3829 1.3513 1.376 1.3561 1.5334 1.5284 1.1048 1.533 1.5284 1.1046 1.1053 1.1026 1.1042 1.1048 1.103 1.1037 1.1053 1.1024 1.1041 1.1049 1.103 1.1037 1.5357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 15 16 15 4 4 4 11 11 12 5 5 5 13 13 14 9 9 9 21 21 22 9 9 9 24 24 25 10 10 10 27 27 28 10 10 10 30 30 31 4 4 6 5 5 6 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 15 16 16 17 17 11 12 19 12 19 19 13 14 20 14 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 6 8 8 6 7 7 8 18 18 2 3 17 3 17 17 118.7477 118.9283 114.34 114.182 114.3587 108.8518 104.1 106.8476 114.3334 110.3505 111.8677 108.7636 104.1492 106.8894 114.3506 110.318 111.8829 109.4778 111.0214 110.5385 108.0427 108.2764 109.4072 109.6497 110.9241 110.7082 108.5301 108.5403 108.4229 109.5022 110.9589 110.6053 108.0467 108.2863 109.3649 109.6257 110.9488 110.7155 108.5267 108.5347 108.4232 115.2172 119.366 125.4152 115.5021 119.0093 125.4863 126.2172 118.2573 115.5147 108.6821 108.7112 109.7318 108.6964 112.6885 108.2539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 9 9 16 16 16 10 10 16 16 15 15 17 17 16 16 17 17 15 15 4 4 4 12 12 12 19 19 19 4 4 4 11 11 11 19 19 19 5 5 5 14 14 14 20 20 20 5 5 5 13 13 13 20 20 20 7 7 7 8 8 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 17 17 17 17 17 9 9 9 15 15 10 10 10 16 16 15 15 16 16 16 16 17 17 15 15 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 11 12 19 6 8 13 14 20 6 7 4 8 5 7 5 6 8 18 4 6 7 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 2 3 1 2 79.4896 -158.1875 -39.6769 -179.3727 1.0659 80.6855 -156.9891 -38.4186 -179.717 0.7997 -179.7158 -0.1848 -179.4594 -0.0144 179.5524 0.1252 -0.0545 -178.8003 179.758 0.2449 -0.1143 178.6615 175.5754 -65.224 56.3843 59.6674 178.868 -59.5237 -67.4699 51.7307 173.339 178.1055 58.251 -62.1633 -63.2593 176.8862 56.472 63.0934 -56.7611 -177.1753 175.9706 -64.8471 56.7109 60.0499 179.2322 -59.2099 -67.0945 52.0878 173.6458 178.5753 58.7249 -61.711 -62.8559 177.2937 56.8578 63.4795 -56.3709 -176.8068 -127.6033 -6.3519 113.8959 53.5179 174.7693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.48489999999987 AuxInfo=1/0/N:11,12,13,14,9,10,17,15,16,18,1,2,3,8,7,6,4,5/E:(1,2,3,4)(5,6)(8,9)(11,12,13)(14,15)(17,18)/CRV:7.3,8.3,9.3,14.2,15.2,16.2/rA:32ClClClOON2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s9;s9;s10;s10;s4s6s8;s5s6s7;s7s8;s1s2s3s17;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882237 0.000000 2.926665 2.885703 0.000000 5.198918 6.294972 5.186399 0.000000 5.904151 4.954745 5.900905 4.625927 0.000000 5.105268 5.217989 5.098079 2.313561 2.313431 0.000000 3.719097 2.910796 3.717562 4.056462 2.313830 2.399603 0.000000 3.125600 4.036524 3.116284 2.313869 4.056296 2.399545 2.399586 0.000000 5.118009 6.803635 5.700116 1.424292 5.614046 3.382995 4.866724 2.896114 0.000000 6.075690 4.528682 6.074601 5.863804 1.420312 3.595910 2.614656 4.860603 6.798454 0.000000 5.449961 7.389183 5.742828 2.401882 6.881325 4.614393 5.851620 3.559537 1.521111 8.014807 0.000000 6.390006 8.035810 7.175298 2.401934 6.105619 4.007866 5.852787 4.231931 1.521204 7.385409 2.520271 0.000000 6.007462 4.671642 6.670142 6.468450 2.398588 4.307107 3.198501 5.380436 7.147043 1.521117 8.442060 7.630477 0.000000 7.542124 5.751406 7.245483 6.944738 2.398781 4.652980 4.005545 6.170657 7.997987 1.521166 9.216759 8.481569 2.520292 0.000000 4.346123 5.042887 4.336873 1.369232 3.507780 1.345512 2.687232 1.345559 2.378086 4.626765 3.420195 3.420389 5.242854 5.804287 0.000000 4.760313 4.249885 4.756469 3.503400 1.375161 1.342832 1.342839 2.681136 4.470704 2.378068 5.648666 5.198239 3.150398 3.609261 2.249548 0.000000 2.724285 2.799199 2.719975 3.503522 3.503324 2.680986 1.342684 1.342825 4.138590 3.956908 4.882954 5.361765 4.432803 5.328141 2.249478 2.244134 0.000000 1.810555 1.808467 1.809696 4.727327 4.727032 4.172277 2.413402 2.413659 5.149247 4.836848 5.611285 6.483230 5.146426 6.193286 3.618029 3.613349 1.491291 0.000000 4.280821 