Gaussian 09 GINC-KIMIK2027 CBGUSER 000266897 EM64L-G09RevD.01 3-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 155.56 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:30ClCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23372.inp" -scrdir="/scratch/" chk=000266897.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 000266897 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 35 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 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 3 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 2 3 4 12 5 13 14 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 11 27 28 29 30 1.8222 1.5276 1.5265 1.1171 1.5352 1.111 1.115 1.5352 1.1073 1.1187 1.5346 1.1099 1.1091 1.536 1.1152 1.1061 1.5342 1.1168 1.1062 1.5355 1.1079 1.1087 1.5367 1.1058 1.1148 1.5359 1.1084 1.1139 1.1074 1.1087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 11 11 27 9 9 9 10 10 29 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 12 4 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 108.1899 106.8836 104.6012 116.8142 109.3929 110.212 117.4675 108.3123 107.8527 107.945 108.7345 105.9539 112.306 110.0977 109.1794 110.1479 109.5752 105.2906 115.5802 109.505 108.001 108.6316 109.1181 105.5375 113.2743 109.6691 109.8623 108.2812 109.395 106.097 113.9346 108.5171 109.2716 109.49 109.8083 105.4675 114.8948 108.6766 109.1442 109.481 108.4685 105.7875 113.4909 109.8297 109.5308 109.401 108.5643 105.7248 115.8082 108.4488 109.0006 108.5044 108.932 105.6724 114.9915 108.7846 109.0061 109.5262 108.3626 105.7707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 4 12 12 12 1 1 1 3 3 3 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 56.9705 -65.5647 -179.8179 -63.6016 173.8632 59.6101 170.3599 47.8247 -66.4284 179.0031 55.8719 -59.2529 -59.7356 177.1332 62.0085 65.8945 -57.2366 -172.3614 67.5158 -55.5311 -169.9814 -169.7611 67.1919 -47.2583 -55.2468 -178.2937 67.256 156.7447 35.6553 -80.5887 -80.1523 158.7583 42.5142 35.2267 -85.8628 157.8932 53.7492 -68.5014 176.976 177.2561 55.0055 -59.517 -68.1582 169.5913 55.0687 -55.4607 -178.4827 66.5974 66.4081 -56.6138 -171.5337 -178.3859 58.5922 -56.3278 -155.8368 81.3601 -34.3365 -34.1228 -156.926 87.3775 81.2287 -41.5744 -157.271 -68.7617 169.032 54.4463 53.8287 -68.3776 177.0367 168.8154 46.6091 -67.9767 53.549 176.7827 -68.3329 176.5882 -60.1782 54.7062 -68.4901 54.7436 169.628 70.9475 -51.89 -166.8231 -166.8757 70.2867 -44.6463 -52.2965 -175.134 69.933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5886 NPrTT= 28253 LenC2= 5674 LenP2D= 19464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.23D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00353 0.00460 0.00530 0.00894 0.01076 0.01094 0.01515 0.02064 0.02980 0.03157 0.03266 0.03404 0.03528 0.03649 0.03819 0.04180 0.04357 0.04610 0.04663 0.04706 0.04727 0.04739 0.04831 0.05329 0.05649 0.05779 0.06444 0.08373 0.08586 0.08626 0.08752 0.08803 0.09164 0.09188 0.09284 0.09337 0.09530 0.09855 0.11087 0.12421 0.12577 0.12733 0.12829 0.12916 0.13225 0.13561 0.14352 0.16322 0.18213 0.20996 0.21951 0.22055 0.22931 0.25223 0.26628 0.28331 0.28477 0.28846 0.28922 0.29099 0.29284 0.29633 0.30453 0.31326 0.31771 0.31830 0.32079 0.32121 0.32410 0.32507 0.32642 0.32700 0.32739 0.32751 0.32775 0.32838 0.32873 0.32925 0.33003 0.33031 0.33058 0.33633 0.36797 RFO step: Lambda=-1.38343514D-06. 1 2 3 0.00150909 0.00000113 0.00000000 0.00000139 0.00000127 0.00000127 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 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 D87 D88 D89 D90 3.65452 2.91467 2.91125 2.08755 2.93522 2.09250 2.09725 2.94219 2.09020 2.07945 2.93831 2.09277 2.09741 2.94084 2.08473 2.09482 2.93517 2.08486 2.09540 2.93795 2.09752 2.09791 2.94101 2.09576 2.08576 2.93894 2.09684 2.09340 2.09801 2.09835 1.88694 1.86795 1.77510 2.08295 1.89922 1.92593 2.09554 1.86209 1.86331 1.87267 1.91654 1.83713 1.98094 1.88885 1.89578 1.91504 1.92645 1.85194 2.06373 1.88867 1.85559 1.89623 1.89403 1.85499 1.99329 1.92376 1.90575 1.90061 1.89003 1.84423 2.01285 1.90211 1.88062 1.91794 1.90604 1.83566 2.05643 1.88500 1.88988 1.89786 1.87374 1.85073 2.00661 1.90772 1.91731 1.88694 1.90012 1.83736 2.06732 1.86115 1.91288 1.86440 1.91290 1.82912 2.05588 1.89144 1.88937 1.89676 1.87051 1.84944 1.05933 -1.07266 -3.03029 -1.07871 3.07248 1.11485 2.97384 0.84184 -1.11578 3.09531 0.96521 -1.03811 -1.04049 3.11260 1.10928 1.17774 -0.95235 -2.95568 1.13182 -1.03193 -3.01848 -3.02454 1.09489 -0.89166 -1.03658 3.08285 1.09630 2.65958 0.51354 -1.50500 -1.50813 2.62901 0.61047 0.52674 -1.61930 2.64534 0.94348 -1.22274 3.07726 3.10348 0.93726 -1.04593 -1.16983 2.94714 