Gaussian 09 GINC-KIMIK2035 CBGUSER 000282632 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 348.56899999999973 0 1 AuxInfo=1/0/N:22,20,17,12,23,14,13,11,16,21,19,18,15,6,9,8,7,10,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:33ClClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s5;s7;s6;s8;s9;s2s11;s10s15;s12;s3s13s17;s14;s19;s4s19;s20;s4s22;s11;s12;s13;s14;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30542.inp" -scrdir="/scratch/" chk=000282632.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282632 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 35 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 19 19 20 20 21 22 22 23 10 15 18 21 23 6 7 10 8 12 9 11 9 13 14 16 15 24 17 25 18 26 19 27 16 28 18 29 20 21 22 30 31 23 32 33 1.718 1.7225 1.7256 1.3555 1.3585 1.4702 1.4388 1.3857 1.4392 1.3858 1.4882 1.3835 1.4839 1.3837 1.34 1.4091 1.4084 1.0892 1.4085 1.0893 1.4075 1.0905 1.4688 1.0973 1.3895 1.0924 1.3903 1.0907 1.4032 1.412 1.3963 1.0905 1.0968 1.4051 1.0881 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 21 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 1 1 5 7 7 15 6 6 17 8 8 18 9 9 19 2 2 11 10 10 15 12 12 18 3 3 13 14 14 20 19 19 22 4 4 19 20 20 23 4 4 22 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 7 10 10 8 12 12 9 11 11 9 13 13 8 14 14 5 16 16 15 24 24 17 25 25 18 26 26 19 27 27 11 16 16 15 28 28 18 29 29 13 17 17 20 21 21 22 30 30 19 31 31 23 32 32 22 33 33 118.2583 108.0569 133.0525 118.8904 108.0447 131.3252 120.6296 109.2602 121.3949 129.3446 109.3787 120.6014 130.0193 105.2563 124.9354 129.808 121.6143 117.6901 120.6956 117.5383 121.9807 120.4809 118.9146 121.8206 119.2648 117.411 122.1049 120.4835 125.5963 120.6773 113.7264 118.3036 118.9344 122.762 118.7186 120.2455 121.0359 119.5574 119.8405 120.6019 118.1494 118.966 122.8846 121.1006 120.3756 118.5017 119.1919 120.2242 120.5838 122.5612 116.2648 121.1734 118.847 120.6973 120.4557 122.6398 115.9643 121.3959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 23 23 21 21 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 5 5 11 11 5 5 9 9 6 6 13 13 6 6 9 9 7 7 8 8 1 1 5 5 7 7 24 24 6 6 25 25 8 8 26 26 9 9 27 27 2 2 11 11 12 12 29 29 14 14 21 21 14 14 20 20 19 19 30 30 20 20 32 32 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 21 21 23 23 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 31 22 33 8 12 8 12 9 11 9 11 1 16 1 16 9 13 9 13 17 25 17 25 8 14 8 14 15 24 15 24 7 14 7 14 18 26 18 26 19 27 19 27 15 28 15 28 2 16 2 16 18 29 18 29 3 17 3 17 20 21 20 21 10 28 10 28 3 13 3 13 22 30 22 30 4 31 4 31 23 32 23 32 4 33 4 33 0.0512 179.7786 -0.0508 179.9843 -0.0148 179.722 -179.869 -0.1323 0.3615 -179.8052 -179.7602 0.0731 -0.2289 179.7843 179.9294 -0.0574 -0.3388 179.3832 179.8909 -0.387 -179.6296 0.3083 0.0795 -179.9825 -0.553 179.2469 179.6311 -0.5691 -0.0323 179.926 179.7641 -0.2776 0.5441 -179.2423 -179.1436 1.0701 0.4387 -179.2831 -179.9036 0.3746 -179.0588 0.8638 0.6898 -179.3876 -179.984 0.0449 0.0032 -179.9678 179.9963 -0.0245 0.0373 -179.9835 0.1509 -179.9659 -179.7887 0.0945 179.7597 -0.2096 -0.5138 179.517 82.6354 -99.1027 -97.2919 80.9701 -179.9813 -0.0106 0.0396 -179.9896 179.9424 -0.0886 0.0601 -179.9709 178.3585 -1.798 0.0648 179.9083 -178.3657 1.92 -0.0592 -179.7735 -0.0646 179.9118 -179.9076 0.0689 0.0587 -179.9783 -179.9178 0.0452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 198 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 33 33 33 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= 14535 NPrTT= 72900 LenC2= 12123 LenP2D= 37947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.43D-05 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00508 0.01134 0.01519 0.01637 0.01691 0.01731 0.01767 0.01802 0.01902 0.01986 0.02047 0.02050 0.02053 0.02056 0.02090 0.02095 0.02098 0.02106 0.02107 0.02110 0.02136 0.02138 0.02159 0.02179 0.02189 0.02197 0.02199 0.02225 0.02299 0.04130 0.13827 0.15000 0.15997 0.15999 0.15999 0.16003 0.16007 0.16030 0.16067 0.16235 0.16802 0.18972 0.22093 0.22501 0.23069 0.23287 0.23547 0.23607 0.23670 0.24701 0.24946 0.24975 0.25005 0.25023 0.25073 0.25654 0.28368 0.30954 0.32371 0.33028 0.33275 0.33979 0.34040 0.34069 0.34581 0.34666 0.34759 0.34812 0.34913 0.34978 0.35058 0.35622 0.35788 0.36415 0.38319 0.40421 0.41473 0.41998 0.43148 0.43499 0.43628 0.44770 0.45270 0.46109 0.46302 0.46822 0.46951 0.48160 0.49117 0.51174 0.51824 0.52951 0.61004 RFO step: Lambda=-9.30356145D-08. 