6.174214 5.365256 2.086783 5.456593 3.435739 4.473466 2.612474 1.098732 6.505027 2.135429 2.127114 6.660107 7.825242 2.440063 4.278181 3.694083 4.571437 0.000000 5.580217 3.670830 5.284228 5.967536 2.097991 3.851235 2.263511 4.616557 6.928349 1.097645 8.001772 7.717252 2.150638 2.092534 4.652237 2.539342 3.536753 4.175670 6.605819 0.000000 5.751789 7.987791 6.414233 3.360793 7.704871 5.484279 6.627457 4.357420 2.173652 8.810206 1.094271 2.779181 9.096716 10.068345 4.315499 6.479711 5.622695 6.220657 2.481655 8.819276 0.000000 4.800660 6.725179 4.822763 2.662729 6.854567 4.676001 5.518925 3.124670 2.163072 7.871463 1.095289 3.471036 8.353782 9.104605 3.361176 5.538961 4.400222 4.918614 2.482007 7.709849 1.777670 0.000000 6.401142 8.142339 6.326000 2.663185 7.284702 4.974672 6.453319 4.218617 2.168764 8.493017 1.095619 2.801103 9.056525 9.580737 3.882798 6.117590 5.560921 6.370421 3.058503 8.502140 1.779387 1.757541 0.000000 6.671118 8.604091 7.755838 3.361016 6.999272 4.969150 6.627077 4.936010 2.174016 8.223702 2.781040 1.094268 8.325137 9.379160 4.315005 6.078535 6.053268 7.036956 2.473403 8.553112 2.591624 3.783902 3.164028 0.000000 6.485131 7.889733 7.405634 2.660111 5.454717 3.593496 5.519296 4.324090 2.162324 6.736344 3.470534 1.095378 6.891332 7.786821 3.359133 4.723796 5.265403 6.495488 2.470128 7.195429 3.783044 4.303742 3.798778 1.778173 0.000000 7.254127 8.760779 7.706266 2.664412 6.523615 4.392541 6.456057 4.825596 2.168708 7.875636 2.799687 1.095507 8.270903 8.844259 3.884427 5.686503 6.005799 7.185169 3.052322 8.224421 3.159343 3.798887 2.635414 1.779416 1.757572 0.000000 6.470811 4.790467 7.107574 7.480059 3.355670 5.330753 3.933257 6.217066 8.152880 2.171468 9.404972 8.687282 1.094487 2.763838 6.213188 4.105369 5.140667 5.616409 7.619102 2.492938 10.047942 9.251182 10.045921 9.358122 7.961779 9.347397 0.000000 5.067781 4.077800 6.092689 6.010052 2.686147 4.059165 2.765391 4.758188 6.526495 2.173952 7.785904 7.078972 1.094695 3.477427 4.777478 2.958232 3.809975 4.433003 5.916236 2.517917 8.363435 7.674209 8.494437 7.688429 6.398109 7.822384 1.773203 0.000000 6.739417 5.690293 7.558668 6.665197 2.650093 4.514854 3.945962 5.913610 7.286271 2.167468 8.678405 7.551557 1.095690 2.809040 5.567788 3.578339 5.142674 6.003834 6.838415 3.068197 9.295974 8.724959 9.261086 8.220789 6.698861 8.165132 1.777386 1.756504 0.000000 7.931387 5.852155 7.641316 7.897583 3.358047 5.616000 4.616845 6.915158 8.918223 2.174908 10.112056 9.457747 2.783703 1.094288 6.696097 4.469826 5.933326 6.592565 8.671736 2.432736 10.945824 9.937272 10.522162 10.325477 8.765964 9.867456 2.577730 3.782905 3.180522 0.000000 7.821285 5.996664 7.124112 6.827696 2.655588 4.634327 4.181043 6.164783 8.010322 2.162200 9.138271 8.544060 3.470536 1.095478 5.754151 3.723345 5.414745 6.316526 7.966143 2.432611 10.062426 8.992819 9.396381 9.509422 7.929815 8.794498 3.772203 4.312926 3.802816 1.778607 0.000000 8.207769 6.649856 8.105763 7.170290 2.663534 4.879958 4.665207 6.689752 8.180439 2.168511 9.488704 8.469972 2.797751 1.095608 6.142330 4.021803 5.979729 6.972866 8.046118 3.026431 10.312090 9.498979 9.819714 9.354410 7.677821 8.793831 3.134896 3.807768 2.642119 1.779008 1.757389 0.000000 0.3090236 0.2542532 0.1600637 -14.04687 -14.04419 -14.04118 -10.08549 -10.06048 -10.05925 -10.03431 -9.96720 -9.96386 -9.89118 -9.89075 -9.88755 -9.88374 -9.20980 -9.20881 -9.20735 -7.03644 -7.03550 -7.03421 -7.02140 -7.02091 -7.02039 -7.01988 -7.01873 -7.01838 -1.04774 -1.02556 -0.97768 -0.90286 -0.87232 -0.86804 -0.77906 -0.77506 -0.74081 -0.73118 -0.69382 -0.64590 -0.63582 -0.63006 -0.59360 -0.57376 -0.56044 -0.53254 -0.50934 -0.49376 -0.47666 -0.46984 -0.44565 -0.43179 -0.42643 -0.41244 -0.40227 -0.39323 -0.37246 -0.36597 -0.36105 -0.35539 -0.35135 -0.34724 -0.34679 -0.33969 -0.32286 -0.31837 -0.31441 -0.31348 -0.31133 -0.30593 -0.29512 -0.28919 -0.28393 -0.28215 -0.26731 -0.26064 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2.728508 