0.96395 -0.96162 -3.11895 1.16734 1.19693 -0.96040 -2.95729 -3.08888 1.03697 -0.95992 -2.63652 1.52138 -0.48642 -0.47862 -2.60391 1.67147 1.52656 -0.59873 -2.60653 -1.15836 3.02416 1.05336 0.99249 -1.10817 -3.07897 2.98763 0.88696 -1.08383 0.96342 3.12435 -1.16042 3.09992 -1.02233 0.97609 -1.19582 0.96511 2.96353 1.17515 -0.98311 -2.97455 -3.00904 1.11589 -0.87555 -1.03656 3.08836 1.09692 -0.00015 -0.00021 -0.00020 0.00000 -0.00019 0.00005 -0.00002 -0.00001 0.00001 0.00007 -0.00007 -0.00001 -0.00004 -0.00011 0.00019 -0.00004 -0.00002 0.00010 -0.00003 -0.00022 -0.00002 -0.00004 -0.00010 -0.00003 0.00016 -0.00022 0.00001 0.00002 -0.00002 -0.00004 0.00003 -0.00005 -0.00003 0.00002 -0.00003 0.00005 -0.00004 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00007 0.00007 0.00006 -0.00001 0.00001 -0.00008 0.00006 -0.00005 0.00000 0.00009 -0.00001 0.00005 0.00001 -0.00002 0.00001 -0.00008 0.00003 0.00004 0.00002 -0.00008 -0.00002 0.00002 0.00002 -0.00003 -0.00003 0.00006 0.00003 -0.00004 0.00000 0.00007 0.00000 -0.00002 -0.00010 0.00001 0.00004 -0.00015 0.00005 0.00005 0.00004 0.00005 -0.00001 -0.00003 -0.00001 0.00007 0.00003 -0.00004 0.00000 0.00003 0.00000 -0.00001 0.00005 0.00003 0.00001 -0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00004 0.00003 -0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00014 0.00008 0.00006 0.00006 0.00000 -0.00002 0.00009 0.00004 0.00001 -0.00004 -0.00006 -0.00005 -0.00001 -0.00004 -0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00005 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00014 -0.00006 -0.00009 -0.00010 -0.00001 -0.00004 -0.00007 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00003 -0.00003 -0.00003 0.00000 -0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00176 0.00014 0.00019 -0.00005 -0.00021 0.00006 -0.00012 -0.00028 0.00006 0.00002 0.00007 -0.00006 -0.00005 -0.00001 0.00015 0.00001 -0.00004 0.00008 0.00001 -0.00022 -0.00004 -0.00007 0.00005 0.00001 0.00012 -0.00024 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-0.00224 -0.00151 -0.00171 -0.00166 -0.00093 -0.00113 -0.00141 -0.00068 -0.00088 0.00213 0.00205 0.00169 0.00175 0.00167 0.00130 0.00198 0.00191 0.00154 0.00123 0.00080 0.00113 0.00072 0.00030 0.00063 0.00066 0.00023 0.00056 -0.00189 -0.00143 -0.00165 -0.00189 -0.00144 -0.00165 -0.00149 -0.00103 -0.00125 0.00092 -0.00030 -0.00059 0.00003 -0.00002 0.00005 0.00003 0.00013 0.00000 0.00001 -0.00019 0.00003 -0.00006 -0.00025 0.00014 -0.00007 -0.00005 0.00005 -0.00006 -0.00012 -0.00001 -0.00004 -0.00030 -0.00005 0.00008 -0.00013 -0.00004 0.00004 0.00001 -0.00004 -0.00028 -0.00047 -0.00086 0.00036 0.00052 0.00048 0.00020 0.00035 -0.00008 0.00010 -0.00048 -0.00011 -0.00028 0.00047 0.00001 0.00000 -0.00014 -0.00003 -0.00032 0.00016 0.00000 -0.00004 0.00034 -0.00013 0.00022 0.00003 -0.00035 -0.00015 0.00015 0.00010 0.00019 -0.00036 0.00038 0.00000 -0.00018 -0.00003 -0.00015 -0.00033 0.00042 0.00011 0.00005 -0.00009 -0.00004 -0.00011 0.00010 0.00024 -0.00027 0.00010 -0.00013 0.00020 -0.00007 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-0.00012 -0.00200 -0.00135 -0.00164 -0.00126 -0.00061 -0.00090 -0.00123 -0.00059 -0.00088 -0.00276 -0.00223 -0.00254 -0.00253 -0.00200 -0.00232 -0.00241 -0.00189 -0.00220 0.00208 0.00183 0.00139 0.00122 0.00097 0.00054 0.00143 0.00118 0.00075 0.00096 0.00038 0.00081 0.00047 -0.00011 0.00032 0.00050 -0.00007 0.00035 -0.00150 -0.00086 -0.00107 -0.00128 -0.00063 -0.00084 -0.00085 -0.00020 -0.00041 3.65368 2.91451 2.91085 2.08752 2.93499 2.09261 2.09717 2.94204 2.09026 2.07948 2.93819 2.09274 2.09731 2.94058 2.08503 2.09476 2.93508 2.08499 2.09535 2.93761 2.09747 2.09780 2.94075 2.09572 2.08597 2.93858 2.09686 2.09343 2.09797 2.09823 1.88686 1.86760 1.77462 2.08291 1.89950 1.92647 2.09522 1.86259 1.86300 1.87300 1.91631 1.83724 1.98082 1.88859 1.89576 1.91513 1.92665 1.85207 2.06328 1.88874 1.85544 1.89621 1.89451 1.85512 1.99341 1.92424 1.90530 1.90064 1.88966 1.84440 2.01305 1.90199 1.88041 1.91825 1.90578 1.83574 2.05604 1.88458 1.89053 1.89786 1.87381 1.85088 2.00678 1.90745 1.91764 1.88660 1.89999 1.83760 2.06659 1.86148 1.91289 1.86476 1.91285 1.82935 2.05529 1.89130 1.88997 1.89675 1.87057 1.84960 1.06085 -1.07179 -3.02963 -1.07661 3.07392 1.11609 2.97491 0.84226 -1.11558 3.09514 0.96521 -1.03812 -1.04110 3.11216 1.10882 1.17805 -0.95188 -2.95521 1.13026 -1.03318 -3.01984 -3.02537 1.09438 -0.89228 -1.03722 3.08253 1.09587 2.66213 0.51559 -1.50317 -1.50595 2.63070 0.61194 0.52926 -1.61728 2.64714 0.94360 -1.22307 3.07700 3.10332 0.93666 -1.04646 -1.16958 2.94694 0.96382 -0.96361 -3.12030 1.16570 1.19568 -0.96101 -2.95819 -3.09011 1.03639 -0.96080 -2.63927 1.51915 -0.48897 -0.48115 -2.60591 1.66916 1.52414 -0.60062 -2.60874 -1.15629 3.02599 1.05476 0.99371 -1.10720 -3.07843 2.98906 0.88814 -1.08309 0.96437 3.12472 -1.15961 3.10039 -1.02244 0.97641 -1.19532 0.96503 2.96388 1.17365 -0.98397 -2.97562 -3.01032 1.11526 -0.87639 -1.03742 3.08816 1.09651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000059 0.007477 0.001509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.073994e-06 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 2 3 4 12 5 13 14 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 11 27 28 29 30 1.9339 1.5424 1.5406 1.1047 1.5532 1.1073 1.1098 1.5569 1.1061 1.1004 1.5549 1.1074 1.1099 1.5562 1.1032 1.1085 1.5532 1.1033 1.1088 1.5547 1.11 1.1102 1.5563 1.109 1.1037 1.5552 1.1096 1.1078 1.1102 1.1104 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 1 1 1 3 3 4 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 11 11 27 9 9 9 10 10 29 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 12 4 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 108.1137 107.0256 101.7055 119.3443 108.8171 110.3474 120.0654 106.6899 106.7599 107.2962 109.8098 105.2599 113.4993 108.2234 108.6203 109.7239 110.3775 106.1081 118.2429 108.2129 106.3178 108.6461 108.5199 106.2829 114.2069 110.2234 109.1913 108.8972 108.2905 105.6663 115.328 108.983 107.7518 109.8901 109.2082 105.1758 117.8248 108.0023 108.2819 108.7393 107.3573 106.0393 114.9703 109.3041 109.8537 108.1139 108.8687 105.2731 118.4489 106.6362 109.6 106.8222 109.6012 104.8008 117.7933 108.3717 108.2528 108.6763 107.1726 105.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 1 1 4 4 4 12 12 12 1 1 1 3 3 3 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 60.6952 -61.4589 -173.6227 -61.8057 176.0401 63.8763 170.3883 48.2341 -63.9297 177.3481 55.3027 -59.4793 -59.6157 178.3388 63.5569 67.4795 -54.5659 -169.3478 64.8488 -59.125 -172.9462 -173.2935 62.7327 -51.0885 -59.3917 176.6345 62.8133 152.3827 29.4237 -86.2302 -86.4096 150.6314 34.9775 30.1798 -92.7792 151.5668 54.0574 -70.0578 176.3138 177.8161 53.7009 -59.9275 -67.0264 168.8584 55.23 -55.0966 -178.7025 66.8839 68.5792 -55.0267 -169.4403 -176.9798 59.4143 -54.9993 -151.0614 87.1686 -27.87 -27.423 -149.193 95.7684 87.4653 -34.3047 -149.3433 -66.3693 173.2714 60.3532 56.8658 -63.4935 -176.4117 171.1785 50.8192 -62.099 55.1997 179.0118 -66.487 177.6125 -58.5754 55.9258 -68.5156 55.2965 169.7977 67.3312 -56.328 -170.4292 -172.4051 63.9356 -50.1655 -59.3907 176.95 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 155.56 AuxInfo=1/0/N:11,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:30ClCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.822189 0.000000 2.718812 1.527628 0.000000 2.695575 1.526464 2.601450 0.000000 3.185462 2.617993 1.535192 3.257737 0.000000 4.119565 2.542790 3.123210 1.535184 3.878107 0.000000 3.998885 3.277529 2.597377 3.185248 1.534627 3.546042 0.000000 5.229511 3.879878 4.347997 2.565074 4.699466 1.536008 3.861047 0.000000 5.056036 3.839159 3.088566 3.529746 2.572783 3.190337 1.534202 3.276772 0.000000 5.387458 4.298878 4.476623 3.078966 4.302127 2.589005 3.068249 1.535545 2.591287 0.000000 5.871999 4.669669 4.322808 3.852154 3.902573 3.253383 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74381 1.22406 0.97388 1.01162 1.07688 0.93064 1.79415 1.80250 1.79207 0.22836 0.22761 0.22844 0.81012 0.91725 0.78505 0.79798 0.96804 0.73814 1.17448 0.81394 0.72714 0.74588 0.81993 0.92361 0.81379 0.11993 0.16023 0.13611 1.17428 0.81421 0.72229 0.61841 0.92245 0.85308 0.88887 0.18204 0.04958 0.15151 1.17427 0.81417 0.72303 0.60548 0.86050 0.91686 0.89085 0.01146 0.17915 0.14654 1.17428 0.81424 0.72243 0.62483 0.88282 0.88173 0.89857 0.10751 0.13905 0.14959 1.17427 0.81420 0.72284 0.62107 0.86018 0.92296 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3.582974 2.908283 4.401701 4.413470 4.787431 5.161139 5.563287 0.000000 2.949598 2.141499 1.107302 3.551100 2.159028 4.177391 3.567321 5.482105 4.174058 5.695974 5.478713 2.377947 0.000000 3.802582 2.144257 1.109819 2.920031 2.193783 2.909260 2.934809 4.107158 2.902426 4.411564 4.097739 2.483686 1.762018 0.000000 2.885669 2.159289 3.566100 1.106085 4.345837 2.193143 4.381834 3.083830 4.760927 3.844409 4.870086 2.463799 4.299966 3.887735 0.000000 2.930994 2.160274 2.942289 1.100396 3.112350 2.197286 2.765748 2.682261 3.339252 2.704696 3.500452 3.076272 3.912135 3.351979 1.763429 0.000000 2.902714 2.930418 2.171240 3.705279 1.107449 4.664751 2.178350 5.451091 3.555107 5.019919 4.745393 3.857953 2.484338 3.093182 4.509277 3.319111 0.000000 4.259628 3.563248 2.147838 4.373176 1.109904 4.801149 2.178506 5.579273 2.922307 5.168240 4.427359 4.304023 