Gaussian 09 GINC-KIMIK2024 CBGUSER 000279571 EM64L-G09RevD.01 22-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 332.6489031999997 0 1 AuxInfo=1/0/N:21,20,19,15,14,22,23,17,18,16,24,12,9,8,11,7,13,10,1,2,6,5,4,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:35ClFO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s8;s3s7s8;s1s7;s6;s4s9s11;s8;s9;s5s6;s12;s12;s14;s15s19;s16;s17;s18;s2s22s23;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18326.inp" -scrdir="/scratch/" chk=000279571.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 000279571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 16 16 16 14 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 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 6 6 6 7 7 8 8 8 9 9 11 12 12 14 14 15 15 16 17 17 18 18 19 19 20 21 21 21 22 22 23 23 11 24 10 13 16 7 12 16 10 11 9 10 14 13 15 13 17 18 19 25 20 26 21 22 27 23 28 20 29 30 31 32 33 24 34 24 35 1.6947 1.3347 1.2094 1.2069 1.2111 1.4308 1.4522 1.4385 1.5177 1.3505 1.408 1.4945 1.3979 1.4942 1.3968 1.5018 1.4075 1.4082 1.4028 1.0952 1.403 1.0951 1.4936 1.3957 1.089 1.3944 1.0933 1.3943 1.0914 1.0915 1.0965 1.1067 1.1035 1.3977 1.0896 1.3988 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 7 12 6 6 10 9 9 10 8 8 13 3 3 7 1 1 7 6 6 17 4 4 9 8 8 19 9 9 20 5 5 6 12 12 22 12 12 23 14 14 20 15 15 19 16 16 16 31 31 32 17 17 24 18 18 24 2 2 22 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 21 21 21 22 22 22 23 23 23 24 24 24 12 16 16 10 11 11 10 14 14 13 15 15 7 8 8 7 13 13 17 18 18 9 11 11 19 25 25 20 26 26 6 21 21 22 27 27 23 28 28 20 29 29 19 30 30 31 32 33 32 33 33 24 34 34 24 35 35 22 23 23 116.0803 122.8033 121.1066 117.4392 121.8268 120.7041 121.5791 119.7885 118.6285 121.0144 120.0275 118.9577 122.1642 122.0127 115.8218 122.1939 114.0493 123.7542 119.1323 120.0063 120.8597 123.3802 121.2389 115.3803 120.0285 119.5447 120.4267 119.9516 119.5601 120.4882 118.5487 124.4773 116.9497 119.7865 120.6769 119.5346 119.7131 120.2824 119.9905 120.1145 119.6442 120.2412 120.0876 119.6547 120.2576 113.9559 110.8818 109.8788 108.0819 107.3635 106.3395 118.2555 120.534 121.2091 118.3538 120.4451 121.201 118.4619 118.5149 123.023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 16 16 7 7 16 16 7 7 12 12 6 6 11 11 6 6 10 10 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 13 13 1 1 7 7 6 6 18 18 6 6 17 17 8 8 25 25 9 9 26 26 5 5 5 6 6 6 12 12 27 27 12 12 28 28 14 14 29 29 17 17 34 34 18 18 35 35 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 7 7 7 7 12 12 12 12 16 16 16 16 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 24 24 24 24 10 11 10 11 17 18 17 18 5 21 5 21 3 8 3 8 1 13 1 13 13 15 13 15 3 7 3 7 19 25 19 25 4 11 4 11 20 26 20 26 4 9 4 9 22 27 22 27 23 28 23 28 20 29 20 29 19 30 19 30 31 32 33 31 32 33 24 34 24 34 24 35 24 35 15 30 15 30 2 23 2 23 2 22 2 22 116.6032 -61.4219 -64.5233 117.4516 -42.1693 138.3049 138.9366 -40.5893 178.443 -3.2731 -2.7387 175.5452 13.215 -166.3809 -168.7366 11.6676 -2.8249 176.5542 179.2137 -1.4073 0.6053 -179.1863 179.8799 0.0883 169.1706 -11.2329 -10.1122 169.4844 0.2931 -179.5816 179.589 -0.2857 -170.6565 9.6124 9.1373 -170.5938 -0.3868 179.494 179.8173 -0.3019 -9.6584 170.079 170.917 -9.3456 179.4203 -1.0982 -1.0581 178.4234 -179.8905 1.4714 0.5919 -178.0461 -0.3766 179.741 179.497 -0.3854 0.3045 -179.7884 -179.5752 0.3319 133.6972 -104.0936 13.1727 -44.4741 77.7351 -164.9986 0.6933 -179.7313 -178.7941 0.7812 0.2138 -179.6246 178.8558 -0.9825 0.0773 -179.8292 179.959 0.0525 179.9917 0.1219 0.4193 -179.4504 179.5507 -0.5796 -0.6122 179.2575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 75227 LenC2= 12525 LenP2D= 39871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.62D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00506 0.00696 0.01101 0.01131 0.01332 0.01529 0.01579 0.01747 0.01780 0.01855 0.02006 0.02057 0.02065 0.02083 0.02084 0.02087 0.02103 0.02109 0.02113 0.02119 0.02127 0.02128 0.02133 0.02140 0.02391 0.02862 0.03901 0.04441 0.04747 0.07139 0.07676 0.15113 0.15870 0.15924 0.15998 0.15999 0.16000 0.16001 0.16006 0.16035 0.16129 0.16183 0.21626 0.21985 0.22006 0.22448 0.22682 0.23183 0.24320 0.24518 0.24921 0.24969 0.24985 0.24999 0.25016 0.25053 0.25184 0.26097 0.28362 0.29183 0.30293 0.30968 0.32236 0.32495 0.32783 0.33257 0.33342 0.34115 0.34224 0.34225 0.34442 0.34642 0.34648 0.34784 0.34866 0.34939 0.35026 0.36464 0.39581 0.39711 0.40234 0.41541 0.41574 0.42665 0.44593 0.45275 0.45465 0.45639 0.45737 0.46062 0.46137 0.47550 0.49650 0.54296 0.56123 0.85997 0.99795 1.01064 RFO step: Lambda=-1.16872617D-07. 1 2 3 0.00135603 0.00000107 0.00000000 0.00000073 0.00000029 0.00000029 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 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.39201 2.66065 2.39906 2.39650 2.37705 2.69417 2.74190 2.70777 2.84972 2.61306 2.68811 2.81485 2.67605 2.82735 2.67439 2.82087 2.67693 2.67699 2.66483 2.06818 2.66570 2.06789 2.87208 2.66437 2.06768 2.66231 2.06243 2.67855 2.06886 2.06901 2.08421 2.08576 2.08041 2.65512 2.06611 2.65708 2.06618 2.05569 2.12661 2.09660 2.04747 2.14447 2.08955 2.10798 2.09247 2.08268 2.11499 2.09175 2.07644 2.08894 2.13215 2.06177 2.10627 2.01787 2.15888 2.07690 2.10845 2.09782 2.12766 2.12370 2.03154 2.09483 2.06830 2.12004 2.09464 2.06647 2.12207 2.10482 2.13250 2.04510 2.09986 2.09529 2.08773 2.09389 2.09559 2.09368 2.09552 2.09405 2.09361 2.09715 2.09256 2.09348 1.97613 1.90773 1.88483 1.89510 1.91075 1.88745 2.06255 2.12212 2.09836 2.06898 2.11876 2.09542 2.06962 2.07047 2.14309 1.94527 -1.13349 -1.09708 2.10735 -0.74570 2.40244 2.29842 -0.83663 3.02652 -0.15614 -0.01354 3.08698 -0.02277 -3.13748 3.05806 -0.05666 -0.06724 3.09429 3.13864 0.01699 -0.01795 3.12695 3.13496 -0.00332 -3.05676 0.05724 