Gaussian 09 GINC-KIMIK2069 CBGUSER 000222263 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 285.6469999999998 0 1 AuxInfo=1/0/N:8,9,10,21,19,20,17,18,14,15,12,11,13,16,7,1,5,4,6,2,3/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2/rA:37ClNNN2N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;s2;s7;s7;s7;s2s4;s11;s3s6s12;s5s12;s3;s1s4s6;s15;s15;s17;s18;s19s20;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23377.inp" -scrdir="/scratch/" chk=000222263.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 000222263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 14 15 15 17 17 18 18 19 19 20 20 21 16 7 11 22 5 13 15 11 16 14 13 16 8 9 10 23 24 25 26 27 28 29 30 31 12 13 14 32 17 18 19 33 20 34 21 35 21 36 37 1.7229 1.5149 1.3695 1.0195 1.3851 1.4038 1.4438 1.3838 1.3695 1.3458 1.3771 1.3578 1.5413 1.5319 1.5319 1.0954 1.0979 1.0954 1.1027 1.0945 1.0947 1.0945 1.0947 1.1027 1.4312 1.4409 1.4361 1.0787 1.4043 1.4086 1.3972 1.0952 1.3948 1.0921 1.3975 1.0903 1.3994 1.0898 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 7 11 5 5 13 11 3 13 2 2 2 8 8 9 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 2 2 4 11 11 13 3 3 6 5 5 12 3 3 17 1 1 4 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 22 22 13 15 15 16 14 16 8 9 10 9 10 10 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 12 12 13 14 14 6 12 12 12 32 32 17 18 18 4 6 6 19 33 33 20 34 34 21 35 35 21 36 36 20 37 37 126.3349 116.5176 117.1475 109.7574 120.4961 129.7456 117.9913 108.433 113.0964 105.774 109.4366 109.4368 110.2729 110.2737 111.4814 112.4971 110.1623 112.4963 106.491 108.354 106.491 111.3237 112.3932 111.282 106.9455 106.7568 107.8552 112.3939 111.2835 111.325 107.8552 106.9409 106.7576 120.7507 120.6098 118.6395 117.6242 137.1715 105.2042 129.694 106.4545 123.8515 110.1508 122.397 127.4521 120.0738 119.1635 120.7626 115.1206 116.0824 128.7969 119.0281 121.4851 119.4864 119.1652 120.5931 120.2416 120.6996 119.2581 120.0424 120.5325 119.5091 119.9584 119.8119 120.1305 120.0576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 22 22 22 7 7 22 22 13 15 5 5 15 15 5 5 13 13 16 16 11 11 3 3 16 16 13 13 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 2 2 4 4 11 11 14 14 11 11 13 13 3 3 18 18 3 3 17 17 15 15 33 33 15 15 34 34 17 17 35 35 18 18 36 36 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 11 11 11 11 5 5 13 13 13 13 15 15 15 15 11 11 16 16 14 14 13 13 16 16 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 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 9 10 8 9 10 4 12 4 12 14 14 6 12 6 12 17 18 17 18 2 12 1 6 12 32 3 12 1 4 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 14 13 14 3 6 3 6 5 32 5 32 19 33 19 33 20 34 20 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 37 179.9884 -61.2288 61.2046 -0.0041 118.7787 -118.7879 0.0212 -179.9746 -179.9864 0.0178 0.0042 -179.6906 -179.9816 -0.0413 -0.3236 179.6167 -172.738 7.198 7.6355 -172.4284 179.9492 -0.0549 -179.9392 -0.0043 0.0355 -179.9238 179.8057 -0.1254 -179.9729 0.0926 61.3524 179.9968 -61.3593 -56.8743 61.7702 -179.5859 179.5797 -61.7758 56.8681 65.7547 -54.1951 -175.2851 -178.2912 61.759 -59.331 -55.4493 -175.3991 63.5109 54.1936 175.2853 -65.7517 -61.7611 59.3306 178.2937 175.3974 -63.5108 55.4522 -179.9829 0.1184 0.0212 -179.8775 -179.8689 0.0758 0.0597 -179.9956 179.8472 -0.196 -0.0597 179.897 -179.9388 -0.1779 0.1262 179.8871 -179.9628 -0.1013 -0.0272 179.8343 -0.1311 179.8809 -179.8969 0.1151 -0.0688 179.9744 -179.9308 0.1124 0.0373 -179.9712 -179.9748 0.0167 0.0644 -179.9272 -179.979 0.0294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 208 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66918 LenC2= 11166 LenP2D= 35294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.91D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00343 0.00350 0.00499 0.00625 0.01161 0.01404 0.01606 0.01646 0.01683 0.01739 0.01846 0.01863 0.01970 0.02012 0.02044 0.02073 0.02104 0.02107 0.02109 0.02119 0.02121 0.02131 0.02151 0.02960 0.04011 0.04538 0.05298 0.05368 0.05557 0.05568 0.05602 0.05717 0.05738 0.06114 0.13377 0.15299 0.15886 0.15982 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16021 0.16040 0.16093 0.16749 0.20916 0.22006 0.22015 0.22849 0.23541 0.24015 0.24467 0.25000 0.25011 0.25062 0.25636 0.25802 0.26053 0.28293 0.29216 0.29265 0.29989 0.32122 0.33427 0.33587 0.33927 0.34211 0.34225 0.34253 0.34286 0.34292 0.34302 0.34578 0.34665 0.34802 0.34902 0.35149 0.36317 0.36786 0.38591 0.39507 0.40884 0.41674 0.42251 0.43952 0.44427 0.44929 0.45466 0.45961 0.46043 0.46880 0.48873 0.49230 0.50822 0.52084 0.52669 0.54757 RFO step: Lambda=-1.23913448D-06. 1 2 3 0.00183910 0.00000314 0.00000000 0.00000145 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.44539 2.84041 2.58320 1.93090 2.66617 2.63037 2.71598 2.60021 2.55357 2.56078 2.59406 2.53958 2.92627 2.93035 2.93070 2.09116 2.08387 2.09117 2.08132 2.08827 2.08809 2.08831 2.08816 2.08140 2.72087 2.70419 2.70520 2.05836 2.67863 2.67774 2.66688 2.06392 2.66374 2.06365 2.67044 2.07014 2.67317 2.07021 2.06975 2.23194 2.02429 2.02696 1.93002 2.07702 2.27614 2.05419 1.84986 1.95248 1.84425 1.92232 1.92213 1.92056 1.92017 1.93255 1.94269 1.91382 1.94350 1.87988 1.90209 1.87970 1.92703 1.93441 1.91243 1.90162 1.89654 1.89103 1.93454 1.91243 1.92797 1.89073 1.90108 1.89629 2.09177 2.12184 2.06957 2.03543 2.41230 1.83545 2.23817 1.86460 2.18041 1.94483 2.06607 2.27228 2.10276 2.07329 2.10713 1.99949 2.00941 2.27429 2.07729 2.09346 2.11244 2.08281 2.08131 2.11906 2.11009 2.07721 2.09588 2.10548 2.08166 2.09605 2.08357 2.10010 2.09952 3.14071 -1.06881 1.06760 -0.00184 2.07182 -2.07496 0.00012 -3.14061 -3.14051 0.00194 0.00293 -3.13726 3.13886 -0.00060 -0.00434 3.13938 3.13933 -0.00169 -0.00055 -3.14156 -3.13921 0.00155 -3.14028 -0.00070 -0.00417 3.14031 -3.13931 -0.00021 3.13957 -0.00001 1.06415 -3.14073 -1.06214 -1.01069 1.06761 -3.13698 3.13857 -1.06631 1.01228 1.08349 -1.02531 -3.11140 3.10984 1.00104 -1.08504 -1.04676 3.12762 1.04154 1.02116 3.10694 -1.08768 -1.00486 1.08092 -3.11370 -3.13167 -1.04589 1.04268 3.13902 -0.00131 -0.00172 3.14114 3.14063 0.00108 -0.00184 -3.14139 -3.13894 -0.00066 0.00382 -3.14108 -3.14047 0.00041 0.00053 3.14141 3.14069 -0.00075 -0.00032 3.14143 -0.00034 3.14130 -3.14121 0.00042 -0.00009 -3.14152 3.14135 -0.00008 -0.00006 -3.14157 3.14149 -0.00003 0.00028 -3.14140 -3.14148 0.00003 -0.00007 0.00013 0.00007 0.00001 -0.00004 0.00007 -0.00003 0.00004 0.00005 -0.00004 -0.00006 0.00004 0.00001 0.00002 0.00002 