Gaussian 09 GINC-KIMIK2068 CBGUSER 000299374 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.11529999999993 0 1 AuxInfo=1/0/N:12,13,9,10,7,8,11,6,14,15,5,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:9.3,10.3,12.1,14.1/rA:31OO1OO1CCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s7;s8;s6;s9;s10s12;s1s2s11;s3s4s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18120.inp" -scrdir="/scratch/" chk=000299374.chk nprocshared=4 mem=3GB #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 000299374 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 5 14 14 15 31 15 6 7 8 11 15 16 9 17 18 10 19 20 12 21 22 13 23 24 14 25 26 13 27 28 29 30 1.4912 1.3805 1.1991 1.3804 0.9947 1.2054 1.5666 1.5271 1.5348 1.5343 1.5096 1.1232 1.5326 1.1126 1.1159 1.528 1.1097 1.1121 1.5318 1.111 1.1106 1.5331 1.1088 1.1098 1.5144 1.1076 1.1109 1.5318 1.1093 1.1103 1.1081 1.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 15 1 1 1 6 6 7 5 5 5 11 11 15 5 5 5 9 9 17 5 5 5 10 10 19 7 7 7 12 12 21 8 8 8 13 13 23 6 6 6 14 14 25 9 9 9 13 13 27 10 10 10 12 12 29 1 1 2 3 3 4 1 3 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 14 31 6 7 8 7 8 8 11 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 13 27 28 27 28 28 12 29 30 29 30 30 2 11 11 4 6 6 112.6844 112.9228 104.351 102.0328 102.4765 117.4247 112.6429 115.3035 105.8083 113.7584 108.8601 109.3567 110.7956 108.2659 118.4324 107.3278 108.0732 109.1689 108.7363 104.1772 115.097 109.1013 108.0635 109.7583 109.8364 104.4342 117.3711 107.5387 109.0809 108.8195 108.4867 104.829 113.302 110.2284 108.5117 109.8739 109.209 105.3981 105.9088 112.1335 113.3649 110.4026 109.7904 105.2981 114.3059 108.2528 109.9084 109.1389 109.9171 104.875 112.3159 108.9866 110.1926 109.2922 110.2604 105.5574 119.8707 109.9495 130.1778 119.6871 108.7952 131.4791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 14 14 14 5 5 31 31 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 5 5 5 15 15 15 16 16 16 5 5 11 11 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 6 6 25 25 26 26 9 9 9 27 27 27 28 28 28 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 5 5 5 14 14 15 15 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 6 7 8 2 11 4 6 11 15 16 11 15 16 11 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 14 25 26 14 25 26 14 25 26 3 4 3 4 3 4 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 13 27 28 13 27 28 13 27 28 12 29 30 12 29 30 12 29 30 1 2 1 2 1 2 10 29 30 10 29 30 10 29 30 8.7007 131.4274 -108.9194 177.1363 -2.3862 0.8004 178.793 -11.2967 108.7697 -130.4168 -123.3327 -3.2664 117.5472 99.0893 -140.8443 -20.0307 -172.2416 63.6978 -48.1225 -58.9056 177.0338 65.2135 77.57 -46.4906 -158.3109 176.4964 52.6307 -60.3495 64.9438 -58.9218 -171.902 -73.5792 162.5552 49.575 10.1325 -110.3495 130.5732 -112.774 126.744 7.6667 127.9659 7.4839 -111.5934 117.0964 -65.2315 -124.8617 52.8104 -4.0495 173.6226 -26.109 -149.1052 97.7324 97.0379 -25.9583 -139.1207 -149.9005 87.1033 -26.0591 59.8347 -63.7511 -178.6992 -176.6473 59.7669 -55.1812 -62.3705 174.0437 59.0956 -46.8298 -168.684 77.3034 75.5105 -46.3438 -160.3563 -170.9709 67.1748 -46.8377 -75.2694 163.4717 48.0835 48.5105 -72.7483 171.8634 163.6567 42.3979 -72.9904 -5.1756 175.3664 116.4258 -63.0322 -127.9154 52.6265 89.6608 -149.2557 -33.6541 -148.9722 -27.8886 87.713 -34.4678 86.6158 -157.7826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7149 LenP2D= 24687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.48D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00385 0.00431 0.00507 0.00636 0.00778 0.00920 0.01840 0.01945 0.02115 0.02466 0.03102 0.03368 0.03489 0.03587 0.04283 0.04310 0.04512 0.04564 0.04624 0.04658 0.04962 0.05149 0.05209 0.05213 0.05538 0.05578 0.06008 0.06656 0.06775 0.07175 0.08405 0.08518 0.08613 0.08899 0.08956 0.09188 0.09222 0.09379 0.09744 0.11432 0.11843 0.12448 0.12627 0.13043 0.14809 0.15717 0.15824 0.17146 0.20258 0.20751 0.22096 0.24870 0.25137 0.25268 0.26856 0.27831 0.27912 0.28349 0.28505 0.29146 0.29369 0.29662 0.29901 0.30256 0.31079 0.31641 0.31975 0.32323 0.32387 0.32465 0.32503 0.32532 0.32614 0.32655 0.32672 0.32720 0.32761 0.32802 0.32872 0.32988 0.33477 0.45929 0.48418 0.48683 0.85200 1.03875 RFO step: Lambda=-8.30726744D-08. 1 2 0.00076829 0.00000064 0.00000053 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 D94 D95 D96 D97 D98 D99 D100 2.87501 2.65345 2.34385 2.65507 1.88353 2.36132 2.98567 2.91666 2.93379 2.93513 2.87094 2.07770 2.94029 2.08998 2.08861 2.92269 2.09542 2.09204 2.93169 2.09315 2.09109 2.92552 2.09733 2.09373 2.89863 2.08760 2.08057 2.92806 2.09312 2.09526 2.09302 2.09606 1.93634 1.90589 1.80983 1.81555 1.82406 2.05875 1.94714 1.97769 1.80095 1.98873 1.92144 1.90967 1.95836 1.88545 2.06774 1.85014 1.87571 1.91156 1.89477 1.85245 2.05507 1.89416 1.85054 1.89410 1.90874 1.85083 2.05638 1.85223 1.91394 1.90147 1.88680 1.84141 2.02941 1.92229 1.86270 1.88873 1.90648 1.84561 1.83919 1.94387 1.99544 1.89682 1.90909 1.87747 2.02029 1.87910 1.91175 1.91082 1.89107 1.84276 1.97535 1.88251 1.92252 1.89760 1.92650 1.85470 2.14259 1.90655 2.23398 2.12806 1.93959 2.21496 0.34064 2.50369 -1.70120 