0.07357 -3.09560 0.00088 3.13733 -3.12956 0.00689 -3.13830 -0.02209 0.00001 3.11622 0.00388 -3.13943 -3.13448 0.00540 0.01637 -3.09990 3.13894 0.02267 3.13310 -0.03517 -0.01499 3.09992 3.13499 0.00088 0.00001 -3.13409 0.00101 3.14002 -3.13528 0.00373 -0.00199 3.14061 3.14137 0.00079 2.61601 -1.55219 0.49735 -0.48381 1.63117 -2.60247 0.01618 3.13884 -3.09885 0.02381 0.01306 -3.13710 -3.13601 -0.00298 -0.00046 3.14012 -3.13947 0.00111 3.13449 -0.00276 0.01156 -3.12570 3.13406 -0.01188 0.00091 3.13816 -0.00004 -0.00001 -0.00004 -0.00006 0.00010 0.00001 -0.00006 -0.00011 -0.00004 -0.00006 0.00000 0.00002 0.00000 0.00002 0.00000 0.00006 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00004 -0.00006 0.00002 -0.00002 -0.00004 0.00006 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 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0.00018 0.00004 -0.00020 0.00010 -0.00013 0.00017 -0.00008 -0.00012 -0.00015 -0.00019 -0.00051 -0.00049 -0.00037 -0.00035 0.00005 0.00010 -0.00009 -0.00004 -0.00022 -0.00025 0.00042 0.00039 -0.00008 -0.00005 -0.00006 -0.00003 0.00003 0.00003 0.00001 0.00001 0.00004 0.00004 0.00008 0.00009 -0.00009 -0.00013 -0.00015 -0.00018 0.00106 0.00110 0.00101 0.00054 0.00058 0.00049 0.00008 0.00003 0.00004 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00005 0.00008 0.00005 0.00008 -0.00006 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00003 3.39187 2.66062 2.39898 2.39640 2.37716 2.69440 2.74165 2.70740 2.84953 2.61292 2.68813 2.81493 2.67605 2.82741 2.67440 2.82113 2.67701 2.67706 2.66487 2.06818 2.66574 2.06789 2.87210 2.66431 2.06769 2.66228 2.06241 2.67859 2.06887 2.06902 2.08422 2.08583 2.08043 2.65514 2.06616 2.65708 2.06622 2.05572 2.12625 2.09698 2.04733 2.14428 2.08986 2.10796 2.09250 2.08268 2.11505 2.09175 2.07638 2.08887 2.13234 2.06166 2.10637 2.01799 2.15868 2.07688 2.10855 2.09774 2.12777 2.12364 2.03150 2.09482 2.06832 2.12003 2.09463 2.06650 2.12205 2.10484 2.13241 2.04520 2.09990 2.09542 2.08755 2.09386 2.09563 2.09367 2.09551 2.09403 2.09364 2.09715 2.09253 2.09350 1.97640 1.90754 1.88481 1.89510 1.91066 1.88747 2.06262 2.12203 2.09838 2.06912 2.11861 2.09543 2.06967 2.07055 2.14295 1.94481 -1.13355 -1.09819 2.10664 -0.74391 2.40421 2.30081 -0.83426 3.02710 -0.15505 -0.01361 3.08743 -0.02228 -3.13729 3.05815 -0.05687 -0.06705 3.09382 3.13926 0.01694 -0.01770 3.12706 3.13514 -0.00328 -3.05697 0.05734 0.07344 -3.09543 0.00080 3.13720 -3.12971 0.00669 -3.13881 -0.02258 -0.00036 3.11587 0.00392 -3.13933 -3.13457 0.00536 0.01615 -3.10015 3.13936 0.02306 3.13302 -0.03522 -0.01505 3.09989 3.13502 0.00091 0.00003 -3.13408 0.00105 3.14007 -3.13520 0.00382 -0.00208 3.14048 3.14123 0.00061 2.61707 -1.55109 0.49836 -0.48327 1.63175 -2.60198 0.01625 3.13887 -3.09881 0.02381 0.01309 -3.13711 -3.13598 -0.00299 -0.00041 3.14020 -3.13943 0.00119 3.13443 -0.00281 0.01155 -3.12569 3.13407 -0.01188 0.00096 3.13819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000020 0.006396 0.001356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.781655e-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 R37 1 2 3 4 5 6 6 6 7 7 8 8 8 9 9 11 12 12 14 14 15 15 16 17 17 18 18 19 19 20 21 21 21 22 22 23 23 11 24 10 13 16 7 12 16 10 11 9 10 14 13 15 13 17 18 19 25 20 26 21 22 27 23 28 20 29 30 31 32 33 24 34 24 35 1.795 1.408 1.2695 1.2682 1.2579 1.4257 1.451 1.4329 1.508 1.3828 1.4225 1.4896 1.4161 1.4962 1.4152 1.4927 1.4166 1.4166 1.4102 1.0944 1.4106 1.0943 1.5198 1.4099 1.0942 1.4088 1.0914 1.4174 1.0948 1.0949 1.1029 1.1037 1.1009 1.405 1.0933 1.4061 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 7 12 6 6 10 9 9 10 8 8 13 3 3 7 1 1 7 6 6 17 4 4 9 8 8 19 9 9 20 5 5 6 12 12 22 12 12 23 14 14 20 15 15 19 16 16 16 31 31 32 17 17 24 18 18 24 2 2 22 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 21 21 21 22 22 22 23 23 23 24 24 24 12 16 16 10 11 11 10 14 14 13 15 15 7 8 8 7 13 13 17 18 18 9 11 11 19 25 25 20 26 26 6 21 21 22 27 27 23 28 28 20 29 29 19 30 30 31 32 33 32 33 33 24 34 34 24 35 35 22 23 23 117.7821 121.846 120.1265 117.3115 122.8691 119.7222 120.7785 119.8898 119.3286 121.1798 119.8486 118.9713 119.6875 122.1631 118.1307 120.6806 115.6154 123.6949 118.9974 120.8055 120.1961 121.9059 121.6789 116.3987 120.0251 118.5046 121.4696 120.0139 118.4001 121.5859 120.5972 122.1833 117.1758 120.3132 120.0511 119.6181 119.9712 120.0682 119.9592 120.0644 119.9803 119.9551 120.1577 119.8949 119.9474 113.2241 109.3052 107.9928 108.5815 109.4777 108.1427 118.1754 121.5887 120.2269 118.5439 121.3958 120.0584 118.5803 118.6291 122.7902 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 16 16 7 7 16 16 7 7 12 12 6 6 11 11 6 6 10 10 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 13 13 1 1 7 7 6 6 18 18 6 6 17 17 8 8 25 25 9 9 26 26 5 5 5 6 6 6 12 12 27 27 12 12 28 28 14 14 29 29 17 17 34 34 18 18 35 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 7 7 7 7 12 12 12 12 16 16 16 16 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 24 24 24 10 11 10 11 17 18 17 18 5 21 5 21 3 8 3 8 1 13 1 13 13 15 13 15 3 7 3 7 19 25 19 25 4 11 4 11 20 26 20 26 4 9 4 9 22 27 22 27 23 28 23 28 20 29 20 29 19 30 19 30 31 32 33 31 32 33 24 34 24 34 24 35 24 35 15 30 15 30 2 23 2 23 2 22 2 111.4556 -64.9443 -62.8579 120.7422 -42.7254 137.6494 131.6899 -47.9352 173.407 -8.9461 -0.7758 176.8711 -1.3046 -179.7646 175.2137 -3.2463 -3.8527 177.2899 179.8308 0.9734 -1.0286 179.1611 179.6199 -0.1905 -175.1397 3.2799 4.2155 -177.3649 0.0505 179.7556 -179.3105 0.3946 -179.8114 -1.2659 0.0006 178.5461 0.2222 -179.8762 -179.5924 0.3093 0.9379 -177.6112 179.8481 1.299 179.5136 -2.015 -0.8589 177.6125 179.6214 0.0503 0.0008 -179.5703 0.0581 179.91 -179.6381 0.2138 -0.1141 179.9437 179.9874 0.0452 149.8863 -88.9342 28.4963 -27.7205 93.459 -149.1105 0.9269 