Gaussian 09 GINC-KIMIK2022 CBGUSER 000299195 EM64L-G09RevD.01 20-Apr-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 299.1092999999998 0 1 AuxInfo=1/0/N:13,21,19,20,15,16,17,18,11,12,8,9,4,10,3,5,6,7,14,1,2/E:(3,4)(7,8)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37ClClC3C3C3C3C3C3CC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s3;s7;s5;s6;s4;s1s2s9;s11;s12s15;s10;s10;s17;s18;s19s20;s8;s9;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8783.inp" -scrdir="/scratch/" chk=000299195.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 000299195 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 35 35 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 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 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 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 R38 R39 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 14 14 4 8 9 5 13 6 11 7 12 8 10 22 14 23 24 17 18 15 25 16 26 27 28 29 30 16 31 32 19 33 20 34 21 35 21 36 37 1.785 1.7787 1.3832 1.4272 1.5067 1.4431 1.4962 1.4196 1.4326 1.4383 1.4315 1.3736 1.4821 1.0924 1.5197 1.1131 1.1171 1.4035 1.403 1.3726 1.0893 1.3718 1.0915 1.1001 1.1003 1.0998 1.1158 1.4235 1.0888 1.0888 1.3971 1.0889 1.3975 1.0892 1.3989 1.0888 1.3986 1.0889 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 3 3 3 14 14 23 7 7 17 5 5 15 6 6 16 4 4 4 27 27 28 1 1 1 2 2 9 11 11 16 12 12 15 10 10 19 10 10 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 9 9 5 13 13 6 11 11 7 12 12 8 10 10 7 22 22 14 23 24 23 24 24 17 18 18 15 25 25 16 26 26 27 28 29 28 29 29 2 9 30 9 30 30 16 31 31 15 32 32 19 33 33 20 34 34 21 35 35 21 36 36 20 37 37 120.4371 122.3158 117.2468 119.5113 121.5272 118.9606 119.7941 121.8345 118.3707 119.1553 119.3829 121.4602 120.0035 120.461 119.5354 121.0933 118.6456 120.2608 110.6116 110.7574 110.3466 110.7503 109.8102 104.4019 120.104 119.9331 119.9596 121.1125 119.0183 119.8692 120.7929 118.5864 120.6203 111.5499 112.9337 111.0272 106.3639 107.5425 107.1147 106.3806 109.4953 108.3142 110.6503 108.2568 113.4727 120.295 120.8656 118.8392 120.045 120.9845 118.9704 119.8579 119.8387 120.3032 119.8536 119.8659 120.2805 120.1896 119.8481 119.9623 120.1958 119.8169 119.9872 119.9433 120.0236 120.0331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 8 8 9 9 4 4 9 9 4 4 4 8 8 8 3 3 13 13 3 3 3 5 5 5 4 4 11 11 4 4 6 6 5 5 12 12 5 5 7 7 6 6 10 10 6 6 8 8 3 3 3 23 23 23 24 24 24 7 7 18 18 7 7 17 17 5 5 25 25 6 6 26 26 11 11 31 31 10 10 33 33 10 10 34 34 17 17 35 35 18 18 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 4 8 8 8 8 9 9 9 9 9 9 5 5 5 5 13 13 13 13 13 13 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 13 5 13 7 22 7 22 14 23 24 14 23 24 6 11 6 11 27 28 29 27 28 29 7 12 7 12 15 25 15 25 8 10 8 10 16 26 16 26 3 22 3 22 17 18 17 18 1 2 30 1 2 30 1 2 30 19 33 19 33 20 34 20 34 16 31 16 31 15 32 15 32 12 32 12 32 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 37 -0.5995 179.737 179.2065 -0.4571 0.0818 179.8881 -179.7337 0.0726 -92.5762 144.2383 29.1358 87.2356 -35.9499 -151.0524 0.4606 -179.224 -179.8672 0.4482 -130.8235 -11.0876 109.243 49.5111 169.2471 -70.4224 0.1833 -179.3652 179.8788 0.3303 179.5523 -0.3589 -0.1367 179.9521 -0.6996 179.3852 178.8391 -1.076 -0.2984 179.4632 -179.8361 -0.0745 0.5763 -179.2268 -179.5077 0.6891 -75.5717 105.0974 104.5127 -74.8182 169.1964 -73.8586 48.0554 -67.614 49.3309 171.245 47.169 164.1139 -73.972 -179.3544 0.4724 -0.0237 179.8031 179.4728 -0.5496 0.1409 -179.8815 -0.0993 -179.9872 179.8111 -0.0768 0.0619 179.961 -179.6949 0.2043 0.1386 -179.7626 -179.9712 0.1276 -0.0974 179.8312 -179.9234 0.0052 -0.1377 179.9476 179.8848 -0.0299 0.1011 -179.9846 -179.8274 0.0869 0.017 -179.8973 179.9316 0.0173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 222 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 37 37 37 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= 13861 NPrTT= 69122 LenC2= 12055 LenP2D= 38005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.03D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00467 0.00544 0.00709 0.00815 0.01473 0.01595 0.01651 0.01686 0.01716 0.01754 0.01874 0.01947 0.02004 0.02019 0.02064 0.02070 0.02091 0.02102 0.02105 0.02111 0.02112 0.02116 0.02117 0.02155 0.02176 0.02271 0.02378 0.02629 0.04534 0.05398 0.05790 0.07054 0.07219 0.07667 0.09137 0.12918 0.13447 0.15830 0.15979 0.15995 0.15997 0.15999 0.16000 0.16000 0.16002 0.16014 0.16060 0.16086 0.16141 0.16195 0.21911 0.21975 0.22003 0.22093 0.22455 0.22676 0.23208 0.23504 0.23964 0.24360 0.24589 0.24899 0.24988 0.25023 0.25101 0.27506 0.28222 0.29702 0.31484 0.32059 0.32243 0.32393 0.32653 0.33243 0.33690 0.33719 0.34198 0.34541 0.34688 0.34844 0.34913 0.34945 0.34952 0.34955 0.34975 0.35013 0.35145 0.35432 0.38519 0.38613 0.39875 0.40376 0.41054 0.41442 0.41646 0.42445 0.42552 0.45428 0.45743 0.45829 0.46796 0.48527 0.49267 0.49975 0.50983 RFO step: Lambda=-6.38445711D-08. 