3.06515 -0.06460 -0.00156 3.10592 -0.46659 1.60217 -2.55984 -2.46171 -0.39295 1.72822 1.48710 -2.72733 -0.60616 -2.90501 1.22371 -0.75143 -0.91302 -3.06749 1.24055 1.40800 -0.74647 -2.72161 3.14143 0.98239 -0.99945 1.19674 -0.96231 -2.94415 -1.17674 2.94740 0.96557 0.43604 -1.61767 2.53287 -1.68698 2.54250 0.40984 2.50375 0.45004 -1.68261 2.14282 -1.03498 -2.13481 0.97057 0.00183 3.10721 -0.65553 -2.79049 1.51170 1.46812 -0.66685 -2.64785 -2.79960 1.34862 -0.63238 0.95994 -1.19609 3.09165 3.11901 0.96299 -1.03246 -1.15252 2.97464 0.97920 -0.66029 -2.80420 1.48340 1.44939 -0.69452 -2.69011 -2.84099 1.29828 -0.69731 -1.25751 2.92568 0.90848 0.91580 -1.18419 3.08179 2.91717 0.81717 -1.20003 -0.24558 2.90865 1.83962 -1.28933 -2.39841 0.75582 1.47094 -2.72087 -0.69287 -2.68517 -0.59379 1.43421 -0.68363 1.40775 -2.84744 0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00008 -0.00003 0.00003 -0.00001 0.00008 -0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00000 -0.00010 0.00003 -0.00004 0.00009 0.00000 -0.00010 0.00003 0.00009 -0.00009 0.00001 0.00000 -0.00003 0.00002 0.00029 0.00036 0.00040 0.00030 -0.00028 -0.00014 -0.00036 -0.00009 -0.00009 0.00030 -0.00046 -0.00045 -0.00006 -0.00015 -0.00014 0.00025 0.00026 0.00029 0.00013 0.00049 0.00052 0.00036 0.00016 0.00019 0.00003 -0.00065 -0.00067 -0.00054 -0.00064 -0.00066 -0.00054 -0.00035 -0.00037 -0.00024 -0.00005 -0.00023 -0.00007 -0.00046 -0.00063 -0.00047 -0.00024 -0.00042 -0.00025 0.00254 0.00231 0.00261 0.00238 0.00219 0.00196 0.00018 -0.00001 0.00026 0.00027 0.00008 0.00035 0.00024 0.00005 0.00032 -0.00013 -0.00025 -0.00023 -0.00015 -0.00027 -0.00025 -0.00020 -0.00032 -0.00029 -0.00026 -0.00016 -0.00012 0.00001 0.00012 0.00015 -0.00027 -0.00017 -0.00014 0.00040 0.00041 0.00036 0.00055 0.00057 0.00051 0.00049 0.00051 0.00045 0.00022 -0.00041 0.00031 -0.00032 0.00035 -0.00028 -0.00002 -0.00006 -0.00008 -0.00008 -0.00012 -0.00014 -0.00024 -0.00028 -0.00030 2.87503 2.65343 2.34387 2.65512 1.88351 2.36141 2.98548 2.91674 2.93377 2.93547 2.87077 2.07763 2.94032 2.08994 2.08856 2.92269 2.09547 2.09203 2.93172 2.09318 2.09114 2.92552 2.09736 2.09374 2.89870 2.08754 2.08057 2.92806 2.09314 2.09524 2.09304 2.09605 1.93640 1.90590 1.80988 1.81584 1.82403 2.05868 1.94703 1.97762 1.80087 1.98917 1.92145 1.90954 1.95805 1.88551 2.06745 1.85038 1.87583 1.91153 1.89476 1.85244 2.05515 1.89410 1.85051 1.89411 1.90880 1.85077 2.05649 1.85238 1.91386 1.90146 1.88685 1.84115 2.02942 1.92238 1.86266 1.88876 1.90643 1.84557 1.83922 1.94387 1.99530 1.89696 1.90912 1.87742 2.02030 1.87910 1.91191 1.91074 1.89107 1.84267 1.97537 1.88246 1.92261 1.89760 1.92640 1.85473 2.14268 1.90646 2.23399 2.12807 1.93956 2.21498 0.34093 2.50405 -1.70080 3.06545 -0.06489 -0.00170 3.10556 -0.46668 1.60209 -2.55954 -2.46217 -0.39340 1.72816 1.48695 -2.72747 -0.60591 -2.90475 1.22400 -0.75130 -0.91253 -3.06697 1.24092 1.40816 -0.74628 -2.72158 3.14078 0.98172 -0.99999 1.19609 -0.96297 -2.94468 -1.17709 2.94704 0.96532 0.43599 -1.61790 2.53280 -1.68744 2.54186 0.40937 2.50351 0.44963 -1.68287 2.14536 -1.03267 -2.13220 0.97295 0.00402 3.10917 -0.65535 -2.79050 1.51195 1.46839 -0.66677 -2.64750 -2.79936 1.34867 -0.63206 0.95980 -1.19634 3.09143 3.11886 0.96271 -1.03271 -1.15271 2.97432 0.97891 -0.66055 -2.80436 1.48327 1.44940 -0.69441 -2.68996 -2.84127 1.29811 -0.69744 -1.25711 2.92609 0.90884 0.91636 -1.18363 3.08230 2.91766 0.81768 -1.19958 -0.24536 2.90824 1.83993 -1.28965 -2.39806 0.75554 1.47091 -2.72093 -0.69296 -2.68525 -0.59391 1.43406 -0.68387 1.40747 -2.84774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.004114 0.000768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.934143e-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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 5 14 14 15 31 15 6 7 8 11 15 16 9 17 18 10 19 20 12 21 22 13 23 24 14 25 26 13 27 28 29 30 1.5214 1.4041 1.2403 1.405 0.9967 1.2496 1.5799 1.5434 1.5525 1.5532 1.5192 1.0995 1.5559 1.106 1.1052 1.5466 1.1088 1.1071 1.5514 1.1076 1.1066 1.5481 1.1099 1.108 1.5339 1.1047 1.101 1.5495 1.1076 1.1088 1.1076 1.1092 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 15 1 1 1 6 6 7 5 5 5 11 11 15 5 5 5 9 9 17 5 5 5 10 10 19 7 7 7 12 12 21 8 8 8 13 13 23 6 6 6 14 14 25 9 9 9 13 13 27 10 10 10 12 12 29 1 1 2 3 3 4 1 3 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 14 31 6 7 8 7 8 8 11 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 13 27 28 27 28 28 12 29 30 29 30 30 2 11 11 4 6 6 110.9441 109.1995 103.6958 104.0231 104.5107 117.9579 111.5628 113.3134 103.1867 113.9455 110.0905 109.4162 112.2055 108.0285 118.4728 106.0051 107.4703 109.5244 108.5626 106.1376 117.7468 108.5277 106.0282 108.5242 109.3627 106.0449 117.8217 106.125 109.6608 108.946 108.1056 105.505 116.2767 110.1389 106.725 108.2162 109.2335 105.7455 105.3777 111.3757 114.3302 108.6799 109.3828 107.5709 115.754 107.6643 109.5353 109.4822 108.3501 105.5826 113.179 107.8596 110.1524 108.7243 110.3803 106.2667 122.7611 109.2373 127.9975 121.9291 111.1302 126.9077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 14 14 14 5 5 31 31 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 