1.351288 1.356087 4.123769 4.118668 4.445814 5.527216 4.462489 5.515179 2.295978 2.295485 0.000000 1.862623 1.844429 1.871973 4.807757 4.840533 4.263712 2.479768 2.447737 5.011267 5.060358 5.135603 6.458723 5.229285 6.493576 3.694365 3.718652 1.535698 0.000000 4.103721 6.179109 4.765452 2.124058 6.065026 3.928613 4.784599 2.437682 1.104808 7.216588 2.179464 2.194219 7.504434 8.432882 2.612448 4.783336 3.731931 4.403839 0.000000 5.975011 3.919631 5.409076 6.057158 2.124592 3.923688 2.424438 4.771343 7.206224 1.104594 7.474669 8.428209 2.178611 2.194214 4.776697 2.610011 3.713452 4.434444 7.125738 0.000000 5.734378 7.529777 5.174340 3.447190 7.555033 5.411164 6.319344 4.021653 2.168694 8.721880 1.105330 2.822963 9.343372 9.771420 4.166040 6.315240 5.244815 5.708710 2.560880 8.459168 0.000000 4.776107 6.021157 3.716052 2.784026 6.077707 4.142245 4.740637 2.668248 2.186255 7.135726 1.102550 3.522972 7.854061 8.188086 2.970398 4.836146 3.730428 4.276333 2.482325 6.780921 1.786698 0.000000 6.380823 7.601351 5.459407 2.704619 6.581061 4.478450 5.827428 3.875135 2.181385 7.852213 1.104186 2.837810 8.675664 8.697229 3.521010 5.508600 5.057203 5.898908 3.095587 7.676563 1.790663 1.801081 0.000000 6.544759 8.721477 7.038616 3.389364 7.952403 5.664535 7.119220 4.846967 2.166207 9.288644 2.852414 1.104838 9.653990 10.326453 4.552712 6.816837 6.192494 6.929413 2.551695 9.322171 2.655984 3.842974 3.233823 0.000000 6.347949 8.303216 7.194317 2.626459 6.837485 4.637555 6.350433 4.403894 2.181035 8.216992 3.523053 1.103020 8.459992 9.210818 3.780942 5.838713 5.664394 6.658900 2.530132 8.432456 3.839533 4.352355 3.829727 1.792179 0.000000 7.161313 8.829324 7.269663 2.657687 7.084382 4.826199 6.734653 4.762582 2.178846 8.530592 2.815967 1.103729 9.072423 9.365912 4.009804 6.125950 6.077064 7.126110 3.108314 8.666698 3.153127 3.832614 2.633031 1.792869 1.790073 0.000000 6.844786 4.880024 7.228435 7.565273 3.446529 5.416567 4.030912 6.330998 8.736503 2.168727 9.336245 9.797367 1.105327 2.826316 6.327043 4.174791 5.253432 5.799448 8.484775 2.557816 10.289153 8.749392 9.652413 10.698520 9.536779 10.151104 0.000000 5.246053 3.845362 6.008109 6.090381 2.778032 4.146994 2.692168 4.763682 7.156509 2.185074 7.858816 8.217439 1.102400 3.522271 4.852009 2.981658 3.755735 4.389322 6.812134 2.482473 8.762629 7.320174 8.286006 9.069011 7.937471 8.674029 1.786619 0.000000 6.860980 5.597844 7.531285 6.607522 2.706323 4.495667 3.901802 5.858270 7.886380 2.181910 8.690478 8.743023 1.104130 2.836437 5.537843 3.540196 5.086079 6.002292 7.720743 3.095626 9.674746 8.295136 8.948182 9.702024 8.354275 9.044252 1.790728 1.800442 0.000000 8.425459 6.272090 7.930057 7.948321 3.390065 5.662569 4.841637 7.111133 9.282555 2.165903 9.624592 10.327523 2.848940 1.104883 6.815571 4.552441 6.181012 6.971398 9.328216 2.553951 10.672390 9.038529 9.655209 11.317817 10.225081 10.414971 2.655619 3.841547 3.225783 0.000000 8.224595 6.404602 7.381316 6.827476 2.631944 4.633800 4.390017 6.331166 8.200890 2.181290 8.420930 9.200045 3.523229 1.102985 5.831151 3.775888 5.641594 6.666109 8.427604 2.528210 9.498671 7.899642 8.298260 10.212295 9.204803 9.147391 3.840573 4.351574 3.831102 1.792149 0.000000 8.463042 6.865615 8.248706 7.081856 2.654825 4.823496 4.762379 6.730609 8.528302 2.178897 9.048407 9.371406 2.819045 1.103715 6.127442 4.008198 6.071882 7.171469 8.676045 3.108167 10.130495 8.649565 9.003066 10.420095 9.163571 9.380299 3.162999 3.832965 2.634767 1.792831 1.790036 0.000000 0.3163059 0.2388810 0.1563317 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= 220 221 223 223 223 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 53718 LenC2= 9300 LenP2D= 28317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.32D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 223 223 223 223 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2082.73078575511 -2082.25607893602 0.474706819099 -2082.81842236015 -0.562343424132 -2083.08777840766 -0.269356047513 -2083.11749206020 -0.029713652536 -2083.13860448669 -0.021112426496 -2083.14016554582 -0.001561059128 -2083.14050126080 -0.000335714974 -2083.14052296604 -0.000021705244 -2083.14052756198 -0.000004595937 -2083.14071916086 -0.000191598881 -2083.14071889561 0.000000265250 -2083.14071953239 -0.000000636785 -2083.14071977779 -0.000000245401 -2083.14071984252 -0.000000064731 -2083.14071984553 -0.000000003012 -2083.14071984571 -0.000000000176 -2083.14071984575 -0.000000000040 -2083.14071984575 0.000000000005 -2083.14071985 19 2.077316883916e+03 -8.527304313513e+03 2.563023247682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.91724686e-01 2.04680044e-01 -6.46419963e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018195058 -0.001968181 -0.022181174 0.025312286 0.002543572 -0.002359447 -0.012792453 -0.006779092 0.024116388 0.030787625 0.014960862 0.022295886 -0.040818880 0.013355264 0.011767748 -0.002766298 0.013777667 0.003700634 -0.000525244 -0.016717913 -0.002370099 -0.005339615 -0.014898369 -0.002951701 -0.037910445 -0.010894014 -0.027115500 0.051381748 -0.018518940 -0.004783865 -0.001037132 -0.005730890 0.006585162 0.004845459 0.009580350 0.002347167 -0.003169930 -0.000329520 -0.007761547 -0.005222741 0.014026895 0.004189266 -0.017561465 0.015957978 0.004776777 0.024413903 0.025613529 0.002415586 0.008451609 -0.004499128 -0.001986361 0.002498132 -0.019122211 -0.001395441 0.006337344 -0.005692692 -0.002078571 -0.008952214 -0.005807062 -0.000960948 -0.004162888 -0.000300954 -0.004826816 0.002079822 -0.005867352 0.000372368 -0.002994759 0.005110707 0.003391808 -0.004202711 -0.002402424 -0.004310523 0.004641313 0.003202984 -0.003621400 -0.003655985 0.002141477 0.004599492 0.005085030 -0.002607893 -0.000267151 -0.003557391 -0.005980100 -0.001922333 0.001697812 0.006783638 -0.001130702 0.003657683 -0.004100764 -0.001917460 -0.000208954 -0.000838852 0.006500759 0.001884398 0.006001428 -0.003118001 0.051381748 0.012708234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2083.17598205459 -2083.17599216553 -0.000010110942 -2083.17599228549 -0.000000119960 -2083.17599227213 0.000000013365 -2083.17599230551 -0.000000033377 -2083.17599230709 -0.000000001585 -2083.17599230718 -0.000000000086 -2083.17599230715 0.000000000027 -2083.17599231 8 2.076137771452e+03 -8.475585167290e+03 2.538278029644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.00476 -0.00058 0.00800 -0.00166 -0.00321 -0.00172 -0.01062 -0.00700 -0.01673 0.00983 0.00157 -0.05377 0.05599 -0.00062 0.05633 0.02208 -0.11307 0.05979 -0.00337 -0.00174 -0.00436 -0.00743 0.00089 -0.00050 -0.00201 -0.00131 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74388 1.22396 0.97492 1.01113 1.09597 0.91070 1.79813 1.80170 1.78661 0.22768 0.22733 0.22891 0.86469 0.91085 0.71453 0.83943 0.92315 0.60630 0.74387 1.22396 0.97504 1.01054 1.09905 0.90254 1.78321 1.80021 1.80311 0.22920 0.22728 0.22711 0.67096 0.89390 0.93007 0.53228 0.88283 0.93528 0.74388 1.22396 0.97493 1.01116 1.09534 0.91290 1.79777 1.79997 1.78864 0.22775 0.22764 0.22873 0.85970 0.88682 0.74059 0.83470 0.89815 0.64849 1.13239 0.85926 0.95381 0.89431 0.97620 1.19272 1.25152 0.14294 0.36299 0.44231 1.13239 0.85927 0.95380 0.89379 0.97874 1.19231 1.24932 0.14529 0.36029 0.44079 1.15972 0.83029 0.88995 0.73914 0.90141 1.13994 0.89814 -0.14423 0.27494 0.27909 1.15971 0.83029 0.88612 0.73596 1.09557 0.95322 0.89602 0.20448 0.00611 0.30831 1.15969 0.83032 0.88406 0.73193 1.07807 0.96529 0.90801 0.16886 0.01023 0.31126 1.17454 0.81402 0.75466 0.54330 0.70259 0.88070 0.92954 0.02061 0.05710 0.08893 1.17454 0.81402 0.75475 0.54291 0.68384 0.90505 0.92409 0.02043 0.07851 0.06621 1.17422 0.81433 0.72647 0.68758 0.92552 0.92673 0.87008 0.21695 0.21520 0.13415 1.17422 0.81431 0.72576 0.69716 0.89744 0.89704 0.92657 0.16904 0.16328 0.22091 1.17422 0.81433 0.72671 0.68667 0.92234 0.93549 0.86421 0.21253 0.22705 0.12656 1.17422 0.81431 0.72578 0.69688 0.90222 0.90261 0.91628 