1 2 0.00089904 0.00000065 0.00000057 0.00000006 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 R38 R39 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 A61 A62 A63 A64 A65 A66 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 D89 D90 D91 D92 D93 3.55798 3.54109 2.66304 2.70377 2.88399 2.73821 2.87468 2.74486 2.71545 2.73598 2.71284 2.64301 2.82646 2.07054 2.89571 2.08524 2.08895 2.68803 2.68670 2.63884 2.06726 2.63827 2.06672 2.09032 2.08020 2.09204 2.07301 2.69744 2.07048 2.07017 2.66816 2.07077 2.66867 2.07150 2.67321 2.07096 2.67210 2.07082 2.07059 2.09394 2.13973 2.04948 2.07179 2.13452 2.07685 2.10677 2.11242 2.06382 2.07967 2.07231 2.13060 2.06562 2.14550 2.07207 2.14770 2.06302 2.07220 1.96751 1.92986 1.94463 1.88947 1.86743 1.86032 2.12411 2.09314 2.06507 2.12201 2.08439 2.07672 2.11899 2.07430 2.08965 1.94108 1.96628 1.94407 1.86878 1.86533 1.87320 1.90717 1.92085 1.84347 1.94392 1.84308 2.00030 2.09455 2.09645 2.09207 2.09381 2.09666 2.09267 2.10846 2.08401 2.09025 2.11023 2.07912 2.09363 2.09959 2.08843 2.09514 2.09813 2.08958 2.09546 2.08485 2.09895 2.09938 -0.02806 3.12077 3.12232 -0.01204 0.01237 -3.10393 -3.13756 0.02932 -1.38940 2.77606 0.71051 1.76077 -0.35696 -2.42250 0.00839 -3.11253 -3.14019 0.02208 -2.16449 -0.06623 2.03987 0.98435 3.08261 -1.09448 0.02711 -3.07798 -3.13460 0.04350 3.10121 -0.02782 -0.02020 3.13396 -0.04234 3.09595 3.06148 -0.08342 -0.03510 3.08291 -3.13907 -0.02107 0.02358 3.13975 -3.11484 0.00133 -0.93119 2.25568 2.20708 -0.88923 2.98276 -1.18248 0.90839 -1.15991 0.95804 3.04891 0.83906 2.95701 -1.23530 -3.10131 0.00716 -0.00429 3.10418 3.10605 -0.05676 0.00822 3.12859 -0.01311 -3.13805 3.11597 -0.00898 0.00183 3.13352 -3.11597 0.01572 0.02272 -3.10899 -3.13548 0.01599 -0.00318 3.13075 -3.11153 0.02240 -0.00470 3.13181 -3.12489 0.01162 0.00681 -3.13789 -3.12709 0.01140 -0.00291 -3.14140 -3.13939 0.00530 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00005 -0.00002 0.00000 -0.00001 -0.00001 0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00010 -0.00009 0.00004 -0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00003 -0.00007 -0.00004 -0.00005 0.00008 0.00000 -0.00003 0.00003 -0.00010 -0.00005 0.00009 0.00005 -0.00004 0.00006 -0.00003 0.00006 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00005 0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00002 0.00005 0.00007 -0.00001 0.00002 -0.00015 0.00001 0.00001 -0.00002 -0.00001 0.00001 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0.00170 0.00169 0.00178 0.00006 -0.00019 0.00013 -0.00012 0.00011 -0.00006 0.00005 -0.00013 0.00010 -0.00014 0.00037 0.00013 0.00014 -0.00002 -0.00012 -0.00028 -0.00008 -0.00028 0.00015 -0.00005 -0.00003 -0.00056 -0.00027 -0.00081 -0.00044 -0.00050 -0.00055 -0.00048 -0.00054 -0.00059 -0.00040 -0.00046 -0.00051 -0.00022 -0.00037 0.00031 0.00016 0.00023 0.00018 -0.00029 -0.00034 0.00002 -0.00006 0.00019 0.00011 -0.00008 -0.00008 0.00008 0.00008 0.00000 0.00000 0.00008 0.00008 -0.00013 -0.00020 0.00001 -0.00005 0.00009 -0.00008 0.00014 -0.00003 -0.00007 0.00007 -0.00001 0.00013 0.00009 -0.00005 0.00026 0.00012 -0.00019 0.00002 0.00006 -0.00001 0.00001 -0.00001 0.00004 0.00003 -0.00002 -0.00007 -0.00003 0.00002 -0.00008 -0.00001 0.00034 -0.00002 -0.00008 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00007 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00004 -0.00006 0.00003 0.00005 -0.00007 -0.00004 -0.00005 0.00008 0.00005 0.00001 -0.00006 -0.00015 0.00005 0.00012 -0.00014 -0.00011 0.00023 -0.00004 0.00009 -0.00002 0.00002 0.00003 -0.00005 -0.00001 -0.00002 0.00003 -0.00005 0.00010 -0.00007 0.00002 -0.00002 0.00001 0.00000 0.00006 0.00015 -0.00005 -0.00001 -0.00015 0.00002 -0.00005 0.00004 -0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00005 0.00002 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00037 0.00003 0.00014 -0.00020 -0.00008 0.00001 0.00014 0.00023 -0.00095 -0.00070 -0.00110 -0.00117 -0.00093 -0.00133 -0.00036 -0.00056 -0.00002 -0.00022 0.00219 0.00225 0.00228 0.00184 0.00190 0.00194 0.00005 -0.00029 0.00024 -0.00010 0.00017 -0.00002 -0.00002 -0.00021 0.00024 -0.00011 0.00060 0.00025 0.00018 0.00013 -0.00017 -0.00023 -0.00023 -0.00032 0.00010 0.00001 0.00057 -0.00006 0.00023 -0.00041 -0.00042 -0.00041 -0.00056 -0.00055 -0.00054 -0.00069 -0.00040 -0.00039 -0.00054 -0.00024 -0.00029 0.00038 0.00034 0.00022 0.00021 -0.00039 -0.00040 0.00007 -0.00009 0.00025 0.00010 -0.00014 -0.00009 -0.00009 -0.00003 0.00002 -0.00003 0.00017 0.00012 -0.00013 -0.00015 -0.00008 -0.00011 0.00015 0.00000 0.00015 0.00001 -0.00013 0.00005 -0.00010 0.00008 0.00012 -0.00006 0.00026 0.00008 3.55779 3.54110 2.66310 2.70376 2.88400 2.73820 2.87472 2.74488 2.71543 2.73592 2.71281 2.64303 2.82638 2.07053 2.89605 2.08522 2.08888 2.68802 2.68669 2.63886 2.06725 2.63828 2.06673 2.09032 2.08014 2.09202 2.07305 2.69742 2.07048 2.07016 2.66817 2.07077 2.66864 2.07150 2.67318 2.07095 2.67210 2.07081 2.07057 2.09392 2.13975 2.04948 2.07176 2.13455 2.07685 2.10679 2.11246 2.06376 2.07970 2.07236 2.13053 2.06558 2.14545 2.07215 2.14775 2.06302 2.07214 1.96736 1.92991 1.94475 1.88934 1.86733 1.86055 2.12407 2.09323 2.06505 2.12203 2.08442 2.07667 2.11898 2.07428 2.08968 1.94103 1.96638 1.94401 1.86880 1.86531 1.87321 1.90716 1.92091 1.84362 1.94387 1.84307 2.00016 2.09457 2.09639 2.09211 2.09380 2.09663 2.09272 2.10848 2.08402 2.09021 2.11024 2.07911 2.09364 2.09959 2.08838 2.09519 2.09815 2.08956 2.09547 2.08483 2.09898 2.09937 -0.02768 3.12080 3.12247 -0.01224 0.01229 -3.10392 -3.13743 0.02955 -1.39034 2.77535 0.70941 1.75960 -0.35789 -2.42383 0.00803 -3.11309 -3.14022 0.02185 -2.16230 -0.06398 2.04215 