0.00005 0.00003 0.00006 -0.00001 0.00006 0.00007 0.00006 0.00007 -0.00001 -0.00002 -0.00013 0.00008 0.00003 0.00005 0.00001 0.00007 -0.00002 0.00007 0.00001 0.00009 0.00002 0.00007 0.00003 0.00003 0.00012 -0.00008 -0.00004 0.00008 -0.00013 0.00006 0.00000 -0.00009 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00006 -0.00003 -0.00003 0.00008 -0.00010 0.00002 0.00002 0.00004 -0.00006 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00013 -0.00010 0.00007 0.00002 0.00003 -0.00002 -0.00005 -0.00004 -0.00001 0.00000 -0.00006 -0.00001 -0.00009 0.00005 0.00020 0.00006 -0.00004 0.00002 0.00009 -0.00006 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00007 0.00005 0.00001 0.00010 0.00005 -0.00013 0.00003 -0.00019 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00027 -0.00024 -0.00007 -0.00004 0.00004 0.00010 0.00009 0.00000 -0.00011 0.00002 0.00022 0.00005 0.00017 0.00006 0.00000 -0.00017 -0.00012 -0.00018 -0.00003 -0.00015 -0.00022 -0.00014 -0.00023 -0.00002 0.00010 0.00024 -0.00012 -0.00013 -0.00004 -0.00006 -0.00011 -0.00001 -0.00012 0.00000 -0.00022 -0.00007 -0.00018 -0.00009 -0.00009 0.00003 0.00005 -0.00008 -0.00011 -0.00013 0.00024 -0.00001 0.00010 0.00015 0.00020 -0.00011 -0.00009 0.00005 0.00007 -0.00010 0.00020 0.00003 0.00010 -0.00014 -0.00007 -0.00014 0.00011 0.00018 -0.00004 -0.00008 -0.00016 -0.00002 0.00014 -0.00009 0.00007 -0.00001 -0.00004 -0.00008 0.00009 -0.00015 0.00006 0.00005 -0.00003 -0.00003 0.00026 0.00002 -0.00027 0.00003 -0.00007 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0.00004 0.00004 -0.00024 -0.00010 0.00014 0.00018 -0.00015 -0.00018 -0.00001 -0.00031 -0.00022 -0.00012 0.00027 0.00021 0.00028 0.00007 0.00021 0.00036 0.00021 0.00037 0.00007 -0.00028 -0.00038 0.00028 0.00020 0.00006 0.00004 0.00021 -0.00002 0.00023 0.00001 0.00036 0.00010 0.00028 0.00014 0.00014 0.00004 -0.00015 0.00011 0.00019 -0.00002 -0.00017 -0.00007 -0.00020 -0.00024 -0.00040 0.00023 0.00008 -0.00011 -0.00011 0.00027 -0.00022 -0.00003 -0.00006 0.00016 0.00006 0.00011 -0.00008 -0.00018 0.00012 0.00002 0.00009 0.00004 -0.00012 0.00023 -0.00004 0.00001 -0.00003 -0.00006 -0.00011 0.00027 -0.00017 0.00018 -0.00016 -0.00002 -0.00021 0.00000 0.00021 0.00002 0.00031 -0.00033 -0.00013 -0.00005 0.00019 -0.00002 -0.00006 0.00008 -0.00007 0.00007 0.00000 -0.00003 0.00004 -0.00001 -0.00004 -0.00007 0.00011 -0.00006 -0.00003 0.00009 0.00001 0.00004 -0.00005 -0.00029 -0.00053 0.00002 -0.00044 -0.00068 -0.00013 0.00038 -0.00018 0.00054 -0.00003 -0.00064 -0.00149 0.00063 0.00015 0.00160 0.00112 -0.00486 -0.00459 -0.00591 -0.00563 -0.00044 0.00011 -0.00095 0.00039 0.00089 0.00002 -0.00008 0.00048 0.00068 -0.00066 0.00069 0.00073 0.00080 0.00070 0.00074 0.00082 0.00050 0.00054 0.00062 0.00038 0.00053 0.00052 -0.00003 0.00012 0.00011 -0.00006 0.00009 0.00008 -0.00092 -0.00083 -0.00079 -0.00043 -0.00034 -0.00029 -0.00040 -0.00031 -0.00026 0.00034 0.00033 -0.00022 -0.00023 0.00037 -0.00009 0.00037 -0.00009 -0.00079 0.00021 -0.00080 0.00020 0.00019 0.00076 -0.00009 0.00048 -0.00026 -0.00006 0.00001 0.00021 0.00012 -0.00004 -0.00045 -0.00062 0.00004 -0.00018 -0.00017 -0.00039 -0.00008 -0.00010 0.00009 0.00007 0.00000 0.00002 0.00022 0.00024 -0.00014 0.00032 0.00005 0.00000 0.00008 -0.00014 -0.00001 0.00013 0.00007 -0.00013 0.00004 0.00004 -0.00014 -0.00016 -0.00012 0.00010 0.00009 0.00010 0.00004 0.00007 0.00013 0.00007 0.00014 0.00005 -0.00018 -0.00014 0.00016 0.00007 0.00003 -0.00002 0.00010 -0.00002 0.00011 0.00001 0.00014 0.00003 0.00010 0.00005 0.00005 0.00007 -0.00009 0.00003 0.00008 -0.00015 0.00007 -0.00008 -0.00010 -0.00008 -0.00019 0.00012 -0.00001 -0.00006 -0.00004 0.00017 -0.00002 0.00000 0.00004 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00008 -0.00005 -0.00007 0.00002 0.00003 0.00014 0.00003 0.00001 -0.00007 -0.00015 -0.00001 0.00012 -0.00011 0.00023 -0.00019 -0.00004 0.00004 0.00002 -0.00006 0.00005 0.00024 -0.00028 0.00004 -0.00011 0.00006 -0.00004 -0.00006 0.00010 -0.00002 0.00009 -0.00007 0.00000 0.00005 -0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00061 -0.00073 -0.00045 -0.00086 -0.00099 -0.00070 0.00046 -0.00058 0.00072 -0.00032 -0.00276 -0.00284 0.00164 0.00033 0.00174 0.00043 -0.00424 -0.00393 -0.00435 -0.00404 -0.00117 -0.00017 -0.00188 0.00103 0.00415 0.00088 -0.00087 0.00066 0.00169 -0.00124 0.00027 0.00028 0.00027 0.00028 0.00028 0.00028 0.00013 0.00014 0.00013 0.00037 0.00042 0.00036 0.00017 0.00022 0.00015 0.00019 0.00024 0.00017 -0.00048 -0.00037 -0.00044 -0.00022 -0.00011 -0.00018 -0.00023 -0.00012 -0.00019 0.00077 -0.00046 -0.00026 -0.00149 0.00124 -0.00001 0.00209 0.00084 -0.00283 0.00094 -0.00397 -0.00020 0.00028 0.00093 -0.00004 0.00062 -0.00030 -0.00008 0.00001 0.00023 0.00006 0.00000 -0.00060 -0.00066 -0.00001 -0.00010 -0.00023 -0.00033 -0.00006 -0.00005 0.00000 0.00001 0.00003 0.00002 0.00013 0.00012 3.44525 2.84073 2.58324 1.93090 2.66626 2.63023 2.71597 2.60034 2.55364 2.56065 2.59410 2.53962 2.92613 2.93020 2.93058 2.09125 2.08397 2.09128 2.08136 2.08834 2.08823 2.08837 2.08830 2.08144 2.72069 2.70405 2.70536 2.05843 2.67865 2.67772 2.66698 2.06390 2.66384 2.06365 2.67058 2.07018 2.67327 2.07026 2.06980 2.23200 2.02420 2.02698 1.93010 2.07688 2.27621 2.05411 1.84976 1.95240 1.84405 1.92244 1.92213 1.92050 1.92013 1.93272 1.94267 1.91382 1.94354 1.87989 1.90207 1.87967 1.92706 1.93441 1.91251 1.90156 1.89647 1.89105 1.93457 1.91257 1.92800 1.89073 1.90101 1.89614 2.09176 2.12196 2.06947 2.03566 2.41211 1.83541 2.23822 1.86462 2.18034 1.94488 2.06631 2.27200 2.10281 2.07318 2.10719 1.99945 2.00934 2.27439 2.07727 2.09354 2.11237 2.08281 2.08136 2.11902 2.11008 2.07720 2.09591 2.10546 2.08165 2.09607 2.08356 2.10012 2.09950 3.14010 -1.06954 1.06715 -0.00271 2.07084 -2.07566 0.00058 -3.14119 -3.13979 0.00162 0.00018 -3.14010 3.14050 -0.00027 -0.00261 3.13981 3.13509 -0.00562 -0.00489 3.13759 -3.14038 0.00138 3.14102 0.00033 -0.00001 3.14118 -3.14018 0.00045 3.14125 -0.00125 1.06442 -3.14045 -1.06187 -1.01041 1.06790 -3.13670 3.13870 -1.06617 1.01241 1.08386 -1.02489 -3.11104 3.11001 1.00126 -1.08489 -1.04657 3.12786 1.04171 1.02067 3.10657 -1.08812 -1.00508 1.08082 -3.11387 -3.13190 -1.04600 1.04249 3.13979 -0.00177 -0.00198 3.13965 -3.14132 0.00106 0.00025 -3.14055 3.14141 0.00028 -0.00015 -3.14128 -3.14020 0.00134 0.00049 -3.14115 3.14040 -0.00083 -0.00031 -3.14153 -0.00028 3.14130 3.14137 -0.00024 -0.00010 3.14156 3.14112 -0.00041 -0.00012 3.14157 3.14149 -0.00001 0.00031 -3.14137 -3.14135 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000045 