Gaussian 09 GINC-KIMIK2032 CBGUSER 000019203 EM64L-G09RevD.01 24-Apr-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 358.8673 0 1 AuxInfo=1/0/N:16,11,12,15,13,14,1,2,3,4,5,6,8,10,9,7/E:(2,3)(5,6)(7,8,9,10,11,12)(14,15)/CRV:2.3,3.3,4.3,13.2,14.2,15.2/rA:19ClClClClClClSN2N2N2C3C3CCC3CHHH/rB:;;;;;;;;;s8s10;s8s9;s1s2s3s11;s4s5s6s12;s7s9s10;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15201.inp" -scrdir="/scratch/" chk=000019203.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 000019203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 35 35 35 32 14 14 14 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 12 16 16 16 13 13 13 14 14 14 15 16 11 12 12 15 11 15 13 14 17 18 19 1.8041 1.804 1.8013 1.8041 1.8041 1.8012 1.7811 1.8153 1.3429 1.3428 1.3427 1.3428 1.3428 1.3428 1.4908 1.4909 1.0933 1.0934 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 11 12 11 8 8 10 8 8 9 1 1 1 2 2 3 4 4 4 5 5 6 7 7 9 7 7 7 17 17 18 7 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 16 12 15 15 10 13 13 9 14 14 2 3 11 3 11 11 5 6 12 6 12 12 9 10 10 17 18 19 18 19 19 101.769 113.3691 113.371 113.3704 126.6275 116.6588 116.7136 126.6329 116.7128 116.6543 108.5322 106.2743 110.0942 106.3002 110.0807 115.2797 108.5318 106.2725 110.1013 106.2982 110.0766 115.2805 116.69 116.6809 126.629 110.6615 110.4949 109.0454 109.6007 108.4099 108.5728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 12 12 11 11 15 15 12 12 15 15 11 11 8 8 8 10 10 10 8 8 8 9 9 9 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 16 16 16 11 11 12 12 12 12 15 15 11 11 15 15 13 13 13 13 13 13 14 14 14 14 14 14 9 10 17 18 19 10 13 9 14 8 14 7 10 8 13 7 9 1 2 3 1 2 3 4 5 6 4 5 6 -30.1161 150.0041 65.8321 -55.7489 -175.0079 0.0106 -179.8693 -0.0121 179.9021 0.0164 -179.8978 -179.8864 -0.0202 -0.0136 179.8662 179.8852 0.0189 -30.0009 89.6082 -150.1846 150.107 -90.2839 29.9234 -29.9931 89.6175 -150.1804 149.9299 -90.4595 29.7426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 114 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 19 19 19 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= 8515 NPrTT= 39119 LenC2= 6760 LenP2D= 19664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.12D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00105 0.00214 0.01490 0.01762 0.02331 0.02823 0.03905 0.04035 0.05772 0.07645 0.08045 0.09410 0.10342 0.10544 0.12438 0.13110 0.15044 0.15917 0.16022 0.17007 0.18165 0.19794 0.20598 0.21768 0.23787 0.24547 0.25004 0.25088 0.25250 0.25713 0.25819 0.25899 0.26645 0.27516 0.28332 0.28820 0.29685 0.31305 0.33638 0.34325 0.34517 0.34983 0.35494 0.38473 0.39888 0.50226 0.52715 0.56150 0.57482 0.57780 RFO step: Lambda=-1.08094927D-08. 1 2 0.00106706 0.00000063 0.00000064 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.51926 3.52586 3.47406 3.46720 3.53708 3.52065 3.38137 3.56052 2.59751 2.55773 2.57571 2.57498 2.54529 2.60638 2.89801 2.89990 2.07540 2.07557 2.07952 1.75150 1.99718 2.00869 2.00530 2.19224 2.01482 2.07610 2.19132 2.07242 2.01926 1.90400 1.90434 1.89747 1.90456 1.88624 1.96640 1.90590 1.90393 1.96830 1.89893 1.87678 1.90881 2.09905 2.01256 2.17158 1.91437 1.91395 1.83393 1.92102 1.93942 1.93929 -0.00647 3.13433 1.06661 -1.04494 -3.13057 -0.00620 -3.13988 -0.00288 -3.12294 0.00944 3.13007 3.13273 -0.00800 0.00736 3.14078 -3.14048 0.00029 -0.98807 1.07636 -3.10115 2.16088 -2.05787 0.04779 -0.14364 1.95850 -2.26540 3.01740 -1.16365 0.89563 