5 5 5 15 15 15 16 16 16 5 5 11 11 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 6 6 25 25 26 26 9 9 9 27 27 27 28 28 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 5 5 5 14 14 15 15 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 13 13 13 13 13 13 13 13 6 7 8 2 11 4 6 11 15 16 11 15 16 11 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 14 25 26 14 25 26 14 25 26 3 4 3 4 3 4 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 13 27 28 13 27 28 13 27 28 12 29 30 12 29 30 12 29 30 1 2 1 2 1 2 10 29 30 10 29 30 10 29 19.5172 143.4507 -97.4714 175.62 -3.7015 -0.0894 177.9558 -26.7335 91.7977 -146.6682 -141.0454 -22.5142 99.0199 85.2045 -156.2643 -34.7302 -166.4447 70.1132 -43.0539 -52.3123 -175.7544 71.0785 80.6724 -42.7696 -155.9367 179.9909 56.2868 -57.2642 68.5679 -55.1362 -168.6872 -67.4221 168.8738 55.3228 24.9832 -92.6854 145.1225 -96.6569 145.6744 23.4823 143.4541 25.7855 -96.4066 122.7746 -59.3002 -122.3156 55.6095 0.1048 178.03 -37.5589 -159.8836 86.6138 84.1169 -38.2078 -151.7104 -160.4052 77.2701 -36.2325 55.0002 -68.5308 177.1388 178.7061 55.1751 -59.1554 -66.0345 170.4345 56.1041 -37.8319 -160.6689 84.9924 83.0437 -39.7932 -154.132 -162.777 74.3861 -39.9526 -72.0499 167.6291 52.0518 52.4716 -67.8494 176.5733 167.1415 46.8205 -68.7568 -14.0707 166.6534 105.4027 -73.8732 -137.4188 43.3053 84.2785 -155.8941 -39.6986 -153.8489 -34.0215 82.174 -39.169 80.6584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 AuxInfo=1/0/N:12,13,9,10,7,8,11,6,14,15,5,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:9.3,10.3,12.1,14.1/rA:31OO1OO1CCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s7;s8;s6;s9;s10s12;s1s2s11;s3s4s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234377 0.000000 4.598226 5.736334 0.000000 3.755005 4.617293 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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 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 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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|31 H 1S|2S 1.13241 0.85921 0.95089 0.91643 0.99328 1.22507 1.20451 0.14250 0.42332 0.38598 1.13245 0.85921 0.97744 0.82035 1.13362 1.09399 1.18377 0.25496 0.33546 0.37929 1.13232 0.85939 0.94969 0.88570 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0.13347 0.09940 0.50430 0.21188 0.51144 0.25238 0.50598 0.23930 0.51287 0.27128 0.50954 0.25942 0.51385 0.27059 0.51660 0.25663 0.51591 0.28217 0.51369 0.27019 0.50525 0.22771 0.50216 0.21602 0.51539 0.27922 0.51356 0.23888 0.51552 0.28936 0.51430 0.29059 0.47116 0.14906 4.5601 1.9586 -3.2706 5.9437 -100.3478 -88.7716 -89.0731 -6.1287 8.8757 0.5536 -7.6170 3.9592 3.6577 -6.1287 8.8757 0.5536 7.9815 43.4429 10.9289 15.4818 30.6146 -14.1953 -14.0807 2.3751 -20.4783 -5.8562 -2150.7618 -1022.6514 -549.7276 -165.5426 58.0656 -44.7749 -31.2236 27.5676 36.8092 -573.7418 -415.5003 -281.2576 28.9184 23.1929 -25.5638 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 0 196.11529999999993 AuxInfo=1/0/N:12,13,9,10,7,8,11,6,14,15,5,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:9.3,10.3,12.1,14.1/rA:31OO1OO1CCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s7;s8;s6;s9;s10s12;s1s2s11;s3s4s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322682 0.000000 4.569170 5.640345 0.000000 3.396630 4.202749 2.322159 0.000000 1.521390 3.594727 3.600570 3.175442 0.000000 2.439079 3.658841 2.412687 2.479827 1.579949 0.000000 2.415532 4.651284 3.830476 3.249819 1.543433 2.676736 0.000000 2.430738 4.268906 4.659125 4.673856 1.552494 2.590257 2.586317 0.000000 3.875260 6.027768 3.490353 3.683141 2.663249 3.262003 1.555937 3.417477 0.000000 3.888097 5.716491 4.756439 5.429158 2.652930 3.271640 3.272110 1.546622 3.406848 0.000000 2.396603 2.496726 3.518229 3.041766 2.455263 1.553206 3.796872 3.206365 4.704915 4.213930 0.000000 4.608130 6.707305 3.703006 4.649001 3.141193 3.519417 2.661003 3.288689 1.551385 2.585699 5.014096 0.000000 4.584978 6.700381 4.847642 5.614560 3.218309 3.954309 3.084649 2.628442 2.626136 1.548120 5.215529 1.549464 0.000000 1.404144 1.240310 4.572626 3.380151 2.411116 2.455366 3.586659 3.210981 4.884583 4.598992 1.533889 5.489736 5.536618 0.000000 3.283079 4.337689 1.405000 1.249559 2.598606 1.519238 2.969257 3.916622 3.205421 4.453340 2.507865 3.803366 4.727240 3.287542 0.000000 3.342730 4.543044 2.380800 3.315260 2.213251 1.099471 3.248864 2.663105 3.444870 2.826176 2.216319 3.208075 3.576715 3.359380 2.133269 0.000000 2.675173 4.974537 4.919997 4.265108 2.132291 3.569347 1.105970 2.646303 2.189596 3.371659 4.513383 3.113905 3.103219 4.034508 4.048548 4.087973 0.000000 2.459891 4.432044 3.894772 2.696909 2.151279 2.991337 1.105247 3.476716 2.176558 4.328304 3.907119 3.551837 4.168618 3.515434 2.862804 3.795863 1.767553 0.000000 2.604175 3.853627 5.031970 5.031781 2.175737 2.770566 3.516752 1.108849 4.422131 2.170552 2.864322 4.235872 3.553745 2.932076 4.258604 2.796117 3.630913 4.260261 0.000000 2.573187 4.494310 5.565558 5.291328 2.141246 3.507886 2.742445 1.107062 3.741266 2.180133 4.004977 3.790596 2.931714 3.608117 4.717218 3.730905 2.343959 3.588913 1.770228 