1 2 0.00069087 0.00000028 0.00000023 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.44926 3.43960 3.44805 2.57205 2.58391 2.78591 2.71513 2.65965 2.72021 2.66705 2.81721 2.66022 2.81354 2.66811 2.60397 2.66663 2.66177 2.06580 2.67219 2.06312 2.66169 2.06172 2.77887 2.07931 2.66470 2.06398 2.66485 2.06631 2.69273 2.69936 2.66291 2.06784 2.07408 2.67418 2.06793 2.07012 2.04791 1.88602 2.33666 2.06047 1.88960 2.28915 2.10385 1.90551 2.12286 2.25434 1.90236 2.09312 2.28504 1.84041 2.13466 2.30775 2.11947 2.03963 2.12409 2.05533 2.13331 2.09454 2.08485 2.11104 2.08723 2.06161 2.13086 2.09048 2.28702 2.01879 1.97728 2.07688 2.06576 2.14054 2.06302 2.10832 2.11185 2.07900 2.10606 2.09804 2.06749 2.07266 2.14303 2.16653 2.07669 2.03669 2.08594 2.09661 2.09977 2.17234 2.01765 2.09314 2.07731 2.10898 2.09677 2.14542 2.02307 2.11454 0.01852 -3.13364 0.01225 3.13546 -0.01788 3.08646 3.13389 -0.04495 0.03612 -3.13552 -3.11378 -0.00224 -0.01881 3.12512 3.13375 -0.00550 -0.00731 3.06414 -3.11634 -0.04489 -3.08137 0.04764 0.01915 -3.13502 -0.03972 3.12777 3.13487 0.01918 0.01029 -3.12849 3.11528 -0.02350 0.02845 3.14049 -3.03267 0.07936 0.03574 -3.08226 3.08952 -0.02849 -2.98630 0.13988 0.18901 -2.96799 -3.13461 0.00449 0.00474 -3.13935 3.13300 -0.01123 -0.01134 3.12762 0.01425 -3.14067 -3.11494 0.01333 3.13886 -0.00211 -0.02576 3.11647 0.64432 -2.58717 -2.48215 0.56954 -3.14031 0.00378 0.00390 -3.13519 3.11890 -0.02332 -0.00943 3.13153 3.08804 -0.00920 0.03446 -3.06278 -3.10006 0.05252 -0.04175 3.11084 -0.00743 -3.13175 3.08973 -0.03459 -0.01749 -3.13977 3.10695 -0.01532 -0.00007 -0.00002 -0.00003 -0.00006 0.00003 0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00008 0.00000 -0.00004 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00007 0.00002 0.00002 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00004 -0.00002 -0.00002 0.00004 -0.00004 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00003 0.00005 -0.00001 -0.00001 0.00000 0.00002 -0.00005 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00005 -0.00001 -0.00003 -0.00002 0.00001 0.00000 -0.00003 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-0.00009 -0.00017 0.00058 0.00019 0.00095 0.00030 0.00047 -0.00010 0.00007 0.00044 0.00034 -0.00042 -0.00053 0.00000 0.00006 -0.00004 0.00001 -0.00007 0.00007 0.00020 0.00034 0.00010 0.00005 0.00002 -0.00004 0.00003 -0.00010 -0.00015 -0.00028 -0.00057 -0.00087 -0.00047 -0.00078 0.00014 0.00009 0.00000 -0.00005 -0.00023 -0.00010 -0.00017 -0.00004 -0.00014 -0.00029 0.00017 0.00002 0.00018 0.00035 -0.00009 0.00008 -0.00005 -0.00013 0.00009 0.00001 -0.00015 0.00001 -0.00007 0.00009 3.44907 3.43961 3.44799 2.57194 2.58398 2.78597 2.71517 2.65962 2.72021 2.66701 2.81720 2.66025 2.81357 2.66810 2.60385 2.66662 2.66167 2.06576 2.67223 2.06310 2.66164 2.06171 2.77893 2.07930 2.66470 2.06393 2.66478 2.06629 2.69260 2.69945 2.66296 2.06783 2.07409 2.67409 2.06792 2.07011 2.04794 1.88599 2.33672 2.06043 1.88960 2.28917 2.10385 1.90555 2.12284 2.25433 1.90238 2.09314 2.28497 1.84039 2.13460 2.30784 2.11942 2.03956 2.12420 2.05528 2.13330 2.09460 2.08485 2.11101 2.08726 2.06153 2.13081 2.09060 2.28717 2.01889 1.97704 2.07681 2.06566 2.14072 2.06284 2.10851 2.11183 2.07894 2.10612 2.09805 2.06747 2.07257 2.14315 2.16667 2.07653 2.03668 2.08596 2.09664 2.09973 2.17232 2.01770 2.09311 2.07731 2.10892 2.09683 2.14539 2.02302 2.11462 0.01842 -3.13390 0.01247 3.13553 -0.01793 3.08654 3.13397 -0.04474 0.03606 -3.13534 -3.11395 -0.00216 -0.01899 3.12499 3.13370 -0.00550 -0.00717 3.06396 -3.11632 -0.04519 -3.08142 0.04768 0.01925 -3.13484 -0.03958 3.12725 3.13475 0.01839 0.01018 -3.12887 3.11546 -0.02359 0.02828 3.14107 -3.03247 0.08031 0.03604 -3.08179 3.08942 -0.02841 -2.98586 0.14022 0.18858 -2.96852 -3.13461 0.00455 0.00470 -3.13933 3.13293 -0.01115 -0.01115 3.12795 0.01435 -3.14062 -3.11492 0.01329 3.13888 -0.00221 -0.02590 3.11619 0.64376 -2.58805 -2.48262 0.56876 -3.14016 0.00387 0.00391 -3.13525 3.11867 -0.02342 -0.00960 3.13149 3.08789 -0.00949 0.03463 -3.06276 -3.09988 0.05287 -0.04184 3.11091 -0.00748 -3.13188 3.08982 -0.03458 -0.01765 -3.13976 3.10688 -0.01524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000017 0.002692 0.000691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.090443e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 19 19 20 20 21 22 22 23 10 15 18 21 23 6 7 10 8 12 9 11 9 13 14 16 15 24 17 25 18 26 19 27 16 28 18 29 20 21 22 30 31 23 32 33 1.8253 1.8202 1.8246 1.3611 1.3673 1.4742 1.4368 1.4074 1.4395 1.4113 1.4908 1.4077 1.4889 1.4119 1.378 1.4111 1.4086 1.0932 1.4141 1.0918 1.4085 1.091 1.4705 1.1003 1.4101 1.0922 1.4102 1.0934 1.4249 1.4284 1.4092 1.0943 1.0976 1.4151 1.0943 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 21 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 1 1 5 7 7 15 6 6 17 8 8 18 9 9 19 2 2 11 10 10 15 12 12 18 3 3 13 14 14 20 19 19 22 4 4 19 20 20 23 4 4 22 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 7 10 10 8 12 12 9 11 11 9 13 13 8 14 14 5 16 16 15 24 24 17 25 25 18 26 26 19 27 27 11 16 16 15 28 28 18 29 29 13 17 17 20 21 21 22 30 30 19 31 31 23 32 32 22 33 33 117.3365 108.0612 133.8805 118.056 108.2663 131.1589 120.5418 109.1779 121.6309 129.1643 108.9971 119.927 130.9229 105.4477 122.307 132.2241 121.4366 116.8619 121.7014 