Gaussian 09 GINC-KIMIK2065 CBGUSER 000007312 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 145.5453 0 1 AuxInfo=1/0/N:6,7,8,9,10,5,3,4,1,2/E:(1,2,3,4)(7,8)/rA:28ClNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s1s5;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6443.inp" -scrdir="/scratch/" chk=000007312.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000007312 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 35 14 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 34.9688527 14.0030740 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 3 2 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 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 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 3 4 5 6 7 11 8 9 12 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.7814 1.4624 1.4625 1.4624 1.5261 1.5255 1.0939 1.526 1.5254 1.0947 1.5206 1.0903 1.0964 1.1047 1.0918 1.0894 1.096 1.0971 1.0947 1.1038 1.0885 1.091 1.0959 1.097 1.095 1.0947 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 6 6 7 2 2 2 8 8 9 2 2 2 10 10 13 3 3 3 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 1 1 1 5 5 27 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 4 5 5 6 7 11 7 11 11 8 9 12 9 12 12 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 27 28 27 28 28 110.4579 110.461 110.452 110.2841 109.4485 110.9102 111.0502 110.3151 104.7107 110.2907 109.4407 111.7956 111.056 109.69 104.4438 111.0254 117.481 109.459 108.159 104.6702 105.1512 103.6221 115.8328 119.6207 99.2081 99.597 114.1477 111.6286 109.3535 113.9371 106.7753 108.8183 105.9375 105.5877 120.404 113.5875 100.0803 99.118 114.0283 111.6305 109.7028 113.3787 106.7274 108.8413 106.2121 111.4265 107.5907 103.6587 111.5792 113.4273 108.7177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 7 7 7 11 11 11 2 2 2 6 6 6 11 11 11 2 2 2 9 9 9 12 12 12 2 2 2 8 8 8 12 12 12 2 2 2 13 13 13 14 14 14 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 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 6 7 11 6 7 11 8 9 12 8 9 12 10 13 14 10 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 27 28 1 27 28 1 27 28 62.4933 -59.9601 -174.997 -60.003 177.5436 62.5067 -62.4993 175.041 59.826 60.0023 -62.4574 -177.6724 -59.9955 65.1939 -175.0551 177.5048 -57.3058 62.4452 152.1336 -100.3936 42.5543 -86.3594 21.1134 164.0613 29.2751 136.7479 -80.3043 -48.2066 -166.1335 75.55 -170.2014 71.8716 -46.4449 70.7427 -47.1842 -165.5007 -154.348 -42.3617 98.1148 -32.8426 79.1437 -140.3798 82.0959 -165.9179 -25.4414 -47.5333 -165.6248 75.8276 -169.535 72.3735 -46.1741 72.302 -45.7895 -164.3371 179.6345 -60.0785 63.1152 49.3674 169.6543 -67.152 -62.3606 57.9263 -178.8799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 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 28 28 28 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= 5050 NPrTT= 24134 LenC2= 4855 LenP2D= 16697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.41D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00263 0.00312 0.00433 0.00462 0.00500 0.00951 0.01251 0.01286 0.04095 0.04416 0.04752 0.04913 0.05054 0.05294 0.05505 0.05513 0.05575 0.05604 0.05619 0.05640 0.05657 0.05674 0.05719 0.05818 0.06032 0.06172 0.08955 0.12779 0.14865 0.15398 0.15791 0.15944 0.16001 0.16004 0.16012 0.16017 0.16035 0.16047 0.16079 0.16179 0.16258 0.16608 0.18148 0.18250 0.19436 0.20812 0.22318 0.22696 0.24870 0.25796 0.29572 0.29927 0.30185 0.30283 0.30692 0.32594 0.33236 0.33518 0.33962 0.34038 0.34082 0.34135 0.34160 0.34220 0.34277 0.34314 0.34399 0.34572 0.34744 0.34791 0.34935 0.35019 0.35054 0.35347 0.37225 0.40110 0.46184 RFO step: Lambda=-1.47989266D-07. 1 2 3 0.00135808 0.00000160 0.00000000 0.00000157 0.00000070 0.00000070 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 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 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 3.60909 2.81346 2.80974 2.77921 2.94002 2.92366 2.09605 2.94368 2.92670 2.09244 2.90647 2.09879 2.08691 2.09036 2.08930 2.08922 2.08606 2.08948 2.08998 2.09030 2.09044 2.08475 2.08607 2.09036 2.09163 2.07732 2.07942 2.08387 2.02373 2.06405 1.99438 1.95405 1.83432 1.93621 1.86982 1.86541 2.00240 1.93615 1.84717 1.92530 1.87331 1.87225 1.89891 1.96099 1.93703 1.90846 1.89897 1.85836 1.92879 1.93837 1.93816 1.87889 1.88668 1.89097 1.92583 1.92688 1.94995 1.89928 1.88738 1.87284 1.92237 1.94536 1.94507 1.87199 1.88949 1.88709 1.92738 1.93506 1.93827 1.89779 1.88825 1.87544 1.92356 1.84621 1.83541 1.95454 1.96338 1.93334 1.07668 -1.14315 3.12136 -1.56706 2.49629 0.47762 -1.65298 2.43409 0.40889 0.97939 -1.21673 3.04126 -1.58699 0.52878 2.60731 2.04657 -2.12084 -0.04232 3.00458 -1.19456 0.91091 -1.04962 1.03443 3.13990 0.98042 3.06447 -1.11324 -0.92952 -3.02968 1.17080 3.10290 1.00275 -1.07995 1.07014 -1.03001 -3.11271 3.04347 -1.16401 0.94602 -1.03798 1.03772 -3.13542 0.99642 3.07212 -1.10103 -0.97704 -3.08169 1.11773 3.06766 0.96301 -1.12075 1.03260 -1.07205 3.12737 3.10105 -1.13204 1.05890 0.95342 3.00352 -1.08873 -1.06974 0.98037 -3.11188 0.00000 0.00008 0.00008 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00006 -0.00003 -0.00002 0.00007 -0.00004 0.00000 0.00000 -0.00003 0.00001 0.00008 -0.00002 -0.00002 -0.00007 0.00000 0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00005 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00004 0.00004 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00018 -0.00014 -0.00016 -0.00006 -0.00008 0.00005 -0.00003 0.00008 0.00015 0.00003 -0.00010 -0.00006 -0.00002 0.00004 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00049 0.00044 -0.00015 0.00014 0.00003 0.00004 -0.00004 -0.00002 -0.00005 0.00024 0.00000 -0.00009 -0.00012 0.00001 0.00028 -0.00018 -0.00008 -0.00011 0.00000 0.00009 0.00015 0.00004 -0.00010 -0.00011 0.00008 -0.00005 -0.00020 -0.00004 0.00003 -0.00001 0.00018 0.00004 0.00003 0.00013 -0.00003 -0.00004 -0.00005 -0.00005 0.00008 -0.00016 -0.00001 -0.00004 0.00014 0.00000 -0.00004 -0.00007 -0.00006 0.00008 -0.00001 0.00008 0.00118 0.00113 0.00107 -0.00099 -0.00104 -0.00110 -0.00161 -0.00165 -0.00179 0.00061 0.00057 0.00044 -0.00004 -0.00010 -0.00017 -0.00206 -0.00212 -0.00219 -0.00004 -0.00006 -0.00016 0.00007 0.00005 -0.00006 0.00004 0.00002 -0.00009 0.00204 0.00220 0.00216 0.00209 0.00226 0.00221 0.00213 0.00229 0.00225 -0.00057 -0.00052 -0.00052 -0.00036 -0.00031 -0.00031 -0.00046 -0.00041 -0.00041 0.00023 0.00033 0.00045 0.00018 0.00029 0.00040 0.00036 0.00047 0.00058 0.00021 0.00015 0.00031 0.00032 0.00026 0.00043 0.00028 0.00022 0.00038 -0.00003 0.00012 0.00012 -0.00012 0.00006 0.00005 0.00006 -0.00006 -0.00003 -0.00004 0.00014 0.00004 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00003 0.00020 -0.00003 -0.00009 0.00014 -0.00011 0.00013 -0.00001 -0.00004 -0.00012 0.00012 0.00007 -0.00007 -0.00017 -0.00001 0.00007 0.00014 0.00002 -0.00014 -0.00004 0.00008 -0.00006 0.00002 0.00009 0.00003 0.00000 -0.00010 -0.00006 -0.00004 -0.00015 0.00012 0.00000 0.00010 -0.00004 0.00006 -0.00011 -0.00011 0.00009 0.00003 0.00004 0.00000 0.00007 -0.00010 0.00006 -0.00005 0.00002 -0.00005 -0.00009 0.00000 0.00016 0.00003 -0.00007 0.00081 0.00081 0.00093 0.00068 0.00068 0.00080 0.00003 0.00011 0.00003 0.00018 0.00027 0.00019 0.00058 0.00064 0.00048 0.00037 0.00042 0.00026 0.00043 0.00050 0.00052 0.00038 0.00046 0.00047 0.00021 0.00028 0.00030 0.00038 0.00050 0.00056 0.00029 0.00041 0.00047 0.00041 0.00053 0.00060 0.00031 0.00040 0.00030 0.00036 0.00044 0.00035 0.00034 0.00042 0.00033 -0.00047 -0.00059 -0.00060 -0.00054 -0.00066 -0.00067 -0.00047 -0.00059 -0.00060 -0.00028 -0.00033 -0.00027 -0.00037 -0.00041 -0.00036 -0.00032 -0.00037 -0.00031 0.00016 -0.00002 -0.00004 -0.00018 -0.00003 0.00010 0.00003 0.00001 0.00012 -0.00001 0.00004 -0.00002 0.00002 0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00024 0.00046 0.00036 -0.00001 0.00003 0.00016 0.00002 -0.00007 -0.00014 0.00006 0.00032 -0.00007 -0.00027 -0.00013 0.00008 0.00042 -0.00016 -0.00022 -0.00015 0.00009 0.00003 0.00017 0.00013 -0.00007 -0.00011 -0.00002 -0.00010 -0.00024 -0.00019 0.00015 -0.00001 0.00029 0.00001 0.00010 0.00002 -0.00014 0.00005 -0.00001 -0.00001 0.00008 -0.00009 -0.00012 0.00002 0.00009 0.00002 -0.00008 -0.00016 -0.00006 0.00024 0.00003 0.00001 0.00199 0.00193 0.00200 -0.00031 -0.00036 -0.00030 -0.00158 -0.00154 -0.00175 0.00079 0.00084 0.00062 0.00055 0.00054 0.00031 -0.00169 -0.00170 -0.00192 0.00039 0.00045 0.00036 0.00045 0.00051 0.00041 0.00025 0.00030 0.00021 0.00242 0.00270 0.00272 0.00238 0.00267 0.00268 0.00254 0.00283 0.00284 -0.00026 -0.00012 -0.00022 -0.00001 0.00013 0.00004 -0.00013 0.00001 -0.00008 -0.00024 -0.00026 -0.00015 -0.00036 -0.00038 -0.00027 -0.00011 -0.00012 -0.00002 -0.00007 -0.00018 0.00004 -0.00004 -0.00015 0.00007 -0.00004 -0.00015 0.00007 3.60925 2.81344 2.80970 2.77903 2.93999 2.92376 2.09608 2.94369 2.92681 2.09243 2.90651 2.09877 2.08692 2.09041 2.08932 2.08922 2.08607 2.08948 2.08995 2.09033 2.09044 2.08478 2.08607 2.09038 2.09162 2.07731 2.07942 2.08411 2.02419 2.06441 1.99437 1.95408 1.83448 1.93623 1.86975 1.86527 2.00246 1.93647 1.84711 1.92503 1.87318 1.87233 1.89932 1.96083 1.93680 1.90830 1.89906 1.85839 1.92895 1.93850 1.93809 1.87879 1.88666 1.89087 1.92559 1.92669 1.95010 1.89927 1.88767 1.87285 1.92246 1.94538 1.94493 1.87203 1.88948 1.88708 1.92746 1.93498 1.93815 1.89781 1.88834 1.87547 1.92348 1.84604 1.83534 1.95478 1.96341 1.93335 1.07867 -1.14122 3.12336 -1.56736 2.49593 0.47732 -1.65456 2.43256 0.40714 0.98018 -1.21589 3.04188 -1.58644 0.52932 2.60762 2.04488 -2.12254 -0.04424 3.00497 -1.19411 0.91127 -1.04917 1.03493 3.14031 0.98067 3.06477 -1.11303 -0.92711 -3.02698 1.17352 3.10529 1.00541 -1.07727 1.07269 -1.02719 -3.10987 3.04321 -1.16414 0.94581 -1.03798 1.03785 -3.13539 0.99629 3.07213 -1.10111 -0.97728 -3.08195 1.11758 3.06730 0.96263 -1.12102 1.03249 -1.07218 3.12735 3.10098 -1.13222 1.05894 0.95338 3.00337 -1.08866 -1.06978 0.98021 -3.11181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000022 0.007246 0.001358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.614571e-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 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 3 4 5 6 7 11 8 9 12 