2.377526 2.496311 5.374065 4.185203 1.774146 0.000000 4.521168 2.652459 2.752365 2.197406 3.553541 1.103194 3.400414 2.179665 2.800445 2.982788 3.155742 2.945407 3.672779 2.115708 3.062306 2.761953 4.412382 4.158902 0.000000 4.694641 3.054007 3.884191 2.188062 4.901934 1.108532 4.794404 2.175660 4.395439 3.578332 4.364842 2.975242 4.672298 3.495922 2.378897 3.061078 5.539969 5.667548 1.762482 0.000000 3.815715 3.197418 3.000495 2.819689 2.179652 3.412171 1.103262 3.542403 2.189908 2.713653 2.674610 4.274982 3.972138 3.411669 3.698685 1.956886 2.456912 3.080043 3.432066 4.488287 0.000000 4.921689 4.383391 3.574617 4.398128 2.167611 4.796290 1.108837 4.901683 2.185244 3.870241 3.096292 5.415452 4.320384 3.896828 5.360689 3.672814 2.480914 2.448979 4.475533 5.881219 1.757043 0.000000 6.322582 4.713348 5.054763 3.545121 5.466986 2.172913 4.668972 1.109960 3.723909 2.181252 2.904704 5.058399 6.064606 4.507076 4.016706 3.736828 6.258070 6.121165 2.456156 2.478146 4.405339 5.546869 0.000000 5.597354 4.386801 5.172608 2.901477 5.568328 2.176747 4.798853 1.110165 4.388390 2.163182 3.571560 4.801356 6.190628 4.978437 2.973556 2.955801 6.091344 6.457661 3.078858 2.453448 4.149966 5.670527 1.773528 0.000000 6.137948 4.864363 3.864959 4.763714 3.099642 4.386783 2.186630 4.366815 1.109028 3.577590 2.173775 5.648792 4.668592 3.479821 5.845951 4.417605 4.031495 3.002079 3.686732 5.363483 3.050421 2.366634 4.540966 5.398455 0.000000 5.085934 3.480239 2.717432 3.353889 2.682970 2.789026 2.189793 3.163921 1.103736 2.982022 2.179769 4.117100 3.648101 2.090401 4.432569 3.345083 3.736549 2.951176 1.958923 3.690231 2.770610 3.049868 3.378847 4.234661 1.758712 0.000000 6.557834 5.445873 5.697769 4.150096 5.463963 3.561508 4.160745 2.153149 3.562731 1.109599 2.156098 6.185376 6.804977 5.502502 4.637805 3.633079 6.026242 6.192558 3.957347 4.322598 3.628359 4.660528 2.491167 2.384395 4.323394 3.961105 0.000000 4.926932 4.071454 4.394165 2.881459 4.072925 2.932434 2.890995 2.190826 2.925292 1.107779 2.191305 4.963630 5.478346 4.491288 3.454727 2.076699 4.456599 4.958219 3.394789 3.899469 2.077099 3.485645 3.097597 2.504643 3.897340 3.382989 1.756815 0.000000 6.910793 5.416361 5.038536 4.638053 4.751845 3.703432 3.552865 2.900036 2.178042 2.181081 1.110220 6.088317 6.054000 4.490001 5.514597 4.362576 5.643901 5.077739 3.350977 4.530117 3.734453 4.023522 2.691454 3.840735 2.475940 2.463722 2.496764 3.097829 0.000000 6.635732 5.553940 5.168604 4.781656 4.416613 4.384715 2.909019 3.569007 2.176609 2.161353 1.110398 6.454467 6.196271 4.974088 5.641137 4.117646 5.061906 4.818578 4.231994 5.397811 2.929262 2.988982 3.838481 4.309273 2.456651 3.079466 2.380853 2.507542 1.773059 0.000000 1.3062858 0.6123674 0.4877486 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 28253 LenC2= 5650 LenP2D= 19248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.61D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -851.568342035385 -851.632941496928 -0.064599461543 -851.858675818334 -0.225734321405 -851.859807466797 -0.001131648464 -851.862074218483 -0.002266751686 -851.862179888337 -0.000105669854 -851.862183725418 -0.000003837081 -851.862426322832 -0.000242597414 -851.862426962582 -0.000000639750 -851.862426961002 0.000000001580 -851.862426979524 -0.000000018522 -851.862426980308 -0.000000000783 -851.862426980358 -0.000000000050 -851.862426980366 -0.000000000008 -851.862426980 14 8.487227124423e+02 -3.555229972531e+03 1.077859115450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.70084923e-01 -3.44459680e-02 5.62363441e-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 17 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 1 1 1 -0.027126196 -0.000061408 -0.023661408 0.007350309 0.009404795 0.018709185 -0.001487817 -0.005514553 0.012437342 0.006627246 0.001196361 -0.009298050 -0.005884784 -0.008836756 -0.005051632 0.000174608 -0.001227757 0.010883267 0.001207873 0.002285259 -0.009376375 0.004956749 0.007120207 0.000046789 -0.001155994 -0.001030182 0.008635534 0.003177820 0.001637410 -0.007979609 0.007758499 -0.003690329 -0.000276206 0.004007042 -0.004431781 -0.004323948 0.001781393 0.002133884 -0.000848970 -0.007055647 -0.000226839 -0.000903678 -0.001667057 0.000059556 0.001751319 -0.008509358 0.009726800 0.009120920 0.000009716 0.000564178 0.002150657 0.000330214 0.000482724 0.001505063 -0.000799804 0.011284346 -0.003439822 -0.000413668 0.001397109 0.000792906 -0.000168927 -0.013336753 0.004457989 0.000293145 -0.001589001 -0.000450152 0.001333452 -0.000162841 0.000458934 -0.000575946 0.000823285 -0.000585750 0.000421854 -0.001802683 0.000534117 0.005378721 -0.008873939 -0.005530617 -0.000020560 0.000142915 0.000277062 