117.7619 122.2296 120.0083 119.4529 120.9535 119.5897 118.1215 122.0894 119.7754 131.0368 115.6684 113.2897 118.9963 118.3594 122.6442 118.2021 120.7977 121.0001 119.1181 120.6684 120.209 118.4582 118.7549 122.7868 124.1331 118.9856 116.6936 119.5158 120.1269 120.3081 124.4662 115.6031 119.928 119.0209 120.8356 120.136 122.9237 115.9133 121.1544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 23 23 21 21 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 5 5 11 11 5 5 9 9 6 6 13 13 6 6 9 9 7 7 8 8 1 1 5 5 7 7 24 24 6 6 25 25 8 8 26 26 9 9 27 27 2 2 11 11 12 12 29 29 14 14 21 21 14 14 20 20 19 19 30 30 20 20 32 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 21 21 23 23 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 19 31 22 33 8 12 8 12 9 11 9 11 1 16 1 16 9 13 9 13 17 25 17 25 8 14 8 14 15 24 15 24 7 14 7 14 18 26 18 26 19 27 19 27 15 28 15 28 2 16 2 16 18 29 18 29 3 17 3 17 20 21 20 21 10 28 10 28 3 13 3 13 22 30 22 30 4 31 4 31 23 32 23 32 4 33 4 1.0609 -179.5443 0.7017 179.6486 -1.0245 176.8412 179.5587 -2.5756 2.0697 -179.6519 -178.4067 -0.1282 -1.0779 179.0564 179.5504 -0.3153 -0.4189 175.5624 -178.5533 -2.572 -176.5492 2.7298 1.0975 -179.6235 -2.2758 179.2082 179.6148 1.0988 0.5896 -179.2491 178.4923 -1.3464 1.6303 179.9365 -173.759 4.5472 2.048 -176.6008 177.0167 -1.6321 -171.1024 8.0147 10.8293 -170.0536 -179.6 0.2572 0.2715 -179.8712 179.5076 -0.6433 -0.6499 179.1992 0.8163 -179.9471 -178.4727 0.7639 179.8432 -0.1207 -1.4757 178.5604 36.917 -148.2342 -142.2166 32.6322 -179.9263 0.2167 0.2236 -179.6333 178.6999 -1.3362 -0.5403 179.4236 176.9314 -0.5274 1.9746 -175.4842 -177.6205 3.0093 -2.3921 178.2377 -0.4256 -179.436 177.0285 -1.9819 -1.0023 -179.8955 178.0152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.56899999999973 AuxInfo=1/0/N:22,20,17,12,23,14,13,11,16,21,19,18,15,6,9,8,7,10,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:33ClClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s5;s7;s6;s8;s9;s2s11;s10s15;s12;s3s13s17;s14;s19;s4s19;s20;s4s22;s11;s12;s13;s14;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.355329 0.000000 7.307343 10.254854 0.000000 9.536135 9.277524 5.745663 0.000000 2.714293 4.506713 5.935317 6.952165 0.000000 3.312818 5.949407 4.489905 6.376611 1.470238 0.000000 4.037613 3.966404 6.319984 6.083706 1.438829 2.354406 0.000000 4.701141 6.321952 3.966532 4.968239 2.354501 1.439172 2.362017 0.000000 5.090218 5.288121 5.291150 4.684525 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74381 1.22404 0.97453 1.00921 1.09118 0.91318 1.79885 1.78801 1.80217 0.22705 0.22778 0.22749 0.88016 0.74380 0.91489 0.84515 0.61472 0.95529 0.74381 1.22404 0.97443 1.00969 1.08873 0.92220 1.79740 1.78927 1.80232 0.22724 0.22784 0.22758 0.86116 0.75839 0.91558 0.81472 0.65112 0.96177 0.74381 1.22405 0.97439 1.00975 1.08774 0.92372 1.78881 1.79797 1.80223 0.22789 0.22724 0.22763 0.75233 0.86790 0.91403 0.64503 0.82720 0.96296 1.15977 0.83033 0.89343 0.72650 0.99334 0.81422 1.11542 -0.02529 0.27871 0.19220 1.17426 0.81368 0.74938 0.40211 0.91939 0.91296 0.80432 -0.27465 -0.00980 0.20657 1.17430 0.81371 0.75300 0.42210 0.89893 0.93755 0.79248 -0.15719 -0.10558 0.22107 1.17433 0.81366 0.75418 0.46069 0.90801 0.92826 0.77784 -0.00870 -0.09466 0.22459 1.17431 0.81362 0.75049 0.48365 0.93451 0.90200 0.78554 -0.14864 0.01443 0.22127 1.17436 0.81370 0.76031 0.36500 0.91195 0.92145 0.78060 -0.11878 -0.27478 0.21777 1.17431 0.81380 0.73960 0.73278 0.93627 0.83145 0.84718 -0.04671 0.06369 0.25769 1.17427 0.81394 0.74513 0.55529 0.90616 0.95742 0.78967 0.02416 0.17924 0.22099 1.17433 0.81396 0.75043 0.56871 0.94957 0.93177 0.75564 0.22772 0.02957 0.23207 1.17429 0.81384 0.74837 0.56060 0.96278 0.91055 0.77370 0.15853 -0.05328 0.21195 1.17429 0.81389 0.74427 0.60592 0.92059 0.95634 0.75907 0.08496 0.19642 0.24209 1.17436 0.81391 0.75094 0.63325 0.91138 0.84931 0.83916 -0.00547 -0.04556 0.25350 1.17432 0.81401 0.74868 0.49841 0.95001 0.89201 0.79622 0.18118 -0.00259 0.21329 1.17435 0.81403 0.75185 0.51923 0.90526 0.95140 0.77224 -0.03389 0.16939 0.22622 1.17437 0.81389 0.75042 0.63994 0.84417 0.91722 0.83583 -0.01911 0.01515 0.25706 1.17432 0.81385 0.75483 0.41236 0.91898 0.77873 0.92583 -0.16185 0.24189 -0.16653 1.17439 0.81399 0.75693 0.52047 0.93246 0.74853 0.93831 0.03009 0.21918 0.18270 1.17441 0.81401 0.76271 0.54299 0.87407 0.76169 0.95524 0.15821 0.20993 0.20928 1.17438 0.81413 0.75788 0.49910 0.92849 0.75697 0.94026 -0.00723 0.23740 0.07946 1.17442 0.81419 0.76854 0.50312 0.95731 0.75268 0.87678 0.14810 0.21635 0.12862 0.51454 0.21601 0.51383 0.20308 0.51204 0.20402 0.51429 0.22246 0.50829 0.21669 0.51332 0.22798 0.51573 0.21581 0.51510 0.22111 0.51561 0.24416 0.51533 0.23762 -0.1291 0.7052 -2.1827 2.2974 -155.8499 -150.6932 -154.3158 5.6104 -11.5968 -2.4492 -2.2303 2.9264 -0.6962 5.6104 -11.5968 -2.4492 127.9811 24.0511 -7.5207 20.2281 -0.4818 -58.5709 41.1189 19.8539 -0.8279 -15.3265 -8734.4627 -4359.9969 -388.7515 329.5311 -285.6432 389.6747 -36.1816 -47.3407 -53.6530 -2433.0931 -1644.9697 -851.2909 -96.1284 -10.7866 94.6291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.56899999999973 AuxInfo=1/0/N:22,20,17,12,23,14,13,11,16,21,19,18,15,6,9,8,7,10,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:33ClClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s5;s7;s6;s8;s9;s2s11;s10s15;s12;s3s13s17;s14;s19;s4s19;s20;s4s22;s11;s12;s13;s14;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.529232 0.000000 7.494575 10.514674 0.000000 10.192923 9.075480 7.114854 0.000000 2.827034 4.637525 6.068195 7.384832 0.000000 3.417370 6.083821 4.618796 7.066829 1.474242 0.000000 4.146620 4.090816 6.454975 6.283086 1.436787 2.356089 0.000000 4.810711 6.456706 4.096696 5.665846 2.361307 1.439473 2.371000 0.000000 5.201514 5.407583 5.424323 5.002569 2.386240 2.384134 1.490806 1.488864 0.000000 1.825268 4.092494 7.237853 8.673323 1.407425 2.651542 2.438727 3.753222 3.704314 0.000000 4.661532 2.789730 7.844937 6.725011 2.483456 3.699877 1.407730 3.753916 2.618205 2.837357 0.000000 3.385747 7.233176 4.110099 8.079055 2.627555 1.411342 3.742711 2.475630 3.722530 3.379346 5.038652 0.000000 5.852262 7.851739 2.786121 5.456979 3.696475 2.468494 3.761827 1.411902 2.638968 5.044677 5.119059 2.861600 0.000000 6.520381 5.770321 6.020365 3.778080 3.693863 3.739771 2.513388 2.621635 1.377961 4.921900 3.117247 5.029513 3.341103 0.000000 4.082358 1.820159 8.742301 8.130177 2.817469 4.266393 2.411004 4.726102 3.847349 2.420815 1.408550 5.420559 6.133564 4.510756 0.000000 2.765947 2.782018 8.510245 9.025130 2.461587 3.895628 2.825538 4.760605 4.300503 1.411121 2.472887 4.770473 6.136413 5.277530 1.410097 0.000000 4.746562 8.500943 2.791682 7.929816 3.865738 2.440101 4.742374 2.838253 4.306228 4.769015 6.120733 1.414064 2.474599 5.433377 6.681285 6.141802 0.000000 5.791093 8.739743 1.824631 6.719350 4.246767 2.794297 4.719870 2.419099 3.861195 5.420714 6.124475 2.434925 1.408504 4.721464 6.950737 6.687114 1.410177 0.000000 7.777986 7.164854 5.784812 2.468501 4.974723 4.704309 3.929419 3.350496 2.592667 6.278931 4.571099 5.816755 3.490145 1.470515 5.968693 6.723173 5.890869 4.879093 0.000000 8.127720 8.157801 5.115542 2.843251 5.460298 4.898376 4.666753 3.516782 3.254275 6.812154 5.503939 5.792357 3.248670 2.558193 6.844478 7.434735 5.620041 4.483771 1.424931 0.000000 8.959921 7.756043 6.758234 1.361073 6.139375 5.962622 4.979796 4.624191 3.776109 7.388827 5.382133 7.082006 4.684317 2.497731 6.784840 7.690986 7.118054 6.041000 1.428441 2.428905 0.000000 9.497608 9.452051 5.565136 2.444499 6.854397 6.212988 6.060525 4.815637 4.635597 8.215372 6.848451 6.992068 4.287484 3.825594 8.209323 8.838111 6.626364 5.362647 2.448390 1.409151 2.761640 0.000000 10.411729 9.824000 6.558345 1.367346 7.667969 7.148996 6.714254 5.717356 5.321816 9.013955 7.335713 8.017151 5.264118 4.264009 8.738326 9.512627 7.692205 6.402008 2.797693 2.433735 2.330538 1.415117 0.000000 5.753814 2.910098 8.353374 6.187245 3.484960 4.549507 2.195029 4.311048 2.941444 3.930227 1.093173 5.936815 5.573904 2.930442 2.172375 3.453961 6.905901 6.726286 4.275875 5.352534 4.862985 6.602560 6.920333 0.000000 2.670711 7.295102 4.962976 9.120027 2.948669 2.183771 4.282455 3.471123 4.567048 3.232545 5.430494 1.091756 3.953247 5.922012 5.537498 4.634912 2.171666 3.423977 6.817051 6.834350 8.079934 8.056458 9.088053 6.423908 0.000000 6.884582 8.368137 2.895516 4.555176 4.553807 3.472050 4.331915 2.195552 2.973686 5.944098 5.583393 3.951742 1.091018 3.213301 6.741938 6.925924 3.451422 2.168055 2.907222 2.511012 3.963167 3.354685 4.273657 5.846682 5.043127 0.000000 6.815402 5.106382 7.098551 4.018036 4.053803 4.446263 2.669467 3.536239 2.103098 5.082037 2.735742 5.812299 4.397961 1.100326 4.129226 5.139367 6.369617 5.755925 2.156993 3.408002 2.684053 4.545900 4.750882 2.198346 6.609936 4.295672 0.000000 2.879019 2.914217 9.417069 10.095824 3.450307 4.818339 3.917725 5.793128 5.391433 2.182303 3.459784 5.521262 7.145987 6.359411 2.183518 1.092212 6.925954 7.598714 7.808368 8.514897 8.756679 9.918997 10.597373 4.349608 5.200985 7.973300 6.173827 0.000000 5.180101 9.413593 2.912669 8.878626 4.793284 3.436978 5.777692 3.931437 5.398751 5.529542 7.134708 2.184615 3.456583 6.520471 7.598909 6.932949 1.093446 2.176215 6.923521 6.566555 8.130909 7.479665 8.567894 7.957347 2.510938 4.339084 7.462211 7.623677 0.000000 7.488553 8.040830 4.641459 3.936425 4.978062 4.309183 4.400050 3.048444 3.073525 6.307786 5.371294 5.099885 2.782972 2.812368 6.613725 7.041883 4.926674 3.893564 2.189298 1.094252 3.431504 2.177017 3.430719 5.401772 6.113068 2.305006 3.761844 8.097204 5.847189 0.000000 9.019345 7.299103 7.493041 2.085244 6.226178 6.252452 4.970673 5.029247 3.993350 7.371046 5.145425 7.449392 5.286631 2.710049 