179.8425 -177.5511 1.3645 0.7485 -179.7423 -179.68 -0.1707 -0.0266 179.9156 -179.8785 0.0636 179.5931 -0.1582 0.6621 -179.0892 179.5684 -0.6804 0.0524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.6489031999997 AuxInfo=1/0/N:21,20,19,15,14,22,23,17,18,16,24,12,9,8,11,7,13,10,1,2,6,5,4,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:35ClFO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s8;s3s7s8;s1s7;s6;s4s9s11;s8;s9;s5s6;s12;s12;s14;s15s19;s16;s17;s18;s2s22s23;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.870095 0.000000 5.056835 7.676801 0.000000 2.873039 8.015454 5.349190 0.000000 4.756660 6.129657 4.066298 6.876504 0.000000 3.016527 5.543563 2.843706 4.794619 2.280580 0.000000 2.671021 6.297179 2.391744 3.591292 3.596320 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0.51610 0.23628 0.51607 0.23580 0.50889 0.24812 0.49764 0.20676 0.50445 0.23275 0.51154 0.22989 0.51101 0.22815 5.1128 -1.3780 -0.4993 5.3188 -134.7747 -136.8014 -157.1044 -9.9462 -11.3911 3.1228 8.1188 6.0921 -14.2109 -9.9462 -11.3911 3.1228 142.2292 -20.1393 -60.8111 29.0529 -35.9485 -11.0239 11.9400 -24.0977 -20.9692 -24.2160 -6468.9863 -1719.0122 -1989.7882 -360.4395 80.8183 138.4760 160.9524 57.2614 172.2931 -1516.8280 -1497.4466 -609.7720 180.2110 31.1357 -0.6337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.6489031999997 AuxInfo=1/0/N:21,20,19,15,14,22,23,17,18,16,24,12,9,8,11,7,13,10,1,2,6,5,4,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:35ClFO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s8;s3s7s8;s1s7;s6;s4s9s11;s8;s9;s5s6;s12;s12;s14;s15s19;s16;s17;s18;s2s22s23;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.165020 0.000000 5.172530 7.447674 0.000000 2.983978 8.250066 5.494519 0.000000 4.934046 6.225985 3.989265 7.069771 0.000000 3.093217 5.647190 2.795848 4.879764 2.338862 0.000000 2.768921 6.425993 2.404605 3.678607 3.636915 1.425691 0.000000 4.691810 8.380380 2.417391 3.699629 5.748338 3.855302 2.571189 0.000000 4.166344 8.552696 3.692840 2.419180 6.471189 4.355406 2.931362 1.422489 0.000000 4.173919 7.343155 1.269527 4.227509 4.300774 2.505913 1.508008 1.489555 2.531953 0.000000 1.794975 6.662154 3.641919 2.413473 4.685894 2.466679 1.382772 2.898947 2.540236 2.500768 0.000000 3.282138 4.196392 3.748259 5.400223 2.806731 1.450952 2.462978 4.807586 5.187676 3.536589 3.141730 0.000000 2.786935 7.761181 4.226828 1.268173 6.071397 3.854299 2.535857 2.542779 1.496169 2.959417 1.492743 4.527483 0.000000 6.107537 9.432958 2.864718 4.875015 6.654468 5.012947 3.866442 1.416107 2.456932 2.508095 4.314765 5.966266 3.836026 0.000000 5.294132 9.733719 4.870237 2.856498 7.865839 5.770620 4.346316 2.455659 1.415226 3.825284 3.837540 6.568497 2.508509 2.832558 0.000000 4.114965 6.495120 3.067716 5.944304 1.257879 1.432891 2.498310 4.568440 5.254416 3.169661 3.587965 2.499088 4.904117 5.536806 6.638980 0.000000 3.936605 3.698355 3.828002 5.505272 3.980437 2.470770 2.946570 4.743003 5.134381 3.656066 3.537256 1.416571 4.642788 5.784486 6.413406 3.643512 0.000000 3.654018 3.701540 5.045864 6.267204 2.891027 2.493449 3.662093 6.140286 6.415837 4.866584 4.119814 1.416601 5.564350 7.335403 7.789844 3.062746 2.456020 0.000000 6.919531 10.511176 4.273260 5.100659 8.011787 6.276046 5.018903 2.447937 2.830628 3.805008 5.179480 7.193914 4.326622 1.410168 2.451113 6.858973 6.940442 8.557331 0.000000 6.575105 10.646947 5.100805 4.266411 8.543020 6.593205 5.211098 2.828853 2.447433 4.318281 4.987408 7.451285 3.807883 2.449567 1.410627 7.331731 7.211109 8.755470 1.417428 0.000000 4.639004 7.975447 3.104993 5.942689 2.434894 2.520390 2.889638 4.306103 5.029783 3.164012 3.865996 3.865767 4.898547 5.113217 6.293735 1.519841 4.905650 4.502386 6.354920 6.864278 0.000000 4.762698 2.418504 5.161355 6.430306 4.936395 3.768156 4.309545 6.028279 6.315369 5.032764 4.704965 2.451673 5.735874 7.028742 7.511558 4.844524 1.409924 2.840761 8.116481 8.329496 6.207379 0.000000 4.539961 2.420009 6.117913 7.105773 4.093123 3.779406 4.829619 7.185206 7.403705 5.972555 5.164390 2.446545 6.514296 8.356601 8.726653 4.415022 2.832886 1.408833 9.542970 9.706761 5.886987 2.467977 0.000000 4.994963 1.407957 6.134965 7.147569 4.947293 4.239244 5.054397 7.105594 7.328399 6.007950 5.373963 2.788437 6.555696 8.193483 8.573289 5.118828 2.415103 2.419693 9.318889 9.487761 6.584459 1.405028 1.406066 0.000000 6.700874 9.516395 2.524986 5.827249 6.438768 5.099481 4.186023 2.163884 3.438932 2.689205 4.921106 6.054210 4.704485 1.094433 3.926748 5.431171 5.872617 7.419756 2.190374 3.451249 5.002956 7.115261 8.440081 8.278684 0.000000 5.333930 10.040430 5.819464 2.507878 8.521179 6.362012 4.949668 3.437015 2.161822 4.691738 4.160846 7.073394 2.682855 3.926588 1.094280 7.298003 6.935361 8.199464 3.453055 2.191881 6.990251 7.943233 9.079967 8.935561 5.020589 0.000000 4.247149 4.583918 3.170435 5.209472 4.429780 2.687513 2.715070 3.950717 4.455089 3.007652 3.390804 2.180880 4.244687 4.871269 5.669658 3.881926 1.094168 3.446676 5.998582 6.339287 4.916190 2.170239 3.926536 3.409739 4.952329 6.281679 0.000000 3.746677 4.586390 5.408238 6.536710 2.545441 2.723256 3.960126 6.515923 6.773949 5.224314 4.386883 2.178794 5.870453 7.727783 8.157134 2.868870 3.444474 1.091389 8.958759 9.146761 4.183909 3.932141 2.170629 3.413194 7.808355 8.546517 4.347733 0.000000 7.999501 11.368908 4.937088 6.172871 8.784305 7.184234 5.993795 3.440142 3.925416 4.681403 6.246183 8.104744 5.421372 2.174872 3.441639 7.674618 7.805534 9.484807 1.094793 2.181137 7.110269 8.958378 10.460493 10.197284 2.528628 4.359847 6.822174 9.893916 0.000000 7.467326 11.591065 6.173877 4.925841 9.630243 7.671025 6.277703 3.923723 3.439069 5.413126 5.962993 8.506923 4.681685 3.440415 2.174433 8.413234 8.229095 9.800117 2.181119 1.094872 7.904382 9.298787 