0.008601570 0.002394586 0.000144703 0.001626898 0.000938227 0.000654253 -0.000171352 -0.000806820 -0.000833821 0.027126196 0.006423472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -851.875420133085 -851.875468602719 -0.000048469634 -851.875468249907 0.000000352812 -851.875546960375 -0.000078710468 -851.875547282335 -0.000000321960 -851.875547236650 0.000000045686 -851.875547317557 -0.000000080908 -851.875547318394 -0.000000000837 -851.875547318428 -0.000000000033 -851.875547318428 -0.000000000001 -851.875547318 10 8.482821107905e+02 -3.514922043403e+03 1.058032026298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.666788 -9.956933 -9.902436 -9.897090 -9.896418 -9.894215 -9.890859 -9.890466 -9.890375 -9.887145 -9.886110 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0.993382 1.011801 1.022603 1.042237 1.059636 1.070192 1.084056 1.101666 1.121825 1.138222 1.156848 1.167199 1.187618 1.214527 1.236327 1.263151 1.268903 1.275428 1.333047 1.377336 1.412384 1.415830 1.561498 5.929526 5.942682 5.959399 8.730356 22.464619 22.522768 22.538122 22.609207 22.629557 22.654708 22.662185 22.672926 22.686397 22.702678 217.609566 137.017084 15.960029 15.957839 15.957169 15.958120 15.958965 15.958763 15.959400 15.958305 15.958321 15.958168 21.398196 20.480495 20.496699 20.496893 1.791440 1.548133 1.358556 2.068929 1.409194 1.689314 1.333847 1.507316 1.280830 1.350346 1.267351 0.861358 1.014836 0.970842 1.015577 1.054753 1.073771 1.260271 1.132422 1.141821 1.282000 1.137632 1.112331 1.342568 1.312864 1.418622 1.253295 1.295034 1.328587 1.286589 1.210946 2.294468 2.260770 2.395189 1.101897 1.153407 1.094068 0.897027 1.054579 1.124607 1.083275 1.157494 1.107845 1.249249 1.183584 1.117674 1.184149 1.279133 1.157905 1.302055 1.355816 1.211051 1.327634 1.470469 1.262965 1.486543 1.177678 1.523043 1.251949 1.128339 1.220694 1.189299 1.332192 1.166831 1.249942 1.324219 1.406233 1.786379 1.466290 1.455408 1.653874 1.534489 1.774600 1.516836 1.513810 2.597173 2.627509 2.388878 2.287532 2.273138 2.299905 2.189389 2.282586 2.265104 2.257786 1.711061 1.989669 1.600283 1.956926 1.643157 1.966971 2.121200 2.184334 2.540491 2.802760 2.477581 2.590979 3.017178 2.981144 2.922081 2.839597 3.088804 3.047572 3.078041 3.068057 3.117384 3.063791 3.022217 2.658514 2.844573 2.816030 2.859657 2.683275 2.769724 2.702265 2.731793 2.698598 2.692180 2.724948 2.793956 2.700760 2.750316 2.810918 2.796187 2.801539 2.961731 16.527486 16.524257 16.568858 34.781070 57.422186 57.418923 57.417042 57.402901 57.405740 57.384455 57.374642 57.371345 57.388601 57.376250 561.770854 8.482821107905D+02 PT1038.800S Sat Mar 3 08:32:01 2018 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 Cl 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 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0.35939 0.37004 0.38023 0.39827 0.41398 0.42048 0.43219 0.45174 0.45995 0.46866 0.47769 0.50550 0.52067 0.53310 0.53380 0.54283 0.56578 0.59996 0.61998 0.63976 0.68048 0.70587 0.74329 0.78644 0.79029 0.88049 0.88873 0.92049 0.93644 0.95285 0.96265 0.99338 1.01180 1.02260 1.04224 1.05964 1.07019 1.08406 1.10167 1.12182 1.13822 1.15685 1.16720 1.18762 1.21453 1.23633 1.26315 1.26890 1.27543 1.33305 1.37734 1.41238 1.41583 1.56150 5.92953 5.94268 5.95940 8.73036 22.46462 22.52277 22.53812 22.60921 22.62956 22.65471 22.66218 22.67293 22.68640 22.70268 217.60957 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.66679 -9.95693 -9.90244 -9.89709 -9.89642 -9.89422 -9.89086 -9.89047 -9.89038 -9.88714 -9.88611 -9.14560 -6.97063 -6.95812 -6.95803 -0.76782 -0.72855 -0.71011 -0.69015 -0.64746 -0.63790 -0.58468 -0.56023 -0.51578 -0.50454 -0.47676 -0.43779 -0.42287 -0.39976 -0.39174 -0.38742 -0.38199 -0.36535 -0.34699 -0.34020 -0.33915 -0.32904 -0.30922 -0.30430 -0.29464 -0.28521 -0.28223 -0.27432 -0.26775 -0.26115 -0.25586 -0.23753 -0.23575 -0.02135 0.06944 0.08155 0.08542 0.08910 0.09966 0.11535 0.12599 0.13337 0.13720 0.14141 0.14519 0.14800 0.15920 0.16100 0.16687 0.17941 0.18599 0.18834 0.19789 0.20833 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74382 1.22405 0.97402 1.01210 1.07657 0.93481 1.79310 1.80227 1.79221 0.22885 0.22797 0.22886 0.79166 0.91023 0.78152 0.81975 0.98944 0.77866 1.17462 0.81391 0.73258 0.75236 0.79534 0.91701 0.78383 0.12967 0.13816 0.13700 1.17430 0.81422 0.72377 0.62528 0.92300 0.84703 0.88545 0.16466 0.05337 0.16664 1.17428 0.81419 0.72406 0.62026 0.85480 0.91554 0.89457 0.01412 0.16838 0.15599 1.17431 0.81425 0.72360 0.63091 0.87698 0.87332 0.89799 0.10816 0.14253 0.13511 1.17430 0.81422 0.72280 0.63776 0.84876 0.92397 0.87944 0.06193 0.16689 0.16117 1.17430 0.81424 0.72276 0.63263 0.85009 0.92264 0.88177 