6.502453 7.514411 7.625618 6.651656 2.193047 3.433708 1.097557 3.858570 3.305626 4.502275 8.388393 4.687708 2.504644 8.542822 8.661004 4.356846 0.000000 9.960939 10.275007 5.467733 3.422824 7.447640 6.679954 6.791079 5.346233 5.378584 8.803601 7.656766 7.301747 4.650682 4.732505 8.976477 9.512459 6.792612 5.519710 3.448274 2.182664 3.855053 1.094300 2.180591 7.483810 8.353952 3.747734 5.512702 10.579518 7.544115 2.522495 4.951400 0.000000 11.472877 10.877894 7.164160 2.092567 8.746431 8.178506 7.809006 6.744541 6.410056 10.099433 8.421509 8.983784 6.183114 5.357484 9.825005 10.607549 8.562084 7.227183 3.892578 3.436898 3.304790 2.192389 1.095459 7.977863 10.063749 5.149401 5.810841 11.691964 9.381098 4.352566 4.171601 2.531304 0.000000 0.2372776 0.1353256 0.0876643 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= 255 255 255 255 257 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 14535 NPrTT= 72900 LenC2= 11987 LenP2D= 37360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.02D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 254 254 255 255 255 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2163.30474849004 -2163.38445170005 -0.079703210010 -2163.56507581918 -0.180624119127 -2163.53854458260 0.026531236579 -2163.60966972721 -0.071125144610 -2163.61876936268 -0.009099635477 -2163.61897865575 -0.000209293068 -2163.61904422432 -0.000065568569 -2163.61905502607 -0.000010801754 -2163.61929473524 -0.000239709166 -2163.61929452685 0.000000208390 -2163.61929491871 -0.000000391863 -2163.61929536126 -0.000000442545 -2163.61929541145 -0.000000050195 -2163.61929541331 -0.000000001854 -2163.61929541340 -0.000000000093 -2163.61929541347 -0.000000000068 -2163.61929541348 -0.000000000007 -2163.61929541 18 2.157038875452e+03 -9.288135803058e+03 2.873021180112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367082. IVT= 247132 IEndB= 247132 NGot= 939524096 MDV= 229555315 LenX= 229555315 LenY= 229479798 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.07850945e-02 2.77448057e-01 -8.58731910e-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 33 17 17 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.024370033 -0.042371683 -0.001030206 -0.026577617 0.038516066 0.000796229 0.038874924 -0.024582800 0.000042749 0.006625177 0.000380918 0.009065560 0.018052205 0.005060886 0.000199329 -0.000172017 0.018328868 0.000281380 0.005510894 -0.012400242 -0.000330725 -0.012408403 0.008708576 -0.000253247 -0.024033707 -0.018832170 -0.000298073 0.005806424 0.031476906 0.000691077 -0.002434498 0.006203651 0.000066581 -0.003858605 -0.015155975 -0.000249842 0.010076783 -0.003902349 0.000233616 0.011488735 0.021144327 0.000524730 0.021382061 -0.014474248 -0.000268114 -0.005435367 -0.008795861 -0.000199979 -0.010964893 -0.007311648 -0.000336316 -0.013939795 0.018262691 0.000393965 -0.004398299 0.001332931 0.004190785 -0.002124284 -0.000351528 -0.007549083 0.001877228 0.001400161 0.003026613 0.008710985 -0.001217765 -0.004819351 0.006618768 -0.000369104 0.001954030 0.000280105 0.003158308 0.000058260 -0.001034094 -0.000317992 0.000012798 0.000471686 -0.001402123 -0.000174252 -0.004860989 0.000251608 0.000640518 -0.000428485 0.000313042 -0.000002926 0.001224192 -0.002104035 -0.000046453 -0.002183183 -0.000177805 -0.002179731 -0.000198273 -0.000231349 -0.000945198 0.002944636 -0.000678023 -0.003257301 -0.000522262 0.000137759 -0.000237423 0.042371683 0.011317331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2163.63993726431 -2163.63997093465 -0.000033670344 -2163.63997078682 0.000000147828 -2163.63997123850 -0.000000451681 -2163.63997137528 -0.000000136778 -2163.63997138850 -0.000000013223 -2163.63997138868 -0.000000000179 -2163.63997138874 -0.000000000060 -2163.63997138880 -0.000000000057 -2163.63997139 9 2.155848191653e+03 -9.193384488985e+03 2.826151934370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367082. IVT= 247132 IEndB= 247132 NGot= 939524096 MDV= 229555315 LenX= 229555315 LenY= 229479798 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.723012 -100.718471 -100.712618 -14.017958 -9.992246 -9.989228 -9.981212 -9.956584 -9.955477 -9.953246 -9.952257 -9.948656 -9.948408 -9.947079 -9.944593 -9.944587 -9.944225 -9.941686 -9.941139 -9.937173 -9.935727 -9.934643 -9.931119 -9.202027 -9.197451 -9.191624 -7.027765 -7.023328 -7.017381 -7.014056 -7.013730 -7.009425 -7.009061 -7.003682 -7.003292 -0.883999 -0.853306 -0.827187 -0.806975 -0.803796 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129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22401 0.97487 1.00961 1.09165 0.92229 1.79717 1.78826 1.80197 0.22761 0.22831 0.22781 0.85351 0.73994 0.90864 0.84931 0.68200 0.96593 0.74384 1.22401 0.97475 1.01002 1.09056 0.92550 1.79748 1.78763 1.80231 0.22761 0.22845 0.22783 0.85741 0.73130 0.91246 0.85216 0.67250 0.97324 0.74383 1.22402 0.97468 1.01014 1.08892 0.92742 1.78889 