10.724455 10.469948 4.358222 2.529538 7.348104 10.194186 2.510646 0.000000 4.071467 8.277308 3.263619 5.057372 3.304037 2.678175 2.557269 3.781816 4.276752 2.914138 3.227402 4.101611 4.087841 4.700508 5.481922 2.201891 5.089771 4.819360 5.812419 6.145002 1.102914 6.431589 6.216631 6.873614 4.809910 6.099423 5.025744 4.527908 6.641130 7.151569 0.000000 5.445298 8.436275 2.588212 6.385758 2.950220 3.052473 3.248142 4.082022 5.059090 2.996092 4.383079 4.372367 5.243360 4.610168 6.249064 2.153443 5.190884 5.183614 5.886743 6.599610 1.103737 6.523085 6.510459 7.055334 4.301834 7.072428 5.012208 5.008662 6.518856 7.632733 1.791777 0.000000 5.265043 8.532533 4.147951 6.765982 2.582781 3.366593 3.902365 5.356839 6.020826 4.262337 4.758153 4.579548 5.811477 6.118106 7.245271 2.134388 5.748510 4.940188 7.320493 7.818050 1.100907 6.971291 6.312082 7.175694 5.972925 7.894901 5.880674 4.400143 8.039784 8.830346 1.799485 1.785208 0.000000 5.544320 2.645158 5.624314 6.838393 5.907215 4.658933 5.006552 6.360172 6.636801 5.524708 5.352701 3.452224 6.184454 7.238565 7.714398 5.772447 2.190486 3.933826 8.234601 8.447433 7.075462 1.093338 3.450254 2.171679 7.320943 8.139025 2.523568 5.025212 9.017592 9.360422 7.272659 7.288029 7.899222 0.000000 5.200241 2.644219 7.116683 7.921740 4.644734 4.676875 5.781110 8.205159 8.382131 6.980113 6.048922 3.447136 7.413380 9.398207 9.702876 5.135795 3.925983 2.187509 10.587311 10.723433 6.580572 3.448970 1.093375 2.170844 9.479737 10.009160 5.019555 2.523478 11.515460 11.736759 6.938550 7.273029 6.860756 4.337331 0.000000 0.3659547 0.1434496 0.1332445 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= 262 262 262 262 262 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 75227 LenC2= 12446 LenP2D= 39542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.54D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 260 261 261 261 261 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1530.95142457074 -1530.07490516904 0.876519401696 -1530.93985122969 -0.864946060653 -1531.28460172555 -0.344750495853 -1531.34789110946 -0.063289383917 -1531.39209699693 -0.044205887463 -1531.39549711907 -0.003400122144 -1531.39720808510 -0.001710966030 -1531.39763772039 -0.000429635293 -1531.39765405094 -0.000016330544 -1531.39765579413 -0.000001743191 -1531.39760763450 0.000048159628 -1531.39760777465 -0.000000140150 -1531.39760805158 -0.000000276928 -1531.39760833658 -0.000000284997 -1531.39760837811 -0.000000041533 -1531.39760837980 -0.000000001693 -1531.39760838000 -0.000000000196 -1531.39760838008 -0.000000000080 -1531.39760838012 -0.000000000037 -1531.39760838 20 1.526467806175e+03 -7.881136134341e+03 2.680851536519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 939524096 MDV= 270034132 LenX= 270034132 LenY= 269960791 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.01154382e+00 -5.42159738e-01 -1.96440438e-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 34 35 17 9 8 8 8 7 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 1 -0.033847028 0.016245664 0.036226261 -0.041604867 -0.035913626 0.019350089 -0.016995101 0.006150139 -0.079245837 0.023995031 0.010657920 0.081265198 -0.064755919 0.015645765 -0.026146387 0.009004227 -0.004096148 0.004501826 -0.007956612 0.002463162 -0.033873503 -0.006279300 0.003536442 -0.002487818 -0.006247513 0.003865657 0.005432526 0.013386844 -0.008506353 0.080379670 0.033658399 -0.012967896 -0.002466115 0.006550862 0.010589096 -0.007915133 -0.019720877 -0.012211666 -0.078223271 0.003286754 -0.002331163 -0.012676825 0.008721842 -0.002471497 0.010208180 0.048721259 -0.020005043 0.023075929 0.004809748 0.002325825 -0.001780578 0.000067067 0.009093774 -0.001341226 0.002608111 -0.003263653 -0.013922910 0.008606092 -0.002905509 0.011329241 0.011301337 0.014820973 -0.011828161 0.002274540 -0.004347899 0.000343283 -0.003255858 0.002687528 0.000243635 0.026299153 0.022827269 -0.012089874 -0.001170082 0.000887542 0.000728277 -0.001480311 0.000885545 -0.000114353 0.003251715 -0.000426023 -0.001744442 0.000846905 -0.002151935 0.001357065 0.001589604 -0.001212974 -0.001383554 0.002056051 -0.001105880 0.000563882 0.002800017 -0.001759988 0.005034679 -0.002210156 -0.000302313 0.003122921 -0.003619050 -0.002074423 0.001791807 -0.002052302 -0.002976062 0.000897334 -0.002640582 -0.001652250 0.001388184 0.081265198 0.021323223 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1531.42588003579 -1531.42589079788 -0.000010762088 -1531.42589048161 0.000000316268 -1531.42589085660 -0.000000374988 -1531.42589087413 -0.000000017535 -1531.42589087915 -0.000000005015 -1531.42589087989 -0.000000000745 -1531.42589088006 -0.000000000172 -1531.42589088003 0.000000000030 -1531.42589088005 -0.000000000019 -1531.42589088 10 1.525062347733e+03 -7.817044967245e+03 2.649629304554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 939524096 MDV= 270034132 LenX= 270034132 LenY= 269960791 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= 36585 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 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 -100.736957 -24.278894 -18.794449 -18.789233 -18.758308 -14.072283 -10.030421 -10.028416 -10.026163 -10.010076 -10.004962 -9.999448 -9.970121 -9.961643 -9.960980 -9.950052 -9.949543 -9.948105 -9.946766 -9.932977 -9.929694 -9.929096 -9.927731 -9.912771 -9.215584 -7.041593 -7.028293 -7.026331 -1.107432 -0.991589 -0.983706 -0.973925 -0.901917 -0.833233 -0.821786 -0.799585 -0.763066 -0.725588 -0.718353 -0.707844 -0.703415 -0.673454 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22.610564 22.658148 22.669552 22.678634 22.710797 22.750179 22.750701 31.540589 41.512799 41.530140 41.551946 52.987350 217.766198 137.016824 37.167868 29.116321 29.116777 29.116939 22.044895 15.953760 15.954332 15.958375 