0.05044 0.17637 0.15828 1.17433 0.81425 0.72426 0.63050 0.86447 0.88545 0.89261 0.11767 0.15140 0.13467 1.17430 0.81423 0.72309 0.63058 0.86521 0.90378 0.88318 0.05538 0.16859 0.16339 1.17431 0.81426 0.72253 0.63240 0.91123 0.85380 0.88292 0.15553 0.06567 0.17127 1.17433 0.81425 0.72416 0.63012 0.87601 0.86503 0.90105 0.15963 0.09971 0.14565 0.51480 0.22402 0.51201 0.26452 0.51171 0.29341 0.51300 0.25789 0.51648 0.26396 0.51090 0.26715 0.51399 0.29835 0.51943 0.28608 0.51513 0.27685 0.51970 0.28253 0.51505 0.27939 0.51350 0.29126 0.51404 0.29351 0.51528 0.28087 0.52068 0.28911 0.51414 0.29119 0.51599 0.29104 0.51370 0.29409 0.51407 0.29579 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 Cl 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 H H H -0.109895 -0.374475 -0.377714 -0.336198 -0.377173 -0.391236 -0.383514 -0.389606 -0.381738 -0.383927 -0.389931 0.261188 0.223471 0.194882 0.229116 0.219554 0.221954 0.187660 0.194496 0.208023 0.197770 0.205555 0.195233 0.192457 0.203847 0.190209 0.194673 0.192973 0.192209 0.190133 0.00000 9.12630911e-01 -5.07894686e-02 6.58147025e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3197 -0.1291 1.6728 2.8629 -85.4810 -74.9824 -77.2255 1.7991 -4.9523 1.2032 -6.2513 4.2472 2.0041 1.7991 -4.9523 1.2032 89.0917 -9.4419 19.3231 18.3141 -9.8435 19.5663 19.5706 -3.8894 6.8736 -3.0871 -2095.3595 -926.8692 -362.8796 60.2720 -94.6514 25.3588 11.0046 -58.6525 11.9045 -493.5405 -388.0186 -217.0681 12.6616 -25.9800 12.5214 0 -851.8755473 6.017E-9 5.935E-5 -4.6477244,3.1577052,1.4900192,1.3375579,-3.681898,0.8945184 C01 [X(C10H19Cl1)] 0.9126309 -0.0507895 0.658147 @ 0.000111841 0.000043258 0.000091776 0.000232337 0.000057912 0.000037043 -0.000042572 0.000009747 -0.000111023 -0.000094542 -0.000062002 -0.000018893 0.000031170 -0.000066505 -0.000037785 0.000059991 -0.000127760 -0.000060775 -0.000010965 0.000064326 0.000081635 -0.000041614 0.000027024 -0.000009275 -0.000020683 0.000102112 -0.000087658 -0.000002973 -0.000014740 0.000063495 -0.000010565 -0.000077077 0.000015674 -0.000087815 -0.000011223 -0.000053411 -0.000043819 -0.000022768 0.000008778 0.000003836 0.000012213 -0.000044399 -0.000024939 0.000009100 0.000006529 0.000032509 -0.000058768 -0.000036681 0.000005550 0.000023205 -0.000016118 -0.000054563 0.000063387 -0.000000069 0.000042801 -0.000166309 0.000106506 0.000013345 -0.000015888 -0.000043722 -0.000038189 0.000095330 -0.000057467 -0.000015058 0.000016777 0.000021573 -0.000038418 -0.000023413 0.000030856 0.000058401 -0.000058498 0.000007637 0.000000503 0.000013401 -0.000043688 -0.000044594 0.000127843 0.000100379 0.000022678 -0.000002744 0.000021239 -0.000021010 -0.000010956 0.000004907 -0.000031576 -0.000010510 0.000010918 0.000008935 0.000063523 0.000012016 155.56 AuxInfo=1/0/N:11,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:30ClCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000266897 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H19Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 155.56 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:30ClCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23908.inp" -scrdir="/scratch/" chk=000266897-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 000266897 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 35 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 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 3 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 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 (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| 0.000300 0.000109 0.012205 0.004687 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.495275e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 756.7323294879 156 352 156 48 48 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 30 30 30 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 0 155.56 AuxInfo=1/0/N:11,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:30ClCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.933887 0.000000 2.823750 1.542377 0.000000 2.803200 1.540567 2.661043 0.000000 3.362083 2.681778 1.553249 3.370954 0.000000 4.262940 2.590410 3.227164 1.556943 3.996518 0.000000 4.210874 3.387952 2.667579 3.366346 1.554886 3.722939 0.000000 5.379149 3.931498 4.432732 2.613982 4.785078 1.556228 3.993359 0.000000 5.282116 3.960151 3.211921 3.692903 2.626124 3.365853 1.553226 3.382751 0.000000 5.591020 4.392762 4.588842 3.193871 4.413168 2.664129 3.208001 1.554694 2.664211 0.000000 6.060101 4.752794 4.422639 3.968725 3.962839 3.374543 2.622127 2.671972 1.556313 1.555222 0.000000 2.413935 1.104681 2.167576 2.185672 3.582974 2.908283 4.401701 4.413470 4.787431 