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.9098 1.4888 1.4869 1.4707 1.5558 1.5471 1.1092 1.5577 1.5487 1.1073 1.538 1.1106 1.1043 1.1062 1.1056 1.1056 1.1039 1.1057 1.106 1.1061 1.1062 1.1032 1.1039 1.1062 1.1068 1.0993 1.1004 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 2 6 6 7 2 2 2 8 8 9 2 2 2 10 10 13 3 3 3 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 1 1 1 5 5 27 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 4 5 5 6 7 11 7 11 11 8 9 12 9 12 12 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 27 28 27 28 28 119.3968 115.9509 118.2616 114.2694 111.9587 105.0985 110.9365 107.1328 106.88 114.7289 110.9334 105.8353 110.3115 107.333 107.2718 108.7993 112.3565 110.9835 109.3465 108.8032 106.4764 110.5115 111.0605 111.0482 107.6526 108.0989 108.3448 110.3417 110.402 111.7238 108.8205 108.1391 107.3059 110.1435 111.4606 111.444 107.2569 108.2599 108.1223 110.4307 110.8709 111.0545 108.7353 108.1886 107.455 110.2118 105.7798 105.161 111.9867 112.4934 110.7722 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 7 7 7 11 11 11 2 2 2 6 6 6 11 11 11 2 2 2 9 9 9 12 12 12 2 2 2 8 8 8 12 12 12 2 2 2 13 13 13 14 14 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 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 6 7 11 6 7 11 8 9 12 8 9 12 10 13 14 10 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 27 28 1 27 28 1 27 61.6895 -65.4977 178.8408 -89.7857 143.0271 27.3657 -94.7087 139.4633 23.4279 56.1148 -69.7133 174.2514 -90.9278 30.297 149.3877 117.2599 -121.5154 -2.4247 172.1498 -68.4432 52.1915 -60.1386 59.2683 179.9031 56.1742 175.5811 -63.7841 -53.2578 -173.5879 67.0821 177.7833 57.4532 -61.8768 61.3147 -59.0154 -178.3454 174.378 -66.6931 54.2031 -59.4717 59.4572 -179.6466 57.0906 176.0195 -63.0842 -55.9803 -176.5679 64.0414 175.7639 55.1763 -64.2144 59.1635 -61.4241 179.1852 177.677 -64.8609 60.6706 54.6269 172.0891 -62.3794 -61.2914 56.1708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 145.5453 AuxInfo=1/0/N:6,7,8,9,10,5,3,4,1,2/E:(1,2,3,4)(7,8)/rA:28ClNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s1s5;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.050746 0.000000 4.520401 1.462369 0.000000 5.132462 1.462523 2.402616 0.000000 2.732146 1.462360 2.402528 2.402522 0.000000 4.754999 2.452517 1.526092 2.894465 2.868503 0.000000 5.973461 2.439485 1.525463 2.851487 3.747257 2.515624 0.000000 5.366720 2.452640 2.894638 1.525971 2.868521 2.517946 3.522954 0.000000 5.354445 2.439467 3.745747 1.525433 2.877539 4.312024 4.202365 2.515586 0.000000 1.781374 2.458940 2.879733 3.758185 1.520611 3.493998 4.255772 4.280062 4.242202 0.000000 4.177235 2.115889 1.093893 3.361539 2.686470 2.164421 2.090726 3.908095 4.546594 2.534331 0.000000 6.089951 2.127509 2.678691 1.094713 3.370160 3.303976 2.489546 2.157004 2.087677 4.579481 3.663633 0.000000 2.809181 2.190584 2.799050 2.741275 1.090275 2.649522 4.215176 2.585519 3.303118 2.129397 3.183282 3.773721 0.000000 2.870664 2.099735 3.352347 2.665550 1.096417 3.885487 4.533843 3.281084 2.504468 2.087787 3.659460 3.659156 1.736577 0.000000 4.997303 3.301059 2.084098 3.948404 3.610876 1.104715 2.904114 3.606585 5.366651 3.833392 2.230559 4.276082 3.393865 4.691044 0.000000 5.794021 3.102825 2.230006 3.081036 3.734467 1.091765 2.623649 2.435096 4.554273 4.538490 3.026298 3.235034 3.458257 4.654166 1.672826 0.000000 4.149112 2.734446 2.271387 3.158098 2.582503 1.089407 3.513051 2.496613 4.358250 3.238260 2.756211 3.841942 1.985001 3.550673 1.675855 1.830815 0.000000 6.197723 2.627858 2.181925 3.088334 4.006494 3.473450 1.096016 4.131730 4.157641 4.420781 2.513618 2.597899 4.697516 4.615216 3.886229 3.673796 4.379840 0.000000 6.470551 3.374794 2.154013 3.903699 4.534976 2.849963 1.097059 4.385263 5.288988 4.796688 2.323196 3.548409 4.928280 5.419492 2.822999 2.894472 3.910586 1.760357 0.000000 6.658429 2.872017 2.209176 2.711388 4.211623 2.721193 1.094690 3.161514 4.084345 5.004176 3.036625 2.084871 4.528052 4.920325 3.274475 2.402575 3.704829 1.781468 1.749689 0.000000 6.074521 3.327098 3.955314 2.110050 3.645301 3.598210 4.440814 1.103842 2.496730 5.135851 4.976061 2.587237 3.328838 3.781129 4.669943 3.382708 3.488393 4.946802 5.341438 3.929334 0.000000 4.717731 2.745398 3.163896 2.279199 2.596468 2.496143 4.148184 1.088518 3.048726 3.930458 4.009784 3.130871 1.929247 3.041709 3.490185 2.663113 2.004097 4.818562 4.913998 3.973331 1.680460 0.000000 6.154697 3.060728 3.026473 2.202538 3.704888 2.388410 3.323853 1.090983 3.394412 4.979954 4.077646 2.374048 3.402366 4.272061 3.361781 1.837595 2.639077 4.098189 4.027107 2.724769 1.670445 1.828176 0.000000 5.395570 2.623095 3.990191 2.181854 3.120512 4.873917 4.342330 3.472460 1.095925 4.218253 4.616219 2.521095 3.826137 2.611996 5.848700 5.228949 5.008468 4.027752 5.420202 4.400553 3.575902 3.983373 4.296174 0.000000 6.413557 3.376700 4.533682 2.158378 3.927369 4.983287 4.740700 2.859134 1.096967 5.326471 5.429053 2.316286 4.229541 3.565673 6.067133 5.009685 5.082320 4.687499 5.824598 4.390305 2.456290 3.552361 3.560800 1.759663 0.000000 4.880161 2.867047 4.217020 2.202655 2.732929 