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00004 -0.00002 0.00009 0.00006 -0.00007 0.00007 -0.00011 -0.00001 0.00002 0.00000 0.00001 0.00004 -0.00002 0.00002 0.00004 0.00001 0.00001 0.00002 0.00005 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00007 0.00009 -0.00001 0.00002 -0.00007 0.00000 0.00005 0.00000 -0.00003 -0.00004 -0.00004 0.00006 -0.00009 0.00014 -0.00001 0.00000 0.00001 0.00003 0.00005 0.00005 -0.00006 -0.00003 -0.00003 -0.00019 -0.00014 -0.00002 0.00000 -0.00001 0.00006 -0.00006 0.00002 0.00016 -0.00004 -0.00018 0.00003 -0.00002 -0.00011 0.00001 0.00004 0.00009 -0.00062 -0.00063 -0.00059 -0.00073 -0.00075 -0.00070 -0.00121 -0.00133 -0.00123 -0.00108 -0.00120 -0.00111 0.00000 0.00001 -0.00001 -0.00001 -0.00009 0.00002 0.00000 0.00003 -0.00003 -0.00005 0.00006 0.00003 0.00002 0.00002 -0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00003 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00004 -0.00005 -0.00004 -0.00002 0.00004 0.00005 -0.00006 -0.00005 0.00004 -0.00001 0.00004 -0.00004 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00008 0.00001 -0.00002 -0.00001 -0.00002 -0.00008 -0.00004 0.00008 0.00005 -0.00005 -0.00003 -0.00005 0.00003 0.00006 0.00001 0.00004 -0.00003 -0.00042 -0.00044 -0.00047 -0.00038 -0.00040 -0.00043 -0.00011 -0.00008 -0.00003 -0.00014 -0.00011 -0.00005 0.00004 0.00004 -0.00003 0.00008 -0.00003 -0.00005 0.00007 -0.00008 -0.00004 -0.00003 0.00006 0.00004 0.00006 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00006 0.00003 -0.00002 -0.00004 0.00002 -0.00002 0.00000 -0.00001 -0.00006 0.00007 0.00001 0.00006 -0.00012 -0.00004 0.00004 0.00005 0.00003 -0.00010 -0.00009 0.00010 -0.00010 0.00017 -0.00005 0.00002 0.00003 0.00006 0.00003 0.00003 -0.00007 -0.00003 -0.00001 -0.00011 -0.00013 -0.00004 -0.00001 -0.00003 -0.00002 -0.00009 0.00010 0.00021 -0.00010 -0.00020 -0.00001 0.00001 -0.00006 0.00002 0.00008 0.00006 -0.00104 -0.00107 -0.00106 -0.00111 -0.00114 -0.00113 -0.00132 -0.00141 -0.00126 -0.00122 -0.00131 -0.00116 3.51930 3.52590 3.47403 3.46728 3.53706 3.52060 3.38144 3.56044 2.59747 2.55770 2.57577 2.57502 2.54535 2.60639 2.89799 2.89989 2.07541 2.07558 2.07954 1.75156 1.99721 2.00867 2.00526 2.19226 2.01480 2.07610 2.19131 2.07236 2.01933 1.90401 1.90440 1.89734 1.90452 1.88628 1.96645 1.90593 1.90383 1.96821 1.89903 1.87668 1.90898 2.09900 2.01258 2.17161 1.91443 1.91398 1.83396 1.92094 1.93939 1.93928 -0.00658 3.13420 1.06657 -1.04495 -3.13060 -0.00622 -3.13997 -0.00278 -3.12273 0.00934 3.12987 3.13272 -0.00799 0.00730 3.14081 -3.14040 0.00035 -0.98911 1.07529 -3.10222 2.15977 -2.05902 0.04666 -0.14496 1.95708 -2.26666 3.01617 -1.16496 0.89447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.004587 0.001067 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.106952e-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 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 12 16 16 16 13 13 13 14 14 14 15 16 11 12 12 15 11 15 13 14 17 18 19 1.8623 1.8658 1.8384 1.8348 1.8717 1.863 1.7893 1.8841 1.3745 1.3535 1.363 1.3626 1.3469 1.3792 1.5336 1.5346 1.0983 1.0983 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 11 12 11 8 8 10 8 8 9 1 1 1 2 2 3 4 4 4 5 5 6 7 7 9 7 7 7 17 17 18 7 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 16 12 15 15 10 13 13 9 14 14 2 3 11 3 11 11 5 6 12 6 12 12 9 10 10 17 18 19 18 19 19 100.3537 114.4302 115.0896 114.8952 125.6062 115.4405 118.9519 125.5534 