0.98620 3.08451 -1.09254 0.02716 -3.07827 -3.13435 0.04340 3.10138 -0.02783 -0.02022 3.13375 -0.04210 3.09584 3.06208 -0.08317 -0.03492 3.08303 -3.13925 -0.02130 0.02335 3.13943 -3.11474 0.00134 -0.93062 2.25562 2.20731 -0.88964 2.98234 -1.18290 0.90783 -1.16045 0.95750 3.04823 0.83866 2.95661 -1.23584 -3.10155 0.00688 -0.00391 3.10452 3.10627 -0.05655 0.00782 3.12819 -0.01304 -3.13814 3.11622 -0.00887 0.00169 3.13344 -3.11606 0.01569 0.02274 -3.10903 -3.13531 0.01611 -0.00331 3.13060 -3.11161 0.02229 -0.00455 3.13181 -3.12474 0.01163 0.00668 -3.13783 -3.12720 0.01147 -0.00279 -3.14146 -3.13913 0.00538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.004969 0.000899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.781915e-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 R38 R39 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 14 14 4 8 9 5 13 6 11 7 12 8 10 22 14 23 24 17 18 15 25 16 26 27 28 29 30 16 31 32 19 33 20 34 21 35 21 36 37 1.8828 1.8739 1.4092 1.4308 1.5261 1.449 1.5212 1.4525 1.437 1.4478 1.4356 1.3986 1.4957 1.0957 1.5323 1.1035 1.1054 1.4224 1.4217 1.3964 1.0939 1.3961 1.0937 1.1061 1.1008 1.1071 1.097 1.4274 1.0957 1.0955 1.4119 1.0958 1.4122 1.0962 1.4146 1.0959 1.414 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 A61 A62 A63 A64 A65 A66 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 3 3 3 14 14 23 7 7 17 5 5 15 6 6 16 4 4 4 27 27 28 1 1 1 2 2 9 11 11 16 12 12 15 10 10 19 10 10 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 9 9 5 13 13 6 11 11 7 12 12 8 10 10 7 22 22 14 23 24 23 24 24 17 18 18 15 25 25 16 26 26 27 28 29 28 29 29 2 9 30 9 30 30 16 31 31 15 32 32 19 33 33 20 34 34 21 35 35 21 36 36 20 37 37 119.974 122.5976 117.4266 118.7049 122.2991 118.9947 120.7092 121.0326 118.248 119.1564 118.7345 122.0746 118.3511 122.9279 118.7207 123.054 118.2021 118.7285 112.7301 110.5729 111.4192 108.2589 106.9961 106.5887 121.7024 119.9284 118.32 121.5824 119.4267 118.9871 121.4093 118.8489 119.728 111.2156 112.6598 111.3872 107.0732 106.8756 107.3265 109.2727 110.0566 105.623 111.3784 105.6005 114.6088 120.0088 120.1176 119.8668 119.9666 120.1296 119.9014 120.8057 119.405 119.7622 120.9074 119.1251 119.9563 120.2978 119.6581 120.0426 120.2141 119.7242 120.0611 119.4528 120.2613 120.2857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 8 8 9 9 4 4 9 9 4 4 4 8 8 8 3 3 13 13 3 3 3 5 5 5 4 4 11 11 4 4 6 6 5 5 12 12 5 5 7 7 6 6 10 10 6 6 8 8 3 3 3 23 23 23 24 24 24 7 7 18 18 7 7 17 17 5 5 25 25 6 6 26 26 11 11 31 31 10 10 33 33 10 10 34 34 17 17 35 35 18 18 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 4 8 8 8 8 9 9 9 9 9 9 5 5 5 5 13 13 13 13 13 13 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 13 5 13 7 22 7 22 14 23 24 14 23 24 6 11 6 11 27 28 29 27 28 29 7 12 7 12 15 25 15 25 8 10 8 10 16 26 16 26 3 22 3 22 17 18 17 18 1 2 30 1 2 30 1 2 30 19 33 19 33 20 34 20 34 16 31 16 31 15 32 15 32 12 32 12 32 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 -1.6075 178.8068 178.896 -0.6897 0.7086 -177.8421 -179.7692 1.68 -79.6067 159.0563 40.7094 100.8847 -20.4523 -138.7992 0.4805 -178.3348 -179.9199 1.2648 -124.0162 -3.7947 116.8757 56.3993 176.6208 -62.7088 1.5532 -176.3555 -179.5992 2.4922 177.6862 -1.5937 -1.1576 179.5625 -2.4258 177.3846 175.41 -4.7796 -2.0111 176.6375 -179.8557 -1.2071 1.3511 179.8946 -178.4674 0.0761 -53.3532 129.2411 126.4565 -50.9491 170.8993 -67.7513 52.0471 -66.4578 54.8916 174.69 48.0747 169.4241 -70.7775 -177.6918 0.4104 -0.2458 177.8564 177.9636 -3.2523 0.4709 179.2549 -0.7511 -179.7973 178.5319 -0.5143 0.1049 179.5377 -178.532 0.9008 1.3019 -178.1322 -179.6495 0.9164 -0.1821 179.3789 -178.2775 1.2834 -0.269 179.4396 -179.043 0.6656 0.3899 -179.7877 -179.1693 0.6531 -0.1664 -179.9888 -179.874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 299.1092999999998 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5.217029 7.304954 1.427426 0.000000 8.725815 6.755752 4.894322 5.287644 4.587911 3.219928 2.548830 3.637584 6.104676 1.422442 5.557960 3.201716 6.771866 7.083236 5.524661 4.485645 0.000000 7.528892 5.036273 4.450792 5.236563 4.934591 3.720444 2.525935 3.065321 5.370452 1.421741 6.150123 4.157107 6.729351 5.926343 6.401952 5.529822 2.442022 0.000000 9.783656 7.660734 6.164993 6.661175 5.978551 4.581110 3.842889 4.824105 7.270721 2.464546 6.918149 4.393797 8.157783 8.197467 6.773246 5.610420 1.411929 2.820271 0.000000 8.734825 6.198634 5.820685 6.621573 6.248750 4.945773 3.828722 4.410458 6.668256 2.465413 7.401977 5.130960 8.123364 7.222780 7.505085 6.474459 2.822230 1.412200 2.442869 0.000000 9.795270 7.428177 6.563094 7.240356 6.695749 5.301165 4.349106 5.144403 7.522229 2.854063 7.739793 5.234082 8.760464 8.265650 7.671806 6.513969 2.451512 2.450207 1.414601 1.414012 0.000000 5.010133 3.323424 2.174706 3.437282 3.915757 3.438289 2.151703 1.095683 2.680124 2.667193 5.352390 4.666476 4.739192 3.553274 6.180791 5.893165 3.819899 2.834381 4.782450 4.041702 4.880961 0.000000 3.019106 2.932417 2.174920 3.451550 4.619061 4.850685 4.005773 2.615620 1.103462 4.911065 5.919440 6.266016 4.085929 2.150640 7.090857 7.240365 5.967606 5.128502 7.001219 6.303998 7.155270 2.320876 0.000000 2.828942 3.772680 2.187063 2.801276 4.203971 4.941613 4.590274 3.367582 1.105425 5.825068 5.226361 6.358659 2.791366 2.135489 6.551947 