0.009539 0.001840 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.615608e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 14 15 15 17 17 18 18 19 19 20 20 21 16 7 11 22 5 13 15 11 16 14 13 16 8 9 10 23 24 25 26 27 28 29 30 31 12 13 14 32 17 18 19 33 20 34 21 35 21 36 37 1.8232 1.5031 1.367 1.0218 1.4109 1.3919 1.4372 1.376 1.3513 1.3551 1.3727 1.3439 1.5485 1.5507 1.5509 1.1066 1.1027 1.1066 1.1014 1.1051 1.105 1.1051 1.105 1.1014 1.4398 1.431 1.4315 1.0892 1.4175 1.417 1.4113 1.0922 1.4096 1.092 1.4131 1.0955 1.4146 1.0955 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 7 11 5 5 13 11 3 13 2 2 2 8 8 9 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 2 2 4 11 11 13 3 3 6 5 5 12 3 3 17 1 1 4 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 22 22 13 15 15 16 14 16 8 9 10 9 10 10 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 12 12 13 14 14 6 12 12 12 32 32 17 18 18 4 6 6 19 33 33 20 34 34 21 35 35 21 36 36 20 37 37 127.8805 115.9834 116.1361 110.5822 119.0046 130.4131 117.6962 105.9891 111.869 105.6676 110.141 110.1302 110.0398 110.0176 110.7271 111.3078 109.6539 111.3544 107.709 108.9815 107.6987 110.4109 110.8336 109.5744 108.9546 108.6637 108.3482 110.841 109.5743 110.4644 108.3307 108.9239 108.6493 119.8497 121.5724 118.5778 116.6217 138.2145 105.1638 128.2379 106.8338 124.9282 111.4306 118.3772 130.192 120.4795 118.7909 120.7296 114.5622 115.1307 130.307 119.02 119.9462 121.0337 119.3362 119.2506 121.4133 120.8995 119.0154 120.0852 120.6352 119.27 120.0948 119.3796 120.3267 120.2937 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 11 11 22 22 22 7 7 22 22 13 15 5 5 15 15 5 5 13 13 16 16 11 11 3 3 16 16 13 13 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 2 2 4 4 11 11 14 14 11 11 13 13 3 3 18 18 3 3 17 17 15 15 33 33 15 15 34 34 17 17 35 35 18 18 36 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 7 7 11 11 11 11 5 5 13 13 13 13 15 15 15 15 11 11 16 16 14 14 13 13 16 16 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 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 9 10 8 9 10 4 12 4 12 14 14 6 12 6 12 17 18 17 18 2 12 1 6 12 32 3 12 1 4 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 14 13 14 3 6 3 6 5 32 5 32 19 33 19 33 20 34 20 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 179.9493 -61.2382 61.1688 -0.1057 118.7068 -118.8862 0.0068 -179.9437 -179.9381 0.1114 0.1681 -179.7517 179.8433 -0.0344 -0.2489 179.8735 179.8701 -0.0967 -0.0313 180.002 -179.8633 0.0887 180.075 -0.04 -0.2387 179.9263 -179.8693 -0.0121 179.884 -0.0005 60.9714 -179.9505 -60.856 -57.9083 61.1698 -179.7358 179.8267 -61.0951 57.9993 62.0795 -58.7462 -178.2699 178.1809 57.3553 -62.1684 -59.9749 179.1995 59.6758 58.5079 178.0145 -62.3195 -57.5741 61.9324 -178.4016 -179.4314 -59.9248 59.7412 179.8524 -0.075 -0.0987 179.9739 -180.0554 0.0618 -0.1055 -179.9883 180.1519 -0.0381 0.2191 -179.9708 -179.9359 0.0236 0.0302 -180.0103 179.9485 -0.0428 -0.0182 -180.0095 -0.0193 179.9833 180.0217 0.0243 -0.0052 180.0042 179.9859 -0.0047 -0.0036 180.0012 179.9938 -0.0014 0.016 -179.9887 -179.9935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6469999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74383 1.22402 0.97470 1.00924 1.09883 0.89380 1.80412 1.78287 1.80155 0.22653 0.22818 0.22752 0.94876 0.67788 0.90689 0.93238 0.52305 0.94539 1.15915 0.83109 0.81894 0.76357 0.95508 0.97264 1.17572 0.11080 0.15608 0.48603 1.15924 0.83091 0.83200 0.75176 0.99484 0.92372 1.13790 0.15628 0.07428 0.40384 1.15967 0.83037 0.87545 0.74360 1.09086 0.94144 0.91788 0.18670 -0.02659 0.32597 1.15996 0.83011 0.90484 0.80371 1.03623 0.91401 0.89826 0.07722 0.08578 0.29054 1.15969 0.83035 0.87824 0.75231 1.05252 0.97837 0.91353 0.10494 0.02425 0.30521 1.17447 0.81405 0.74449 0.43386 0.73119 0.88391 0.90763 0.01841 -0.04741 0.00047 1.17422 0.81423 0.72474 0.71380 0.91376 0.88425 0.92882 0.22889 0.17340 0.21942 1.17421 0.81428 0.72486 0.69711 0.93276 0.92496 0.87299 0.21572 0.22049 0.14446 1.17421 0.81428 0.72484 0.69717 0.93277 0.92230 0.87565 0.21577 0.21645 0.14849 1.17439 0.81401 0.77499 0.25256 0.90107 0.87642 0.77561 -0.01970 0.00259 0.17035 1.17418 0.81393 0.74034 0.48519 0.90545 0.90186 0.86131 -0.07299 -0.04739 0.26823 1.17429 0.81404 0.76396 0.29481 0.86022 0.88387 0.83592 0.04495 -0.02835 0.20007 1.17429 0.81410 0.75762 0.54406 0.86151 0.94833 0.81700 0.12361 0.14556 0.23654 1.17436 0.81406 0.76735 0.28941 0.79281 0.95831 0.83520 -0.09094 -0.16811 0.19789 1.17434 0.81424 0.77283 0.50165 0.89192 0.84366 0.82518 0.32580 -0.00715 0.23040 1.17432 0.81406 0.75216 0.54928 0.95214 0.92303 0.76635 0.06589 0.12819 0.22961 1.17433 0.81406 0.75135 0.54304 0.91916 0.94601 0.77141 0.05507 0.20074 0.23081 1.17438 0.81409 0.75524 0.52641 0.92144 0.94185 0.75843 -0.02374 0.12446 0.23919 1.17438 0.81411 0.75576 0.51522 0.93042 0.93112 0.76043 0.04324 0.03737 0.24083 1.17438 0.81414 0.75602 0.51938 0.94440 0.91536 0.76293 0.14407 -0.01929 0.23617 0.49793 0.18578 0.51408 0.26070 0.51134 0.25125 0.51408 0.26068 0.50588 0.21637 0.51429 0.27020 0.51402 0.27091 0.51428 0.27017 0.51402 0.27088 0.50587 0.21631 0.51761 0.22339 0.50561 0.18238 0.51096 0.20522 0.51794 0.24917 0.51838 0.24906 0.51910 0.24769 -2.9607 -3.4604 -0.0716 4.5547 -103.8392 -130.6766 -133.8962 11.2560 -0.1856 1.1924 18.9648 -7.8726 -11.0922 11.2560 -0.1856 1.1924 67.4863 -104.5727 -7.5399 25.1468 -49.9330 -5.6281 6.6312 -26.4621 -3.1568 5.9748 -8021.2301 -2175.7547 -323.5146 147.3725 -4.2818 148.8679 -28.5086 18.9249 -39.2458 -1792.7833 -1676.5474 -431.2961 16.5987 5.8950 29.6096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6469999999998 AuxInfo=1/0/N:8,9,10,21,19,20,17,18,14,15,12,11,13,16,7,1,5,4,6,2,3/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2/rA:37ClNNN2N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;s2;s7;s7;s7;s2s4;s11;s3s6s12;s5s12;s3;s1s4s6;s15;s15;s17;s18;s19s20;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.050102 0.000000 5.169408 4.716773 0.000000 2.682977 2.373660 4.114257 0.000000 6.234529 4.508126 1.410879 4.642131 0.000000 2.685388 4.233245 2.487375 2.445706 3.639973 0.000000 5.383319 1.503080 6.139329 2.974750 6.008193 5.271442 0.000000 6.927088 2.431929 7.084555 4.447970 6.670530 6.608983 1.548515 0.000000 5.135180 2.503792 6.630390 3.146806 6.666835 5.455232 1.550676 2.539326 0.000000 5.133455 2.503777 6.628362 3.145635 6.666797 5.451696 1.550858 2.539131 2.551863 0.000000 3.978686 1.366968 3.606719 1.375972 3.732770 2.866694 2.578962 