0.17419 0.17185 0.20628 1.17440 0.81423 0.78917 0.24942 0.85414 0.87317 0.79309 -0.00141 0.23357 0.17942 1.17440 0.81422 0.78816 0.25656 0.85914 0.86735 0.79186 0.00392 0.23948 0.17898 1.17441 0.81420 0.78064 0.25130 0.87925 0.88729 0.77842 0.17107 -0.23920 0.21032 1.17483 0.81361 0.70096 1.13648 0.75604 0.87900 0.75222 0.18639 0.17533 0.16634 0.51336 0.24587 0.51335 0.24571 0.50740 0.27524 0.50804 0.23456 0.50737 0.26657 0.50748 0.28301 0.50864 0.25497 0.50790 0.26299 0.50739 0.27526 0.50842 0.23686 0.50734 0.26569 0.50743 0.28310 0.50866 0.25490 0.50784 0.26258 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl O O N N N C C C C C C C C C C H H H H H H H H H H H H H H 0.110122 0.129562 0.098874 -0.208459 -0.205992 0.031609 -0.075789 -0.047731 0.034001 0.035633 -0.691227 -0.685751 -0.690129 -0.684625 0.040793 0.025945 0.292296 -0.741205 0.240775 0.240938 0.217354 0.257404 0.226064 0.209507 0.236393 0.229108 0.217350 0.254722 0.226970 0.209471 0.236439 0.229581 0.00000 7.78270095e-02 2.61488772e-02 -1.60365600e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1978 0.0665 -0.0408 0.2126 -100.0283 -143.1298 -124.5229 0.9087 2.1097 -1.5335 22.5320 -20.5694 -1.9626 0.9087 2.1097 -1.5335 6.8503 137.3636 105.1182 6.2139 76.3056 31.2084 -0.9514 52.4998 37.5433 3.0078 -4497.9781 -3550.6669 -787.4260 -40.0365 -68.3483 -39.0205 -176.5779 -110.7968 -161.6950 -1387.3702 -962.6499 -688.3123 -58.2457 -46.7848 -5.2957 0 -2083.1759923 3.921E-9 3.546E-6 16.7520176,-15.2928803,-1.4591372,0.6755662,1.5685224,-1.1401247 C01 [X(C10H14Cl3N3O2)] 0.077827 0.0261489 -0.0160366 @ 0.000001830 -0.000000763 -0.000005864 0.000005866 -0.000003498 -0.000004172 0.000000594 -0.000000998 -0.000001808 -0.000006133 -0.000000612 -0.000001606 -0.000001248 0.000003613 0.000002832 -0.000003829 0.000000709 -0.000000962 -0.000001884 0.000010901 0.000001317 -0.000005486 -0.000006106 -0.000003803 0.000006500 -0.000002338 0.000010258 -0.000004461 0.000005200 -0.000002081 -0.000000073 -0.000002192 -0.000000961 -0.000000465 -0.000002353 -0.000000050 0.000001851 0.000004833 0.000001561 -0.000001428 0.000004014 0.000000480 0.000007574 0.000004963 0.000003935 0.000000921 -0.000004546 0.000003191 0.000009356 0.000000357 -0.000002527 0.000002105 -0.000000498 -0.000002862 -0.000002010 -0.000004097 -0.000003009 0.000002013 0.000000763 0.000000162 -0.000001054 -0.000007923 -0.000001488 0.000000731 -0.000004611 -0.000001966 -0.000001543 -0.000004713 -0.000000683 -0.000001981 -0.000004392 0.000001947 -0.000001345 -0.000002636 0.000001049 -0.000002244 -0.000002783 0.000003079 0.000001155 0.000003755 -0.000001082 0.000000115 0.000003359 -0.000000647 -0.000000944 0.000006068 0.000001397 0.000000349 0.000002574 0.000000718 -0.000002145 0.000000697 0.000002175 -0.000002687 0.000003255 0.000001472 300.48489999999987 AuxInfo=1/0/N:11,12,13,14,9,10,17,15,16,18,1,2,3,8,7,6,4,5/E:(1,2,3,4)(5,6)(8,9)(11,12,13)(14,15)(17,18)/CRV:7.3,8.3,9.3,14.2,15.2,16.2/rA:32ClClClOON2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s9;s9;s10;s10;s4s6s8;s5s6s7;s7s8;s1s2s3s17;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000035569 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H14Cl3N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.48489999999987 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,17,15,16,18,1,2,3,8,7,6,4,5/E:(1,2,3,4)(5,6)(8,9)(11,12,13)(14,15)(17,18)/CRV:7.3,8.3,9.3,14.2,15.2,16.2/rA:32ClClClOON2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s9;s9;s10;s10;s4s6s8;s5s6s7;s7s8;s1s2s3s17;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3452.inp" -scrdir="/scratch/" chk=000035569-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 000035569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000123 0.000036 0.053488 0.020045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.523682e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1777.9934223720 232 524 232 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.48489999999987 