7.040977 6.793509 6.333682 8.008377 7.624410 8.382210 3.605355 1.770902 0.000000 7.186306 6.678722 4.136024 2.736867 2.192303 3.474031 4.687668 4.904239 5.218262 6.036699 1.093947 3.917065 2.535757 5.711953 2.151115 3.432264 6.578707 7.083574 7.957609 8.379626 8.769466 5.981272 6.158121 5.170161 0.000000 8.994853 6.961455 4.942417 4.698438 3.472703 2.184500 2.745386 4.129098 6.430623 2.659586 3.916556 1.093660 6.020799 7.156697 3.436474 2.158595 2.576670 3.685300 3.554808 4.423523 4.374543 4.840858 6.726169 7.061787 5.010153 0.000000 5.604125 5.967078 3.318057 2.180713 2.847428 4.230157 4.913740 4.522549 3.845625 6.381720 2.861438 5.224885 1.106148 4.506918 4.186059 5.216219 7.049594 7.357562 8.456324 8.715677 9.207596 5.420754 4.798503 3.393824 2.272723 6.249167 0.000000 3.849457 4.610354 2.704979 2.194564 3.495538 4.713258 4.961979 4.129617 2.577826 6.419149 4.020692 5.963904 1.100797 2.934647 5.417014 6.257270 7.350162 7.114260 8.700252 8.503133 9.218278 4.802726 3.615831 2.061839 3.614996 6.883787 1.774908 0.000000 5.075872 5.079990 3.280688 2.183557 2.893700 4.264332 4.931997 4.507888 3.765161 6.412908 2.931906 5.249769 1.107058 3.826771 4.243209 5.250399 7.333772 7.148885 8.708390 8.553536 9.255030 5.401227 4.854626 3.638678 2.362953 6.255511 1.777671 1.778538 0.000000 2.420905 2.412544 2.810637 3.128374 4.356461 5.132615 4.943105 3.896260 2.225184 6.189677 5.218758 6.425187 3.009714 1.096990 6.479225 7.001912 7.447030 6.378767 8.631287 7.729352 8.761781 4.235104 3.102542 2.600891 5.118878 7.134184 4.072764 2.528511 3.045826 0.000000 9.428421 8.374982 5.903956 4.675192 3.464139 3.952901 5.400616 6.177323 7.246756 6.350177 2.164683 3.434369 4.940735 7.783510 1.095652 2.189899 6.522151 7.464387 7.726185 8.535428 8.656330 7.257137 8.056858 7.376221 2.476362 4.337257 4.663795 6.039024 4.725407 7.238243 0.000000 10.179391 8.485608 6.211921 5.406059 3.958230 3.461063 4.684965 5.890022 7.725364 5.060280 3.434937 2.164405 6.279844 8.361724 2.190139 1.095489 4.920852 6.109205 5.857935 6.884735 6.778688 6.821194 8.287938 8.132962 4.330587 2.488378 6.234079 7.332974 6.258546 8.047107 2.519201 0.000000 8.958257 7.260862 4.936343 5.110563 4.294830 3.045831 2.764808 3.883291 6.219052 2.180535 5.104925 2.907267 6.509588 7.324226 5.000938 4.020210 1.095806 3.436355 2.174948 3.917693 3.441778 4.257809 6.177279 6.758532 6.105067 2.462127 6.619899 7.156203 7.117342 7.622425 5.943286 4.445703 0.000000 6.775074 4.091729 4.131285 5.014025 4.919153 3.915994 2.723384 2.885905 4.885566 2.177173 6.178420 4.553350 6.428890 5.196458 6.580497 5.868819 3.435146 1.096191 3.916393 2.177599 3.442505 2.571352 4.675219 5.929543 7.022897 4.263974 7.189984 6.723172 6.766150 5.645618 7.640099 6.532968 4.342233 0.000000 10.725882 8.710332 7.020447 7.427814 6.664321 5.294040 4.720446 5.735196 8.147238 3.453008 7.484148 4.938122 8.888548 9.157409 7.215079 6.010542 2.173905 3.916108 1.095903 3.437980 2.180450 5.732344 7.874967 8.810268 8.524556 4.071794 9.079671 9.466385 9.468818 9.583537 8.094745 6.121309 2.498258 5.012255 0.000000 8.976351 6.312125 6.478806 7.364774 7.089650 5.846066 4.699693 5.111130 7.176382 3.453825 8.263302 6.067332 8.832614 7.560605 8.400003 7.389974 3.918034 2.174801 3.438163 1.095829 2.180056 4.613014 6.752713 8.186674 9.213011 5.370519 9.506566 9.143906 9.212966 8.099917 9.424834 7.786620 5.013507 2.502936 4.347136 0.000000 10.746245 8.344361 7.635493 8.335054 7.780858 6.375511 5.444763 6.210977 8.545026 3.949770 8.796110 6.222361 9.854837 9.266207 8.663843 7.452021 3.444823 3.444054 2.182632 2.182363 1.095708 5.880072 8.120117 9.410076 9.836523 5.299564 10.296674 10.301205 10.347843 9.791218 9.619209 7.620414 4.346682 4.348673 2.515457 2.515522 0.000000 0.3281406 0.1701673 0.1205686 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= 249 249 249 249 249 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 69122 LenC2= 11965 LenP2D= 37655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.10D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 249 249 249 249 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1652.27858398217 -1652.39504496510 -0.116460982931 -1652.56260642516 -0.167561460067 -1652.56185078594 0.000755639223 -1652.56938440658 -0.007533620641 -1652.56972829329 -0.000343886707 -1652.56978403870 -0.000055745415 -1652.56979137396 -0.000007335253 -1652.57011487077 -0.000323496813 -1652.57011538462 -0.000000513854 -1652.57011529234 0.000000092278 -1652.57011583166 -0.000000539315 -1652.57011584253 -0.000000010871 -1652.57011584315 -0.000000000619 -1652.57011584319 -0.000000000041 -1652.57011584323 -0.000000000040 -1652.57011584 16 1.647178749639e+03 -7.482056419699e+03 2.384818075854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.14069813e-01 -8.95694346e-01 2.28575743e-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 36 37 17 17 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 1 1 1 1 1 1 -0.042372765 0.012274978 0.006239769 0.030766005 0.024257189 -0.021692482 0.004483635 0.013781561 0.005087514 0.001295517 -0.012602248 -0.000581064 -0.012148366 -0.004666848 0.000699991 0.011965757 0.006035762 0.000193852 0.011159375 -0.005876887 -0.002458033 -0.009611761 0.004722467 0.001859497 -0.003076129 -0.005775214 0.017588090 -0.007959725 -0.003875421 0.000614488 -0.015665209 0.008521971 