4.571558 4.964559 2.710531 1.095031 4.109356 4.940691 3.028597 2.950031 2.105285 5.615799 4.915602 4.349716 5.024111 6.014093 4.909406 2.573866 2.863709 3.747598 1.781927 1.753046 0.000000 2.355919 2.739610 3.277816 4.082742 2.176025 4.242025 4.406672 4.919706 4.388575 1.094704 2.813235 4.769476 3.050520 2.420448 4.574054 5.244250 4.177018 4.301997 4.958208 5.245955 5.733031 4.745010 5.629710 4.085276 5.474534 4.379692 0.000000 2.297937 2.788260 2.617770 4.151940 2.195607 3.092225 3.988559 4.521762 4.941474 1.090699 1.985729 4.858567 2.555839 3.038210 3.130802 4.178656 2.942975 4.301480 4.297363 4.821078 5.502513 4.172116 5.017147 4.991359 5.985905 4.920149 1.776040 0.000000 1.5148799 0.6478347 0.5511557 -9.91475 -9.88023 -9.87531 -9.87346 -9.87147 -9.16395 -6.98928 -6.97588 -6.97560 -0.86377 -0.78934 -0.71706 -0.69635 -0.64394 -0.62784 -0.61124 -0.56300 -0.54107 -0.48798 -0.44995 -0.43981 -0.43506 -0.40562 -0.39522 -0.37375 -0.36436 -0.35915 -0.35030 -0.34925 -0.33113 -0.32035 -0.31572 -0.31269 -0.30148 -0.29994 -0.28805 -0.25692 -0.24802 -0.24361 -0.16555 0.01699 0.06207 0.07742 0.08410 0.09387 0.11142 0.11790 0.12325 0.13019 0.13388 0.14389 0.14849 0.16271 0.16546 0.16928 0.17309 0.18589 0.19071 0.19552 0.20290 0.21246 0.21791 0.22468 0.23043 0.24780 0.25502 0.27379 0.28066 0.29591 0.30172 0.32333 0.33268 0.34405 0.35071 0.35430 0.35902 0.38587 0.39428 0.40828 0.41942 0.42416 0.44262 0.46427 0.46697 0.48736 0.49309 0.50596 0.52379 0.55070 0.57505 0.60925 0.64661 0.70918 0.71959 0.76861 0.79225 0.81740 0.82828 0.89636 0.92311 0.93824 0.94576 1.00713 1.01393 1.03362 1.03943 1.05717 1.07078 1.08495 1.10386 1.11030 1.11831 1.13504 1.14881 1.16043 1.18951 1.22447 1.23432 1.27070 1.31872 1.33526 1.34910 1.39488 1.53640 1.56108 5.91055 5.91345 5.92859 8.72995 22.47905 22.55421 22.57072 22.62132 22.65202 22.66112 22.67658 22.71556 31.56325 217.61864 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 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1.106211 2.810687 4.226012 4.684315 3.098875 3.346167 2.198510 5.209972 3.955463 3.749221 5.490643 6.038244 5.007635 1.781358 0.000000 6.075603 2.815683 3.316470 2.213617 3.376401 2.821089 4.324482 1.103204 3.519945 4.856216 4.141055 2.537193 3.517807 3.212346 3.851339 2.389211 2.570739 5.015788 5.054777 4.095047 1.790336 1.788841 0.000000 5.279777 2.732932 3.821273 2.193350 3.491039 4.965557 3.792230 3.513269 1.103899 3.615358 4.445661 2.487406 4.551897 3.546868 5.855546 4.889241 5.383560 3.407034 4.881781 3.619588 3.785419 3.842720 4.373461 0.000000 6.218371 3.461697 4.641403 2.200658 4.168625 5.338434 4.826278 2.765134 1.106170 4.764202 5.463952 2.510158 5.137527 3.822306 6.348215 4.967471 5.604230 4.777783 5.905626 4.368599 2.547928 3.100350 3.790623 1.796283 0.000000 4.519688 2.806820 4.258610 2.203492 2.908160 5.166570 4.823565 2.841470 1.106842 3.290233 4.783269 3.089549 3.952560 2.415551 6.201744 5.151545 5.214780 4.642512 5.914589 4.769590 3.201809 2.653633 3.851405 1.790665 1.784158 0.000000 2.449033 2.764977 3.823463 3.530872 2.199986 5.153924 4.439337 4.564366 3.177647 1.099268 3.687705 4.318945 3.102270 2.502188 5.930310 5.662147 5.206452 3.922604 5.329926 4.976007 5.362405 4.345122 5.177102 2.955558 4.224021 2.719904 0.000000 2.440822 2.739445 3.091982 4.061063 2.207118 4.421765 3.785486 5.108123 4.321039 1.100380 2.474430 4.649383 2.560976 3.100047 4.931924 5.208436 4.508560 3.356807 4.388009 4.649779 6.074371 5.048217 5.373080 4.063747 5.426672 4.147594 1.810307 0.000000 1.2993791 0.5867755 0.4993256 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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5050 NPrTT= 24134 LenC2= 4825 LenP2D= 16340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -829.495533676218 -829.568966338429 -0.073432662211 -829.770646018844 -0.201679680415 -829.773365618844 -0.002719600001 -829.779016261638 -0.005650642794 -829.779104094183 -0.000087832545 -829.779115452195 -0.000011358013 -829.779096237511 0.000019214685 -829.779096385974 -0.000000148463 -829.779096415330 -0.000000029356 -829.779096465386 -0.000000050056 -829.779096466080 -0.000000000694 -829.779096466167 -0.000000000087 -829.779096466171 -0.000000000004 -829.779096466158 0.000000000013 -829.779096466 15 8.274608169740e+02 -3.325622278774e+03 9.814045672824e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 402653184 MDV= 348068623 LenX= 348068623 LenY= 348047446 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.78088434e-01 -2.60994197e-01 7.87391653e-02 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 17 7 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 -0.036422510 0.015912171 0.017473880 -0.013623217 -0.001538102 -0.015863613 0.018241706 0.005176747 -0.000277492 -0.010065120 0.015691836 0.002022813 -0.021475989 0.010138214 -0.021875704 -0.010636917 -0.073835832 0.013927487 0.005523122 -0.014107810 -0.002761113 0.046860738 0.048642554 0.021159719 0.004558968 0.012665315 -0.002346276 0.019342967 -0.017181470 -0.015563994 -0.008283159 0.001474042 -0.001594312 0.001319182 -0.008615460 -0.002732381 0.002447764 -0.002883302 0.014143034 0.002318840 