3.771661 3.169460 3.168822 0.000000 4.516379 2.450039 2.266914 2.421109 2.302858 2.486260 3.884232 4.835993 4.498297 4.497155 1.439823 0.000000 3.932861 3.714109 1.391932 2.740169 2.304091 1.372717 5.021720 6.144058 5.433338 5.430501 2.442816 1.430998 0.000000 5.897330 3.229831 2.209110 3.833433 1.355105 3.605707 4.731881 5.320995 5.481986 5.481274 2.682563 1.431532 2.273486 0.000000 5.753289 6.130300 1.437236 5.269409 2.454113 3.173341 7.525106 8.514348 7.942214 7.938817 4.961615 3.683522 2.568461 3.564740 0.000000 1.823224 3.588920 3.599574 1.351290 4.505318 1.343888 4.325297 5.784089 4.387188 4.384246 2.334022 2.693629 2.250488 4.078173 4.480148 0.000000 5.219869 6.776260 2.478217 5.430642 3.754598 3.029471 8.046145 9.206845 8.315498 8.309784 5.479534 4.431365 3.062876 4.683436 1.417469 4.358592 0.000000 7.169655 7.089766 2.456667 6.538654 2.803803 4.569194 8.548820 9.382593 9.043889 9.041539 6.051305 4.665848 3.798739 4.135947 1.417000 5.851684 2.463696 0.000000 6.310552 8.185248 3.758902 6.803711 4.891457 4.372918 9.456087 10.614882 9.698892 9.692302 6.890744 5.822931 4.471167 5.959122 2.437563 5.671618 1.411254 2.826204 0.000000 7.985063 8.443803 3.745793 7.708990 4.213371 5.542582 9.882882 10.765562 10.323981 10.320377 7.349245 6.001671 4.999847 5.543225 2.439673 6.875614 2.831932 1.409590 2.441188 0.000000 7.623435 8.935151 4.261826 7.832907 5.086591 5.473177 10.297525 11.332785 10.626881 10.621325 7.719864 6.497336 5.280834 6.327988 2.824712 6.809873 2.457005 2.453596 1.413139 1.414583 0.000000 5.952499 1.021787 4.749141 3.273355 4.236381 4.788734 2.156159 2.437112 3.228217 3.229350 2.035486 2.589478 4.000908 2.884670 6.186333 4.368451 7.019601 6.972884 8.405904 8.366797 9.010547 0.000000 7.368652 2.694927 7.077398 4.832818 6.544705 6.833560 2.206309 1.106592 2.783810 3.514048 4.009514 4.899637 6.249066 5.206232 8.505086 6.120974 9.282110 9.286900 10.675585 10.678963 11.318563 2.447728 0.000000 7.437672 3.403816 8.110360 5.149386 7.753074 7.445741 2.182337 1.102738 2.783519 2.782586 4.680726 5.847647 7.103044 6.407920 9.530994 6.500647 10.157011 10.442106 11.568128 11.816172 12.338874 3.529203 1.784085 0.000000 7.368217 2.694650 7.075406 4.832463 6.543772 6.831431 2.206903 1.106600 3.514501 2.784932 4.008951 4.898343 6.246902 5.204785 8.502213 6.119600 9.278055 9.284479 10.670897 10.675729 11.314262 2.447947 1.801587 1.783973 0.000000 4.116381 2.776100 6.238861 2.486179 6.503804 4.735256 2.192922 3.501704 1.101387 2.799928 2.944643 4.274708 4.952743 5.451591 7.456480 3.576039 7.663849 8.654117 9.017203 9.864651 10.035801 3.675038 3.792553 3.798769 4.366627 0.000000 5.702461 2.757446 6.621197 3.659402 6.542768 5.717272 2.201060 2.772070 1.105065 3.518434 3.443569 4.564684 5.547608 5.372995 7.930264 4.811721 8.394211 8.944661 9.760862 10.233192 10.609202 3.239207 2.557426 3.117245 3.797493 1.795801 0.000000 5.769181 3.458074 7.710569 4.055600 7.751718 6.423537 2.184875 2.792117 1.104972 2.786142 4.202318 5.567725 6.487146 6.546707 9.014944 5.270741 9.341638 10.134599 10.718164 11.409030 11.682407 4.127880 3.142764 2.580837 3.808232 1.792464 1.791897 0.000000 5.696470 2.755646 6.614105 3.654422 6.539536 5.707654 2.201329 2.773663 3.518493 1.105083 3.439534 4.559513 5.539162 5.368905 7.920662 4.803501 8.380547 8.936965 9.745628 10.223217 10.595733 3.239886 3.798874 3.118743 2.560579 3.817371 4.372648 3.798393 0.000000 5.771063 3.458052 7.709639 4.056955 7.751788 6.422555 2.185058 2.789890 2.788236 1.105007 4.202816 5.567400 6.485992 6.545964 9.012972 5.270783 9.338124 10.133144 10.713827 11.406586 11.678619 4.127873 3.805953 2.577534 3.141039 3.144777 3.798893 2.565744 1.791742 0.000000 4.114875 2.778822 6.240325 2.487034 6.507614 4.733931 2.193793 3.502090 2.798921 1.101427 2.947189 4.277098 4.953012 5.454640 7.456363 3.574609 7.660738 8.655362 9.013131 9.864476 10.033215 3.678917 4.366837 3.797437 3.794834 2.595628 3.817839 3.139310 1.795504 1.792363 0.000000 6.803971 3.311207 3.235991 4.516460 2.103755 4.649025 4.740553 5.005265 5.610907 5.611196 3.210594 2.290912 3.345505 1.089236 4.513211 4.982723 5.712121 4.870449 6.941058 6.273035 7.190259 2.646833 4.777552 6.107886 4.776638 5.789531 5.413986 6.624807 5.412272 6.624271 5.793505 0.000000 4.173814 6.346931 2.707499 4.706305 4.110066 2.261597 7.495277 8.767303 7.671852 7.665054 4.995809 4.184888 2.753900 4.767286 2.178919 3.510517 1.092179 3.450104 2.184891 3.924072 3.450475 6.739526 8.916506 9.653913 8.912098 6.930263 7.835428 8.652025 7.820028 8.647931 6.925493 5.847794 0.000000 7.738211 6.911890 2.660541 6.736505 2.413963 5.064352 8.407115 9.077420 8.996403 8.995855 6.036084 4.599693 4.048993 3.756488 2.170865 6.251147 3.445197 1.092035 3.918079 2.187257 3.450587 6.640713 8.912855 10.163709 8.911518 8.735980 8.832333 10.091898 8.828008 10.091637 8.739285 4.287150 4.340485 0.000000 6.288969 8.814368 4.640231 7.202461 5.866760 4.762856 9.996955 11.243269 10.149414 10.141482 7.477522 6.545885 5.137628 6.847949 3.427406 5.965631 2.165974 3.921663 1.095472 3.436645 2.179233 9.133194 11.353472 12.148985 11.348121 9.380043 10.265483 11.124993 10.247978 11.119705 9.374156 7.867960 2.505769 5.013496 0.000000 9.064993 9.238748 4.621604 8.675909 4.840482 6.583044 10.707082 11.495887 11.193823 11.190880 8.218455 6.827592 5.942494 6.195304 3.430282 7.904984 3.927432 2.167280 3.436515 1.095509 2.180668 9.069406 11.359507 12.567184 11.356589 10.792624 11.054472 12.287821 11.045726 12.285729 10.793283 6.796599 5.019556 2.514501 4.346238 0.000000 8.491477 10.025670 5.357079 8.869530 6.153461 6.477436 11.379359 12.426355 11.685526 11.679378 8.800631 7.590524 6.358830 7.411963 3.919975 7.801496 3.448294 3.445359 2.181647 2.182596 1.095263 10.105699 12.410853 13.429466 12.406152 11.068065 11.666402 12.734847 11.651881 12.730537 11.064807 8.254899 4.355742 4.357927 2.515317 2.516394 0.000000 0.5542886 0.1491550 0.1207330 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= 237 237 237 237 237 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 13203 NPrTT= 66918 LenC2= 11139 LenP2D= 35232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.23D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 236 236 236 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1313.39598942371 -1313.44577831504 -0.049788891330 -1313.72800084059 -0.282222525552 -1313.70663196889 0.021368871703 -1313.77878559406 -0.072153625167 -1313.79017505248 -0.011389458423 -1313.79083996062 -0.000664908138 -1313.79095291700 -0.000112956385 -1313.79096136512 -0.000008448115 -1313.79097544752 -0.000014082405 -1313.79097827692 -0.000002829397 -1313.79097614865 0.000002128269 -1313.79097934184 -0.000003193192 -1313.79097940630 -0.000000064457 -1313.79097940807 -0.000000001771 -1313.79097940822 -0.000000000149 -1313.79097940819 0.000000000025 -1313.79097940825 -0.000000000056 -1313.79097941 18 1.308798741922e+03 -6.501590766201e+03 2.167503467289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209124 IEndB= 209124 NGot= 402653184 MDV= 402523451 LenX= 402523451 LenY= 402460510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16481114e+00 -1.36144204e+00 -2.81717021e-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 29 30 31 32 33 34 35 36 37 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004016980 0.039281325 0.000796965 -0.005417097 0.009097646 0.000148118 -0.007773094 0.015964659 0.000693878 0.003738426 -0.003722943 -0.000018002 0.011874725 -0.023237593 -0.000973951 0.000560853 -0.003308294 0.000145407 0.008015893 -0.009047428 -0.000090970 -0.004379738 0.000770486 -0.000009369 0.002925783 0.011845323 0.005374171 0.002956808 0.011981019 -0.004899348 0.001273593 0.006068357 0.000142615 0.012036788 0.000441644 -0.000006431 -0.011324151 0.003015547 0.000259031 -0.004376306 0.019460959 0.000242048 -0.013428181 -0.006878364 -0.000507783 0.003829917 -0.048109377 -0.001030366 -0.009072210 0.011167143 0.002170620 -0.006966605 -0.009862063 -0.000909563 0.002874065 0.008108370 0.000952630 0.006670974 -0.005819991 -0.001017836 0.011443969 0.002606859 -0.000097306 0.000544708 -0.001077709 -0.000009594 0.003129426 -0.003028267 0.006470341 -0.003153498 0.002966158 0.000047446 0.003122931 -0.002777157 -0.006580014 0.001355460 -0.001002192 -0.002396198 0.000880752 -0.006465500 0.004220985 -0.007748039 -0.000127449 -0.001479602 0.000899980 -0.006272027 -0.004467805 -0.007762105 -0.000181106 0.001451444 0.001326389 -0.001046260 0.002328552 0.002116710 -0.009293709 -0.000168913 -0.001268426 -0.003720270 -0.001043790 -0.002877464 0.000711717 0.000295312 0.000732379 0.003285413 0.000526878 0.002369446 -0.002950005 -0.000543180 0.004883919 0.001155080 -0.000016418 0.048109377 0.008343760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1313.79942362814 -1313.79955864011 -0.000135011966 -1313.79955901495 -0.000000374847 -1313.79961365735 -0.000054642392 -1313.79961503813 -0.000001380781 -1313.79961425965 0.000000778478 -1313.79961707772 -0.000002818066 -1313.79961726483 -0.000000187113 -1313.79961726645 -0.000000001624 -1313.79961726668 -0.000000000228 -1313.79961726666 0.000000000021 -1313.79961726672 -0.000000000056 -1313.79961727 12 1.308404058105e+03 -6.487326592535e+03 2.160558364523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209124 IEndB= 209124 NGot= 402653184 MDV= 402523451 LenX= 402523451 LenY= 402460510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698862 -14.096260 -14.048403 -14.045761 -14.020016 -14.015305 -10.023939 -10.016118 -9.995025 -9.970486 -9.958080 -9.951821 -9.937953 -9.908890 -9.907845 -9.907581 -9.906681 -9.906204 -9.903819 -9.888234 -9.888215 -9.177920 -7.003844 -6.990389 -6.989038 -0.986883 -0.936505 -0.891585 -0.830935 -0.808413 -0.779983 -0.761543 -0.742752 -0.720664 -0.678660 -0.676747 -0.642496 -0.626138 -0.623606 -0.600772 -0.584899 -0.556135 -0.541674 -0.539630 -0.510648 -0.485862 -0.473447 -0.460041 -0.439875 -0.438840 -0.427496 -0.415113 -0.413146 -0.400277 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0.551289 0.559810 0.567984 0.571714 0.579949 0.598809 0.601895 0.619053 0.621329 0.636934 0.639329 0.645677 0.665884 0.677794 0.691324 0.708264 0.723440 0.725155 0.739236 0.744745 0.761573 0.792598 0.812734 0.821700 0.833137 0.878756 0.892570 0.906155 0.913519 0.945426 0.946885 0.953793 0.960318 0.978474 0.991033 0.994557 1.011259 1.018567 1.029749 1.058865 1.059950 1.077639 1.096315 1.118033 1.128377 1.138046 1.153535 1.160678 1.178057 1.182933 1.192787 1.218004 1.237577 1.248259 1.250764 1.284297 1.315573 1.398429 1.415295 1.439097 1.478487 1.505899 1.519225 1.563350 5.880754 5.907492 5.912382 8.846277 22.284773 22.350227 22.444143 22.501989 22.553897 22.559123 22.573504 22.600592 22.622261 22.622890 22.634147 22.642081 22.682615 22.721080 22.773431 31.459862 31.493418 31.504539 31.532877 31.555809 217.752219 137.016789 22.044793 22.045069 22.047932 22.045020 22.044766 15.957042 15.956116 15.953172 15.962648 15.956256 15.953261 15.950837 15.955819 15.955746 15.955624 15.954345 15.956117 15.954100 15.955797 15.956149 21.398035 20.478598 20.496944 20.498359 1.879459 1.865504 1.912569 2.060123 1.776454 2.346225 1.681125 1.919076 2.019368 1.662672 1.698721 1.390276 1.338959 1.785448 1.892019 1.568008 1.691625 1.559952 1.605238 1.431025 1.677215 1.660571 1.396244 1.322088 1.153470 1.418771 1.399622 1.058904 1.836484 1.185421 1.228449 1.458719 1.456228 1.210951 1.177879 1.138145 1.266592 1.141762 1.068061 1.105521 1.433348 1.256520 1.357225 1.323282 1.800678 2.072488 1.343423 2.326126 2.016738 2.026322 1.142810 2.027730 1.611966 1.569099 1.862240 1.797024 1.436528 1.737285 2.980687 1.908452 1.319537 1.248020 2.415880 2.099151 1.527565 1.228144 1.579658 1.809593 1.277205 1.236099 1.185633 1.166257 1.340367 1.397588 1.159005 1.255542 1.310309 1.620444 0.913473 1.602333 1.315590 1.369513 1.776217 1.764726 1.165166 1.894227 1.935982 1.234849 1.391610 1.386157 1.455149 1.739640 1.253193 1.560203 1.292215 1.344925 1.886953 1.247769 1.637289 1.671999 1.801493 1.257540 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57.401505 57.383353 57.398808 57.392962 57.386387 57.396543 57.394058 57.382034 80.086744 80.053298 80.070055 80.072555 80.069456 561.962542 1.308404058105D+03 PT3290.500S 2017-11-30T22:22:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.050451 -0.429099 -0.264773 -0.045343 -0.000664 0.000576 0.338930 -0.775521 -0.721838 -0.721923 0.277706 -0.030118 0.156216 -0.422610 0.429645 -0.372867 -0.355039 -0.405982 -0.231764 -0.202892 -0.247555 0.316289 0.225223 0.237415 0.225243 0.277752 0.215512 0.215067 0.215557 0.215102 0.277819 0.259004 0.312012 0.283819 0.232881 0.232562 0.233205 0.00000 -14.01531 -10.02394 -10.01612 -9.99502 -9.97049 -9.95808 -9.95182 -9.93795 -9.90889 -9.90785 -9.90758 -9.90668 -9.90620 -9.90382 -9.88823 -9.88822 -9.17792 -7.00384 -6.99039 -6.98904 -0.98688 -0.93651 -0.89159 -0.83094 -0.80841 -0.77998 -0.76154 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63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69886 -14.09626 -14.04840 -14.04576 -14.02002 -14.01531 -10.02394 -10.01612 -9.99502 -9.97049 -9.95808 -9.95182 -9.93795 -9.90889 -9.90785 -9.90758 -9.90668 -9.90620 -9.90382 -9.88823 -9.88822 -9.17792 -7.00384 -6.99039 -6.98904 -0.98688 -0.93651 -0.89159 -0.83094 -0.80841 -0.77998 -0.76154 -0.74275 -0.72066 -0.67866 -0.67675 -0.64250 -0.62614 -0.62361 -0.60077 -0.58490 -0.55613 -0.54167 -0.53963 -0.51065 -0.48586 -0.47345 -0.46004 -0.43987 -0.43884 -0.42750 -0.41511 -0.41315 -0.40028 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74385 1.22399 0.97495 1.00963 1.09672 0.90554 1.80376 1.78185 1.80163 0.22699 0.22891 0.22787 0.93910 0.65663 0.90376 0.95345 0.56941 0.96672 1.15915 0.83108 0.82000 0.75787 0.95836 0.97624 1.17187 0.09839 0.16178 0.48045 1.15925 0.83090 0.83199 0.75414 0.99709 0.92322 1.13423 0.15125 0.08327 0.40306 1.15962 0.83040 0.87460 0.73152 1.09810 0.94607 0.92303 0.17085 -0.03929 0.32209 1.16008 0.82999 0.91299 0.82148 1.02986 0.88693 0.89908 0.08237 0.08686 0.29548 1.15967 0.83035 0.87945 0.74832 1.05930 0.97550 0.91837 0.09287 0.01371 0.30100 1.17449 0.81406 0.74185 0.44896 0.73071 0.88075 0.90076 0.02449 -0.03494 0.01663 1.17425 0.81424 0.72377 0.71961 0.91180 0.87718 0.92202 0.22708 0.16966 0.21500 1.17424 0.81429 0.72442 0.70342 0.92844 0.92160 0.86244 0.21310 0.21269 0.13892 1.17424 0.81429 0.72440 0.70343 0.92812 0.91480 0.86940 0.21287 0.20378 0.14834 1.17439 0.81400 0.77557 0.25037 0.90004 0.87626 0.77705 -0.00659 0.00897 0.17027 1.17416 0.81393 0.74062 0.47335 0.90406 0.90167 0.86776 -0.07178 -0.05350 0.26475 1.17427 0.81403 0.76507 0.27804 0.86731 0.88607 0.83941 0.04820 -0.04012 0.19753 1.17431 0.81409 0.75831 0.55512 0.85799 0.94881 0.81068 0.11398 0.15085 0.23598 1.17437 0.81408 0.76615 0.30574 0.79376 0.95685 0.82889 -0.09088 -0.17145 0.21029 1.17439 0.81424 0.76470 0.54657 0.89512 0.81778 0.81541 0.32397 -0.00647 0.22222 1.17435 0.81407 0.75231 0.55916 0.94863 0.92031 0.75946 0.06440 0.12507 0.23472 1.17435 0.81407 0.75126 0.55362 0.91357 0.94617 0.76528 0.04766 0.19919 0.23533 1.17441 0.81412 0.75499 0.53831 0.91379 0.94000 0.75058 -0.02094 0.11710 0.24566 1.17441 0.81414 0.75524 0.52855 0.92383 0.92797 0.75257 0.04700 0.03251 0.24757 1.17441 0.81417 0.75556 0.53232 0.93821 0.90993 0.75630 0.13907 -0.02072 0.24616 0.49724 0.18353 0.50987 0.27052 0.50933 0.25501 0.50985 0.27041 0.50627 0.21742 0.51055 0.28220 0.51018 0.27998 0.51053 0.28205 0.51018 0.28002 0.50626 0.21749 0.51289 0.22705 0.50658 0.17709 0.51067 0.20394 0.51545 0.25541 0.51578 0.25586 0.51568 0.25483 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.014791 -0.415193 -0.268416 -0.017000 -0.005128 0.021449 0.302227 -0.754614 -0.693563 -0.693672 0.259675 -0.015020 0.170192 -0.420126 0.412206 -0.367941 -0.352469 -0.400492 -0.228013 -0.203792 -0.245402 0.319231 0.219610 0.235657 0.219748 0.276306 0.207253 0.209840 0.207421 0.209802 0.276248 0.260055 0.316328 0.285391 0.229140 0.228366 0.229487 0.00000 -1.24999855e+00 -1.58314099e+00 -7.69900888e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1772 -4.0239 -0.1957 5.1308 -103.7215 -132.5114 -134.6256 11.8380 0.3815 -0.0542 19.8980 -8.8919 -11.0061 11.8380 0.3815 -0.0542 60.3157 -114.9991 -10.9489 28.5387 -49.5850 -4.6705 5.1640 -27.7576 -5.3554 1.3195 -8029.9949 -2241.5617 -325.6768 146.7024 20.9209 159.0697 -47.7999 26.5685 -50.7982 -1810.2586 -1695.6030 -441.6590 -7.7442 10.8824 33.8899 0 -1313.7996173 5.695E-9 8.853E-5 14.7936846,-6.6109012,-8.1827834,8.8012477,0.2836463,-0.0403208 C01 [X(C15H16Cl1N5)] -1.2499985 -1.583141 -0.0769901 @ -0.000003712 -0.000066663 -0.000065542 0.000063904 -0.000012384 0.000024928 -0.000047549 -0.000063567 0.000095900 -0.000017674 -0.000007729 -0.000019528 0.000080913 -0.000034255 -0.000467678 0.000032407 -0.000116571 -0.000082426 -0.000085433 0.000051054 0.000023238 -0.000018708 0.000022615 0.000013863 0.000037549 0.000051088 -0.000013554 0.000051225 0.000034287 0.000014360 0.000087731 -0.000054951 -0.000184462 0.000037689 0.000158450 -0.000263081 -0.000175454 0.000044234 0.000185385 0.000117256 0.000016283 0.000470386 -0.000031597 -0.000026205 0.000056579 0.000007193 0.000164771 0.000201876 -0.000047847 0.000072441 -0.000053035 -0.000075938 -0.000037949 0.000031938 0.000006183 0.000039575 -0.000004977 0.000037778 -0.000026263 -0.000006387 0.000052170 0.000009535 0.000003628 -0.000019955 -0.000014050 0.000014571 0.000028135 -0.000027513 0.000047117 -0.000025226 0.000009544 -0.000002485 0.000021181 -0.000028285 -0.000051826 -0.000000623 -0.000016298 -0.000003199 0.000003436 -0.000044964 0.000036367 -0.000071011 -0.000005482 -0.000002395 0.000004113 -0.000043125 -0.000042618 -0.000068578 0.000001394 -0.000002714 -0.000001998 -0.000010519 0.000003280 -0.000012161 -0.000029233 0.000027650 0.000006889 -0.000020635 0.000019166 -0.000013292 -0.000002834 -0.000003614 -0.000003231 0.000026020 -0.000002360 0.000013814 -0.000019068 0.000002928 0.000030423 0.000007253 -0.000001279 285.6469999999998 AuxInfo=1/0/N:8,9,10,21,19,20,17,18,14,15,12,11,13,16,7,1,5,4,6,2,3/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2/rA:37ClNNN2N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;s2;s7;s7;s7;s2s4;s11;s3s6s12;s5s12;s3;s1s4s6;s15;s15;s17;s18;s19s20;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000222263 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H16ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.6469999999998 0 1 AuxInfo=1/0/N:8,9,10,21,19,20,17,18,14,15,12,11,13,16,7,1,5,4,6,2,3/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2/rA:37ClNNN2N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;s2;s7;s7;s7;s2s4;s11;s3s6s12;s5s12;s3;s1s4s6;s15;s15;s17;s18;s19s20;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23959.inp" -scrdir="/scratch/" chk=000222263-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 000222263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000473 0.000090 0.022654 0.005762 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.379500e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1704.5645581902 250 580 250 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6469999999998 AuxInfo=1/0/N:8,9,10,21,19,20,17,18,14,15,12,11,13,16,7,1,5,4,6,2,3/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2/rA:37ClNNN2N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;s2;s7;s7;s7;s2s4;s11;s3s6s12;s5s12;s3;s1s4s6;s15;s15;s17;s18;s19s20;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.050102 0.000000 5.169409 4.716773 0.000000 2.682976 2.373660 4.114257 0.000000 6.234528 4.508127 1.410878 4.642131 0.000000 