1.79618 1.80243 0.22838 0.22778 0.22788 0.74699 0.84011 0.91334 0.70058 0.83108 0.97950 1.15981 0.83029 0.89521 0.74423 0.98306 0.96123 0.96509 -0.01906 0.26109 0.20824 1.17429 0.81371 0.74891 0.43059 0.91080 0.90994 0.80434 -0.28985 -0.01096 0.19373 1.17433 0.81374 0.75139 0.45568 0.89569 0.92654 0.78980 -0.14306 -0.10412 0.22160 1.17435 0.81370 0.75223 0.47819 0.90253 0.91797 0.78251 0.02707 -0.10209 0.22152 1.17434 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0.92614 0.82060 0.85493 0.03868 0.22188 0.17457 1.17442 0.81402 0.76299 0.56238 0.87743 0.83905 0.86273 0.16450 0.20778 0.21599 1.17440 0.81412 0.75692 0.51481 0.92081 0.82901 0.86274 0.00004 0.15212 0.16211 1.17445 0.81417 0.77001 0.50903 0.95441 0.80628 0.81297 0.15669 0.18101 0.15966 0.51211 0.22011 0.51164 0.20491 0.51243 0.18926 0.51531 0.25179 0.50657 0.21217 0.51098 0.22846 0.51464 0.19790 0.51591 0.22814 0.51255 0.24762 0.51541 0.23453 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl Cl N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.036742 -0.039090 -0.052153 0.010797 0.314507 0.218419 0.032027 0.144573 0.322746 -0.305451 -0.336575 -0.416745 -0.317799 -0.414567 -0.134949 -0.272371 -0.246870 -0.155440 0.374623 -0.339427 -0.481285 -0.187099 -0.338682 0.267775 0.283454 0.298311 0.232895 0.281254 0.260565 0.287460 0.255953 0.239827 0.250058 0.00000 1.38049524e-01 -8.73309335e-02 -5.93560666e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3509 -0.2220 -1.5087 1.5648 -156.1336 -157.8460 -155.8837 1.3200 -8.6037 -0.1549 0.4875 -1.2249 0.7374 1.3200 -8.6037 -0.1549 152.8727 11.8795 9.0892 -3.6973 -22.3286 -48.0934 45.3639 15.7166 -1.8902 -14.4248 -8836.2312 -5190.6256 -351.8117 90.4886 -225.2634 225.8988 -211.6293 6.8228 -239.7129 -2714.6371 -1646.7234 -969.1494 -180.1148 -18.5932 37.2285 0 -2163.6399714 6.243E-9 3.603E-5 0.362467,-0.9106889,0.5482219,0.9813534,-6.39662,-0.1151651 C01 [X(C19H10Cl3N1)] 0.1380495 -0.0873309 -0.5935607 @ 0.000035916 0.000064458 0.000009787 0.000007184 -0.000013766 0.000000112 -0.000032472 0.000014575 -0.000000722 -0.000074029 0.000006489 0.000001143 -0.000064284 -0.000034692 -0.000015829 0.000020112 -0.000038111 0.000019243 0.000017285 0.000007219 -0.000023865 -0.000012519 -0.000029121 -0.000046433 0.000078289 0.000069644 0.000068272 0.000027908 -0.000012702 0.000008079 -0.000044228 0.000057906 0.000000345 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AuxInfo=1/0/N:22,20,17,12,23,14,13,11,16,21,19,18,15,6,9,8,7,10,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:33ClClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s5;s7;s6;s8;s9;s2s11;s10s15;s12;s3s13s17;s14;s19;s4s19;s20;s4s22;s11;s12;s13;s14;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000282632 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C19H10Cl3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.56899999999973 0 1 AuxInfo=1/0/N:22,20,17,12,23,14,13,11,16,21,19,18,15,6,9,8,7,10,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:33ClClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s5;s7;s6;s8;s9;s2s11;s10s15;s12;s3s13s17;s14;s19;s4s19;s20;s4s22;s11;s12;s13;s14;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31297.inp" -scrdir="/scratch/" chk=000282632-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 000282632 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 35 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000055 0.010904 0.003585 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.462400e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2047.7443602406 274 628 274 91 91 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.56899999999973 AuxInfo=1/0/N:22,20,17,12,23,14,13,11,16,21,19,18,15,6,9,8,7,10,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:33ClClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s5;s7;s6;s8;s9;s2s11;s10s15;s12;s3s13s17;s14;s19;s4s19;s20;s4s22;s11;s12;s13;s14;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.529232 0.000000 7.494575 10.514675 0.000000 10.192922 9.075480 7.114855 0.000000 2.827033 4.637525 6.068195 7.384833 0.000000 3.417369 6.083821 4.618796 7.066830 1.474242 0.000000 4.146620 4.090816 6.454975 6.283086 1.436787 2.356089 0.000000 4.810711 6.456707 4.096697 5.665846 2.361308 1.439474 2.371000 0.000000 5.201513 5.407582 5.424323 5.002569 2.386241 2.384134 1.490805 1.488864 0.000000 1.825268 4.092494 7.237853 8.673323 1.407424 2.651541 2.438726 3.753222 3.704313 0.000000 4.661531 2.789731 7.844937 6.725011 2.483456 3.699877 1.407730 3.753916 2.618205 2.837356 0.000000 3.385747 7.233176 4.110100 8.079055 2.627555 1.411342 3.742711 2.475630 3.722530 3.379346 5.038651 0.000000 5.852262 7.851739 2.786122 5.456979 3.696475 2.468494 3.761827 1.411901 2.638968 5.044677 5.119059 2.861599 0.000000 6.520380 5.770321 6.020365 3.778079 3.693864 3.739772 2.513387 2.621634 1.377961 4.921899 3.117248 5.029513 