0.000000 4.558919 6.778079 4.471966 4.476411 3.527184 4.320523 2.145959 4.165599 1.107650 4.119256 5.705249 2.179341 3.060951 5.705070 4.193808 4.543088 2.337273 2.578128 5.235001 4.240046 0.000000 4.263355 6.187242 2.785005 3.085191 3.139554 3.268217 2.191794 4.166152 1.106555 4.195694 4.722060 2.167546 3.529171 5.063360 2.710072 3.488773 3.060313 2.370879 5.054527 4.635331 1.762571 0.000000 4.293314 5.870546 4.252052 5.312411 2.992692 3.038083 3.795631 2.192220 3.749676 1.109861 3.979698 2.754192 2.168570 4.723157 4.187633 2.264115 4.159918 4.767948 2.478514 3.097362 4.618179 4.300905 0.000000 4.572780 6.256565 5.817958 6.473429 3.553160 4.233654 4.208562 2.146128 4.408878 1.107952 4.956388 3.520519 2.180436 5.246550 5.508005 3.764384 4.099440 5.268351 2.450671 2.442286 4.998310 5.261286 1.768256 0.000000 3.018922 2.917455 4.181988 4.100596 2.989652 2.209890 4.482880 3.209345 5.335747 4.082531 1.104709 5.367663 5.322926 2.158385 3.406146 2.414967 5.082618 4.782827 2.537510 4.055398 6.355332 5.469359 3.740386 4.634613 0.000000 3.231499 2.765381 3.498115 2.906886 3.392430 2.243589 4.556408 4.287538 5.361249 5.215653 1.100988 5.749349 6.139273 2.164701 2.594616 2.852748 5.370119 4.470916 3.951465 5.085903 6.366472 5.169293 4.867766 5.991769 1.779581 0.000000 5.661566 7.781354 4.297483 5.407763 4.222695 4.543622 3.546778 4.350139 2.162516 3.489350 6.066586 1.107630 2.184595 6.567345 4.624746 4.180060 3.908130 4.331184 5.303237 4.766278 2.358350 2.569348 3.611401 4.283077 6.428809 6.741855 0.000000 4.694512 6.554471 2.936263 4.339262 3.186143 3.051175 3.122199 3.405256 2.187815 2.664587 4.546924 1.108766 2.170697 5.314522 3.304827 2.492706 3.809386 3.917596 4.148295 4.173966 3.060393 2.376554 2.374567 3.655287 4.838715 5.179072 1.765223 0.000000 5.649033 7.700448 5.516939 6.564201 4.272723 4.850352 4.172171 3.536721 3.518557 2.162207 6.099551 2.174718 1.107580 6.535958 5.603564 4.292124 4.166024 5.241562 4.321802 3.831459 3.836367 4.325785 2.525625 2.402380 6.091275 7.002041 2.355421 2.632552 0.000000 4.587075 6.815279 5.576998 5.976632 3.434278 4.517695 3.005667 2.840676 2.758447 2.193205 5.698488 2.197309 1.109186 5.730348 5.265658 4.363339 2.642589 4.057183 3.854836 2.712888 2.850702 3.820789 3.094014 2.580185 5.874708 6.667230 2.681323 3.082753 1.773488 0.000000 5.231476 6.203960 0.996719 2.396601 4.382913 3.280344 4.391287 5.556354 3.949444 5.678858 4.267348 4.338097 5.625682 5.222275 1.971937 3.369756 5.490347 4.259042 5.968037 6.403323 4.795637 3.034062 5.212043 6.756489 5.018585 4.072079 4.774508 3.659678 6.280060 6.296824 0.000000 0.8277344 0.5339112 0.4087637 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= 180 180 180 181 181 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7123 LenP2D= 24460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.81D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -728.359964442677 -728.486815097618 -0.126850654941 -728.585580652536 -0.098765554918 -727.840909486037 0.744671166499 -728.681960060738 -0.841050574700 -728.743078763714 -0.061118702976 -728.752909398950 -0.009830635236 -728.753264485921 -0.000355086971 -728.753275862248 -0.000011376327 -728.753286309700 -0.000010447452 -728.753491404762 -0.000205095062 -728.753491913364 -0.000000508602 -728.753491890180 0.000000023184 -728.753492027149 -0.000000136969 -728.753492038567 -0.000000011418 -728.753492039347 -0.000000000779 -728.753492039397 -0.000000000051 -728.753492039408 -0.000000000011 -728.753492039396 0.000000000012 -728.753492039 19 7.260456780253e+02 -3.932752797335e+03 1.363103574449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79407102e+00 7.70589397e-01 -1.28675782e+00 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 8 8 8 8 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 0.005249502 -0.003135874 0.009794203 -0.066426648 -0.025731283 0.012761217 0.016632768 0.008095369 -0.024227553 -0.038107703 0.024916732 0.055285055 -0.006362007 -0.008375970 0.007093825 0.008462936 -0.000374277 -0.014653570 -0.000859483 -0.000591433 0.016419840 0.003179397 -0.007750717 -0.003263984 0.005011825 0.014956593 0.007388448 0.005476093 -0.009631326 -0.004745580 -0.009862654 0.005542022 -0.011189315 0.007046384 0.008719118 -0.003853954 0.009333773 -0.001395537 -0.004308143 0.038944021 0.016651562 -0.011394829 0.026553738 -0.020009089 -0.042884544 -0.006600581 0.005260292 0.012670593 -0.002053176 -0.000007190 -0.005515065 0.003544612 -0.002733554 -0.004887475 -0.001194195 0.002968505 -0.001100070 -0.000434042 0.004135627 -0.000708098 -0.000922999 -0.000025780 -0.001657098 0.001912336 -0.001627005 0.000057822 0.001915602 0.000881798 -0.000194655 -0.001851457 -0.000156248 0.000724562 0.000563244 -0.001713188 0.003475855 0.002575140 -0.004076105 0.002549347 -0.000881966 0.000402215 0.001433452 0.002702946 -0.002944416 0.001661336 -0.000700800 0.000051098 -0.000875519 -0.000104481 -0.001341322 0.000888168 -0.002742126 -0.000960615 0.003255728 0.066426648 0.014101917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.769967215404 -728.770005388521 -0.000038173117 -728.770005263868 0.000000124653 -728.770005692144 -0.000000428277 -728.770005748392 -0.000000056248 -728.770005777473 -0.000000029081 -728.770005778380 -0.000000000907 -728.770005778423 -0.000000000043 -728.770005778432 -0.000000000009 -728.770005778416 0.000000000016 -728.770005778 10 7.253036390005e+02 -3.894651051549e+03 1.344520221282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828901 -18.800872 -18.783823 -18.757510 -10.054904 -10.028079 -9.988581 -9.949838 -9.935925 -9.911943 -9.908948 -9.903891 -9.903737 -9.901526 -9.899066 -1.034134 -1.003411 -0.954270 -0.938079 -0.774230 -0.746745 -0.703732 -0.701254 -0.651141 -0.604351 -0.602305 -0.561995 -0.521171 -0.509863 -0.503862 -0.486432 -0.447101 -0.435551 -0.431885 -0.416075 -0.412649 -0.402452 -0.399816 -0.393023 -0.384346 -0.366974 -0.359592 -0.357767 -0.350355 -0.344948 -0.332009 -0.323361 -0.311924 -0.305243 -0.295780 -0.292383 -0.286055 -0.282840 -0.276841 -0.253104 -0.244587 -0.223163 -0.074120 -0.041248 0.018835 0.032080 0.057046 0.078940 0.083218 0.089711 0.097694 0.100107 0.102591 0.116732 0.120689 0.123039 0.128952 0.135564 0.147754 0.156018 0.164624 0.167796 0.175905 0.179587 0.181130 0.197270 0.203279 0.206528 0.214300 0.219405 0.222924 0.234924 0.245485 0.255128 0.267523 0.270117 0.287245 0.299986 0.302586 0.310496 0.316840 0.319926 0.329298 0.339326 0.350124 0.360842 0.372585 0.375180 0.388264 0.393858 0.408745 0.415075 0.422051 0.443874 0.447453 0.449352 0.467767 0.480518 0.490654 0.501930 0.513486 0.516627 0.533495 0.542458 0.569806 0.575391 0.580751 0.611438 0.650986 0.677676 0.691921 0.719142 0.739750 0.763554 0.768427 0.800143 0.813607 0.823718 0.838218 0.872542 0.884127 0.908938 0.929408 0.939910 0.943715 0.961695 0.986928 0.998102 1.027055 1.043156 1.060693 1.070638 1.107411 1.116508 1.122502 1.131584 1.148194 1.153987 1.159390 1.185468 1.198726 1.213065 1.253836 1.315775 1.359303 1.405310 1.466842 1.520292 1.646385 1.660347 1.753062 1.793555 22.363862 22.427097 22.493508 22.558714 22.572063 22.590049 22.642105 22.652798 22.661733 22.681514 22.692865 41.455428 41.519925 41.547628 41.567808 29.115809 29.115007 29.116546 29.116963 15.956290 15.956982 15.960468 15.955520 15.955088 15.956495 15.958205 15.956757 15.957874 15.958364 15.958119 2.504861 2.456946 2.853446 2.715475 1.544799 1.418683 1.428622 1.465416 1.640439 1.627872 1.380040 1.653855 1.764311 1.422912 1.474670 1.282547 1.097782 1.279010 2.206276 1.379565 1.227621 1.392772 1.191150 1.646482 1.512641 1.218407 2.025532 2.026764 1.299190 1.301137 1.471557 1.504090 1.545660 1.943313 1.334976 2.299776 1.412045 1.249351 1.301860 2.357041 2.389282 2.409158 2.327418 2.280040 1.553255 2.103464 1.190172 1.335948 1.322438 1.438076 1.200106 1.349821 1.198267 1.350291 1.763875 1.359952 1.216824 1.284169 1.366691 1.449020 1.637507 1.352906 1.672893 1.459821 1.531920 1.446178 1.346639 1.460004 1.754057 1.673507 1.634670 1.349644 1.452215 1.452562 1.677160 1.435665 1.720779 1.845516 1.301910 1.564764 1.833367 1.654984 1.659497 1.792311 1.887270 2.105731 1.669174 2.151248 2.081412 2.330937 1.993067 2.503884 2.199526 1.936772 2.089352 2.397936 2.700529 2.509057 2.293844 1.834148 2.268537 2.197480 2.062442 2.285205 2.020854 2.067306 2.222386 2.326907 2.248288 2.057021 2.406436 2.186492 2.403089 2.282399 2.513710 2.883002 2.640047 2.785698 2.867828 2.993821 2.828963 2.862203 2.899092 2.770469 2.819848 2.920984 3.002828 3.010203 2.860121 2.896018 2.905929 3.052991 2.771249 2.707721 2.761546 2.830714 2.751327 2.723110 2.890683 2.842730 2.792993 2.895920 2.858448 2.922066 2.913731 2.954215 2.975443 3.136627 4.908259 4.941028 5.255340 5.413607 57.414309 57.398283 57.420566 57.412763 57.409377 57.405389 57.388896 57.375011 57.390513 57.388222 57.376346 105.852661 105.847087 105.840130 105.840360 7.253036390005D+02 PT2561.700S 2018-04-20T02:15:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O 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 -0.233586 -0.170540 -0.427073 -0.183417 0.382307 -0.246714 -0.520513 -0.483146 -0.430628 -0.413388 -0.615382 -0.442986 -0.354846 0.168190 0.117897 0.283829 0.236184 0.254724 0.215851 0.231040 0.215568 0.226770 0.201915 0.216126 0.267039 0.281818 0.205387 0.247561 0.195119 0.195110 0.379783 0.00000 -10.02808 -9.98858 -9.94984 -9.93592 -9.91194 -9.90895 -9.90389 -9.90374 -9.90153 -9.89907 -1.03413 -1.00341 -0.95427 -0.93808 -0.77423 -0.74674 -0.70373 -0.70125 -0.65114 -0.60435 -0.60231 -0.56199 -0.52117 -0.50986 -0.50386 -0.48643 -0.44710 -0.43555 -0.43189 -0.41608 -0.41265 -0.40245 -0.39982 -0.39302 -0.38435 -0.36697 -0.35959 -0.35777 -0.35035 -0.34495 -0.33201 -0.32336 -0.31192 -0.30524 -0.29578 -0.29238 -0.28605 -0.28284 -0.27684 -0.25310 -0.24459 -0.22316 -0.07412 -0.04125 0.01883 0.03208 0.05705 0.07894 0.08322 0.08971 0.09769 0.10011 0.10259 0.11673 0.12069 0.12304 0.12895 0.13556 0.14775 0.15602 0.16462 0.16780 0.17590 0.17959 0.18113 0.19727 0.20328 0.20653 0.21430 0.21941 0.22292 0.23492 0.24548 0.25513 0.26752 0.27012 0.28724 0.29999 0.30259 0.31050 0.31684 0.31993 0.32930 0.33933 0.35012 0.36084 0.37258 0.37518 0.38826 0.39386 0.40875 0.41508 0.42205 0.44387 0.44745 0.44935 0.46777 0.48052 0.49065 0.50193 0.51349 0.51663 0.53350 0.54246 0.56981 0.57539 0.58075 