118.7409 115.6951 109.0913 109.1106 108.7168 109.123 108.0738 112.6664 109.2001 109.0874 112.7751 108.8009 107.5318 109.3666 120.2665 115.3112 124.4223 109.6852 109.6611 105.0764 110.0662 111.1207 111.1129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 15 12 12 11 11 15 15 12 12 15 15 11 11 8 8 8 10 10 10 8 8 8 9 9 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 15 15 16 16 16 11 11 12 12 12 12 15 15 11 11 15 15 13 13 13 13 13 13 14 14 14 14 14 9 10 17 18 19 10 13 9 14 8 14 7 10 8 13 7 9 1 2 3 1 2 3 4 5 6 4 5 -0.3709 179.584 61.1125 -59.8706 -179.3683 -0.3551 -179.9016 -0.1652 -178.9314 0.5407 179.3401 179.4925 -0.4582 0.4216 179.9536 -179.9365 0.0164 -56.612 61.6711 -177.683 123.8093 -117.9075 2.7384 -8.2299 112.2135 -129.7981 172.8841 -66.6725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 358.8673 AuxInfo=1/0/N:16,11,12,15,13,14,1,2,3,4,5,6,8,10,9,7/E:(2,3)(5,6)(7,8,9,10,11,12)(14,15)/CRV:2.3,3.3,4.3,13.2,14.2,15.2/rA:19ClClClClClClSN2N2N2C3C3CCC3CHHH/rB:;;;;;;;;;s8s10;s8s9;s1s2s3s11;s4s5s6s12;s7s9s10;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.928787 0.000000 2.884524 2.884940 0.000000 4.745431 5.377408 6.680642 0.000000 5.381878 6.793417 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 Cl 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-952.2775 -659.1670 -15.4199 31.4103 -22.3637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.8673 AuxInfo=1/0/N:16,11,12,15,13,14,1,2,3,4,5,6,8,10,9,7/E:(2,3)(5,6)(7,8,9,10,11,12)(14,15)/CRV:2.3,3.3,4.3,13.2,14.2,15.2/rA:19ClClClClClClSN2N2N2C3C3CCC3CHHH/rB:;;;;;;;;;s8s10;s8s9;s1s2s3s11;s4s5s6s12;s7s9s10;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.036844 0.000000 3.014907 3.017994 0.000000 5.089214 5.067035 6.877949 0.000000 5.955909 6.793976 7.447870 3.021355 0.000000 6.912955 6.339313 7.668490 3.012126 3.036781 0.000000 6.374943 6.298462 5.234186 6.770031 5.617236 5.464091 0.000000 3.106351 3.146885 4.080360 2.946376 3.708588 3.876308 4.519463 0.000000 5.141973 5.129543 5.272175 4.066419 3.192278 3.070042 2.741586 2.415597 0.000000 3.815699 3.759533 2.940753 5.269739 5.118535 5.176461 2.685946 2.420603 2.425656 0.000000 2.766392 2.758339 2.811476 4.315000 4.766237 4.917755 3.925881 1.374544 2.718262 1.346907 0.000000 4.340611 4.361724 5.099774 2.810892 2.754772 2.778838 3.975789 1.353491 1.363007 2.721982 2.293513 0.000000 1.862314 1.865805 1.838393 5.088254 6.002281 6.226119 5.164810 2.460123 4.251226 2.483090 1.533559 3.684251 0.000000 5.290187 5.351247 6.518675 1.834763 1.871743 1.863047 5.193790 2.486821 2.454880 4.256144 3.717346 1.534560 4.946502 0.000000 4.868404 4.821583 4.314421 5.103166 4.394788 4.335043 1.789346 2.731064 1.362618 1.379238 2.297933 2.299912 3.721795 3.693213 0.000000 7.597930 7.535960 6.937256 6.772102 5.122084 4.811385 1.884144 5.239918 2.894952 4.122777 5.106017 4.248081 6.541984 4.986647 2.821985 0.000000 7.437366 7.747461 7.172125 6.438069 4.386512 4.646037 2.479968 5.132418 2.791942 4.327063 5.162015 4.054571 6.630674 4.620798 3.007185 1.098255 0.000000 7.765655 7.355304 7.177270 6.359268 5.009981 4.079949 2.479701 5.111140 2.778075 4.313369 5.145016 4.033389 6.612909 4.607515 2.995409 1.098347 1.800078 0.000000 8.536443 8.458857 7.647876 7.864653 6.119769 5.789425 2.416518 6.298880 3.985982 4.972971 6.062740 5.343469 7.441399 6.071433 3.765327 1.100437 1.813311 1.813302 0.000000 0.3094878 0.1941666 0.1408711 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= 