0.003199122 0.004283617 0.017077270 0.001614640 -0.010517542 -0.004362722 0.002783534 -0.001388355 -0.029937107 0.001785330 0.012007722 -0.011254771 -0.002831402 0.000983952 -0.016468941 -0.002204648 0.000608718 -0.003327724 0.004426642 -0.003345079 0.001922896 -0.004634595 0.006933559 -0.000571804 0.008448229 0.003042390 0.006048600 -0.008689701 0.009377866 0.004815418 -0.000764297 0.001483221 0.000709050 0.000947995 -0.001398642 -0.000498122 -0.007302655 0.003637429 0.006059314 -0.007389891 -0.002483975 -0.002258592 -0.000347911 0.001724327 0.000527929 -0.000270763 -0.000286911 -0.003374872 0.001160007 -0.000333833 -0.001256623 -0.001352969 -0.002350994 -0.003234993 -0.003694927 0.001820324 0.006900718 0.008694339 -0.001460339 -0.004647925 -0.000394567 0.004256409 -0.001785166 -0.000915328 -0.001668359 -0.002418827 0.003471541 -0.003081383 -0.000275091 -0.002923425 0.003203379 -0.000131045 0.003811794 0.001383418 0.002552495 -0.003909392 0.004732748 0.002393328 -0.000268323 0.042372765 0.008811970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1652.58884176111 -1652.58886261500 -0.000020853895 -1652.58886255435 0.000000060654 -1652.58886268740 -0.000000133055 -1652.58886272134 -0.000000033941 -1652.58886272397 -0.000000002624 -1652.58886272417 -0.000000000207 -1652.58886272423 -0.000000000050 -1652.58886272422 0.000000000009 -1652.58886272 9 1.646086460151e+03 -7.417000600003e+03 2.352881916782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 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 O O O O O O O O O O O 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74385 1.22401 0.97444 1.01158 1.08768 0.91881 1.78774 1.79727 1.80208 0.22889 0.22800 0.22759 0.72776 0.85098 0.91236 0.67062 0.85280 0.95221 0.74385 1.22400 0.97443 1.01155 1.08914 0.91651 1.79564 1.79743 1.79400 0.22802 0.22795 0.22831 0.83103 0.85340 0.80850 0.80905 0.85614 0.80071 1.17437 0.81387 0.74837 0.43269 0.89490 0.90673 0.78668 -0.09682 -0.26626 0.20809 1.17438 0.81376 0.74877 0.46385 0.89188 0.91570 0.76863 -0.09156 0.01421 0.21549 1.17434 0.81374 0.74851 0.48992 0.90937 0.91694 0.78087 -0.17952 -0.10055 0.20847 1.17435 0.81372 0.74949 0.50104 0.91284 0.91315 0.77729 -0.17657 -0.05144 0.20320 1.17433 0.81374 0.75073 0.45698 0.91510 0.91319 0.77847 -0.07018 -0.22069 0.22586 1.17437 0.81382 0.74947 0.59302 0.91215 0.94083 0.76598 0.18658 0.26286 0.25417 1.17425 0.81412 0.72204 0.68628 0.90280 0.92788 0.85431 0.17235 0.23601 0.08640 1.17436 0.81383 0.75064 0.47422 0.89399 0.85896 0.84572 -0.08028 0.01300 -0.02360 1.17436 0.81397 0.74999 0.57022 0.94108 0.91328 0.76384 0.15366 0.06796 0.25665 1.17437 0.81394 0.75261 0.56094 0.93393 0.92586 0.75696 0.17852 0.06505 0.22892 1.17417 0.81427 0.71886 0.74529 0.88507 0.92788 0.92444 0.18012 0.25389 0.22906 1.17473 0.81382 0.73523 0.86860 0.74480 0.84559 0.86625 0.12432 0.23104 0.14612 1.17441 0.81409 0.75330 0.54421 0.91084 0.93977 0.75572 -0.01817 0.15207 0.23653 1.17440 0.81411 0.75343 0.53928 0.92059 0.92820 0.75940 0.08727 0.04125 0.24537 1.17439 0.81397 0.75170 0.55859 0.89418 0.86807 0.84790 0.05997 0.23706 0.21049 1.17440 0.81399 0.75181 0.56655 0.91588 0.84631 0.84664 0.14011 0.14610 0.20344 1.17442 0.81414 0.75466 0.52508 0.90892 0.84985 0.84524 0.12010 0.07907 0.15931 1.17442 0.81413 0.75476 0.52820 0.89559 0.86350 0.84430 -0.00265 0.19520 0.16490 1.17442 0.81416 0.75503 0.53782 0.91482 0.85379 0.83281 0.13541 0.12614 0.09816 0.51603 0.22268 0.50983 0.21236 0.50809 0.24418 0.51914 0.23294 0.51564 0.21358 0.50798 0.24907 0.51491 0.24637 0.50742 0.25085 0.50975 0.15140 0.51621 0.25575 0.51604 0.25390 0.51605 0.22224 0.51518 0.23146 0.51607 0.25637 0.51589 0.25655 0.51584 0.25393 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 36 37 Cl Cl 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 H H H H H H 0.001325 0.010324 0.397388 0.084871 0.237917 0.182928 0.262478 -0.653239 -0.576434 0.279152 -0.405010 -0.391109 -0.853049 -0.550491 -0.262765 -0.263302 -0.416327 -0.405238 -0.230785 -0.232348 -0.242563 0.261287 0.277807 0.247724 0.247921 0.270776 0.242951 0.238720 0.241737 0.338841 0.228038 0.230068 0.261705 0.253362 0.227558 0.227558 0.230227 0.00000 4.10109497e-01 -9.40749386e-01 4.50233810e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0424 -2.3911 1.1444 2.8485 -130.4290 -131.9020 -140.6680 12.8323 -3.4598 1.2474 3.9040 2.4310 -6.3350 12.8323 -3.4598 1.2474 259.0275 -151.9768 58.6949 95.2117 -73.7032 44.9092 62.9985 -28.6877 11.8159 -19.3259 -7118.5927 -3760.4592 -674.4163 695.1031 -235.4407 465.6433 257.7346 -262.7537 236.8253 -1856.4814 -1305.5552 -808.8864 112.4610 -180.6592 140.8762 0 -1652.5888627 4.149E-9 1.599E-5 2.902551,1.8073829,-4.7099339,9.5404839,-2.5722749,0.9274406 C01 [X(C19H16Cl2)] 0.4101095 -0.9407494 0.4502338 @ 0.000003067 -0.000007950 -0.000005680 0.000018128 0.000007583 -0.000014868 -0.000007772 -0.000009315 0.000033694 0.000026311 -0.000003375 -0.000024818 -0.000026768 -0.000003227 -0.000011979 0.000027315 0.000013514 -0.000018051 0.000003689 -0.000024441 -0.000023276 -0.000007387 -0.000000979 -0.000005561 0.000013090 -0.000017991 0.000068925 -0.000012253 0.000039663 0.000029589 0.000003909 0.000006378 -0.000000022 0.000000161 0.000016895 0.000026819 -0.000034839 0.000016307 -0.000000600 -0.000062494 0.000006063 -0.000025350 0.000022710 