15.953419 15.954296 15.957644 15.956505 15.951917 15.951879 15.955461 15.955533 15.953931 15.953888 15.954376 15.954452 15.954575 15.954527 15.954483 21.398744 20.479194 20.497271 20.499307 3.670842 2.526949 2.609178 2.496245 2.112951 1.890785 2.077342 1.679427 1.900985 1.692849 1.819261 1.703511 1.670238 1.740579 1.913217 1.598533 1.699495 1.640292 1.662038 1.614292 1.666681 1.380089 1.301282 2.112213 1.984386 1.497532 1.534430 1.459441 1.556955 1.238059 1.680649 1.509354 1.349046 1.305440 1.225295 2.351340 2.033139 2.016866 1.575932 1.672550 1.588249 1.734528 1.467116 1.634642 1.776377 1.640846 1.621832 1.819289 1.724029 2.412196 2.364922 2.033255 1.481527 1.309710 1.919057 1.331166 2.248128 2.422958 2.321532 1.872636 1.994382 1.615829 1.599022 1.860559 1.429177 2.735244 1.963370 2.054388 1.897788 2.385651 1.657973 1.424468 1.842417 1.795605 1.918528 1.440791 1.305990 1.356841 1.446516 1.779867 1.432026 1.312164 1.283091 2.001857 1.448340 1.456968 1.325449 1.732640 1.384632 1.464894 1.444351 1.090404 1.691327 1.719361 1.360819 1.971647 1.780508 1.571459 1.700294 1.495066 1.337187 1.750002 1.575878 1.844149 1.654907 1.722192 1.746091 1.898281 1.562243 1.717690 1.653079 1.516715 2.108551 1.561129 2.010042 1.656093 1.845607 1.850349 1.527340 2.068265 1.780203 1.636022 1.642184 2.064297 1.910165 2.066802 1.932075 2.110247 2.127173 1.991892 2.028512 1.811193 1.809558 2.152009 2.363162 2.499398 2.356020 2.185192 2.086961 2.002296 2.773437 2.507980 2.318678 1.995741 2.061599 2.242841 2.026675 2.274675 2.269707 2.313736 1.894348 3.351893 3.129650 2.765036 2.350406 2.309999 2.363786 2.495112 2.738793 2.333155 2.774053 2.368597 2.686245 2.441329 2.560274 2.249167 2.584784 2.599836 2.648344 2.474449 2.535141 2.595087 2.556639 2.805125 2.716982 2.767466 3.293109 2.827357 2.907091 2.835037 2.950760 2.930585 2.909330 2.959261 3.034588 2.998278 2.902908 2.989780 2.872432 2.639693 3.041326 2.919505 2.854383 3.034673 2.963226 2.974077 2.862157 2.858428 3.080007 2.893677 2.645637 2.930367 2.799993 3.366153 2.744987 3.090810 2.835993 2.932019 2.946222 4.395219 5.118149 5.148451 5.271546 6.411905 16.513347 16.576547 16.502801 34.902246 57.412382 57.407891 57.404793 57.410134 57.406113 57.403665 57.402405 57.407365 57.412861 57.392883 57.394528 57.395065 57.397551 57.397760 57.402463 57.390440 57.383718 57.381767 80.070973 105.844669 105.844212 105.840008 135.434525 562.019497 1.525062347733D+03 PT7143.300S 2018-03-22T15:02:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl F O O O N 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 H 0.137588 -0.168893 -0.137118 -0.124481 -0.197126 -0.322151 0.492291 0.293900 0.274718 -0.094753 -0.679211 0.434402 0.003565 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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 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 -100.73696 -24.27889 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74386 1.22398 0.97529 1.00899 1.10054 0.91614 1.79515 1.79874 1.79294 0.22746 0.22769 0.22769 0.83154 0.87116 0.80300 0.76830 0.88167 0.72543 1.13099 0.86132 1.02611 0.91674 1.23084 1.31713 1.36807 0.41031 0.44724 0.49271 1.13256 0.85908 0.97887 0.87350 1.28333 1.00423 1.06802 0.38917 0.35360 0.22037 1.13258 0.85907 0.98227 0.86850 1.29188 0.99283 1.06474 0.40348 0.35016 0.21542 1.13254 0.85915 0.97663 0.86330 1.08809 1.20611 1.07870 0.24257 0.41012 0.36235 1.15916 0.83099 0.81145 0.77547 0.94172 1.04545 1.10286 0.08218 0.24278 0.31409 1.17438 0.81382 0.75476 0.37964 0.83267 0.81205 0.91876 -0.02417 0.19731 -0.33960 1.17432 0.81373 0.75022 0.48796 0.89381 0.80171 0.92283 -0.08214 0.19392 -0.27522 1.17434 0.81372 0.75235 0.49724 0.90642 0.79696 0.90787 -0.02527 0.19744 -0.29928 1.17456 0.81360 0.78479 0.39691 0.90654 0.72728 0.85592 0.14752 0.17385 0.11321 1.17453 0.81361 0.73679 0.86250 0.84597 0.80611 0.87168 0.20832 0.22332 0.08127 1.17437 0.81406 0.76032 0.34367 0.84560 0.89206 0.83348 -0.08878 -0.17790 0.15635 1.17453 0.81369 0.78484 0.33953 0.88912 0.73658 0.87254 0.15979 0.17602 0.05256 1.17439 0.81396 0.75622 0.56622 0.90128 0.74633 0.95999 0.06204 0.18957 0.20069 1.17439 0.81397 0.75680 0.56282 0.89288 0.74758 0.96763 0.06632 0.18749 0.19006 1.17463 0.81407 0.79900 0.25058 0.89591 0.79954 0.75483 0.03661 0.13388 0.12626 1.17437 0.81403 0.75500 0.53177 0.92032 0.90667 0.79131 0.15616 0.03223 0.21943 1.17439 0.81404 0.75782 0.53143 0.88675 0.95982 0.76357 0.03479 0.18560 0.18904 1.17443 0.81411 0.75829 0.53981 0.91263 0.75889 0.92761 0.08049 0.22110 0.03703 1.17443 0.81411 0.75869 0.54235 0.92843 0.75522 0.91330 0.15478 0.21721 -0.03625 1.17417 0.81429 0.72631 0.72180 0.89161 0.91679 0.93860 0.16957 0.21276 0.21287 1.17434 0.81414 0.75010 0.54855 0.88362 0.95090 0.79933 0.05704 0.16393 0.22386 1.17434 0.81414 0.75075 0.55222 0.93125 0.89932 0.80264 0.16602 0.03846 0.23695 1.17454 0.81399 0.78288 0.32626 0.78303 0.87479 0.82367 -0.00120 -0.07486 0.16706 0.50963 0.19736 0.50896 0.19554 0.51448 0.23336 0.51175 0.21786 0.51400 0.23908 0.51398 0.23864 0.50840 0.25334 0.50106 0.21992 0.50446 0.23148 0.50897 0.23233 0.50886 0.23085 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl F O O O N 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 H 0.080436 -0.201461 -0.162740 -0.160934 -0.219563 -0.306158 0.480392 0.318852 0.278207 -0.094195 -0.624091 0.446777 0.000780 -0.370703 -0.359930 0.214680 -0.301294 -0.297249 -0.224393 -0.222279 -0.778758 -0.365795 -0.366093 0.329834 0.293019 0.295494 0.252160 0.270392 0.246920 0.247382 0.238252 0.279015 0.264056 0.258703 0.260282 0.00000 2.35207175e+00 -2.20275570e-01 -3.14582487e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9784 -0.5599 -0.7996 6.0575 -132.7960 -138.2647 -159.8163 -8.7880 -13.5679 3.4804 10.8296 5.3609 -16.1906 -8.7880 -13.5679 