211 211 211 211 211 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 8515 NPrTT= 39119 LenC2= 6715 LenP2D= 19497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.32D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 211 211 211 211 211 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -3551.69768250623 -3551.67525652920 0.022425977034 -3551.87516070041 -0.199904171211 -3551.90801523209 -0.032854531687 -3551.93483936584 -0.026824133743 -3551.93778700273 -0.002947636893 -3551.93848696584 -0.000699963110 -3551.93850242007 -0.000015454228 -3551.93850449636 -0.000002076296 -3551.93872344635 -0.000218949992 -3551.93872348158 -0.000000035221 -3551.93872300664 0.000000474936 -3551.93872397726 -0.000000970622 -3551.93872398874 -0.000000011476 -3551.93872398934 -0.000000000598 -3551.93872398945 -0.000000000111 -3551.93872398944 0.000000000007 -3551.93872398952 -0.000000000075 -3551.93872399 18 3.542762002373e+03 -1.257874376731e+04 3.405793501009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081657. IVT= 169104 IEndB= 169104 NGot= 939524096 MDV= 632987112 LenX= 632987112 LenY= 632937387 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.51620748e-01 9.59237866e-01 -2.72346464e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 17 17 17 16 7 7 7 6 6 6 6 6 6 1 1 1 0.001303355 -0.025823002 0.010105136 0.000654389 -0.000785730 -0.031489638 0.007906831 0.021904114 0.015159012 0.009971064 -0.021387418 -0.013923772 0.000727980 -0.005540085 0.030617884 -0.018631279 0.017969867 -0.012355598 0.025263709 0.018372957 0.007431308 0.000234104 -0.007189988 -0.001092860 -0.010066292 -0.009573787 0.001138454 0.011465749 0.002173715 -0.000399875 0.011987282 0.007001726 0.007336519 -0.013358600 -0.000130791 -0.006053904 0.015431414 -0.009359958 0.005702525 -0.007667487 -0.015464198 -0.006644617 -0.012687296 0.032814351 0.000676349 -0.022832643 -0.005526575 -0.004958288 -0.003112258 -0.003384514 0.000490402 0.000299352 -0.002446076 -0.003803351 0.003110627 0.006375391 0.002064314 0.032814351 0.012954218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3551.96413223851 -3551.96416959391 -0.000037355397 -3551.96416986566 -0.000000271755 -3551.96429785360 -0.000127987940 -3551.96429767633 0.000000177273 -3551.96429779410 -0.000000117767 -3551.96429849589 -0.000000701792 -3551.96429854178 -0.000000045896 -3551.96429854363 -0.000000001844 -3551.96429854371 -0.000000000082 -3551.96429854375 -0.000000000036 -3551.96429854377 -0.000000000025 -3551.96429854 12 3.541558772049e+03 -1.249306980976e+04 3.363852425591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081657. IVT= 169104 IEndB= 169104 NGot= 939524096 MDV= 632987112 LenX= 632987112 LenY= 632937387 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.737530 -100.737358 -100.737128 -100.734766 -100.734329 -100.734260 -88.142224 -14.067838 -14.065373 -14.064152 -10.100762 -10.098193 -10.050619 -10.050480 -10.050196 -9.948983 -9.216103 -9.215874 -9.215799 -9.213458 -9.212838 -9.212784 -7.743346 -7.042989 -7.042894 -7.042691 -7.040514 -7.039725 -7.039704 -7.027841 -7.027608 -7.027389 -7.027380 -7.027276 -7.026821 -7.025047 -7.024573 -7.024527 -7.024518 -7.024150 -7.024045 -5.766385 -5.760508 -5.753682 -1.007331 -0.906726 -0.896657 -0.864354 -0.858746 -0.780272 -0.777440 -0.776791 -0.774583 -0.767137 -0.701779 -0.685215 -0.640991 -0.581651 -0.567729 -0.564387 -0.494081 -0.476631 -0.457790 -0.449401 -0.445405 -0.429074 -0.428392 -0.426914 -0.407546 -0.390669 -0.360751 -0.354776 -0.349345 -0.333543 -0.317648 -0.314489 -0.312565 -0.311806 -0.306311 -0.301581 -0.295310 -0.290485 -0.289569 -0.287044 -0.278189 -0.274815 -0.261223 -0.254612 -0.249958 -0.148692 -0.132122 -0.103851 -0.100229 -0.061614 -0.060211 -0.052054 -0.030040 -0.025503 0.002713 0.030188 0.091351 0.103280 0.115660 0.140065 0.140748 0.148971 0.164339 0.177337 0.204250 0.230955 0.231344 0.242306 0.255543 0.267937 0.276184 0.295103 0.302095 0.303180 0.322547 0.331778 0.345770 0.353099 0.359083 0.368085 0.408333 0.412640 0.421057 0.428025 0.436510 0.492338 0.497335 0.505908 0.515457 0.527075 0.535280 0.550197 0.556072 0.566049 0.575811 0.597675 0.603417 0.614914 0.621053 0.623344 0.651760 0.662583 0.671412 0.676404 0.678568 0.697375 0.700856 0.714342 0.732034 0.737500 0.750933 0.755571 0.768046 0.772181 0.791973 0.816392 0.835969 0.876136 0.881660 0.920788 0.933968 0.952595 0.976760 0.997677 1.017964 1.042818 1.050666 1.061349 1.096803 1.113858 1.171016 1.290283 1.411963 1.428958 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74388 1.22395 0.97505 1.01093 1.09812 0.91064 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1.14228 0.85050 -0.12140 0.24490 0.26566 1.15974 0.83025 0.88978 0.73147 1.14369 0.93156 0.86110 0.23147 -0.16034 0.27920 1.15978 0.83022 0.89588 0.73567 1.03901 1.03903 0.84406 0.05553 0.05315 0.26662 1.17443 0.81412 0.78144 0.27167 0.89344 0.87445 0.76688 -0.22718 0.18178 0.21017 1.17442 0.81413 0.78258 0.25969 0.88907 0.88187 0.76835 -0.03813 -0.02591 0.20416 1.17478 0.81365 0.69342 1.17022 0.86338 0.77771 0.76007 0.17094 0.18775 0.17068 1.17479 0.81365 0.69490 1.16926 0.82461 0.81794 0.75623 0.18307 0.17415 0.17093 1.17443 0.81414 0.77875 0.52220 0.86935 0.90726 0.77210 0.23636 0.06915 0.23172 1.17428 0.81431 0.72920 0.81960 0.75498 0.96549 0.97296 0.12079 0.20759 0.25812 0.50397 0.20488 0.50385 0.20508 0.50473 0.24109 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl Cl Cl S N N N C C C C C C H H H 0.125238 0.120481 0.152556 0.161953 0.108424 0.116467 0.337286 0.064455 0.102080 0.081055 0.258778 0.289760 -0.782617 -0.779529 -0.375477 -0.817322 0.291151 0.291077 0.254183 0.00000 -9.85695826e-01 1.09816988e+00 -3.55190817e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5054 2.7913 -0.0903 3.7518 -143.0859 -136.6359 -138.8693 -10.0206 -0.0312 -0.6709 -3.5556 2.8944 0.6611 -10.0206 -0.0312 -0.6709 -54.5342 94.9538 42.6157 -46.0437 52.7417 14.5601 -15.1878 17.5085 12.8062 2.1829 -5264.5370 -3105.4066 -827.6822 -90.1648 -108.1276 -198.4474 -52.8279 -114.6796 -57.9365 -1339.5491 -983.4944 -693.3004 -20.9032 -31.1781 -29.3072 0 -3551.9642985 3.755E-9 1.532E-5 -2.6434706,2.1519458,0.4915248,-7.4500665,-0.0231603,-0.4987689 C01 [X(C6H3Cl6N3S1)] -0.9856958 1.0981699 -0.0355191 @ 0.000002204 -0.000000120 -0.000014381 -0.000001529 -0.000000396 -0.000026261 0.000004822 0.000003603 -0.000019838 0.000002913 0.000001301 -0.000007174 0.000015232 -0.000005227 0.000002158 -0.000006334 -0.000006133 -0.000004993 -0.000016295 0.000007047 0.000002470 -0.000008686 0.000020202 -0.000017573 -0.000031513 0.000024882 -0.000004795 0.000012275 0.000025370 -0.000004269 -0.000007816 -0.000043177 0.000002542 0.000033476 -0.000052381 0.000016232 -0.000003210 0.000011605 0.000007262 -0.000009602 0.000011548 0.000019385 0.000018942 0.000002638 0.000004487 0.000012283 0.000003097 0.000008969 -0.000004200 -0.000004229 0.000009501 -0.000006112 -0.000002911 0.000012615 -0.000006850 0.000003280 0.000013664 358.8673 AuxInfo=1/0/N:16,11,12,15,13,14,1,2,3,4,5,6,8,10,9,7/E:(2,3)(5,6)(7,8,9,10,11,12)(14,15)/CRV:2.3,3.3,4.3,13.2,14.2,15.2/rA:19ClClClClClClSN2N2N2C3C3CCC3CHHH/rB:;;;;;;;;;s8s10;s8s9;s1s2s3s11;s4s5s6s12;s7s9s10;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000019203 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H3Cl6N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.8673 0 1 AuxInfo=1/0/N:16,11,12,15,13,14,1,2,3,4,5,6,8,10,9,7/E:(2,3)(5,6)(7,8,9,10,11,12)(14,15)/CRV:2.3,3.3,4.3,13.2,14.2,15.2/rA:19ClClClClClClSN2N2N2C3C3CCC3CHHH/rB:;;;;;;;;;s8s10;s8s9;s1s2s3s11;s4s5s6s12;s7s9s10;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16904.inp" -scrdir="/scratch/" chk=000019203-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 000019203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 35 35 35 32 14 14 14 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000122 0.000045 0.147248 0.039516 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.205834e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2035.6943188444 222 480 222 89 89 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.8673 AuxInfo=1/0/N:16,11,12,15,13,14,1,2,3,4,5,6,8,10,9,7/E:(2,3)(5,6)(7,8,9,10,11,12)(14,15)/CRV:2.3,3.3,4.3,13.2,14.2,15.2/rA:19ClClClClClClSN2N2N2C3C3CCC3CHHH/rB:;;;;;;;;;s8s10;s8s9;s1s2s3s11;s4s5s6s12;s7s9s10;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.036844 0.000000 3.014907 3.017994 0.000000 5.089214 5.067036 6.877949 0.000000 5.955909 6.793976 7.447869 3.021355 0.000000 6.912955 6.339313 7.668490 3.012126 3.036781 0.000000 6.374943 6.298462 5.234186 6.770031 5.617237 5.464091 0.000000 3.106351 3.146885 4.080359 2.946377 3.708588 3.876308 4.519463 0.000000 5.141974 5.129543 5.272174 4.066419 3.192278 3.070041 2.741587 2.415597 0.000000 3.815700 3.759532 2.940752 5.269739 5.118535 5.176461 2.685946 2.420603 2.425656 0.000000 2.766392 2.758338 2.811475 4.314999 4.766237 4.917755 3.925882 1.374543 2.718262 1.346908 0.000000 4.340612 4.361725 5.099774 2.810893 2.754772 2.778838 3.975789 1.353492 1.363006 2.721982 2.293514 0.000000 1.862314 1.865805 1.838392 5.088254 6.002281 6.226119 5.164810 2.460123 4.251226 2.483090 1.533559 3.684252 0.000000 5.290187 5.351247 6.518674 1.834763 1.871744 1.863046 5.193790 2.486821 2.454879 4.256144 3.717346 1.534559 4.946502 0.000000 4.868404 4.821583 4.314421 5.103166 4.394787 4.335042 1.789346 2.731064 1.362618 1.379238 2.297933 2.299912 3.721795 3.693213 0.000000 7.597930 7.535960 6.937256 6.772102 5.122083 4.811385 1.884144 5.239918 2.894952 4.122777 5.106018 4.248081 6.541984 4.986647 2.821985 0.000000 7.437365 7.747460 7.172124 6.438068 4.386511 4.646036 2.479968 5.132418 2.791942 4.327062 5.162014 4.054570 6.630673 4.620798 3.007184 1.098254 0.000000 7.765654 7.355304 7.177269 6.359268 5.009981 4.079948 2.479701 5.111139 2.778075 4.313369 5.145016 4.033389 6.612909 4.607515 2.995409 1.098347 1.800078 0.000000 8.536443 8.458857 7.647876 7.864653 6.119769 5.789425 2.416518 6.298880 3.985982 4.972971 6.062740 5.343469 7.441399 6.071434 3.765327 1.100437 1.813311 1.813302 0.000000 C6H3Cl6N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.8673 AuxInfo=1/0/N:16,11,12,15,13,14,1,2,3,4,5,6,8,10,9,7/E:(2,3)(5,6)(7,8,9,10,11,12)(14,15)/CRV:2.3,3.3,4.3,13.2,14.2,15.2/rA:19ClClClClClClSN2N2N2C3C3CCC3CHHH/rB:;;;;;;;;;s8s10;s8s9;s1s2s3s11;s4s5s6s12;s7s9s10;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;; 