0.61144 0.65099 0.67768 0.69192 0.71914 0.73975 0.76355 0.76843 0.80014 0.81361 0.82372 0.83822 0.87254 0.88413 0.90894 0.92941 0.93991 0.94372 0.96169 0.98693 0.99810 1.02705 1.04316 1.06069 1.07064 1.10741 1.11651 1.12250 1.13158 1.14819 1.15399 1.15939 1.18547 1.19873 1.21306 1.25384 1.31577 1.35930 1.40531 1.46684 1.52029 1.64639 1.66035 1.75306 1.79355 22.36386 22.42710 22.49351 22.55871 22.57206 22.59005 22.64211 22.65280 22.66173 22.68151 22.69287 41.45543 41.51992 41.54763 41.56781 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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|31 H 1S|2S 1.13247 0.85916 0.95474 0.92377 0.98075 1.23553 1.17865 0.16502 0.43725 0.36561 1.13255 0.85913 0.98125 0.84346 1.07847 1.06272 1.23248 0.24516 0.35230 0.41224 1.13238 0.85933 0.95475 0.89602 1.22031 1.00970 1.20938 0.46452 0.22533 0.44866 1.13254 0.85912 0.97838 0.85267 1.04624 1.27948 1.04793 0.31893 0.41263 0.28061 1.17462 0.81374 0.74683 0.55089 0.75000 0.85823 0.85087 -0.07145 0.00547 -0.01893 1.17426 0.81402 0.72373 0.63506 0.89230 0.84810 0.91091 0.09736 0.00618 0.15054 1.17426 0.81414 0.72149 0.67019 0.89336 0.90914 0.87024 0.14289 0.16116 0.14943 1.17430 0.81412 0.72593 0.63258 0.88224 0.86598 0.91323 0.11515 0.13926 0.18790 1.17430 0.81423 0.72205 0.63612 0.86979 0.89249 0.89171 0.11034 0.16857 0.12937 1.17430 0.81423 0.72347 0.62606 0.85494 0.91490 0.88280 0.07696 0.17781 0.16331 1.17424 0.81414 0.72623 0.67896 0.87533 0.91145 0.90189 0.12301 0.23548 0.16391 1.17430 0.81424 0.72238 0.64175 0.90122 0.86694 0.88660 0.15865 0.09113 0.15446 1.17430 0.81425 0.72316 0.63384 0.88781 0.86196 0.90472 0.13193 0.07814 0.14051 1.17465 0.81398 0.80440 0.24855 0.82858 0.77312 0.82998 0.03483 0.14067 0.14945 1.17469 0.81376 0.81057 0.26034 0.74640 0.89041 0.78144 0.14904 0.12445 0.11012 0.51285 0.20763 0.51408 0.26525 0.50875 0.23316 0.51462 0.27327 0.51115 0.25588 0.51467 0.27140 0.51740 0.26579 0.51487 0.29019 0.51383 0.27256 0.50677 0.22665 0.50653 0.21337 0.51524 0.28171 0.51539 0.27210 0.51506 0.28908 0.51303 0.29347 0.47188 0.14691 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 O O O O 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 -0.232952 -0.199765 -0.420397 -0.208515 0.339741 -0.252461 -0.506300 -0.450698 -0.408963 -0.408789 -0.604647 -0.411660 -0.350634 0.201785 0.138777 0.279525 0.220667 0.258092 0.212111 0.232968 0.213925 0.216811 0.194946 0.213604 0.266579 0.280098 0.203058 0.212512 0.195859 0.193509 0.381215 0.00000 2.10455682e+00 6.63273106e-01 -1.29310637e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3492 1.6859 -3.2867 6.5007 -103.3381 -85.3612 -89.7731 -6.7031 9.9252 1.5451 -10.5139 7.4629 3.0510 -6.7031 9.9252 1.5451 35.2935 44.5232 4.8135 9.1205 23.4480 -16.6126 -8.2525 -3.4861 -13.9693 -0.0396 -2315.1796 -980.5109 -528.6729 -111.3538 47.2419 -27.6814 -34.8225 15.6426 16.6427 -605.9897 -434.2778 -296.3416 13.8314 30.4405 -8.5486 0 -728.7700058 3.859E-9 3.159E-5 -7.8168634,5.5485129,2.2683504,-4.9835654,7.3791609,1.1487493 C01 [X(C11H16O4)] 2.1045568 0.6632731 -1.2931064 @ -0.000035934 0.000045860 -0.000037232 -0.000034420 0.000029735 -0.000002155 0.000007907 0.000016889 -0.000029408 -0.000037594 0.000028867 0.000055056 -0.000031475 -0.000002163 -0.000010221 0.000128386 0.000108545 0.000071367 -0.000012386 -0.000006452 0.000025089 0.000018480 0.000020434 0.000013420 0.000007865 -0.000052163 -0.000032767 -0.000012325 -0.000001741 0.000012002 -0.000038839 -0.000065650 -0.000050113 -0.000022221 -0.000009812 0.000004695 -0.000011971 -0.000016324 0.000006178 0.000009693 -0.000053392 0.000041451 0.000050233 -0.000056306 -0.000094848 -0.000017466 -0.000022937 0.000012333 -0.000000159 0.000031528 0.000010883 0.000014157 0.000004759 -0.000004036 -0.000023982 -0.000010196 0.000007300 -0.000018878 0.000002728 0.000010281 0.000010684 0.000028232 -0.000000946 0.000008310 0.000020704 0.000008593 0.000002594 -0.000018485 -0.000005046 -0.000005328 -0.000018939 0.000016305 -0.000013427 0.000024950 0.000009496 0.000006371 0.000019440 -0.000007460 0.000013807 -0.000008944 -0.000011168 0.000022839 -0.000011488 -0.000002968 0.000000111 -0.000019862 0.000000145 -0.000001783 0.000004057 0.000013023 0.000016751 -0.000011874 -0.000029251 196.11529999999993 AuxInfo=1/0/N:12,13,9,10,7,8,11,6,14,15,5,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:9.3,10.3,12.1,14.1/rA:31OO1OO1CCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s7;s8;s6;s9;s10s12;s1s2s11;s3s4s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000299374 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:12,13,9,10,7,8,11,6,14,15,5,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:9.3,10.3,12.1,14.1/rA:31OO1OO1CCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s7;s8;s6;s9;s10s12;s1s2s11;s3s4s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18796.inp" -scrdir="/scratch/" chk=000299374-Freq.chk nprocshared=4 mem=3GB #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 000299374 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000281 0.000063 0.018091 0.005371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.676930e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1096.0571495770 