AuxInfo=1/0/N:11,12,13,14,9,10,17,15,16,18,1,2,3,8,7,6,4,5/E:(1,2,3,4)(5,6)(8,9)(11,12,13)(14,15)(17,18)/CRV:7.3,8.3,9.3,14.2,15.2,16.2/rA:32ClClClOON2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s9;s9;s10;s10;s4s6s8;s5s6s7;s7s8;s1s2s3s17;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.012003 0.000000 3.034923 3.019895 0.000000 5.195245 6.363899 5.280317 0.000000 6.097629 5.041361 5.921267 4.597037 0.000000 5.197389 5.281737 5.139170 2.298606 2.298651 0.000000 3.860234 2.936067 3.730816 4.084773 2.362125 2.437886 0.000000 3.094409 4.069081 3.184570 2.360300 4.082323 2.434907 2.414616 0.000000 5.025387 6.769187 5.199407 1.521957 5.970472 3.705666 5.018085 2.768372 0.000000 6.421690 4.692246 6.200826 5.970432 1.522114 3.705691 2.768103 5.015825 7.250320 0.000000 5.412401 6.916605 4.763549 2.485095 6.495622 4.354655 5.404348 3.203939 1.533362 7.696895 0.000000 6.279184 8.193221 6.711462 2.405379 6.952388 4.665100 6.317183 4.188963 1.528429 8.331385 2.572676 0.000000 6.254774 4.647144 6.699398 6.509385 2.483594 4.362586 3.221337 5.422251 7.716098 1.533044 8.374592 8.733453 0.000000 7.926354 6.077895 7.459656 6.947662 2.406280 4.662568 4.183242 6.307953 8.324557 1.528394 8.704507 9.315606 2.572629 0.000000 4.370611 5.107528 4.399831 1.358215 3.518137 1.363933 2.726910 1.375981 2.479818 4.770756 3.166344 3.658300 5.306012 5.875456 0.000000 4.917159 4.313218 4.794603 3.514656 1.358425 1.359498 1.382870 2.724156 4.768214 2.482436 5.289491 5.877176 3.178567 3.656565 2.288454 0.000000 2.785533 2.818756 2.768318 3.552300 3.548900 2.728508 1.351288 1.356087 4.123768 4.118668 4.445814 5.527216 4.462489 5.515179 2.295978 2.295485 0.000000 1.862623 1.844429 1.871974 4.807756 4.840532 4.263712 2.479768 2.447737 5.011267 5.060357 5.135603 6.458723 5.229284 6.493576 3.694365 3.718652 1.535698 0.000000 4.103721 6.179109 4.765453 2.124058 6.065026 3.928614 4.784600 2.437683 1.104808 7.216588 2.179464 2.194219 7.504434 8.432882 2.612448 4.783336 3.731931 4.403840 0.000000 5.975011 3.919630 5.409076 6.057159 2.124593 3.923688 2.424438 4.771343 7.206224 1.104595 7.474670 8.428210 2.178611 2.194214 4.776697 2.610011 3.713452 4.434444 7.125739 0.000000 5.734378 7.529777 5.174341 3.447190 7.555033 5.411165 6.319344 4.021653 2.168695 8.721881 1.105331 2.822964 9.343372 9.771420 4.166040 6.315240 5.244815 5.708710 2.560880 8.459169 0.000000 4.776107 6.021157 3.716052 2.784026 6.077706 4.142245 4.740637 2.668248 2.186255 7.135725 1.102550 3.522972 7.854060 8.188085 2.970397 4.836145 3.730428 4.276332 2.482325 6.780922 1.786698 0.000000 6.380823 7.601351 5.459407 2.704619 6.581061 4.478450 5.827428 3.875135 2.181385 7.852212 1.104186 2.837810 8.675664 8.697228 3.521010 5.508600 5.057203 5.898908 3.095587 7.676564 1.790663 1.801081 0.000000 6.544759 8.721477 7.038617 3.389365 7.952404 5.664536 7.119220 4.846967 2.166207 9.288644 2.852414 1.104839 9.653991 10.326453 4.552712 6.816838 6.192494 6.929413 2.551695 9.322172 2.655985 3.842974 3.233823 0.000000 6.347949 8.303216 7.194317 2.626459 6.837485 4.637555 6.350433 4.403894 2.181035 8.216992 3.523052 1.103019 8.459993 9.210818 3.780942 5.838713 5.664394 6.658900 2.530132 8.432456 3.839533 4.352355 3.829727 1.792179 0.000000 7.161313 8.829324 7.269664 2.657687 7.084382 4.826200 6.734653 4.762582 2.178846 8.530592 2.815967 1.103729 9.072422 9.365912 4.009804 6.125950 6.077064 7.126110 3.108314 8.666698 3.153128 3.832614 2.633031 1.792870 1.790072 0.000000 6.844786 4.880024 7.228434 7.565272 3.446528 5.416566 4.030911 6.330998 8.736502 2.168727 9.336244 9.797367 1.105327 2.826315 6.327043 4.174790 5.253432 5.799447 8.484775 2.557816 10.289153 8.749391 9.652413 10.698520 9.536779 10.151103 0.000000 5.246052 3.845362 6.008108 6.090381 2.778032 4.146994 2.692168 4.763682 7.156509 2.185075 7.858816 8.217438 1.102401 3.522271 4.852009 2.981659 3.755735 4.389322 6.812135 2.482474 8.762629 7.320174 8.286006 9.069012 7.937471 8.674029 1.786619 0.000000 6.860980 