0.3094878 0.1941666 0.1408711 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= 8515 NPrTT= 39119 LenC2= 6715 LenP2D= 19497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.32D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 211 211 211 211 211 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -3551.70678174776 -3551.58459792463 0.122183823131 -3551.89878064382 -0.314182719188 -3551.90675991189 -0.007979268065 -3551.95761319395 -0.050853282060 -3551.96231230282 -0.004699108872 -3551.96401466831 -0.001702365490 -3551.96405084646 -0.000036178152 -3551.96405942549 -0.000008579026 -3551.96426258083 -0.000203155347 -3551.96426144859 0.000001132245 -3551.96426300212 -0.000001553530 -3551.96426325268 -0.000000250561 -3551.96426328716 -0.000000034484 -3551.96426328773 -0.000000000568 -3551.96426328793 -0.000000000197 -3551.96426328803 -0.000000000106 -3551.96426328802 0.000000000010 -3551.96426329 18 3.541558920111e+03 -1.249307017744e+04 3.363852675201e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082009. IVT= 169456 IEndB= 169456 NGot= 939524096 MDV= 632986760 LenX= 632986760 LenY= 632937035 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= 24753 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311918794. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.97D-14 1.67D-09 XBig12= 4.99D+02 1.47D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.97D-14 1.67D-09 XBig12= 2.33D+02 3.25D+00. 57 vectors produced by pass 2 Test12= 1.97D-14 1.67D-09 XBig12= 2.36D+00 1.98D-01. 57 vectors produced by pass 3 Test12= 1.97D-14 1.67D-09 XBig12= 6.04D-03 9.36D-03. 55 vectors produced by pass 4 Test12= 1.97D-14 1.67D-09 XBig12= 4.22D-06 2.62D-04. 27 vectors produced by pass 5 Test12= 1.97D-14 1.67D-09 XBig12= 1.47D-09 6.07D-06. 3 vectors produced by pass 6 Test12= 1.97D-14 1.67D-09 XBig12= 6.52D-13 1.22D-07. 1 vectors produced by pass 7 Test12= 1.97D-14 1.67D-09 XBig12= 5.80D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 314 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.038 -17.544 202.048 0.072 0.129 119.716 311.181 -31.758 423.035 0.184 0.955 238.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1124.400S 2017-04-24T20:10:07.000+02:00 -100.73752 -100.73735 -100.73713 -100.73477 -100.73432 -100.73426 -88.14222 -14.06782 -14.06537 -14.06416 -10.10076 -10.09819 -10.05062 -10.05047 -10.05019 -9.94899 -9.21609 -9.21587 -9.21580 -9.21346 -9.21283 -9.21279 -7.74334 -7.04298 -7.04289 -7.04269 -7.04052 -7.03972 -7.03971 -7.02783 -7.02760 -7.02739 -7.02737 -7.02727 -7.02682 -7.02505 -7.02457 -7.02453 -7.02452 -7.02415 -7.02405 -5.76638 -5.76051 -5.75368 -1.00732 -0.90673 -0.89666 -0.86435 -0.85874 -0.78027 -0.77744 -0.77679 -0.77458 -0.76714 -0.70178 -0.68522 -0.64099 -0.58165 -0.56773 -0.56439 -0.49408 -0.47663 -0.45779 -0.44940 -0.44540 -0.42907 -0.42839 -0.42692 -0.40755 -0.39068 -0.36074 -0.35478 -0.34934 -0.33355 -0.31765 -0.31448 -0.31256 -0.31181 -0.30631 -0.30158 -0.29531 -0.29048 -0.28957 -0.28704 -0.27818 -0.27481 -0.26122 -0.25461 -0.24996 -0.14869 -0.13212 -0.10385 -0.10023 -0.06161 -0.06021 -0.05205 -0.03005 -0.02550 0.00272 0.03019 0.09136 0.10328 0.11566 0.14007 0.14077 0.14899 0.16433 0.17734 0.20427 0.23096 0.23135 0.24231 0.25554 0.26794 0.27619 0.29509 0.30210 0.30319 0.32258 0.33176 0.34577 0.35310 0.35908 0.36810 0.40833 0.41264 