2.685389 4.233246 2.487375 2.445706 3.639973 0.000000 5.383318 1.503079 6.139329 2.974750 6.008193 5.271442 0.000000 6.927087 2.431929 7.084554 4.447970 6.670531 6.608983 1.548516 0.000000 5.135180 2.503792 6.630390 3.146806 6.666835 5.455233 1.550675 2.539326 0.000000 5.133454 2.503777 6.628361 3.145635 6.666797 5.451696 1.550857 2.539130 2.551863 0.000000 3.978686 1.366968 3.606719 1.375972 3.732771 2.866694 2.578961 3.771660 3.169461 3.168822 0.000000 4.516378 2.450039 2.266914 2.421109 2.302858 2.486260 3.884232 4.835993 4.498298 4.497155 1.439823 0.000000 3.932861 3.714109 1.391933 2.740169 2.304092 1.372717 5.021720 6.144057 5.433338 5.430500 2.442816 1.430998 0.000000 5.897330 3.229830 2.209110 3.833434 1.355106 3.605708 4.731880 5.320994 5.481986 5.481273 2.682564 1.431532 2.273487 0.000000 5.753289 6.130300 1.437236 5.269409 2.454113 3.173341 7.525105 8.514348 7.942214 7.938817 4.961615 3.683522 2.568461 3.564740 0.000000 1.823224 3.588920 3.599574 1.351290 4.505318 1.343888 4.325296 5.784089 4.387188 4.384246 2.334022 2.693628 2.250487 4.078173 4.480148 0.000000 5.219869 6.776260 2.478217 5.430642 3.754597 3.029470 8.046145 9.206845 8.315498 8.309784 5.479534 4.431365 3.062876 4.683436 1.417469 4.358592 0.000000 7.169655 7.089766 2.456668 6.538655 2.803803 4.569194 8.548820 9.382594 9.043890 9.041539 6.051306 4.665848 3.798740 4.135947 1.417001 5.851685 2.463696 0.000000 6.310553 8.185248 3.758903 6.803712 4.891457 4.372918 9.456087 10.614882 9.698893 9.692302 6.890744 5.822932 4.471168 5.959123 2.437563 5.671619 1.411254 2.826205 0.000000 7.985063 8.443803 3.745794 7.708990 4.213370 5.542581 9.882881 10.765562 10.323982 10.320377 7.349245 6.001671 4.999847 5.543226 2.439673 6.875614 2.831931 1.409589 2.441188 0.000000 7.623436 8.935152 4.261827 7.832908 5.086590 5.473177 10.297525 11.332785 10.626882 10.621326 7.719865 6.497336 5.280835 6.327988 2.824712 6.809874 2.457005 2.453596 1.413139 1.414583 0.000000 5.952499 1.021787 4.749141 3.273356 4.236382 4.788734 2.156159 2.437111 3.228217 3.229350 2.035486 2.589478 4.000908 2.884670 6.186333 4.368452 7.019601 6.972885 8.405905 8.366798 9.010547 0.000000 7.368651 2.694927 7.077398 4.832818 6.544706 6.833560 2.206309 1.106593 2.783810 3.514048 4.009514 4.899637 6.249066 5.206232 8.505086 6.120974 9.282110 9.286900 10.675585 10.678964 11.318563 2.447728 0.000000 7.437671 3.403816 8.110360 5.149386 7.753075 7.445742 2.182338 1.102739 2.783520 2.782586 4.680726 5.847648 7.103044 6.407920 9.530994 6.500648 10.157011 10.442107 11.568129 11.816172 12.338875 3.529204 1.784085 0.000000 7.368216 2.694649 7.075406 4.832463 6.543773 6.831431 2.206903 1.106599 3.514501 2.784932 4.008951 4.898343 6.246902 5.204784 8.502213 6.119600 9.278054 9.284479 10.670898 10.675729 11.314262 2.447947 1.801587 1.783972 0.000000 4.116380 2.776101 6.238861 2.486179 6.503805 4.735256 2.192921 3.501704 1.101388 2.799927 2.944643 4.274708 4.952742 5.451591 7.456480 3.576039 7.663849 8.654118 9.017203 9.864651 10.035801 3.675038 3.792553 3.798770 4.366627 0.000000 5.702460 2.757446 6.621196 3.659401 6.542768 5.717272 2.201059 2.772070 1.105065 3.518433 3.443568 4.564683 5.547607 5.372995 7.930264 4.811720 8.394211 8.944661 9.760862 10.233191 10.609202 3.239207 2.557426 3.117245 3.797492 1.795801 0.000000 5.769180 3.458074 7.710569 4.055600 7.751718 6.423538 2.184875 2.792117 1.104972 2.786142 4.202318 5.567725 6.487145 6.546707 9.014943 5.270741 9.341638 10.134599 10.718164 11.409030 11.682407 4.127880 3.142764 2.580837 3.808231 1.792464 1.791896 0.000000 5.696469 2.755646 6.614104 3.654421 6.539536 5.707654 2.201329 2.773663 3.518493 1.105084 3.439533 4.559513 5.539162 5.368905 7.920661 4.803500 8.380547 8.936965 9.745628 10.223217 10.595733 3.239886 3.798874 3.118744 2.560579 3.817371 4.372648 3.798393 0.000000 5.771062 3.458052 7.709639 4.056955 7.751788 6.422555 2.185058 2.789889 2.788235 1.105007 4.202816 5.567400 6.485991 6.545963 9.012972 5.270782 9.338124 10.133144 10.713827 11.406586 11.678619 4.127873 3.805953 2.577534 3.141039 3.144776 3.798892 2.565744 1.791742 0.000000 4.114874 2.778821 6.240325 2.487033 6.507613 4.733931 2.193793 3.502090 2.798921 1.101427 2.947189 4.277098 4.953012 5.454639 7.456363 3.574609 7.660738 8.655362 9.013131 9.864476 10.033215 3.678916 4.366837 3.797437 3.794834 2.595628 3.817839 3.139310 1.795504 1.792363 0.000000 6.803971 3.311207 3.235990 4.516460 2.103755 4.649025 4.740553 5.005266 5.610908 5.611196 3.210595 2.290913 3.345505 1.089236 4.513211 4.982723 5.712121 4.870449 6.941058 6.273034 7.190259 2.646833 4.777553 6.107887 4.776638 5.789531 5.413987 6.624808 5.412272 6.624271 5.793505 0.000000 4.173814 6.346930 2.707499 4.706305 4.110065 2.261596 7.495276 8.767302 7.671852 7.665054 4.995809 4.184887 2.753900 4.767286 2.178918 3.510517 1.092179 3.450104 2.184892 3.924071 3.450476 6.739526 8.916506 9.653913 8.912098 6.930262 7.835427 8.652025 7.820028 8.647930 6.925493 5.847793 0.000000 7.738211 6.911890 2.660541 6.736505 2.413963 5.064352 8.407114 9.077420 8.996403 8.995854 6.036084 4.599693 4.048993 3.756489 2.170865 6.251147 3.445197 1.092035 3.918080 2.187258 3.450587 6.640713 8.912855 10.163709 8.911518 8.735980 8.832332 10.091898 8.828008 10.091637 8.739285 4.287149 4.340485 0.000000 6.288969 8.814368 4.640231 7.202461 5.866760 4.762856 9.996954 11.243268 10.149414 10.141482 7.477522 6.545885 5.137628 6.847949 3.427406 5.965630 2.165974 3.921663 1.095472 3.436645 2.179234 9.133194 11.353472 12.148985 11.348121 9.380042 10.265483 11.124993 10.247977 11.119704 9.374156 7.867960 2.505769 5.013496 0.000000 9.064993 9.238748 4.621605 8.675910 4.840482 6.583044 10.707082 11.495888 11.193824 11.190881 8.218456 6.827592 5.942494 6.195305 3.430283 7.904984 3.927432 2.167280 3.436515 1.095510 2.180667 9.069406 11.359507 12.567185 11.356590 10.792624 11.054473 12.287821 11.045726 12.285729 10.793283 6.796599 5.019556 2.514502 4.346238 0.000000 8.491477 10.025670 5.357079 8.869530 6.153460 6.477436 11.379359 12.426354 11.685526 11.679377 8.800631 7.590523 6.358831 7.411964 3.919975 7.801496 3.448294 3.445359 2.181647 2.182595 1.095263 10.105699 12.410853 13.429466 12.406151 11.068064 11.666401 12.734847 11.651881 12.730536 11.064807 8.254898 4.355743 4.357926 2.515317 2.516393 0.000000 C15H16ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6469999999998 AuxInfo=1/0/N:8,9,10,21,19,20,17,18,14,15,12,11,13,16,7,1,5,4,6,2,3/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2/rA:37ClNNN2N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;s2;s7;s7;s7;s2s4;s11;s3s6s12;s5s12;s3;s1s4s6;s15;s15;s17;s18;s19s20;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5542887 