3.4804 197.6623 -14.0421 -75.1669 22.5075 -16.7696 -20.9481 19.4018 -13.7739 -20.6476 -25.9321 -6869.9137 -1547.6847 -2108.0641 -458.4443 84.8161 112.0972 128.7967 28.2386 140.1628 -1603.4233 -1588.8697 -603.8563 190.4214 33.4449 5.3618 0 -1531.4258909 3.831E-9 3.821E-5 8.0515715,3.9857319,-12.0373035,-6.5336883,-10.0873682,2.5876278 C01 [X(C18H11Cl1F1N1O3)] 2.3520717 -0.2202756 -0.3145825 @ 0.000016685 -0.000016564 -0.000030286 0.000011809 0.000009749 0.000001228 -0.000013020 0.000024508 0.000042382 -0.000026126 0.000005619 -0.000054130 -0.000096587 -0.000004049 -0.000040470 -0.000111563 -0.000016661 -0.000058310 0.000134585 0.000007890 0.000009469 0.000022340 0.000000485 0.000015182 -0.000006424 0.000009604 -0.000025665 -0.000047227 -0.000030439 -0.000043187 -0.000138866 0.000081083 -0.000016403 0.000030330 0.000070241 -0.000004001 0.000084888 -0.000036194 0.000071125 -0.000013534 0.000006612 -0.000011572 -0.000003758 0.000009821 0.000019199 0.000120718 -0.000056702 0.000127061 -0.000012066 -0.000030288 0.000012844 -0.000022764 0.000006364 -0.000000680 0.000006116 -0.000007048 -0.000009419 0.000009178 -0.000006095 0.000002960 0.000006345 0.000011781 0.000001470 0.000035457 0.000037185 -0.000004771 0.000050242 -0.000008070 -0.000017334 -0.000044636 -0.000019607 0.000024056 -0.000000672 -0.000009626 -0.000000357 0.000000866 -0.000000544 -0.000002185 0.000000046 -0.000015310 0.000003797 0.000000663 0.000006231 -0.000000234 -0.000001532 -0.000003467 -0.000004637 0.000003626 0.000005528 0.000002439 0.000011446 0.000001649 -0.000004182 0.000004594 -0.000025763 -0.000018290 -0.000007028 -0.000007385 0.000000998 0.000004835 -0.000014427 0.000005667 -0.000008967 0.000013887 0.000006236 332.6489031999997 AuxInfo=1/0/N:21,20,19,15,14,22,23,17,18,16,24,12,9,8,11,7,13,10,1,2,6,5,4,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:35ClFO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s8;s3s7s8;s1s7;s6;s4s9s11;s8;s9;s5s6;s12;s12;s14;s15s19;s16;s17;s18;s2s22s23;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000279571 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H11ClFNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.6489031999997 0 1 AuxInfo=1/0/N:21,20,19,15,14,22,23,17,18,16,24,12,9,8,11,7,13,10,1,2,6,5,4,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:35ClFO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s8;s3s7s8;s1s7;s6;s4s9s11;s8;s9;s5s6;s12;s12;s14;s15s19;s16;s17;s18;s2s22s23;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19178.inp" -scrdir="/scratch/" chk=000279571-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 000279571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 16 16 16 14 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 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000055 0.070945 0.021178 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.321158e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2110.9273593702 270 632 270 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.6489031999997 AuxInfo=1/0/N:21,20,19,15,14,22,23,17,18,16,24,12,9,8,11,7,13,10,1,2,6,5,4,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:35ClFO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s8;s3s7s8;s1s7;s6;s4s9s11;s8;s9;s5s6;s12;s12;s14;s15s19;s16;s17;s18;s2s22s23;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.165020 0.000000 5.172530 7.447674 0.000000 2.983978 8.250066 5.494519 0.000000 4.934046 6.225985 3.989265 7.069771 0.000000 3.093217 5.647190 2.795849 4.879764 2.338863 0.000000 2.768922 6.425993 2.404605 3.678607 3.636915 1.425691 0.000000 4.691810 8.380380 2.417391 3.699629 5.748338 3.855302 2.571189 0.000000 4.166344 8.552696 3.692840 2.419180 6.471190 4.355406 2.931362 1.422489 0.000000 4.173920 7.343155 1.269527 4.227509 4.300774 2.505914 1.508008 1.489554 2.531953 0.000000 1.794975 6.662154 3.641919 2.413472 4.685895 2.466679 1.382773 2.898947 2.540237 2.500768 0.000000 3.282137 4.196392 3.748259 5.400223 2.806732 1.450952 2.462978 4.807586 5.187676 3.536589 3.141729 0.000000 2.786935 7.761180 4.226828 1.268172 6.071398 3.854300 2.535857 2.542779 1.496169 2.959417 1.492742 4.527483 0.000000 6.107537 9.432958 2.864718 4.875015 6.654468 5.012947 3.866442 1.416107 2.456933 2.508095 4.314765 5.966266 3.836026 0.000000 5.294133 9.733719 4.870237 2.856498 7.865840 5.770621 4.346317 2.455660 1.415227 3.825284 3.837541 6.568497 2.508510 2.832559 0.000000 4.114965 6.495120 3.067716 5.944304 1.257879 1.432891 2.498310 4.568439 5.254417 3.169661 3.587965 2.499088 4.904117 5.536805 6.638980 0.000000 3.936605 3.698355 3.828002 5.505272 3.980438 2.470770 2.946571 4.743003 5.134381 3.656067 3.537256 1.416572 4.642788 5.784487 6.413407 3.643513 0.000000 3.654018 3.701540 5.045865 6.267204 2.891027 2.493449 3.662093 6.140286 6.415837 4.866585 4.119814 1.416602 5.564350 7.335403 7.789845 3.062747 2.456020 0.000000 6.919532 10.511176 4.273261 5.100659 8.011788 6.276047 5.018903 2.447938 2.830628 3.805008 5.179481 7.193914 4.326622 1.410169 2.451113 6.858973 6.940442 8.557332 0.000000 6.575105 10.646947 5.100806 4.266411 8.543021 6.593206 5.211098 2.828854 2.447433 4.318281 4.987408 7.451285 3.807883 2.449567 1.410626 7.331732 7.211110 8.755471 1.417428 0.000000 4.639004 7.975447 3.104994 5.942689 2.434895 2.520390 2.889637 4.306103 5.029783 3.164012 3.865996 3.865768 4.898547 5.113216 6.293735 1.519841 4.905651 4.502386 6.354920 6.864278 0.000000 4.762698 2.418505 5.161354 6.430305 4.936395 3.768156 4.309544 6.028279 6.315369 5.032764 4.704964 2.451673 5.735873 7.028741 7.511558 4.844524 1.409923 2.840761 8.116481 8.329496 6.207379 0.000000 4.539960 2.420009 6.117912 7.105772 4.093123 3.779405 4.829619 7.185205 7.403704 5.972555 5.164389 2.446545 6.514295 8.356601 8.726653 4.415021 2.832886 1.408832 9.542970 