0.42105 0.42802 0.43656 0.49234 0.49735 0.50593 0.51546 0.52708 0.53530 0.55019 0.55607 0.56603 0.57581 0.59768 0.60340 0.61491 0.62106 0.62335 0.65176 0.66258 0.67139 0.67643 0.67857 0.69739 0.70087 0.71434 0.73205 0.73748 0.75099 0.75556 0.76804 0.77219 0.79198 0.81640 0.83596 0.87613 0.88168 0.92080 0.93397 0.95260 0.97676 0.99770 1.01797 1.04281 1.05066 1.06135 1.09681 1.11389 1.17101 1.29029 1.41196 1.42895 5.07393 5.08470 5.15288 5.83460 5.83869 5.84198 5.84266 5.86034 5.86591 5.86894 5.87032 5.87618 5.87761 5.88242 5.88401 5.88674 5.88840 5.88902 5.89251 5.89606 5.90015 7.40482 8.56946 8.63742 8.66213 8.68796 8.72174 8.73864 22.35567 22.38538 22.39672 22.49006 22.50968 22.52046 31.41884 31.49002 31.50394 191.66637 217.43964 217.52260 217.53923 217.56623 217.60795 217.62524 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl Cl Cl S N N N C C C C C C H H H 0.125210 0.120483 0.152530 0.161948 0.108418 0.116495 0.337256 0.064426 0.102036 0.081022 0.258901 0.289766 -0.782585 -0.779541 -0.375472 -0.817352 0.291168 0.291091 0.254199 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl Cl S N N N C C C C C C 0.125210 0.120483 0.152530 0.161948 0.108418 0.116495 0.337256 0.064426 0.102036 0.081022 0.258901 0.289766 -0.782585 -0.779541 -0.375472 0.019105 0.00000 -9.12996603e-01 1.15983449e+00 -2.44092907e-02 1.80037552e+02 -1.75443796e+01 2.02048223e+02 7.24050642e-02 1.28797898e-01 1.19715719e+02 -6.5351 -4.4496 -0.9367 -0.0031 -0.0021 -0.0020 8.3021 15.0264 59.9142 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9816 14.1056 59.9129 72.4615 80.0407 99.5341 102.0405 117.0338 157.5406 160.7319 170.5506 193.1053 215.1417 220.6416 231.7496 251.5877 278.9564 298.6971 303.2259 328.8435 374.1313 395.6092 437.0326 488.0570 605.9653 617.5366 645.0550 660.8783 702.3365 710.8754 760.9417 771.3192 779.3155 841.8778 899.4469 913.7269 981.2561 983.2174 1008.8336 1175.1893 1216.5013 1274.8621 1330.2858 1354.9282 1422.9084 1437.6094 1447.3114 1459.8377 3030.5749 3158.0714 3164.7265 24.4744 25.8685 7.0113 5.6391 21.6044 8.6870 7.1814 1.1689 10.9078 10.1009 31.8224 7.4760 19.0407 22.9467 9.3298 26.1662 24.8306 25.2632 22.4182 11.5728 30.3127 20.7133 15.3835 11.7555 13.4823 13.0159 9.0923 10.2040 13.1175 12.4998 12.6199 12.1705 12.4912 12.5974 13.6357 12.2849 3.2413 1.1945 1.7696 12.1668 11.5070 11.1515 6.5249 1.2594 8.1441 1.0507 1.1022 11.4393 1.0281 1.1048 1.1059 0.0009 0.0030 0.0148 0.0174 0.0815 0.0507 0.0441 0.0094 0.1595 0.1538 0.5454 0.1643 0.5193 0.6582 0.2952 0.9758 1.1384 1.3280 1.2145 0.7373 2.4999 1.9100 1.7311 1.6498 2.9168 2.9245 2.2290 2.6258 3.8123 3.7217 4.3054 4.2660 4.4697 5.2605 6.4995 6.0430 1.8388 0.6804 1.0611 9.9001 10.0331 10.6785 6.8032 1.3622 9.7151 1.2794 1.3603 14.3634 5.5635 6.4917 6.5257 0.0089 0.1992 0.5068 1.9264 0.2432 0.5831 1.5527 0.0154 0.0343 0.0017 0.3599 3.0375 0.0449 0.1101 0.3224 0.3288 0.1204 0.6763 0.8911 0.4657 0.3902 0.2033 2.9231 10.3766 5.2345 107.6011 37.7378 73.6208 184.7639 192.8113 65.8700 0.2203 47.9901 5.1695 11.7801 3.8203 20.8796 6.6991 27.9442 2.2262 268.6140 6.8596 26.8016 7.9718 265.5407 18.1381 66.4311 441.4921 9.5469 6.2519 5.5044 17 17 17 17 17 17 16 7 7 7 6 6 6 6 6 6 1 1 1 0.08 0.35 0.24 -0.09 -0.37 0.20 0.01 0.02 -0.43 0.01 0.01 -0.13 -0.04 -0.06 -0.10 0.04 0.05 -0.10 0.00 0.00 0.23 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 0.10 0.00 0.00 0.26 0.01 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