0.006030584 -0.001505235 -0.003580140 -0.011651074 0.001406056 0.001873316 0.009673574 0.001161460 0.001406705 0.010396261 -0.000767609 -0.001721804 0.003635206 -0.004706167 0.001055134 -0.006816188 0.000546418 0.004030543 0.003868892 0.002678678 0.003745165 0.011226158 -0.000078666 -0.005799191 -0.008270064 -0.003115479 -0.004796922 -0.008036049 0.003282892 -0.002973829 -0.002037520 -0.005105839 0.005275454 0.003167964 0.001611218 -0.004919548 0.002147953 0.002885594 0.002100830 0.000924668 -0.004037653 0.004197914 -0.005799267 0.000032283 0.073835832 0.014483812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -829.841588005086 -829.841627467770 -0.000039462685 -829.841627675006 -0.000000207236 -829.841627783136 -0.000000108130 -829.841627807268 -0.000000024132 -829.841627807641 -0.000000000372 -829.841627807691 -0.000000000050 -829.841627807695 -0.000000000004 -829.841627808 8 8.264797784516e+02 -3.265114601314e+03 9.518300041486e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 402653184 MDV= 348068623 LenX= 348068623 LenY= 348047446 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O 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 -100.671224 -13.986867 -9.942547 -9.935525 -9.933622 -9.928500 -9.885725 -9.885111 -9.883756 -9.883234 -9.149825 -6.975132 -6.962257 -6.962048 -0.839836 -0.751568 -0.713652 -0.690791 -0.631391 -0.621176 -0.613362 -0.556495 -0.546755 -0.486920 -0.444784 -0.433656 -0.403910 -0.389819 -0.388654 -0.381169 -0.359484 -0.354214 -0.351987 -0.338666 -0.336825 -0.333298 -0.327565 -0.309516 -0.307022 -0.297171 -0.288233 -0.283902 -0.241471 -0.239120 -0.159187 -0.015222 0.069216 0.083041 0.086385 0.098376 0.104910 0.108535 0.115148 0.120143 0.124107 0.131711 0.135587 0.150263 0.158448 0.166051 0.169936 0.173246 0.175362 0.180379 0.187505 0.190573 0.196797 0.211601 0.221015 0.225648 0.233411 0.242820 0.258813 0.269713 0.281092 0.294249 0.306677 0.319014 0.326451 0.330798 0.333182 0.349818 0.357609 0.381388 0.389447 0.401079 0.410145 0.427188 0.437236 0.448513 0.463815 0.495219 0.508024 0.532745 0.534977 0.586279 0.629706 0.712516 0.722267 0.729702 0.787075 0.805131 0.834248 0.880947 0.903494 0.912749 0.945390 0.956583 0.964089 0.985069 1.005838 1.021556 1.033649 1.070184 1.084222 1.088980 1.111445 1.124255 1.134955 1.145689 1.161318 1.166500 1.183643 1.217776 1.244028 1.263286 1.313193 1.413686 1.431023 1.455445 5.920627 5.922033 5.940350 8.672384 22.461669 22.515250 22.535644 22.615404 22.632047 22.645175 22.650071 22.665696 31.534764 217.545611 137.017190 22.049424 15.957624 15.961141 15.961193 15.958438 15.956726 15.956619 15.956526 15.956544 21.398418 20.480420 20.497174 20.497446 1.695408 2.330447 1.389366 1.769896 1.871739 1.328209 1.373300 1.566391 1.370482 1.328703 1.043670 1.124939 1.111071 1.109750 1.027512 1.052937 1.076771 1.235381 1.276025 1.093880 1.037491 1.143438 1.610974 1.185768 1.198273 1.235428 1.299064 1.294050 2.326399 2.289357 1.838884 2.499111 1.079034 1.016994 1.051154 1.031102 1.595186 1.112646 1.356976 1.158068 1.105477 1.062665 1.156636 1.008760 0.984416 1.045685 1.274679 1.137896 1.012753 1.151348 1.059510 1.012828 1.257029 1.226760 1.366315 1.396407 1.441721 1.348332 1.317479 1.262836 1.463702 1.389291 1.570880 1.396426 1.346874 1.431969 1.096221 1.872788 2.196532 1.973202 2.538838 2.371800 2.218293 2.093785 2.437479 2.553444 2.301315 2.004387 1.932506 1.855397 1.891923 1.884458 2.910750 2.764173 3.027365 2.952036 2.670198 2.597470 2.622264 2.899955 2.999557 2.882501 2.990832 3.092349 3.064372 3.065261 3.025311 3.108169 2.648779 2.657639 2.675398 2.646582 2.608561 2.596516 2.639135 2.655962 2.723697 2.621526 2.647817 2.720607 2.620951 2.660652 2.729165 2.899058 2.890698 4.028951 16.522657 16.529299 16.562918 34.759604 57.412362 57.409453 57.412261 57.374827 57.394485 57.393373 57.380726 57.384733 80.071225 561.705548 8.264797784517D+02 PT1767.700S 2017-04-14T22:42:14.000+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 Cl N 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 -0.024678 -0.057750 -0.043114 -0.015295 -0.325209 -0.767371 -0.777117 -0.772328 -0.787579 -0.691425 0.234193 0.245256 0.194484 0.255074 0.232240 0.227905 0.245947 0.243008 0.221835 0.216793 0.240268 0.241710 0.224455 0.239817 0.220218 0.225509 0.279656 0.273497 0.00000 -9.92850 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-0.27455 0.14735 -0.02366 0.20151 -0.35712 0.44998 0.74239 -0.09905 -0.02954 0.15104 -0.05492 0.34594 1.58287 0.12580 0.17146 -0.70476 0.03278 0.13199 0.67880 0.64608 0.75194 -0.18311 -0.28875 0.81266 -0.41740 -0.08505 0.32936 -0.09367 -0.07609 0.45219 0.15303 0.17095 -0.14634 -0.34623 0.19644 0.04869 0.41996 -0.01914 -0.37619 0.28050 -0.82555 0.46305 0.18246 0.01817 -0.07277 -0.95611 -0.08524 0.15116 0.17598 1.00017 -0.18155 -1.20278 -0.69036 0.09822 -0.33800 0.78067 -0.43642 0.53653 0.51893 0.63011 0.68401 -0.12291 1.05846 0.35831 -0.96877 -0.75605 -0.77572 0.26724 -1.25990 -0.89344 -0.04705 0.13326 0.18022 0.21750 0.05700 0.32872 -0.18939 -0.06631 -0.08785 -0.01114 -0.07861 -0.12594 0.04521 0.08672 0.00876 -0.02762 -0.05029 -0.00842 0.01875 -0.00044 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 H 1S|2S|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 0.74382 1.22405 0.97381 1.01265 1.07704 0.93111 1.78460 1.80206 1.80087 0.22932 0.22802 0.22813 0.68573 0.90744 0.89197 0.64090 0.97493 0.96332 1.15921 0.83120 0.80889 0.72125 0.89643 0.90552 1.25440 0.05321 0.04685 0.45191 1.17443 0.81417 0.73601 0.53656 0.91554 0.78008 0.86998 0.11941 0.05239 0.05094 1.17441 0.81419 0.73484 0.53884 0.85532 0.84405 0.87069 0.12516 0.03091 0.04006 1.17433 0.81426 0.73473 0.60687 0.79637 0.95537 0.88445 0.03293 0.21850 0.11097 1.17427 0.81431 0.72652 0.68328 0.90767 0.91226 0.88074 0.21589 0.21628 0.15468 1.17427 0.81429 0.72658 0.68571 0.90039 0.91379 0.88859 0.19000 0.21251 0.17464 1.17427 0.81429 0.72500 0.69627 0.91407 0.91559 0.87297 0.21701 0.22035 0.14592 1.17428 0.81427 0.72663 0.69236 0.91385 0.88639 0.89971 0.21969 0.16466 0.19919 1.17459 0.81395 0.74342 0.76742 0.67461 0.96193 0.91535 0.08484 0.28304 0.16108 0.51987 0.27823 0.52003 0.28104 0.51324 0.25883 0.51502 0.26189 0.50962 0.27769 0.51154 0.27820 0.51104 0.27032 0.50985 0.26242 0.50994 0.27955 0.51167 0.28541 0.50975 0.27616 0.51128 0.28320 0.51348 0.24880 0.51026 0.26264 0.50993 0.28376 0.51139 0.27826 0.51170 0.21421 0.51222 0.22854 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 Cl N 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 -0.099781 -0.128861 -0.049510 -0.028464 -0.328763 -0.685905 -0.680780 -0.695751 -0.691006 -0.580224 0.201902 0.198923 0.227930 0.223089 0.212695 0.210263 0.218647 0.227730 0.210512 0.202919 0.214087 0.205522 0.237726 0.227100 0.206310 0.210355 0.274093 0.259241 0.00000 1.28940519e+00 -2.68916043e-01 8.73114110e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2773 -0.6835 0.2219 3.3552 -84.6068 -69.3015 -71.8822 2.5306 -0.4667 0.3833 -9.3433 5.9620 3.3813 2.5306 -0.4667 0.3833 130.9445 -18.2013 -6.1179 24.4048 -10.1463 4.0943 19.3165 -4.4752 -1.1617 -1.0123 -2095.0260 -904.4316 -488.9670 146.3862 -136.1326 109.3481 7.3568 -110.4542 -0.4683 -469.1099 -402.6850 -240.8874 6.6879 -36.0684 38.0812 0 -829.8416278 3.146E-9 1.96E-5 -6.9464824,4.4325841,2.5138983,1.8814129,-0.3470013,0.28499 C01 [X(C8H18Cl1N1)] 1.2894052 -0.268916 0.0873114 @ 0.000006746 0.000005532 -0.000023011 -0.000050477 0.000021971 0.000059209 0.000012323 -0.000025696 0.000013081 0.000010166 0.000007299 0.000003751 -0.000004800 -0.000027924 -0.000042469 -0.000035801 -0.000001001 -0.000045593 0.000060057 0.000030473 -0.000032275 0.000006686 0.000047525 -0.000013740 0.000011365 0.000021422 -0.000002884 0.000017614 0.000014700 0.000008866 0.000004348 -0.000027900 -0.000003804 -0.000004713 -0.000006916 0.000017311 -0.000019830 0.000007419 -0.000012641 0.000024606 -0.000003329 -0.000016423 -0.000003060 -0.000009498 0.000010846 -0.000010907 -0.000026911 0.000021987 -0.000011309 -0.000011182 0.000004130 -0.000013486 0.000009342 0.000015196 -0.000014553 0.000000855 0.000008932 -0.000001275 -0.000031329 0.000019230 0.000003164 -0.000005698 0.000016515 -0.000002298 0.000001685 0.000000078 -0.000003741 0.000010994 -0.000002387 0.000012336 0.000005981 0.000007857 0.000005763 -0.000000052 0.000018791 0.000006209 -0.000012978 -0.000000541 -0.000014688 -0.000000276 -0.000015432 0.000009556 0.000005491 -0.000014578 145.5453 AuxInfo=1/0/N:6,7,8,9,10,5,3,4,1,2/E:(1,2,3,4)(7,8)/rA:28ClNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s1s5;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000007312 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H18ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 145.5453 0 1 AuxInfo=1/0/N:6,7,8,9,10,5,3,4,1,2/E:(1,2,3,4)(7,8)/rA:28ClNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s1s5;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21267.inp" -scrdir="/scratch/" chk=000007312-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 000007312 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 35 14 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 34.9688527 14.0030740 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 3 2 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 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| 0.000248 0.000067 0.052981 0.015931 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.920768e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 656.9631734629 144 324 144 45 45 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 28 28 28 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 0 145.5453 AuxInfo=1/0/N:6,7,8,9,10,5,3,4,1,2/E:(1,2,3,4)(7,8)/rA:28ClNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s1s5;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.156370 0.000000 4.940735 1.488818 0.000000 5.187878 1.486849 2.569137 0.000000 2.835984 1.470694 2.509155 2.538594 0.000000 5.922727 2.557573 1.555790 3.180539 3.380759 0.000000 5.989748 2.516518 1.547136 3.165349 3.766792 2.556233 0.000000 5.724898 2.564178 3.495495 1.557726 3.110083 3.473304 4.381673 0.000000 5.207765 2.500957 3.782225 1.548742 3.155919 4.670989 4.093911 2.549509 0.000000 1.909849 2.446707 3.290629 3.565458 1.538040 