0.000000179 -0.000004012 -0.000007678 -0.000003851 0.000000535 -0.000004980 -0.000022487 -0.000006107 0.000003145 -0.000009851 -0.000014889 0.000012499 0.000012885 -0.000004397 0.000000422 0.000005173 0.000016048 -0.000012496 0.000003819 0.000009731 0.000006182 -0.000013582 0.000005528 -0.000006061 0.000006168 -0.000017000 0.000001421 -0.000008751 -0.000018142 0.000017122 -0.000007024 0.000002514 0.000009534 0.000007613 0.000004249 -0.000000317 0.000007704 0.000005805 0.000012042 -0.000026806 -0.000013353 0.000011509 -0.000012299 0.000010192 0.000006512 -0.000010097 -0.000019543 -0.000000601 0.000005971 0.000004309 0.000004342 0.000013112 0.000006501 -0.000000261 0.000005934 -0.000006283 0.000004105 -0.000004123 0.000003050 -0.000010871 0.000009339 0.000003946 -0.000002231 -0.000001800 0.000002245 -0.000010208 0.000003650 0.000000254 299.1092999999998 AuxInfo=1/0/N:13,21,19,20,15,16,17,18,11,12,8,9,4,10,3,5,6,7,14,1,2/E:(3,4)(7,8)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37ClClC3C3C3C3C3C3CC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s3;s7;s5;s6;s4;s1s2s9;s11;s12s15;s10;s10;s17;s18;s19s20;s8;s9;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000299195 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H16Cl2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.1092999999998 0 1 AuxInfo=1/0/N:13,21,19,20,15,16,17,18,11,12,8,9,4,10,3,5,6,7,14,1,2/E:(3,4)(7,8)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37ClClC3C3C3C3C3C3CC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s3;s7;s5;s6;s4;s1s2s9;s11;s12s15;s10;s10;s17;s18;s19s20;s8;s9;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13228.inp" -scrdir="/scratch/" chk=000299195-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 000299195 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 35 35 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 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 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 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| 0.000153 0.000050 0.077292 0.024616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.838485e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1765.4433185431 258 592 258 82 82 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 37 37 37 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 0 0 299.1092999999998 AuxInfo=1/0/N:13,21,19,20,15,16,17,18,11,12,8,9,4,10,3,5,6,7,14,1,2/E:(3,4)(7,8)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37ClClC3C3C3C3C3C3CC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s3;s7;s5;s6;s4;s1s2s9;s11;s12s15;s10;s10;s17;s18;s19s20;s8;s9;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.063545 0.000000 4.205485 3.321864 0.000000 4.948538 4.301128 1.409220 0.000000 6.331669 5.227825 2.459066 1.449001 0.000000 6.984500 5.358845 2.867665 2.521717 1.452515 0.000000 6.454553 4.607242 2.487204 2.898122 2.501022 1.447821 0.000000 5.129781 3.534516 1.430774 2.459208 2.820392 2.444485 1.398620 0.000000 2.805689 2.820078 1.526141 2.575324 3.886559 4.391113 3.843855 2.527404 0.000000 7.508846 5.369845 3.834115 4.391711 3.895998 2.586032 1.495697 2.490732 5.008058 0.000000 7.319801 6.409289 3.782063 2.512220 1.436956 2.479988 3.802099 4.256860 5.086398 5.065352 0.000000 8.380370 6.589239 4.300858 3.817894 2.485072 1.435572 2.522789 3.773771 5.824381 3.025187 2.823306 0.000000 4.751472 4.912195 2.567283 1.521213 2.559416 3.902211 4.418971 3.873176 3.044290 5.912626 2.928983 5.042743 0.000000 1.882801 1.873862 2.546446 3.328838 4.609543 5.179140 4.700752 3.464291 1.532344 5.824957 5.681911 6.549414 3.506143 0.000000 8.635724 7.447987 4.931531 3.795688 2.473180 2.857277 4.304976 5.108433 6.335358 5.280436 1.396417 2.444897 4.324214 6.931075 0.000000 9.107859 7.522084 5.141951 4.311166 2.862958 2.469615 3.800652 4.912825 6.648694 4.420799 2.445677 1.396114 5.217028 7.304954 1.427427 0.000000 8.725815 6.755753 4.894323 5.287644 4.587912 3.219929 2.548830 3.637584 6.104677 1.422442 5.557961 3.201717 6.771866 7.083236 5.524662 4.485645 0.000000 7.528892 5.036273 4.450792 5.236562 4.934590 3.720443 2.525934 3.065320 5.370452 1.421740 6.150123 4.157107 6.729351 5.926342 6.401952 5.529821 2.442022 0.000000 9.783655 7.660734 6.164993 6.661174 5.978551 4.581110 3.842888 4.824105 7.270721 2.464545 6.918148 4.393796 8.157782 8.197466 6.773246 5.610420 1.411928 2.820270 0.000000 8.734825 6.198634 5.820685 6.621573 6.248750 4.945773 3.828721 4.410458 6.668256 2.465413 7.401978 5.130961 8.123364 7.222780 7.505086 6.474459 2.822231 1.412201 2.442869 0.000000 9.795270 7.428177 6.563094 7.240356 6.695749 5.301165 4.349105 5.144403 7.522230 2.854063 7.739794 5.234082 8.760464 8.265650 7.671807 6.513969 2.451512 2.450207 1.414601 1.414012 0.000000 5.010133 3.323424 2.174705 3.437281 3.915757 3.438288 2.151703 1.095683 2.680124 2.667194 5.352389 4.666476 4.739192 3.553274 6.180791 5.893164 3.819899 2.834381 4.782450 4.041703 4.880962 0.000000 3.019106 2.932417 2.174919 3.451549 4.619060 4.850684 4.005773 2.615620 1.103462 4.911065 5.919440 6.266016 4.085929 2.150640 7.090857 7.240364 5.967606 5.128502 7.001218 6.303998 7.155270 2.320876 0.000000 2.828942 3.772680 2.187062 2.801275 4.203971 4.941613 4.590274 3.367582 1.105424 5.825068 5.226360 6.358659 2.791367 2.135489 6.551948 7.040977 6.793509 