182 424 182 57 57 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 31 31 31 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 0 196.11529999999993 AuxInfo=1/0/N:12,13,9,10,7,8,11,6,14,15,5,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:9.3,10.3,12.1,14.1/rA:31OO1OO1CCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s7;s8;s6;s9;s10s12;s1s2s11;s3s4s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322682 0.000000 4.569170 5.640346 0.000000 3.396630 4.202749 2.322159 0.000000 1.521390 3.594727 3.600570 3.175442 0.000000 2.439079 3.658841 2.412688 2.479827 1.579949 0.000000 2.415532 4.651284 3.830477 3.249819 1.543433 2.676736 0.000000 2.430738 4.268905 4.659126 4.673855 1.552495 2.590257 2.586318 0.000000 3.875260 6.027769 3.490354 3.683142 2.663249 3.262004 1.555936 3.417477 0.000000 3.888096 5.716491 4.756439 5.429158 2.652930 3.271639 3.272110 1.546622 3.406848 0.000000 2.396603 2.496727 3.518229 3.041766 2.455263 1.553206 3.796872 3.206364 4.704916 4.213929 0.000000 4.608130 6.707306 3.703007 4.649002 3.141193 3.519417 2.661003 3.288689 1.551385 2.585699 5.014096 0.000000 4.584978 6.700382 4.847642 5.614560 3.218309 3.954309 3.084649 2.628443 2.626136 1.548121 5.215529 1.549464 0.000000 1.404144 1.240310 4.572627 3.380150 2.411116 2.455366 3.586660 3.210981 4.884584 4.598992 1.533889 5.489737 5.536619 0.000000 3.283079 4.337689 1.405001 1.249558 2.598605 1.519239 2.969258 3.916622 3.205421 4.453340 2.507865 3.803366 4.727240 3.287542 0.000000 3.342730 4.543044 2.380800 3.315260 2.213252 1.099471 3.248865 2.663106 3.444870 2.826175 2.216318 3.208076 3.576716 3.359380 2.133270 0.000000 2.675173 4.974537 4.919997 4.265108 2.132291 3.569347 1.105970 2.646303 2.189596 3.371659 4.513383 3.113905 3.103218 4.034509 4.048548 4.087974 0.000000 2.459892 4.432045 3.894772 2.696909 2.151280 2.991337 1.105247 3.476716 2.176558 4.328304 3.907120 3.551837 4.168618 3.515435 2.862804 3.795864 1.767553 0.000000 2.604175 3.853627 5.031970 5.031780 2.175737 2.770565 3.516752 1.108849 4.422130 2.170552 2.864321 4.235872 3.553745 2.932076 4.258603 2.796117 3.630913 4.260261 0.000000 2.573187 4.494309 5.565559 5.291327 2.141246 3.507886 2.742445 1.107062 3.741266 2.180133 4.004977 3.790596 2.931714 3.608117 4.717218 3.730905 2.343959 3.588913 1.770229 0.000000 4.558919 6.778079 4.471966 4.476411 3.527184 4.320523 2.145958 4.165599 1.107649 4.119256 5.705248 2.179340 3.060950 5.705071 4.193808 4.543088 2.337273 2.578128 5.235001 4.240045 0.000000 4.263355 6.187242 2.785006 3.085191 3.139554 3.268217 2.191794 4.166152 1.106556 4.195695 4.722060 2.167546 3.529171 5.063360 2.710072 3.488774 3.060313 2.370878 5.054527 4.635331 1.762571 0.000000 4.293313 5.870545 4.252052 5.312410 2.992692 3.038083 3.795631 2.192220 3.749676 1.109861 3.979697 2.754193 2.168571 4.723157 4.187633 2.264115 4.159919 4.767948 2.478513 3.097362 4.618179 4.300906 0.000000 4.572780 6.256565 5.817959 6.473429 3.553161 4.233654 4.208562 2.146128 4.408878 1.107953 4.956388 3.520520 2.180436 5.246550 5.508005 3.764384 4.099440 5.268351 2.450671 2.442286 4.998310 5.261287 1.768256 0.000000 3.018923 2.917456 4.181988 4.100595 2.989652 2.209890 4.482881 3.209345 5.335748 4.082531 1.104709 5.367663 5.322927 2.158385 3.406145 2.414967 5.082619 4.782827 2.537510 4.055398 6.355332 5.469360 3.740386 4.634613 0.000000 3.231499 2.765382 3.498116 2.906886 3.392430 2.243590 4.556409 4.287538 5.361250 5.215653 1.100989 5.749350 6.139274 2.164702 2.594616 2.852748 5.370120 4.470917 3.951465 5.085903 6.366472 5.169293 4.867766 5.991769 1.779580 0.000000 5.661566 7.781354 4.297484 5.407763 4.222695 4.543622 3.546779 4.350139 2.162516 3.489350 6.066587 1.107630 2.184595 6.567346 4.624747 4.180060 3.908131 4.331184 5.303237 4.766278 2.358350 2.569349 3.611402 4.283078 6.428809 6.741856 0.000000 4.694512 6.554471 2.936263 4.339262 3.186143 3.051175 3.122199 3.405257 2.187815 2.664587 4.546924 1.108767 2.170698 5.314523 3.304827 2.492707 3.809386 3.917596 4.148295 4.173966 3.060392 2.376554 2.374568 3.655288 4.838715 5.179073 1.765223 0.000000 5.649032 7.700448 5.516939 6.564201 4.272723 4.850351 4.172171 3.536721 3.518557 2.162207 6.099551 2.174718 1.107580 6.535958 5.603564 4.292124 4.166024 5.241562 4.321801 3.831459 3.836367 4.325785 2.525625 2.402380 6.091274 7.002041 2.355421 2.632552 0.000000 4.587074 6.815279 5.576998 5.976632 3.434278 4.517695 3.005667 2.840676 2.758446 2.193206 5.698487 2.197309 1.109186 5.730349 5.265659 4.363339 2.642588 4.057182 3.854836 2.712887 2.850702 3.820790 3.094015 2.580185 5.874709 6.667230 2.681324 3.082754 1.773489 0.000000 5.231476 6.203960 0.996719 2.396601 4.382912 3.280344 4.391286 5.556354 3.949444 5.678857 4.267348 4.338096 5.625681 5.222275 1.971937 3.369755 5.490346 4.259042 5.968036 6.403323 4.795636 3.034061 5.212042 6.756489 5.018585 4.072079 4.774508 3.659677 6.280059 6.296823 0.000000 C11H16O4 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 0 196.11529999999993 AuxInfo=1/0/N:12,13,9,10,7,8,11,6,14,15,5,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:9.3,10.3,12.1,14.1/rA:31OO1OO1CCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s7;s8;s6;s9;s10s12;s1s2s11;s3s4s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8277343 