4.515670 4.181150 4.456672 3.674821 0.000000 4.394141 2.075369 1.109182 3.447705 2.498595 2.160435 2.149533 4.333650 4.496597 2.941363 0.000000 6.107671 2.082127 2.575056 1.107270 3.425744 3.050409 2.691806 2.163399 2.154752 4.362656 3.622176 0.000000 2.952823 2.153843 2.635891 3.304799 1.110634 3.133709 4.097204 3.575461 4.176089 2.175055 2.364426 4.084433 0.000000 3.004503 2.132071 3.401452 2.585690 1.104343 4.056641 4.627897 2.748425 2.946846 2.163347 3.557706 3.647597 1.774490 0.000000 6.571790 3.497309 2.202302 4.220307 4.260904 1.106170 2.811005 4.563149 5.674526 5.226322 2.475439 3.962228 3.880597 5.038868 0.000000 6.683886 2.908097 2.208871 2.990046 3.955191 1.105611 2.812207 3.101338 4.507966 5.183722 3.092974 2.601203 3.897146 4.439132 1.785420 0.000000 5.574197 2.787107 2.208680 3.440111 3.156269 1.105567 3.523212 3.351340 4.922200 4.451642 2.533471 3.608948 2.638581 3.686408 1.790454 1.792783 0.000000 5.684460 2.730595 2.190798 3.440656 3.831373 3.517487 1.103897 4.863605 3.976045 3.844976 2.493789 3.112194 4.337403 4.705358 3.812462 3.834873 4.370869 0.000000 6.657834 3.467194 2.192925 4.197035 4.588006 2.785299 1.105708 5.282445 5.196370 4.956397 2.480227 3.667349 4.715843 5.522585 2.584886 3.128507 3.806510 1.796862 0.000000 6.728150 2.858950 2.209855 2.956743 4.286316 2.841104 1.105972 4.109256 3.860534 4.868283 3.090971 2.143363 4.723125 4.965205 3.202709 2.647640 3.853628 1.789398 1.781381 0.000000 6.686332 3.500085 4.383784 2.199273 4.149824 4.297303 5.030660 1.106136 2.790611 5.404538 5.310593 2.479751 4.676287 3.707262 5.340128 3.695508 4.273867 5.502366 5.934831 4.539182 0.000000 5.178778 2.909097 4.046255 2.216101 2.910382 4.114871 5.120072 1.106211 2.810688 4.226012 4.684314 3.098876 3.346166 2.198509 5.209971 3.955463 3.749220 5.490643 6.038244 5.007635 1.781357 0.000000 6.075603 2.815683 3.316471 2.213618 3.376402 2.821090 4.324482 1.103204 3.519946 4.856218 4.141055 2.537193 3.517808 3.212347 3.851338 2.389211 2.570739 5.015788 5.054777 4.095047 1.790336 1.788841 0.000000 5.279777 2.732932 3.821274 2.193350 3.491038 4.965557 3.792230 3.513269 1.103899 3.615358 4.445661 2.487406 4.551897 3.546867 5.855545 4.889241 5.383560 3.407034 4.881782 3.619588 3.785419 3.842720 4.373461 0.000000 6.218371 3.461697 4.641403 2.200658 4.168625 5.338435 4.826279 2.765134 1.106170 4.764202 5.463953 2.510159 5.137527 3.822306 6.348215 4.967472 5.604231 4.777783 5.905626 4.368598 2.547928 3.100350 3.790624 1.796282 0.000000 4.519687 2.806820 4.258610 2.203492 2.908160 5.166571 4.823565 2.841470 1.106842 3.290233 4.783269 3.089550 3.952559 2.415551 6.201744 5.151545 5.214780 4.642513 5.914589 4.769590 3.201808 2.653633 3.851405 1.790664 1.784158 0.000000 2.449032 2.764977 3.823463 3.530872 2.199985 5.153925 4.439338 4.564366 3.177647 1.099268 3.687705 4.318945 3.102269 2.502187 5.930309 5.662148 5.206452 3.922605 5.329926 4.976007 5.362405 4.345122 5.177102 2.955558 4.224022 2.719904 0.000000 2.440822 2.739446 3.091983 4.061063 2.207118 4.421765 3.785486 5.108123 4.321040 1.100380 2.474429 4.649383 2.560976 3.100047 4.931923 5.208436 4.508559 3.356808 4.388009 4.649779 6.074371 5.048217 5.373081 4.063748 5.426673 4.147595 1.810308 0.000000 C8H18ClN 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 0 145.5453 AuxInfo=1/0/N:6,7,8,9,10,5,3,4,1,2/E:(1,2,3,4)(7,8)/rA:28ClNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s1s5;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2993790 0.5867755 0.4993256 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= 5050 NPrTT= 24134 LenC2= 4825 LenP2D= 16340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 143 143 143 143 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -829.575237774829 -829.634829126140 -0.059591351312 -829.816324554443 -0.181495428302 -829.831523713861 -0.015199159418 -829.841368141854 -0.009844427993 -829.841534260399 -0.000166118544 -829.841545273571 -0.000011013173 -829.841546886759 -0.000001613187 -829.841555603666 -0.000008716907 -829.841555856253 -0.000000252588 -829.841555852972 0.000000003281 -829.841555929754 -0.000000076782 -829.841555931580 -0.000000001826 -829.841555931715 -0.000000000135 -829.841555931718 -0.000000000003 -829.841555931712 0.000000000006 -829.841555932 16 8.264800358501e+02 -3.265114868138e+03 9.518301028928e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109046. IVT= 82786 IEndB= 82786 NGot= 939524096 MDV= 884939291 LenX= 884939291 LenY= 884918114 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= 10440 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034404. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.12D-15 1.15D-09 XBig12= 1.45D+02 6.39D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.12D-15 1.15D-09 XBig12= 1.29D+01 9.09D-01. 84 vectors produced by pass 2 Test12= 5.12D-15 1.15D-09 XBig12= 9.11D-02 3.95D-02. 84 vectors produced by pass 3 Test12= 5.12D-15 1.15D-09 XBig12= 3.57D-05 6.08D-04. 33 vectors produced by pass 4 Test12= 5.12D-15 1.15D-09 XBig12= 9.24D-10 2.93D-06. 