5.161139 5.563287 0.000000 2.949599 2.141499 1.107301 3.551100 2.159027 4.177392 3.567320 5.482105 4.174058 5.695974 5.478713 2.377947 0.000000 3.802583 2.144257 1.109819 2.920030 2.193783 2.909260 2.934808 4.107158 2.902425 4.411564 4.097738 2.483686 1.762018 0.000000 2.885669 2.159289 3.566100 1.106085 4.345837 2.193143 4.381835 3.083829 4.760927 3.844409 4.870086 2.463799 4.299965 3.887735 0.000000 2.930994 2.160273 2.942289 1.100396 3.112350 2.197286 2.765748 2.682261 3.339252 2.704696 3.500452 3.076271 3.912134 3.351978 1.763429 0.000000 2.902714 2.930418 2.171240 3.705278 1.107449 4.664751 2.178350 5.451091 3.555108 5.019919 4.745393 3.857952 2.484338 3.093182 4.509277 3.319110 0.000000 4.259628 3.563247 2.147838 4.373176 1.109904 4.801149 2.178505 5.579273 2.922307 5.168240 4.427359 4.304022 2.377526 2.496311 5.374065 4.185203 1.774147 0.000000 4.521168 2.652459 2.752365 2.197406 3.553541 1.103193 3.400414 2.179665 2.800445 2.982789 3.155741 2.945406 3.672778 2.115708 3.062306 2.761952 4.412382 4.158902 0.000000 4.694641 3.054007 3.884191 2.188062 4.901935 1.108531 4.794405 2.175661 4.395439 3.578332 4.364842 2.975242 4.672298 3.495922 2.378896 3.061078 5.539969 5.667548 1.762482 0.000000 3.815716 3.197419 3.000496 2.819689 2.179652 3.412172 1.103262 3.542403 2.189908 2.713653 2.674609 4.274982 3.972138 3.411669 3.698686 1.956886 2.456912 3.080042 3.432066 4.488287 0.000000 4.921689 4.383391 3.574617 4.398127 2.167611 4.796290 1.108836 4.901682 2.185244 3.870241 3.096291 5.415451 4.320384 3.896827 5.360688 3.672814 2.480915 2.448979 4.475532 5.881219 1.757042 0.000000 6.322582 4.713348 5.054763 3.545122 5.466986 2.172913 4.668972 1.109961 3.723908 2.181252 2.904704 5.058399 6.064605 4.507075 4.016706 3.736828 6.258070 6.121165 2.456156 2.478146 4.405339 5.546869 0.000000 5.597354 4.386801 5.172608 2.901478 5.568329 2.176747 4.798854 1.110165 4.388389 2.163182 3.571560 4.801356 6.190628 4.978437 2.973556 2.955801 6.091344 6.457662 3.078858 2.453448 4.149966 5.670527 1.773529 0.000000 6.137948 4.864364 3.864959 4.763714 3.099642 4.386784 2.186630 4.366816 1.109028 3.577591 2.173776 5.648792 4.668592 3.479821 5.845951 4.417605 4.031496 3.002079 3.686732 5.363483 3.050420 2.366633 4.540966 5.398456 0.000000 5.085935 3.480240 2.717433 3.353890 2.682971 2.789027 2.189794 3.163921 1.103735 2.982023 2.179769 4.117100 3.648101 2.090401 4.432570 3.345083 3.736549 2.951176 1.958924 3.690232 2.770610 3.049868 3.378847 4.234662 1.758712 0.000000 6.557835 5.445874 5.697770 4.150097 5.463963 3.561509 4.160746 2.153149 3.562731 1.109599 2.156098 6.185376 6.804977 5.502501 4.637806 3.633080 6.026242 6.192558 3.957347 4.322599 3.628359 4.660528 2.491167 2.384395 4.323395 3.961105 0.000000 4.926933 4.071454 4.394165 2.881459 4.072925 2.932435 2.890996 2.190825 2.925293 1.107778 2.191305 4.963630 5.478346 4.491288 3.454727 2.076700 4.456599 4.958219 3.394789 3.899469 2.077100 3.485645 3.097597 2.504643 3.897340 3.382990 1.756815 0.000000 6.910793 5.416361 5.038536 4.638053 4.751845 3.703432 3.552866 2.900036 2.178041 2.181082 1.110220 6.088317 6.053999 4.490000 5.514597 4.362576 5.643901 5.077739 3.350977 4.530117 3.734453 4.023521 2.691454 3.840736 2.475940 2.463721 2.496765 3.097829 0.000000 6.635732 5.553940 5.168604 4.781655 4.416613 4.384715 2.909019 3.569006 2.176609 2.161353 1.110398 6.454466 6.196271 4.974087 5.641136 4.117645 5.061906 4.818578 4.231994 5.397811 2.929261 2.988982 3.838481 4.309273 2.456652 3.079466 2.380853 2.507542 1.773059 0.000000 C10H19Cl 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 0 155.56 AuxInfo=1/0/N:11,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:30ClCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3062856 0.6123673 0.4877486 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= 5886 NPrTT= 28253 LenC2= 5650 LenP2D= 19248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.61D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -851.594694744964 -851.656253383880 -0.061558638916 -851.870881231646 -0.214627847766 -851.871191441724 -0.000310210079 -851.875400018026 -0.004208576301 -851.875533274210 -0.000133256185 -851.875538778122 -0.000005503912 -851.875549906630 -0.000011128508 -851.875550210211 -0.000000303581 -851.875550205487 0.000000004724 -851.875550229982 -0.000000024495 -851.875550230392 -0.000000000410 -851.875550230422 -0.000000000030 -851.875550230436 -0.000000000013 -851.875550230 14 8.482818245929e+02 -3.514921775759e+03 1.058032071448e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931936. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.57D-15 1.08D-09 XBig12= 1.18D+02 3.40D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.57D-15 1.08D-09 XBig12= 6.97D+00 5.72D-01. 