0.5339111 0.4087637 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= 7503 NPrTT= 38038 LenC2= 7123 LenP2D= 24460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.81D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -728.375723404100 -728.491331381788 -0.115607977688 -728.549400657179 -0.058069275390 -727.960740692791 0.588659964387 -728.728353940622 -0.767613247831 -728.767866197011 -0.039512256389 -728.769884978362 -0.002018781351 -728.769990979541 -0.000106001179 -728.770004376928 -0.000013397387 -728.770010799345 -0.000006422418 -728.769975709703 0.000035089642 -728.769976742647 -0.000001032944 -728.769976581980 0.000000160667 -728.769976820364 -0.000000238384 -728.769976846795 -0.000000026431 -728.769976848752 -0.000000001957 -728.769976848901 -0.000000000149 -728.769976848890 0.000000000011 -728.769976848919 -0.000000000029 -728.769976849 19 7.253037423402e+02 -3.894651120782e+03 1.344520252016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742797. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.42D-15 1.04D-09 XBig12= 1.62D+02 4.34D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.42D-15 1.04D-09 XBig12= 8.99D+01 2.16D+00. 93 vectors produced by pass 2 Test12= 7.42D-15 1.04D-09 XBig12= 3.34D-01 5.32D-02. 93 vectors produced by pass 3 Test12= 7.42D-15 1.04D-09 XBig12= 1.60D-04 9.78D-04. 53 vectors produced by pass 4 Test12= 7.42D-15 1.04D-09 XBig12= 1.70D-08 1.17D-05. 6 vectors produced by pass 5 Test12= 7.42D-15 1.04D-09 XBig12= 1.13D-12 1.65D-07. 1 vectors produced by pass 6 Test12= 7.42D-15 1.04D-09 XBig12= 4.00D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 432 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.179 5.487 120.475 -1.990 1.147 105.858 237.843 13.132 192.483 -16.062 -5.213 198.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1864.100S 2018-04-20T02:23:29.000+02:00 -18.82890 -18.80087 -18.78382 -18.75751 -10.05491 -10.02808 -9.98858 -9.94985 -9.93594 -9.91194 -9.90895 -9.90388 -9.90373 -9.90152 -9.89906 -1.03413 -1.00341 -0.95427 -0.93808 -0.77423 -0.74674 -0.70373 -0.70125 -0.65114 -0.60435 -0.60230 -0.56199 -0.52117 -0.50986 -0.50386 -0.48643 -0.44710 -0.43555 -0.43188 -0.41607 -0.41265 -0.40245 -0.39981 -0.39302 -0.38434 -0.36697 -0.35959 -0.35777 -0.35035 -0.34495 -0.33201 -0.32336 -0.31192 -0.30524 -0.29578 -0.29238 -0.28605 -0.28284 -0.27684 -0.25310 -0.24459 -0.22316 -0.07413 -0.04125 0.01884 0.03207 0.05705 0.07894 0.08322 0.08971 0.09770 0.10010 0.10259 0.11674 0.12069 0.12304 0.12895 0.13557 0.14776 0.15602 0.16463 0.16780 0.17591 0.17959 0.18113 0.19727 0.20328 0.20653 0.21430 0.21941 0.22292 0.23493 0.24549 0.25513 0.26752 0.27012 0.28725 0.29999 0.30259 0.31050 0.31684 0.31993 0.32929 0.33932 0.35013 0.36084 0.37258 0.37518 0.38826 0.39387 0.40874 0.41508 0.42205 0.44388 0.44746 0.44935 0.46777 0.48052 0.49065 0.50193 0.51349 0.51663 0.53349 0.54245 0.56978 0.57539 0.58076 0.61143 0.65100 0.67767 0.69194 0.71914 0.73974 0.76355 0.76843 0.80013 0.81362 0.82371 0.83823 0.87254 0.88413 0.90895 0.92941 0.93992 0.94371 0.96169 0.98693 0.99811 1.02705 1.04313 1.06069 1.07064 1.10742 1.11651 1.12250 1.13159 1.14820 1.15399 1.15940 1.18547 1.19873 1.21308 1.25384 1.31578 1.35931 1.40530 1.46683 1.52030 1.64639 1.66034 1.75306 1.79355 22.36386 22.42710 22.49351 22.55872 22.57206 22.59004 22.64210 22.65279 22.66174 22.68151 22.69287 41.45543 41.51993 41.54763 41.56781 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 O O O O 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 -0.232961 -0.199766 -0.420352 -0.208510 0.339826 -0.252706 -0.506307 -0.450437 -0.408858 -0.408924 -0.604638 -0.411676 -0.350558 0.201771 0.138751 0.279627 0.220621 0.258072 0.212078 0.232894 0.213888 0.216786 0.194963 0.213612 0.266602 0.280099 0.203042 0.212518 0.195837 0.193495 0.381210 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 O O O O C C C C C C C C C C C -0.232961 -0.199766 -0.039141 -0.208510 0.339826 0.026921 -0.027614 -0.005466 0.021816 -0.000349 -0.057937 0.003884 0.038774 0.201771 0.138751 0.00000 2.13972407e+00 6.29853116e-01 -1.25128859e+00 1.43178526e+02 5.48746617e+00 1.20474928e+02 -1.99026363e+00 1.14651406e+00 1.05858414e+02 -15.1463 -14.1966 -0.0004 0.0008 0.0009 11.8551 51.5603 53.0647 77.7002 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 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 51.5374 52.8210 77.6778 84.7773 122.4599 167.1613 183.5780 217.8394 248.1255 253.2678 302.3257 352.2224 360.9132 370.1328 418.1152 438.5556 484.2031 501.1915 508.0883 577.3140 603.9561 649.3213 673.6990 729.4042 733.4415 762.1764 781.7328 813.5781 834.5907 852.0333 867.7836 876.4907 909.7860 947.3345 953.5724 984.5794 1017.9583 1022.0557 1046.3596 1051.9685 1071.6413 1085.6738 1119.8960 1141.5283 1164.5843 1174.4198 1190.0045 1214.5127 1224.4372 1230.6552 1236.6401 1258.8495 1277.7274 1289.2402 1309.2269 1328.3946 1339.7422 1345.1898 1349.1887 1363.2878 1367.3819 1369.4776 1442.0447 1459.5305 1461.3054 1467.4529 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