6.333682 8.008376 7.624410 8.382209 3.605354 1.770902 0.000000 7.186306 6.678723 4.136024 2.736867 2.192303 3.474031 4.687669 4.904240 5.218262 6.036700 1.093947 3.917066 2.535757 5.711953 2.151114 3.432264 6.578707 7.083573 7.957609 8.379627 8.769467 5.981272 6.158121 5.170161 0.000000 8.994852 6.961454 4.942417 4.698438 3.472702 2.184500 2.745385 4.129098 6.430623 2.659586 3.916556 1.093660 6.020798 7.156696 3.436475 2.158595 2.576670 3.685299 3.554808 4.423523 4.374543 4.840857 6.726169 7.061786 5.010153 0.000000 5.604125 5.967078 3.318057 2.180713 2.847428 4.230157 4.913741 4.522550 3.845624 6.381721 2.861438 5.224886 1.106147 4.506917 4.186059 5.216220 7.049594 7.357562 8.456324 8.715678 9.207597 5.420754 4.798502 3.393824 2.272723 6.249167 0.000000 3.849457 4.610354 2.704979 2.194564 3.495538 4.713258 4.961980 4.129617 2.577826 6.419150 4.020693 5.963905 1.100797 2.934647 5.417014 6.257271 7.350163 7.114260 8.700252 8.503134 9.218279 4.802726 3.615831 2.061839 3.614996 6.883787 1.774909 0.000000 5.075873 5.079991 3.280688 2.183557 2.893700 4.264331 4.931998 4.507889 3.765162 6.412909 2.931905 5.249769 1.107058 3.826771 4.243209 5.250399 7.333773 7.148885 8.708389 8.553537 9.255031 5.401227 4.854627 3.638679 2.362952 6.255511 1.777670 1.778538 0.000000 2.420905 2.412544 2.810636 3.128373 4.356460 5.132614 4.943105 3.896259 2.225183 6.189677 5.218757 6.425187 3.009714 1.096989 6.479225 7.001911 7.447030 6.378766 8.631286 7.729352 8.761781 4.235104 3.102542 2.600891 5.118878 7.134183 4.072763 2.528511 3.045826 0.000000 9.428421 8.374982 5.903956 4.675192 3.464139 3.952901 5.400617 6.177324 7.246756 6.350178 2.164684 3.434369 4.940734 7.783510 1.095652 2.189899 6.522151 7.464387 7.726184 8.535429 8.656331 7.257137 8.056858 7.376221 2.476361 4.337257 4.663795 6.039024 4.725407 7.238243 0.000000 10.179391 8.485608 6.211921 5.406059 3.958230 3.461063 4.684965 5.890022 7.725364 5.060281 3.434937 2.164405 6.279843 8.361723 2.190139 1.095489 4.920853 6.109204 5.857935 6.884736 6.778689 6.821194 8.287937 8.132962 4.330587 2.488378 6.234079 7.332974 6.258546 8.047107 2.519201 0.000000 8.958257 7.260862 4.936344 5.110563 4.294830 3.045832 2.764808 3.883291 6.219053 2.180535 5.104925 2.907267 6.509588 7.324227 5.000938 4.020210 1.095806 3.436355 2.174948 3.917694 3.441778 4.257809 6.177279 6.758532 6.105068 2.462127 6.619900 7.156203 7.117342 7.622425 5.943286 4.445703 0.000000 6.775073 4.091729 4.131285 5.014025 4.919153 3.915994 2.723383 2.885905 4.885566 2.177173 6.178420 4.553350 6.428890 5.196458 6.580498 5.868819 3.435146 1.096191 3.916392 2.177600 3.442506 2.571352 4.675218 5.929542 7.022897 4.263974 7.189985 6.723172 6.766150 5.645618 7.640100 6.532968 4.342234 0.000000 10.725882 8.710332 7.020448 7.427815 6.664321 5.294041 4.720445 5.735196 8.147238 3.453007 7.484148 4.938122 8.888548 9.157409 7.215080 6.010542 2.173905 3.916108 1.095903 3.437980 2.180449 5.732344 7.874967 8.810268 8.524557 4.071795 9.079672 9.466385 9.468818 9.583537 8.094745 6.121309 2.498258 5.012255 0.000000 8.976351 6.312125 6.478806 7.364774 7.089650 5.846065 4.699692 5.111129 7.176382 3.453824 8.263302 6.067332 8.832614 7.560605 8.400003 7.389973 3.918034 2.174801 3.438163 1.095828 2.180056 4.613014 6.752712 8.186673 9.213011 5.370519 9.506567 9.143907 9.212967 8.099916 9.424834 7.786620 5.013506 2.502936 4.347135 0.000000 10.746245 8.344361 7.635493 8.335054 7.780858 6.375511 5.444763 6.210976 8.545026 3.949769 8.796110 6.222361 9.854837 9.266206 8.663844 7.452021 3.444823 3.444054 2.182633 2.182363 1.095707 5.880072 8.120116 9.410076 9.836524 5.299564 10.296675 10.301205 10.347843 9.791217 9.619210 7.620414 4.346682 4.348673 2.515457 2.515522 0.000000 C19H16Cl2 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 0 0 299.1092999999998 AuxInfo=1/0/N:13,21,19,20,15,16,17,18,11,12,8,9,4,10,3,5,6,7,14,1,2/E:(3,4)(7,8)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37ClClC3C3C3C3C3C3CC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s3;s7;s5;s6;s4;s1s2s9;s11;s12s15;s10;s10;s17;s18;s19s20;s8;s9;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3281406 0.1701673 0.1205686 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= 13861 NPrTT= 69122 LenC2= 11965 LenP2D= 37655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.10D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 249 249 249 249 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1652.32041960351 -1652.40589560877 -0.085476005265 -1652.57412218316 -0.168226574383 -1652.57315304940 0.000969133759 -1652.58749249474 -0.014339445342 -1652.58870116769 -0.001208672951 -1652.58884234339 -0.000141175696 -1652.58886363621 -0.000021292818 -1652.58886797564 -0.000004339435 -1652.58887823698 -0.000010261338 -1652.58887886996 -0.000000632979 -1652.58887863923 0.000000230722 -1652.58887903460 -0.000000395369 -1652.58887904882 -0.000000014218 -1652.58887904930 -0.000000000477 -1652.58887904947 -0.000000000171 -1652.58887904947 -0.000000000005 -1652.58887904944 0.000000000030 -1652.58887905 18 1.646086265912e+03 -7.417000096626e+03 2.352881633121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862080. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 6.71D+02 1.22D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.62D+02 1.98D+00. 