5.597843 7.531285 6.607522 2.706323 4.495667 3.901802 5.858270 7.886380 2.181909 8.690478 8.743023 1.104130 2.836437 5.537843 3.540197 5.086080 6.002292 7.720743 3.095626 9.674747 8.295136 8.948182 9.702025 8.354276 9.044252 1.790727 1.800443 0.000000 8.425459 6.272090 7.930057 7.948321 3.390065 5.662568 4.841637 7.111133 9.282555 2.165903 9.624592 10.327522 2.848939 1.104883 6.815571 4.552441 6.181013 6.971398 9.328216 2.553951 10.672391 9.038529 9.655209 11.317818 10.225081 10.414971 2.655618 3.841547 3.225783 0.000000 8.224595 6.404602 7.381316 6.827476 2.631944 4.633800 4.390017 6.331166 8.200890 2.181290 8.420930 9.200045 3.523229 1.102986 5.831152 3.775888 5.641594 6.666109 8.427604 2.528211 9.498671 7.899642 8.298260 10.212295 9.204803 9.147391 3.840573 4.351575 3.831102 1.792149 0.000000 8.463042 6.865615 8.248706 7.081856 2.654826 4.823496 4.762379 6.730609 8.528301 2.178897 9.048407 9.371406 2.819044 1.103715 6.127442 4.008198 6.071882 7.171469 8.676045 3.108167 10.130495 8.649565 9.003067 10.420096 9.163571 9.380299 3.162999 3.832966 2.634766 1.792831 1.790037 0.000000 C10H14Cl3N3O2 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 0 300.48489999999987 AuxInfo=1/0/N:11,12,13,14,9,10,17,15,16,18,1,2,3,8,7,6,4,5/E:(1,2,3,4)(5,6)(8,9)(11,12,13)(14,15)(17,18)/CRV:7.3,8.3,9.3,14.2,15.2,16.2/rA:32ClClClOON2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s9;s9;s10;s10;s4s6s8;s5s6s7;s7s8;s1s2s3s17;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3163059 0.2388810 0.1563317 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= 11026 NPrTT= 53718 LenC2= 9300 LenP2D= 28317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.32D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 223 223 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2082.78434150074 -2082.16802323409 0.616318266647 -2082.73412018541 -0.566096951314 -2082.25621414818 0.477906037223 -2083.16617339215 -0.909959243966 -2083.16308537027 0.003088021879 -2083.17545210261 -0.012366732341 -2083.17567076636 -0.000218663746 -2083.17576881635 -0.000098049997 -2083.17577426025 -0.000005443897 -2083.17590491067 -0.000130650416 -2083.17590356257 0.000001348100 -2083.17590564713 -0.000002084563 -2083.17590570431 -0.000000057176 -2083.17590574799 -0.000000043682 -2083.17590575392 -0.000000005930 -2083.17590575429 -0.000000000372 -2083.17590575434 -0.000000000048 -2083.17590575436 -0.000000000021 -2083.17590575 19 2.076138001726e+03 -8.475586092627e+03 2.538278762775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604138. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.24D-14 1.01D-09 XBig12= 3.78D+02 7.50D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.24D-14 1.01D-09 XBig12= 2.12D+02 2.60D+00. 96 vectors produced by pass 2 Test12= 1.24D-14 1.01D-09 XBig12= 1.35D+00 1.90D-01. 96 vectors produced by pass 3 Test12= 1.24D-14 1.01D-09 XBig12= 1.44D-03 3.39D-03. 67 vectors produced by pass 4 Test12= 1.24D-14 1.01D-09 XBig12= 2.84D-07 5.26D-05. 15 vectors produced by pass 5 Test12= 1.24D-14 1.01D-09 XBig12= 4.91D-11 6.25D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.01D-09 XBig12= 5.58D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 469 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.915 -0.926 161.880 -1.116 -0.401 126.597 396.051 -1.605 284.238 -6.617 -0.938 220.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2126.900S Fri May 5 14:03:43 2017 -100.72822 -100.72720 -100.72711 -18.81872 -18.81781 -14.03638 -14.03374 -14.02797 -10.08955 -10.05296 -10.05208 -10.02799 -9.97415 -9.97323 -9.89779 -9.89700 -9.89676 -9.89537 -9.20694 -9.20576 -9.20573 -7.03386 -7.03258 -7.03252 -7.01861 -7.01809 -7.01750 -7.01749 -7.01720 -7.01702 -1.02478 -1.00795 -0.95092 -0.87576 -0.84527 -0.84395 -0.76807 -0.76707 -0.73758 -0.72873 -0.67400 -0.63660 -0.63465 -0.62852 -0.57660 -0.55864 -0.55701 -0.51882 -0.49794 -0.47750 -0.45893 -0.45477 -0.43234 -0.42249 -0.42107 -0.41124 -0.40276 -0.38692 -0.36548 -0.36063 -0.35869 -0.35326 -0.35236 -0.34241 -0.33885 -0.33058 -0.32939 -0.32083 -0.31755 -0.30722 -0.30549 -0.30239 -0.30016 -0.29317 -0.28478 -0.28060 -0.26932 -0.25414 -0.25346 -0.24137 -0.23565 -0.11641 -0.09454 -0.07611 -0.04877 -0.02445 0.03267 0.04812 0.05273 0.07965 0.08428 0.10516 0.10626 0.11030 0.11289 0.11893 0.13769 0.14170 0.14426 0.14559 0.15438 0.15903 0.17001 0.17396 0.17943 0.18068 0.18364 0.18502 0.19337 0.20427 0.20730 0.20804 0.21146 0.22902 0.25963 0.26027 0.26714 0.26972 0.27852 0.28058 0.28199 0.28965 0.30688 0.30854 0.31086 0.32163 0.32393 0.32978 0.33389 0.34053 0.35315 0.35455 0.36799 0.37631 0.38553 0.39303 0.40444 0.41483 0.42510 0.43857 0.46422 0.46825 0.47716 0.48302 0.51214 0.52451 0.52807 0.54703 0.55003 0.57198 0.60494 0.61824 0.62326 0.63021 0.65212 0.66501 0.69323 0.69756 0.73166 0.74165 0.75516 0.76385 0.77447 0.78061 0.79565 0.80043 0.82281 0.83008 0.83993 0.85061 0.87707 0.89035 0.91778 0.93985 0.95737 0.96260 0.97219 0.98837 0.99212 0.99762 1.03327 1.04604 1.06011 1.06200 1.07658 1.10189 1.10712 1.11322 1.11927 1.12998 1.14521 1.15155 1.24920 1.25825 1.27138 1.27894 1.32925 1.35511 1.43769 1.45213 1.76252 1.77072 5.84654 5.84858 5.87088 5.88098 5.88368 5.89307 5.89557 5.89621 5.90535 8.59317 8.68322 8.73433 22.36148 22.40834 22.41381 22.47513 22.48955 22.51516 22.61679 22.61803 22.62806 22.63023 31.45473 31.52407 31.52871 41.52273 41.52794 217.47019 217.56091 217.61988 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl O O N N N C C C C C C C C C C H H H H H H H H H H H H H H 0.110126 0.129665 0.098943 -0.208443 -0.205972 0.031524 -0.076018 -0.047732 0.034031 0.035435 -0.691220 -0.685783 -0.690027 -0.684508 0.040773 0.026108 0.292538 -0.741421 0.240744 0.240969 0.217354 0.257403 0.226069 0.209513 0.236389 0.229120 0.217335 0.254713 0.226958 0.209445 0.236413 0.229556 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 Cl Cl Cl O O N N N C C C C C C C C C C 0.110126 0.129665 0.098943 -0.208443 -0.205972 0.031524 -0.076018 -0.047732 0.274775 0.276404 0.009605 -0.010761 0.008979 -0.009095 0.040773 0.026108 0.292538 -0.741421 0.00000 -7.80042130e-02 -2.01541506e-02 -2.25904408e-02 2.33915150e+02 -9.26308712e-01 1.61879794e+02 -1.11582118e+00 -4.01196274e-01 1.26596744e+02 -7.4895 -4.7103 -0.0010 0.0007 0.0010 3.8329 8.2957 40.3513 48.3086 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9324 40.3177 48.2857 50.3614 75.5622 80.6871 89.3687 97.9025 159.5318 181.5548 190.1057 192.8328 194.9942 212.7719 218.3521 221.5096 235.8779 242.9395 246.1590 293.8625 300.8484 333.3087 347.2584 381.3497 404.8746 411.4960 440.0159 453.1804 531.7533 614.0508 618.8856 639.3913 706.0485 719.8384 730.9418 749.3422 796.0239 813.2249 818.1283 890.0688 891.2687 902.6938 927.3749 928.4957 941.9970 942.8662 1023.3242 1032.6428 1091.1563 1097.7578 1156.3064 1156.6684 1182.3404 1182.9955 1227.0416 1289.0285 1290.5736 1310.6717 1331.5113 1332.2312 1351.0603 1382.7980 1383.5154 1398.8690 1399.8516 1415.9761 1436.0821 1456.0221 1456.6470 1463.7144 1464.3205 1472.6629 1473.6716 1486.7974 1487.5913 1499.9312 2992.2470 2992.7721 2997.0021 2997.2784 3039.7793 3042.4663 3087.4646 3087.8225 3097.7545 3097.9954 3103.3951 3103.5651 3108.6157 3109.2936 16.5864 3.8871 2.7936 2.6824 6.2251 4.4665 4.0139 9.4783 9.5584 7.8518 1.0573 1.0533 6.7129 2.4130 2.0095 7.4386 3.0345 1.6812 2.5487 13.4296 3.9884 3.4942 4.4092 13.8835 2.4622 4.7077 2.9496 2.9130 4.5865 7.2809 12.4935 8.8012 12.0807 7.3219 7.1227 12.2613 6.4791 12.5368 5.1301 3.1905 6.0783 3.0540 1.2240 1.2234 1.3444 1.3458 10.4868 11.1724 1.6812 1.6683 2.0086 2.0101 1.9789 1.9675 10.0284 2.0359 4.1358 1.6353 1.5175 1.4475 2.5718 1.2636 1.2651 1.2431 1.2407 7.8895 7.9207 1.0532 1.0576 1.0547 1.0487 1.0636 1.0538 1.0688 1.0534 7.3298 1.0359 1.0359 1.0360 1.0360 1.0871 1.0871 1.0989 1.0989 1.0987 1.0988 1.1009 1.1008 1.1007 1.1007 0.0005 0.0037 0.0038 0.0040 0.0209 0.0171 0.0189 0.0535 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