9.706761 5.886987 2.467977 0.000000 4.994963 1.407957 6.134965 7.147570 4.947293 4.239244 5.054397 7.105594 7.328399 6.007950 5.373963 2.788437 6.555696 8.193483 8.573289 5.118828 2.415102 2.419693 9.318889 9.487761 6.584459 1.405028 1.406066 0.000000 6.700874 9.516395 2.524986 5.827249 6.438769 5.099482 4.186023 2.163884 3.438933 2.689205 4.921106 6.054211 4.704486 1.094432 3.926748 5.431172 5.872618 7.419757 2.190374 3.451250 5.002957 7.115261 8.440081 8.278685 0.000000 5.333930 10.040431 5.819464 2.507878 8.521179 6.362012 4.949668 3.437015 2.161822 4.691737 4.160845 7.073394 2.682855 3.926588 1.094280 7.298003 6.935360 8.199464 3.453055 2.191880 6.990250 7.943233 9.079966 8.935561 5.020589 0.000000 4.247149 4.583918 3.170436 5.209472 4.429781 2.687513 2.715071 3.950718 4.455089 3.007653 3.390804 2.180880 4.244687 4.871269 5.669658 3.881926 1.094168 3.446676 5.998583 6.339287 4.916191 2.170238 3.926535 3.409739 4.952330 6.281679 0.000000 3.746677 4.586390 5.408238 6.536709 2.545441 2.723255 3.960125 6.515922 6.773949 5.224314 4.386883 2.178793 5.870453 7.727782 8.157134 2.868870 3.444474 1.091389 8.958760 9.146761 4.183910 3.932141 2.170629 3.413194 7.808356 8.546517 4.347733 0.000000 7.999501 11.368908 4.937088 6.172871 8.784306 7.184234 5.993795 3.440142 3.925416 4.681402 6.246183 8.104744 5.421373 2.174872 3.441639 7.674618 7.805534 9.484808 1.094793 2.181137 7.110269 8.958377 10.460492 10.197283 2.528628 4.359847 6.822174 9.893915 0.000000 7.467325 11.591065 6.173877 4.925841 9.630243 7.671024 6.277703 3.923724 3.439068 5.413125 5.962992 8.506923 4.681685 3.440415 2.174432 8.413234 8.229095 9.800117 2.181118 1.094872 7.904382 9.298786 10.724454 10.469948 4.358222 2.529537 7.348104 10.194186 2.510647 0.000000 4.071467 8.277308 3.263619 5.057372 3.304038 2.678176 2.557269 3.781816 4.276753 2.914138 3.227402 4.101611 4.087841 4.700508 5.481922 2.201892 5.089772 4.819361 5.812420 6.145003 1.102914 6.431589 6.216630 6.873614 4.809910 6.099423 5.025745 4.527908 6.641130 7.151569 0.000000 5.445298 8.436275 2.588211 6.385757 2.950221 3.052473 3.248142 4.082021 5.059090 2.996092 4.383080 4.372368 5.243361 4.610168 6.249064 2.153443 5.190884 5.183615 5.886743 6.599610 1.103737 6.523085 6.510459 7.055334 4.301834 7.072428 5.012209 5.008663 6.518856 7.632733 1.791778 0.000000 5.265042 8.532533 4.147951 6.765982 2.582781 3.366593 3.902364 5.356839 6.020827 4.262338 4.758153 4.579548 5.811477 6.118107 7.245272 2.134388 5.748510 4.940188 7.320494 7.818051 1.100907 6.971291 6.312081 7.175694 5.972926 7.894901 5.880675 4.400142 8.039784 8.830346 1.799485 1.785209 0.000000 5.544320 2.645159 5.624314 6.838393 5.907215 4.658932 5.006552 6.360171 6.636800 5.524708 5.352701 3.452224 6.184453 7.238565 7.714398 5.772447 2.190486 3.933827 8.234601 8.447433 7.075462 1.093338 3.450254 2.171680 7.320943 8.139024 2.523567 5.025212 9.017592 9.360421 7.272660 7.288029 7.899222 0.000000 5.200241 2.644218 7.116683 7.921740 4.644734 4.676875 5.781110 8.205158 8.382131 6.980114 6.048922 3.447135 7.413380 9.398207 9.702877 5.135795 3.925983 2.187509 10.587311 10.723433 6.580573 3.448970 1.093375 2.170843 9.479738 10.009160 5.019555 2.523478 11.515460 11.736759 6.938550 7.273029 6.860756 4.337332 0.000000 C18H11ClFNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.6489031999997 AuxInfo=1/0/N:21,20,19,15,14,22,23,17,18,16,24,12,9,8,11,7,13,10,1,2,6,5,4,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:35ClFO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s8;s3s7s8;s1s7;s6;s4s9s11;s8;s9;s5s6;s12;s12;s14;s15s19;s16;s17;s18;s2s22s23;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3659546 0.1434496 0.1332445 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= 75227 LenC2= 12446 LenP2D= 39542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.54D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 260 260 261 261 261 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1530.97507646580 -1529.45776260750 1.517313858302 -1530.72774164160 -1.269979034101 -1531.08484386714 -0.357102225545 -1531.38332472264 -0.298480855496 -1531.41164558475 -0.028320862108 -1531.42380603957 -0.012160454824 -1531.42537401427 -0.001567974700 -1531.42572484632 -0.000350832045 -1531.42581531689 -0.000090470570 -1531.42583794085 -0.000022623963 -1531.42584229999 -0.000004359140 -1531.42586697308 -0.000024673089 -1531.42586621015 0.000000762930 -1531.42586721531 -0.000001005164 -1531.42586734087 -0.000000125560 -1531.42586755845 -0.000000217576 -1531.42586757545 -0.000000016999 -1531.42586757593 -0.000000000478 -1531.42586757603 -0.000000000100 -1531.42586757606 -0.000000000035 -1531.42586758 21 1.525062632020e+03 -7.817045406019e+03 2.649629547053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441525. IVT= 241000 IEndB= 241000 NGot= 939524096 MDV= 270033692 LenX= 270033692 LenY= 269960351 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679211168. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 1.63D+03 3.11D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 3.72D+02 3.22D+00. 105 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 2.31D+00 2.67D-01. 105 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 2.06D-03 3.24D-03. 94 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 6.77D-07 7.57D-05. 22 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 7.32D-11 1.10D-06. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 1.69D-14 3.04D-08. 1 vectors produced by pass 7 Test12= 1.60D-14 1.00D-09 XBig12= 8.11D-17 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 540 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.995 -19.866 214.332 -19.024 -17.002 174.945 692.975 -132.212 603.459 -17.097 -147.072 399.