111 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 8.12D-01 1.15D-01. 111 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 4.20D-04 1.55D-03. 85 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.16D-07 2.63D-05. 13 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.20D-11 2.12D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 3.14D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 545 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.556 -11.632 274.163 16.235 -0.290 129.468 556.628 -9.677 538.586 43.458 -4.888 236.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3724.700S 2018-04-20T08:35:59.000+02:00 -100.70431 -100.70424 -10.02207 -9.93022 -9.92654 -9.92532 -9.92296 -9.92158 -9.92048 -9.92017 -9.91136 -9.90997 -9.90996 -9.90956 -9.90950 -9.90927 -9.90865 -9.90771 -9.90756 -9.90718 -9.90509 -9.18311 -9.18302 -7.00909 -7.00890 -6.99525 -6.99525 -6.99482 -6.99478 -0.82175 -0.80461 -0.78000 -0.75929 -0.74386 -0.73132 -0.70494 -0.68014 -0.67738 -0.66943 -0.65730 -0.62242 -0.57677 -0.56591 -0.55330 -0.54798 -0.54004 -0.51302 -0.47660 -0.46494 -0.45970 -0.43951 -0.43500 -0.41596 -0.40719 -0.40433 -0.40000 -0.39736 -0.39107 -0.38443 -0.37547 -0.37510 -0.37193 -0.35901 -0.34549 -0.34310 -0.34165 -0.33127 -0.32577 -0.31578 -0.30649 -0.29910 -0.29223 -0.28678 -0.28211 -0.27344 -0.26431 -0.26056 -0.25486 -0.22983 -0.22793 -0.22520 -0.19231 -0.07997 -0.06313 -0.04478 -0.04324 -0.03897 -0.02522 -0.00328 0.04117 0.07060 0.08524 0.09112 0.09380 0.10309 0.10967 0.11470 0.12440 0.12911 0.12955 0.13375 0.13726 0.14116 0.14199 0.15042 0.15463 0.15529 0.16223 0.17678 0.18569 0.19394 0.20149 0.20345 0.20978 0.21123 0.21792 0.23103 0.23712 0.24451 0.25474 0.25583 0.26753 0.27183 0.27915 0.28397 0.28914 0.29511 0.30203 0.30662 0.31471 0.32175 0.32863 0.33262 0.33725 0.34161 0.34350 0.35167 0.35376 0.36085 0.36364 0.36932 0.37136 0.37788 0.38460 0.38785 0.39520 0.39807 0.40374 0.40797 0.41225 0.41705 0.42383 0.42432 0.42734 0.43927 0.44467 0.45393 0.46330 0.47488 0.48040 0.48783 0.50066 0.50966 0.51609 0.53064 0.54399 0.54616 0.55773 0.57741 0.58565 0.59397 0.60723 0.61348 0.61441 0.62747 0.63432 0.63994 0.64373 0.64811 0.66571 0.67285 0.69139 0.69775 0.71667 0.72314 0.73364 0.74574 0.76439 0.78656 0.82130 0.84378 0.86801 0.87925 0.88659 0.90162 0.91132 0.91903 0.93807 0.93822 0.95070 0.95864 0.97451 0.98756 0.99987 1.01841 1.03051 1.03923 1.06284 1.07294 1.10547 1.12375 1.13002 1.14449 1.15454 1.16194 1.17377 1.18528 1.21152 1.22826 1.24944 1.25412 1.28350 1.31286 1.34119 1.36162 1.39892 1.45061 1.48363 1.50108 5.87207 5.88834 5.89778 5.90184 5.92118 5.93371 8.64419 8.72157 22.27384 22.42600 22.46191 22.49621 22.55220 22.56029 22.57482 22.60994 22.61858 22.63512 22.64280 22.67436 22.68460 22.68768 22.71970 22.76912 22.77389 22.77643 22.83002 217.52522 217.60016 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 36 37 Cl Cl 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 H H H H H H 0.001323 0.010353 0.397300 0.084932 0.237897 0.182794 0.262415 -0.653073 -0.576393 0.279113 -0.404946 -0.390987 -0.853021 -0.550623 -0.262746 -0.263309 -0.416319 -0.405265 -0.230777 -0.232320 -0.242517 0.261169 0.277783 0.247711 0.247939 0.270749 0.242936 0.238732 0.241729 0.338872 0.228035 0.230068 0.261682 0.253429 0.227573 0.227550 0.230211 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 Cl Cl C C C C C C C C C C C C C C C C C C C 0.001323 0.010353 0.397300 0.084932 0.237897 0.182794 0.262415 -0.391903 -0.050898 0.279113 -0.157007 -0.120238 -0.129623 -0.211751 -0.034710 -0.033240 -0.154638 -0.151836 -0.003204 -0.004770 -0.012306 0.00000 6.52401328e-01 8.61707219e-01 -2.96582951e-01 2.99556045e+02 -1.16317570e+01 2.74163285e+02 1.62350606e+01 -2.90037703e-01 1.29467733e+02 -5.6940 -0.0023 -0.0018 -0.0018 4.1144 6.7035 30.0694 31.9504 43.3281 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 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|A|A|A|A|A|A 29.8600 31.8838 43.3220 56.4350 68.1841 83.8927 121.0567 142.5231 188.1366 191.5734 215.3374 226.3103 247.1678 263.8256 292.0228 308.2388 344.7088 383.0855 406.2436 411.7780 441.2231 466.4990 481.7036 495.5935 529.1765 575.7048 587.4300 605.0564 611.2597 632.1001 646.7440 656.9785 694.9021 706.9772 723.4356 766.1714 773.5202 778.9074 797.9498 856.4949 881.0442 883.3671 902.5342 917.0768 927.0182 948.4432 967.2823 979.5308 988.2345 994.0695 998.5166 1027.6467 1032.5377 1033.7359 1047.8522 1064.9738 1076.1586 1082.8784 1153.7389 1156.4585 1172.7631 1179.9825 1182.4526 1191.6171 1191.9097 1244.5541 1265.8728 1273.2994 1299.7330 1311.8229 1328.6666 1361.2006 1376.2307 1382.6500 1400.0517 1407.9455 1430.2670 1433.7235 1449.6743 1460.6542 1483.9122 1485.7370 1491.3007 1520.4566 1578.7642 1583.5881 1598.9515 1610.1358 1622.4041 2977.0912 3016.5455 3047.0281 3075.1972 3100.4910 3122.1668 3127.0010 3128.7411 3134.9990 3135.8773 3139.6104 3144.6497 3148.5348 3160.9964 3164.0440 3170.1358 10.7304 10.5353 5.6991 4.8168 4.0516 4.4879 5.5415 3.6375 1.1347 11.3821 4.4617 4.0470 6.2102 4.6150 8.6431 4.0816 3.6464 3.4913 2.8241 2.5082 3.5752 4.4322 4.9771 4.1008 3.8429 4.1758 4.6029 5.0061 5.7108 4.6127 5.4428 4.0019 4.9786 1.8323 4.0164 2.3635 2.1387 1.9124 2.7189 1.2586 2.0223 1.7819 1.7282 4.2915 1.4916 1.8636 1.3662 1.3789 5.8886 1.3244 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