3 vectors produced by pass 5 Test12= 5.12D-15 1.15D-09 XBig12= 3.15D-14 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 372 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.552 0.459 100.707 -2.980 0.065 91.892 200.221 -1.034 150.707 -13.729 -0.058 142.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1060.100S 2017-04-14T22:46:46.000+02:00 -100.67123 -13.98685 -9.94254 -9.93552 -9.93361 -9.92849 -9.88572 -9.88511 -9.88375 -9.88323 -9.14983 -6.97514 -6.96226 -6.96205 -0.83983 -0.75157 -0.71365 -0.69079 -0.63139 -0.62118 -0.61336 -0.55649 -0.54675 -0.48692 -0.44478 -0.43365 -0.40390 -0.38981 -0.38865 -0.38117 -0.35948 -0.35421 -0.35198 -0.33867 -0.33682 -0.33329 -0.32756 -0.30952 -0.30702 -0.29717 -0.28823 -0.28390 -0.24147 -0.23912 -0.15917 -0.01522 0.06922 0.08305 0.08639 0.09839 0.10491 0.10856 0.11515 0.12015 0.12411 0.13171 0.13559 0.15028 0.15846 0.16606 0.16994 0.17325 0.17537 0.18038 0.18751 0.19058 0.19681 0.21161 0.22102 0.22565 0.23343 0.24282 0.25881 0.26971 0.28109 0.29426 0.30671 0.31900 0.32645 0.33080 0.33319 0.34982 0.35762 0.38140 0.38945 0.40109 0.41014 0.42719 0.43725 0.44854 0.46384 0.49524 0.50803 0.53277 0.53497 0.58628 0.62969 0.71252 0.72227 0.72970 0.78711 0.80511 0.83428 0.88095 0.90350 0.91276 0.94540 0.95659 0.96411 0.98506 1.00584 1.02156 1.03364 1.07019 1.08422 1.08898 1.11145 1.12426 1.13495 1.14569 1.16132 1.16650 1.18364 1.21779 1.24403 1.26329 1.31320 1.41369 1.43103 1.45543 5.92063 5.92205 5.94034 8.67237 22.46167 22.51525 22.53565 22.61541 22.63205 22.64518 22.65007 22.66570 31.53478 217.54561 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 Cl N 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 -0.099782 -0.129060 -0.049434 -0.028179 -0.328571 -0.685856 -0.680810 -0.695674 -0.690959 -0.580268 0.201886 0.198849 0.227867 0.223033 0.212681 0.210219 0.218617 0.227729 0.210519 0.202922 0.214056 0.205470 0.237671 0.227078 0.206288 0.210351 0.274077 0.259279 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl N C C C C C C C C -0.099782 -0.129060 0.152452 0.170669 0.122329 -0.044339 -0.039639 -0.038477 -0.047242 -0.046912 0.00000 -1.31610438e+00 -1.37104428e-02 1.02771195e-01 1.27551588e+02 4.58700281e-01 1.00706801e+02 -2.97955191e+00 6.49042967e-02 9.18919414e+01 -17.0622 -10.5127 -8.4211 -0.0020 -0.0014 0.0013 36.6562 43.9415 70.4674 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.4998 43.8917 70.3773 92.9932 117.3491 172.2009 181.1090 214.4780 232.0848 234.4455 259.5129 267.0485 287.1056 321.4982 367.8149 386.9136 477.0612 502.4554 550.2517 628.0971 702.1329 761.9265 833.6703 877.6756 901.6984 901.9080 919.4256 928.1992 965.5747 1025.9960 1041.9216 1067.0490 1113.5144 1117.0208 1128.3339 1153.7583 1163.0586 1211.9417 1226.5858 1242.3738 1291.3650 1297.2046 1305.9155 1347.8398 1366.1484 1366.8517 1371.9205 1379.4426 1389.3646 1392.6069 1444.6552 1457.0001 1461.2143 1463.7854 1468.1258 1472.5872 1476.6586 1479.6555 1484.9121 1488.1697 2953.7846 2971.4302 2972.9000 2979.0995 2980.1150 2980.7428 3002.4240 3052.1512 3060.1587 3061.8891 3065.8401 3072.2644 3073.2761 3076.1946 3086.7537 3090.1056 3094.2054 3150.0596 2.9936 3.4007 2.7107 2.4716 2.6411 2.1494 1.4059 1.1198 1.1218 2.5372 1.1573 2.8083 2.4359 2.5605 2.5837 2.1764 2.9557 2.9816 2.4880 4.9631 3.0242 1.1506 2.3745 2.4119 1.2640 1.3126 1.3427 1.3509 1.6858 1.4707 2.4015 2.6758 1.4839 2.2280 2.2024 2.0988 1.9810 2.6095 1.4603 1.4988 1.2009 1.3654 1.3461 1.2978 1.3558 1.2162 1.2101 1.2875 1.2196 1.2495 1.0901 1.0494 1.0483 1.0623 1.0595 1.0536 1.0478 1.0585 1.0518 1.0547 1.0676 1.0348 1.0359 1.0628 1.0381 1.0542 1.0839 1.0924 1.0609 1.0971 1.0997 1.0982 1.0998 1.0990 1.1000 1.1001 1.0988 1.1126 0.0023 0.0039 0.0079 0.0126 0.0214 0.0376 0.0272 0.0303 0.0356 0.0822 0.0459 0.1180 0.1183 0.1559 0.2059 0.1920 0.3963 0.4435 0.4438 1.1536 0.8784 0.3936 0.9723 1.0946 0.6055 0.6291 0.6687 0.6857 0.9260 0.9121 1.5361 1.7951 1.0840 1.6379 1.6520 1.6460 1.5789 2.2583 1.2945 1.3630 1.1800 1.3537 1.3526 1.3891 1.4909 1.3387 1.3420 1.4434 1.3870 1.4277 1.3405 1.3125 1.3187 1.3410 1.3455 1.3462 1.3461 1.3654 1.3664 1.3762 5.4880 5.3830 5.3941 5.5573 5.4321 5.5183 5.7567 5.9956 5.8533 6.0599 6.0899 6.1073 6.1200 6.1273 6.1749 6.1893 6.1982 6.5047 0.1548 0.3857 0.4167 1.5247 0.6747 2.7561 0.0707 1.2190 0.0402 9.6021 0.4762 0.1050 1.9506 0.1267 0.3545 0.7165 10.2177 8.1149 17.2972 108.4924 14.0395 7.1971 0.8329 3.8735 2.2768 0.6860 0.5421 0.1944 7.6932 5.3423 4.9525 23.7011 24.4851 4.6371 24.7370 57.8772 25.3678 60.4295 34.2586 26.1213 14.0833 6.0391 2.7202 1.6551 10.0174 1.3398 49.1765 9.3392 13.0211 36.5087 9.2599 0.4171 2.2245 0.6839 6.9224 4.1461 18.8677 12.3626 13.8152 7.1960 28.1428 26.2787 24.2678 31.7472 34.1281 2.1247 15.5100 14.2005 16.0941 1.5767 4.5624 56.3042 57.3911 115.9868 27.1834 46.2345 31.9885 18.6388 17 7 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 0.02 0.04 0.08 0.00 -0.02 -0.11 -0.02 -0.01 -0.06 0.01 -0.02 -0.06 0.02 -0.03 -0.06 -0.25 0.08 0.08 0.18 -0.06 0.06 0.04 0.04 -0.04 0.01 -0.06 -0.01 -0.02 -0.01 -0.01 -0.05 -0.03 -0.24 0.00 -0.03 -0.09 0.05 -0.05 -0.04 0.03 -0.04 -0.07 -0.33 0.10 0.11 -0.21 0.14 0.26 -0.39 0.07 -0.01 0.34 -0.15 -0.04 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