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4033.400S 2018-03-22T15:19:46.000+01:00 -100.73694 -24.27889 -18.79445 -18.78924 -18.75831 -14.07227 -10.03043 -10.02842 -10.02615 -10.01007 -10.00496 -9.99945 -9.97012 -9.96164 -9.96098 -9.95005 -9.94954 -9.94810 -9.94676 -9.93297 -9.92969 -9.92909 -9.92773 -9.91276 -9.21557 -7.04158 -7.02828 -7.02632 -1.10743 -0.99159 -0.98371 -0.97392 -0.90192 -0.83323 -0.82179 -0.79958 -0.76307 -0.72558 -0.71835 -0.70784 -0.70342 -0.67345 -0.65297 -0.61651 -0.59600 -0.58612 -0.57604 -0.55599 -0.53290 -0.51861 -0.51094 -0.48515 -0.47671 -0.45775 -0.45371 -0.44198 -0.43643 -0.42746 -0.42128 -0.41658 -0.41384 -0.41213 -0.40075 -0.39782 -0.39714 -0.39170 -0.39057 -0.38228 -0.36493 -0.36194 -0.36118 -0.35701 -0.35529 -0.34255 -0.34081 -0.32956 -0.32389 -0.31369 -0.29469 -0.28133 -0.27185 -0.26789 -0.26010 -0.24973 -0.24752 -0.24148 -0.22350 -0.21507 -0.17340 -0.10326 -0.08588 -0.06482 -0.05839 -0.04035 -0.03695 -0.02712 0.00359 0.04250 0.07411 0.07748 0.07978 0.09161 0.09735 0.10069 0.10585 0.11592 0.11832 0.12412 0.12918 0.13637 0.14292 0.14699 0.15091 0.15357 0.16332 0.16640 0.18248 0.18511 0.18684 0.19798 0.20796 0.21281 0.22696 0.23059 0.23467 0.24546 0.24727 0.24881 0.25967 0.26651 0.27299 0.27498 0.27972 0.28743 0.28843 0.29381 0.29752 0.30753 0.31637 0.32199 0.32473 0.33013 0.33346 0.33732 0.34038 0.34873 0.35468 0.35822 0.36043 0.36646 0.37159 0.37561 0.38032 0.38159 0.39246 0.39443 0.40136 0.40995 0.41287 0.41856 0.42183 0.42584 0.44325 0.44976 0.45575 0.46578 0.47989 0.48361 0.49019 0.49331 0.50450 0.50950 0.51391 0.52157 0.53522 0.54355 0.54806 0.56655 0.57903 0.58828 0.59705 0.60619 0.62949 0.63132 0.64072 0.64788 0.66186 0.67662 0.69205 0.70580 0.71091 0.71717 0.74064 0.75218 0.77055 0.77792 0.80091 0.81038 0.81981 0.83261 0.85168 0.85415 0.87238 0.89010 0.89357 0.90219 0.90702 0.92530 0.93284 0.94074 0.95393 0.96075 0.97016 0.97336 0.98390 1.00320 1.02512 1.03335 1.04315 1.05509 1.08314 1.09033 1.10143 1.10541 1.12751 1.14350 1.14980 1.16744 1.18980 1.21527 1.23042 1.25645 1.27624 1.30088 1.37933 1.44324 1.46461 1.52015 1.64288 1.67365 1.74994 1.93468 5.86088 5.89065 5.92883 8.85456 22.21668 22.29880 22.41242 22.42906 22.49363 22.51556 22.54062 22.55329 22.56871 22.59049 22.60897 22.61057 22.65815 22.66955 22.67864 22.71080 22.75018 22.75070 31.54060 41.51279 41.53014 41.55195 52.98735 217.76621 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl F O O O N 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 H 0.080268 -0.201455 -0.162755 -0.160862 -0.219597 -0.306339 0.480056 0.319198 0.278141 -0.094218 -0.623450 0.446954 0.000334 -0.370937 -0.359809 0.214946 -0.301473 -0.297166 -0.224365 -0.222300 -0.778777 -0.365855 -0.366011 0.329811 0.293128 0.295480 0.252189 0.270351 0.246894 0.247382 0.238234 0.278977 0.264052 0.258721 0.260252 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 24 Cl F O O O N C C C C C C C C C C C C C C C C C C 0.080268 -0.201455 -0.162755 -0.160862 -0.219597 -0.306339 0.480056 0.319198 0.278141 -0.094218 -0.623450 0.446954 0.000334 -0.077809 -0.064329 0.214946 -0.049285 -0.026815 0.022530 0.025081 0.002486 -0.107134 -0.105759 0.329811 0.00000 2.36838214e+00 4.20610017e-02 -2.62934387e-01 3.56995029e+02 -1.98659685e+01 2.14332095e+02 -1.90236880e+01 -1.70023357e+01 1.74944817e+02 -9.8006 -4.8677 -0.0014 -0.0006 0.0009 4.5993 20.9968 33.4126 42.1445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8988 33.3917 42.0964 55.7615 63.1960 82.0573 91.4330 109.4548 122.2229 150.5704 163.3363 181.8816 200.9415 225.7550 261.4152 288.6632 305.2461 327.0210 351.9698 362.1952 370.0927 389.9784 412.0895 420.1383 427.9792 450.5464 467.0848 492.3267 508.5304 527.8907 566.6938 584.5842 604.2171 627.2687 630.4700 691.1664 695.3827 707.6498 723.8005 744.6471 795.3389 804.0745 807.8724 825.2186 828.0782 842.7771 848.5678 907.5282 932.6294 934.6031 949.8694 997.4449 998.8276 1006.4739 1010.5204 1017.1214 1037.3330 1047.3659 1081.6349 1109.3132 1117.8104 1156.9175 1174.0867 1177.4302 1203.0886 1231.0408 1236.6495 1272.3667 1283.1816 1294.6410 1301.8579 1379.0494 1381.0838 1401.7477 1412.3164 1440.8388 1454.3458 1459.7597 1470.0750 1490.2676 1534.3028 1550.1663 1554.4124 1595.3477 1599.9058 1605.6298 1607.1396 1620.2337 3003.6232 3099.0447 3123.1640 3142.7160 3155.8745 3155.9652 3165.5652 3173.1833 3175.8376 3181.6565 3197.5403 8.5539 6.8677 4.5030 7.9271 12.7645 5.8568 4.4290 1.3173 4.5944 4.4613 5.5735 6.4317 8.6869 8.9803 6.7944 8.6090 9.6691 7.6834 6.4749 6.2540 10.9812 6.2527 2.9659 4.5464 4.4637 5.3774 11.0598 4.8757 3.3251 5.9732 5.8183 4.1640 4.4906 7.1186 6.6226 5.5575 5.9994 4.3482 2.9774 5.6202 3.5483 1.3790 1.8784 3.1901 2.5810 3.8995 7.1194 4.2487 1.6228 1.4493 1.3638 2.0074 1.5197 2.0996 5.1373 1.3698 1.6471 2.4964 3.1564 1.4685 2.1670 1.4405 1.2257 2.0889 2.3926 4.3336 2.5174 4.7914 2.3090 1.3844 5.2903 2.6930 1.6994 10.2550 3.7325 2.4440 1.0721 1.0699 2.6202 2.6057 10.1093 10.2392 11.3823 8.1220 7.9340 6.7100 6.8617 9.0329 1.0360 1.0986 1.0998 1.0866 1.0903 1.0894 1.0949 1.0902 1.1007 1.0967 1.0969 0.0022 0.0045 0.0047 0.0145 0.0300 0.0232 0.0218 0.0093 0.0404 0.0596 0.0876 0.1254 0.2067 0.2697 0.2736 0.4227 0.5308 0.4841 0.4726 0.4834 0.8862 0.5603 0.2968 0.4728 0.4817 0.6431 1.4216 0.6963 0.5066 0.9807 1.1009 0.8384 0.9659 1.6503 1.5510 1.5642 1.7093 1.2829 0.9190 1.8361 1.3224 0.5253 0.7223 1.2799 1.0428 1.6319 3.0204 2.0617 0.8316 0.7459 0.7250 1.1767 0.8933 1.2531 3.0909 0.8349 1.0442 1.6135 2.1757 1.0647 1.5953 1.1360 0.9955 1.7062 2.0404 3.8694 2.2683 4.5702 2.2400 1.3671 5.2827 3.0175 1.9098 11.8720 4.3864 2.9893 1.3360 1.3433 3.3363 3.4096 14.0214 14.4969 16.2037 12.1793 11.9656 10.1922 10.4422 13.9712 5.5070 6.2165 6.3206 6.3230 6.3977 6.3927 6.4647 6.4676 6.5407 6.5409 6.6079 1.2791 0.4101 0.0196 1.2282 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