0.1491550 0.1207330 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= 13203 NPrTT= 66918 LenC2= 11139 LenP2D= 35232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.23D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 235 236 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1313.42363139989 -1313.46599492729 -0.042363527396 -1313.73901228000 -0.273017352714 -1313.71788174687 0.021130533125 -1313.78773163259 -0.069849885720 -1313.79880232052 -0.011070687928 -1313.79946987553 -0.000667555009 -1313.79958073095 -0.000110855420 -1313.79958896098 -0.000008230029 -1313.79963203761 -0.000043076631 -1313.79963441839 -0.000002380780 -1313.79963251381 0.000001904580 -1313.79963587816 -0.000003364347 -1313.79963593046 -0.000000052301 -1313.79963593239 -0.000000001933 -1313.79963593258 -0.000000000190 -1313.79963593259 -0.000000000012 -1313.79963593260 0.000000000000 -1313.79963593 18 1.308403984144e+03 -6.487326400886e+03 2.160558222620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209536 IEndB= 209536 NGot= 402653184 MDV= 402523039 LenX= 402523039 LenY= 402460098 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 7.57D+02 1.76D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.77D+02 3.43D+00. 111 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 1.13D+00 1.67D-01. 111 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 9.48D-04 4.05D-03. 82 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 3.54D-07 5.61D-05. 18 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 3.93D-11 5.67D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 4.46D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 546 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.425 -1.058 227.486 -0.049 0.135 101.644 580.409 2.188 485.090 -0.019 0.462 155.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4006.100S 2017-11-30T22:39:02.000+01:00 -100.69887 -14.09626 -14.04841 -14.04576 -14.02001 -14.01530 -10.02394 -10.01612 -9.99503 -9.97049 -9.95808 -9.95182 -9.93796 -9.90889 -9.90784 -9.90758 -9.90668 -9.90621 -9.90382 -9.88823 -9.88822 -9.17792 -7.00385 -6.99039 -6.98904 -0.98688 -0.93650 -0.89159 -0.83093 -0.80841 -0.77998 -0.76155 -0.74275 -0.72066 -0.67866 -0.67675 -0.64250 -0.62614 -0.62361 -0.60077 -0.58490 -0.55614 -0.54167 -0.53963 -0.51065 -0.48586 -0.47345 -0.46004 -0.43988 -0.43884 -0.42750 -0.41511 -0.41314 -0.40028 -0.39371 -0.39304 -0.38934 -0.38637 -0.37389 -0.36079 -0.35697 -0.34156 -0.33613 -0.33094 -0.32665 -0.32183 -0.30718 -0.30679 -0.30593 -0.28533 -0.27344 -0.27206 -0.26736 -0.25310 -0.24790 -0.22774 -0.22070 -0.21599 -0.20331 -0.08578 -0.06198 -0.04066 -0.02957 -0.01306 -0.00226 0.03033 0.07208 0.08223 0.08304 0.09116 0.09839 0.10601 0.10688 0.11189 0.11437 0.11760 0.13298 0.13935 0.14103 0.15103 0.15113 0.15368 0.16218 0.16330 0.16659 0.16918 0.17708 0.18470 0.19611 0.19832 0.21248 0.21414 0.22020 0.22937 0.23343 0.23373 0.23988 0.24446 0.25312 0.26828 0.26960 0.27455 0.27785 0.27837 0.28673 0.29231 0.29379 0.30139 0.30868 0.31090 0.32202 0.33331 0.33410 0.34204 0.35584 0.35928 0.35954 0.36119 0.36840 0.37395 0.37570 0.38248 0.38690 0.38809 0.39003 0.39389 0.39754 0.40592 0.41184 0.42739 0.43421 0.43714 0.44026 0.45954 0.47304 0.47370 0.47939 0.48261 0.48642 0.52969 0.53421 0.55129 0.55981 0.56800 0.57171 0.57995 0.59881 0.60190 0.61906 0.62133 0.63694 0.63932 0.64568 0.66590 0.67779 0.69133 0.70826 0.72345 0.72519 0.73922 0.74476 0.76158 0.79259 0.81274 0.82171 0.83314 0.87875 0.89257 0.90616 0.91352 0.94541 0.94689 0.95379 0.96032 0.97846 0.99103 0.99456 1.01126 1.01857 1.02974 1.05887 1.05995 1.07765 1.09631 1.11803 1.12838 1.13804 1.15352 1.16068 1.17806 1.18293 1.19279 1.21801 1.23758 1.24826 1.25075 1.28429 1.31556 1.39842 1.41529 1.43910 1.47848 1.50589 1.51922 1.56334 5.88074 5.90750 5.91239 8.84628 22.28477 22.35022 22.44415 22.50199 22.55389 22.55912 22.57350 22.60059 22.62226 22.62289 22.63414 22.64208 22.68261 22.72107 22.77343 31.45986 31.49342 31.50454 31.53288 31.55581 217.75222 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.014771 -0.415171 -0.268367 -0.016965 -0.005116 0.021465 0.302226 -0.754603 -0.693512 -0.693668 0.259615 -0.015016 0.170128 -0.420128 0.412148 -0.367982 -0.352470 -0.400488 -0.228015 -0.203793 -0.245389 0.319246 0.219606 0.235638 0.219723 0.276304 0.207258 0.209847 0.207414 0.209783 0.276245 0.260064 0.316338 0.285401 0.229152 0.228368 0.229485 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl N N N N N C C C C C C C C C C C C C C C -0.014771 -0.095924 -0.268367 -0.016965 -0.005116 0.021465 0.302226 -0.079636 -0.000103 -0.000225 0.259615 -0.015016 0.170128 -0.160064 0.412148 -0.367982 -0.036132 -0.115087 0.001137 0.024575 -0.015904 0.00000 1.21757207e+00 -1.61006706e+00 5.04685860e-03 3.40424910e+02 -1.05811896e+00 2.27486367e+02 -4.91397370e-02 1.34855388e-01 1.01643786e+02 -2.6830 -0.0008 0.0013 0.0015 1.9882 4.4055 31.4408 41.1009 54.5398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2738 40.9741 54.5259 78.7562 83.3550 111.4723 111.8401 174.6099 196.2578 196.9060 216.7147 220.7774 251.5552 270.0529 276.5225 277.3973 338.9166 339.5631 356.7275 360.0726 381.7316 407.3237 410.8873 452.3595 466.3596 501.5578 516.1124 540.2399 597.5539 615.9357 628.6530 659.0254 670.4759 674.4934 702.2659 730.4418 748.7127 771.8928 772.9639 780.7988 828.5302 861.0274 889.5930 899.9750 916.4165 925.0335 942.7404 957.5565 972.4755 987.7331 993.1361 1006.8057 1022.5789 1033.1993 1037.0073 1039.7741 1077.7554 1097.1158 1129.4999 1172.2661 1191.0753 1213.9750 1223.4113 1234.5938 1244.1624 1271.1597 1309.9021 1328.4121 1368.3385 1377.4877 1378.5582 1382.6372 1392.4128 1403.2068 1407.6453 1426.3423 1451.5319 1453.4122 1466.5454 1469.2082 1474.0140 1487.0838 1491.0544 1497.3473 1504.3814 1532.6088 1587.1149 1598.1114 1614.0544 2975.8959 2986.1810 2990.0831 3067.2920 3079.9665 3084.1119 3099.3913 3109.6482 3112.7505 3131.3666 3143.5862 3162.1418 3177.9007 3188.1181 3208.5059 3546.3948 4.7744 3.8546 3.2134 4.6041 4.6607 8.1580 7.2542 4.0823 1.1210 4.5827 5.2347 3.2438 1.2946 1.0571 6.4083 2.6114 2.5220 5.1440 5.4356 7.5828 3.4897 5.2238 2.9678 2.3973 2.7058 1.4881 2.6993 6.8771 7.0243 6.5612 7.2350 9.3840 10.4302 7.3986 2.0913 8.0490 5.4408 5.8665 1.6864 3.6044 1.6440 1.2454 3.5523 5.8499 1.6867 1.6391 1.4040 1.2041 6.2807 6.2254 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