3.341102 0.000000 4.082358 1.820159 8.742302 8.130177 2.817470 4.266394 2.411005 4.726102 3.847349 2.420815 1.408550 5.420559 6.133564 4.510756 0.000000 2.765946 2.782019 8.510246 9.025130 2.461587 3.895629 2.825539 4.760606 4.300503 1.411121 2.472887 4.770473 6.136413 5.277530 1.410097 0.000000 4.746562 8.500943 2.791682 7.929816 3.865738 2.440101 4.742374 2.838254 4.306228 4.769015 6.120733 1.414064 2.474599 5.433377 6.681286 6.141803 0.000000 5.791093 8.739744 1.824632 6.719350 4.246768 2.794297 4.719869 2.419099 3.861196 5.420714 6.124475 2.434925 1.408504 4.721463 6.950738 6.687114 1.410177 0.000000 7.777986 7.164854 5.784813 2.468501 4.974723 4.704310 3.929419 3.350496 2.592667 6.278931 4.571100 5.816755 3.490145 1.470515 5.968693 6.723173 5.890870 4.879093 0.000000 8.127720 8.157801 5.115543 2.843251 5.460298 4.898376 4.666753 3.516781 3.254275 6.812153 5.503939 5.792357 3.248670 2.558192 6.844478 7.434735 5.620042 4.483770 1.424930 0.000000 8.959920 7.756043 6.758234 1.361072 6.139375 5.962623 4.979795 4.624190 3.776109 7.388826 5.382133 7.082006 4.684317 2.497731 6.784840 7.690986 7.118054 6.040999 1.428440 2.428904 0.000000 9.497607 9.452051 5.565137 2.444499 6.854398 6.212988 6.060525 4.815637 4.635597 8.215371 6.848451 6.992068 4.287484 3.825593 8.209323 8.838111 6.626364 5.362647 2.448390 1.409151 2.761639 0.000000 10.411729 9.824001 6.558345 1.367347 7.667970 7.148997 6.714254 5.717356 5.321817 9.013955 7.335714 8.017151 5.264119 4.264010 8.738326 9.512628 7.692205 6.402009 2.797694 2.433736 2.330538 1.415117 0.000000 5.753813 2.910098 8.353375 6.187245 3.484961 4.549508 2.195029 4.311048 2.941443 3.930226 1.093173 5.936815 5.573904 2.930442 2.172375 3.453962 6.905901 6.726286 4.275875 5.352533 4.862985 6.602559 6.920334 0.000000 2.670711 7.295103 4.962977 9.120027 2.948669 2.183771 4.282455 3.471123 4.567048 3.232545 5.430494 1.091757 3.953247 5.922012 5.537499 4.634913 2.171666 3.423978 6.817052 6.834350 8.079934 8.056458 9.088054 6.423908 0.000000 6.884581 8.368137 2.895517 4.555176 4.553807 3.472050 4.331915 2.195552 2.973686 5.944098 5.583393 3.951742 1.091018 3.213301 6.741938 6.925924 3.451422 2.168055 2.907223 2.511012 3.963167 3.354685 4.273657 5.846682 5.043127 0.000000 6.815402 5.106382 7.098552 4.018035 4.053804 4.446263 2.669467 3.536238 2.103098 5.082037 2.735743 5.812299 4.397960 1.100326 4.129227 5.139367 6.369617 5.755925 2.156992 3.408001 2.684053 4.545899 4.750882 2.198347 6.609936 4.295672 0.000000 2.879018 2.914217 9.417069 10.095824 3.450307 4.818339 3.917726 5.793129 5.391432 2.182303 3.459784 5.521262 7.145986 6.359411 2.183519 1.092212 6.925954 7.598715 7.808368 8.514897 8.756679 9.918997 10.597374 4.349609 5.200985 7.973300 6.173828 0.000000 5.180101 9.413594 2.912669 8.878626 4.793283 3.436978 5.777691 3.931437 5.398751 5.529542 7.134707 2.184615 3.456583 6.520471 7.598909 6.932949 1.093446 2.176215 6.923521 6.566555 8.130909 7.479666 8.567894 7.957347 2.510937 4.339084 7.462210 7.623677 0.000000 7.488553 8.040830 4.641459 3.936425 4.978062 4.309183 4.400049 3.048443 3.073525 6.307785 5.371294 5.099885 2.782971 2.812367 6.613725 7.041883 4.926674 3.893563 2.189298 1.094252 3.431503 2.177017 3.430719 5.401771 6.113068 2.305006 3.761844 8.097204 5.847189 0.000000 9.019344 7.299102 7.493042 2.085244 6.226179 6.252452 4.970673 5.029247 3.993350 7.371046 5.145425 7.449392 5.286631 2.710049 6.502453 7.514411 7.625618 6.651656 2.193047 3.433708 1.097558 3.858570 3.305627 4.502275 8.388394 4.687708 2.504644 8.542822 8.661004 4.356846 0.000000 9.960938 10.275007 5.467733 3.422824 7.447640 6.679954 6.791079 5.346232 5.378584 8.803600 7.656766 7.301746 4.650682 4.732505 8.976477 9.512459 6.792612 5.519710 3.448274 2.182664 3.855053 1.094300 2.180591 7.483810 8.353952 3.747734 5.512701 10.579517 7.544114 2.522494 4.951401 0.000000 11.472877 10.877894 7.164159 2.092567 8.746432 8.178506 7.809006 6.744541 6.410056 10.099433 8.421509 8.983784 6.183113 5.357484 9.825005 10.607549 8.562084 7.227182 3.892578 3.436898 3.304790 2.192389 1.095458 7.977862 10.063749 5.149401 5.810841 11.691964 9.381098 4.352566 4.171601 2.531305 0.000000 C19H10Cl3N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.56899999999973 AuxInfo=1/0/N:22,20,17,12,23,14,13,11,16,21,19,18,15,6,9,8,7,10,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:33ClClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s5;s7;s6;s8;s9;s2s11;s10s15;s12;s3s13s17;s14;s19;s4s19;s20;s4s22;s11;s12;s13;s14;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2372776 0.1353256 0.0876643 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= 14535 NPrTT= 72900 LenC2= 11987 LenP2D= 37360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.02D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 254 254 254 255 255 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2163.36318745524 -2163.42106081115 -0.057873355908 -2163.57094902737 -0.149888216217 -2163.53623404279 0.034714984573 -2163.62674201931 -0.090507976515 -2163.63943745794 -0.012695438629 -2163.63970394826 -0.000266490326 -2163.63979752483 -0.000093576570 -2163.63980690022 -0.000009375391 -2163.63992849235 -0.000121592122 -2163.63992760781 0.000000884533 -2163.63992873032 -0.000001122509 -2163.63992910789 -0.000000377569 -2163.63992917228 -0.000000064392 -2163.63992917560 -0.000000003320 -2163.63992917599 -0.000000000389 -2163.63992917600 -0.000000000008 -2163.63992917608 -0.000000000078 -2163.63992918 18 2.155848036153e+03 -9.193383597751e+03 2.826151272181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367526. IVT= 247576 IEndB= 247576 NGot= 939524096 MDV= 229554871 LenX= 229554871 LenY= 229479354 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= 37675 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720130075. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.31D+03 1.55D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.77D+02 1.83D+00. 99 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.67D+00 1.54D-01. 99 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 3.00D-03 4.80D-03. 92 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 8.09D-07 5.52D-05. 21 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.02D-10 8.29D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.76D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 512 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.466 -10.922 321.567 2.900 14.183 104.080 806.951 -53.658 690.943 1.560 53.380 180.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3526.700S 2018-03-30T21:54:37.000+02:00 -100.72304 -100.71847 -100.71265 -14.01795 -9.99225 -9.98923 -9.98121 -9.95658 -9.95547 -9.95325 -9.95226 -9.94866 -9.94841 -9.94709 -9.94459 -9.94458 -9.94423 -9.94168 -9.94114 -9.93717 -9.93572 -9.93464 -9.93112 -9.20205 -9.19745 -9.19165 -7.02779 -7.02333 -7.01740 -7.01408 -7.01376 -7.00942 -7.00906 -7.00371 -7.00332 -0.88399 -0.85331 -0.82719 -0.80698 -0.80380 -0.77191 -0.76532 -0.74086 -0.72683 -0.71194 -0.70316 -0.68095 -0.65980 -0.62776 -0.59530 -0.58904 -0.56810 -0.56553 -0.54614 -0.51687 -0.49784 -0.48200 -0.47082 -0.46638 -0.45417 -0.44138 -0.42829 -0.42468 -0.41833 -0.41269 -0.40816 -0.40062 -0.39823 -0.38598 -0.37545 -0.37439 -0.36544 -0.36025 -0.35635 -0.34534 -0.33531 -0.33387 -0.33002 -0.32777 -0.29906 -0.28869 -0.28820 -0.28208 -0.27828 -0.27651 -0.26466 -0.25647 -0.25017 -0.22313 -0.21556 -0.21403 -0.12792 -0.08652 -0.07875 -0.06119 -0.05807 -0.04862 -0.02904 -0.02494 -0.01045 0.00123 0.05718 0.07572 0.08364 0.09052 0.09860 0.10649 0.10972 0.11734 0.11944 0.12676 0.13296 0.13723 0.14213 0.14571 0.16006 0.16347 0.17393 0.18281 0.18400 0.19888 0.20330 0.21136 0.22306 0.22990 0.23389 0.23775 0.24854 0.25196 0.25256 0.26157 0.26605 0.27824 0.27926 0.28691 0.29645 0.30361 0.30757 0.31264 0.31325 0.32026 0.32779 0.33190 0.33516 0.33930 0.34343 0.35088 0.35358 0.36163 0.36634 0.36709 0.37160 0.37585 0.37852 0.38340 0.38534 0.38916 0.39130 0.39760 0.40142 0.40936 0.41748 0.42048 0.43002 0.44517 0.44864 0.45993 0.46782 0.48019 0.48547 0.49514 0.49938 0.51041 0.51749 0.52881 0.53430 0.54563 0.54797 0.56038 0.56777 0.58093 0.59302 0.60274 0.60558 0.61778 0.61904 0.63519 0.64304 0.64770 0.65369 0.66583 0.67398 0.67977 0.68700 0.69039 0.69452 0.72191 0.73556 0.75092 0.77027 0.78731 0.80069 0.82023 0.83410 0.85213 0.86596 0.86910 0.89600 0.91080 0.91672 0.93162 0.93956 0.95636 0.96180 0.98197 0.99297 1.01136 1.01688 1.05145 1.06092 1.08790 1.10319 1.12569 1.14135 1.15412 1.15749 1.16661 1.20450 1.20931 1.21945 1.24962 1.26347 1.28463 1.33385 1.34533 1.36798 1.40588 1.44248 1.47936 5.85542 5.86487 5.86657 5.89032 5.89788 5.89825 5.89993 5.90469 5.94597 8.78951 8.82027 8.87070 22.21975 22.39491 22.41361 22.46888 22.48878 22.53913 22.55644 22.56331 22.59222 22.61356 22.63374 22.66994 22.68622 22.70343 22.70721 22.71501 22.75542 22.77982 22.79589 31.49796 217.68857 217.72528 217.78641 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl Cl N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.036730 -0.039062 -0.052204 0.010724 0.314491 0.218687 0.031967 0.144700 0.322702 -0.305515 -0.336572 -0.416922 -0.317908 -0.414455 -0.134987 -0.272320 -0.246933 -0.155386 0.374570 -0.339471 -0.481151 -0.187153 -0.338575 0.267796 0.283488 0.298282 0.232887 0.281243 0.260576 0.287432 0.255915 0.239837 0.250045 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl N C C C C C C C C C C C C C C C C C C C -0.036730 -0.039062 -0.052204 0.010724 0.314491 0.218687 0.031967 0.144700 0.322702 -0.305515 -0.068776 -0.133434 -0.019626 -0.181568 -0.134987 0.008923 0.013642 -0.155386 0.374570 -0.052038 -0.225236 0.052684 -0.088530 0.00000 1.56302221e-01 1.22978392e-01 5.82583441e-01 4.12466322e+02 -1.09219557e+01 3.21567227e+02 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