90 vectors produced by pass 2 Test12= 5.57D-15 1.08D-09 XBig12= 2.67D-02 2.13D-02. 90 vectors produced by pass 3 Test12= 5.57D-15 1.08D-09 XBig12= 8.44D-06 2.45D-04. 37 vectors produced by pass 4 Test12= 5.57D-15 1.08D-09 XBig12= 4.18D-10 1.38D-06. 3 vectors produced by pass 5 Test12= 5.57D-15 1.08D-09 XBig12= 1.60D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 400 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.517 2.255 111.681 -4.033 -0.615 98.285 194.931 2.048 169.375 -19.447 -1.203 177.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1368.400S Sat Mar 3 08:37:51 2018 -100.66678 -9.95694 -9.90244 -9.89710 -9.89642 -9.89422 -9.89086 -9.89047 -9.89038 -9.88715 -9.88612 -9.14560 -6.97063 -6.95812 -6.95802 -0.76782 -0.72855 -0.71011 -0.69015 -0.64746 -0.63790 -0.58468 -0.56023 -0.51578 -0.50455 -0.47676 -0.43779 -0.42288 -0.39976 -0.39174 -0.38743 -0.38199 -0.36535 -0.34699 -0.34020 -0.33915 -0.32904 -0.30921 -0.30430 -0.29464 -0.28520 -0.28223 -0.27432 -0.26775 -0.26114 -0.25586 -0.23752 -0.23574 -0.02135 0.06943 0.08155 0.08541 0.08906 0.09965 0.11534 0.12599 0.13337 0.13720 0.14140 0.14518 0.14800 0.15919 0.16099 0.16685 0.17940 0.18598 0.18834 0.19789 0.20833 0.21284 0.21503 0.21746 0.22890 0.24030 0.24476 0.24694 0.25444 0.26142 0.27460 0.29982 0.31536 0.32264 0.33306 0.33441 0.34380 0.35218 0.35535 0.35936 0.37004 0.38023 0.39827 0.41397 0.42047 0.43219 0.45174 0.45995 0.46866 0.47768 0.50549 0.52067 0.53309 0.53379 0.54282 0.56577 0.59987 0.61996 0.63975 0.68045 0.70584 0.74328 0.78644 0.79028 0.88048 0.88872 0.92046 0.93647 0.95285 0.96265 0.99339 1.01180 1.02261 1.04224 1.05962 1.07019 1.08405 1.10166 1.12182 1.13822 1.15685 1.16719 1.18762 1.21452 1.23632 1.26315 1.26890 1.27543 1.33305 1.37733 1.41238 1.41582 1.56150 5.92952 5.94265 5.95941 8.73036 22.46461 22.52276 22.53812 22.60920 22.62955 22.65470 22.66218 22.67292 22.68639 22.70267 217.60957 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 Cl 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 H H H -0.109847 -0.374495 -0.378088 -0.336292 -0.377114 -0.391107 -0.383534 -0.389697 -0.381736 -0.384125 -0.390002 0.261201 0.223543 0.195045 0.229141 0.219599 0.221976 0.187644 0.194487 0.208012 0.197791 0.205564 0.195266 0.192464 0.203868 0.190223 0.194709 0.193116 0.192247 0.190142 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl C C C C C C C C C C -0.109847 -0.113294 0.040500 0.112448 0.032506 0.011393 0.019821 -0.001967 0.012354 0.003700 -0.007613 0.00000 -9.62574518e-01 5.25065779e-03 5.84925924e-01 1.30517099e+02 2.25494689e+00 1.11681086e+02 -4.03263522e+00 -6.15469050e-01 9.82853159e+01 -31.7613 -7.5414 -0.0010 0.0001 0.0022 15.5180 65.5753 139.1706 146.8088 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 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 65.3883 139.1209 146.7052 160.2977 200.3450 215.0298 231.4413 285.0363 308.1550 321.9145 336.4590 361.2193 376.4882 451.9530 503.0337 546.9438 632.4461 688.4565 727.4076 751.9839 776.6377 784.9319 799.1831 876.0681 889.1852 921.8459 945.5422 977.4719 996.0191 1015.3213 1037.8317 1079.2208 1097.0434 1101.3281 1112.6962 1129.8965 1141.2874 1163.7911 1177.0483 1200.8897 1216.5861 1229.8225 1256.4256 1280.6536 1287.2518 1292.7515 1300.2016 1309.8142 1337.0353 1341.2843 1349.0636 1353.8282 1356.2740 1359.9490 1363.7450 1370.8719 1456.7264 1460.2967 1463.1012 1464.7198 1466.1913 1470.8749 1482.6172 1496.5587 1509.6378 2952.2561 2956.9470 2966.7482 2976.5063 2977.5574 2982.2059 2988.5369 2992.5399 3003.8913 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1.1227 1.3348 1.1161 1.2376 1.3971 1.5342 1.4623 1.4750 1.5028 1.5022 1.5127 1.5007 1.3548 1.3511 1.3599 1.3634 1.3705 1.3991 1.3972 1.4166 1.4624 5.4470 5.4628 5.5138 5.5589 5.5622 5.5909 5.6157 5.6246 5.8395 5.8564 5.7284 5.9020 5.9305 5.9480 5.9210 5.9762 6.0429 6.0392 6.1918 1.1589 0.5673 1.1298 0.3291 0.4554 0.1576 0.1462 1.0834 2.2153 1.3695 2.4098 3.4590 2.8386 3.3312 1.8662 8.6838 22.3939 10.9764 23.6481 13.5163 1.3103 10.7771 0.3267 1.6864 4.9213 2.9689 0.4077 1.1360 2.6009 0.4350 4.9916 1.5365 0.2247 16.7741 0.4419 1.5250 0.8223 2.8946 2.9401 1.5954 12.1794 5.3535 5.3660 2.2726 4.2612 5.8734 0.2865 2.8402 0.4987 4.5906 0.0212 0.2837 3.8603 0.4580 0.3302 0.3105 3.5341 5.2285 16.2288 11.3907 11.3799 0.1254 6.1042 0.7620 45.5249 32.5704 26.0953 26.5598 48.1826 40.8844 19.2838 82.1303 26.4162 26.1954 13.7354 8.1345 10.0794 114.3168 7.2680 31.8045 42.3726 125.3539 46.7599 25.6620 17 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 1 1 1 0.15 -0.09 0.14 -0.02 0.03 -0.04 -0.01 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