Gaussian 09 GINC-KIMIK2027 CBGUSER 000206232 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.11239999999998 0 1 AuxInfo=1/0/N:7,8,5,6,9,10,12,11,4,3,1,2/E:(1,2)(3,4)/CRV:7.3,8.3,9.2,10.2/rA:26NNN2N2CCCCCCC3C3HHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s6s7;s1;s2s9;s2s4;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6816.inp" -scrdir="/scratch/" chk=000206232.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206232 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 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 5 6 9 3 10 11 12 11 12 7 13 14 8 15 16 8 17 18 19 20 10 21 22 23 24 25 26 1.5023 1.5017 1.4959 1.3615 1.4763 1.4095 1.3668 1.354 1.4014 1.5447 1.1114 1.1047 1.5443 1.1042 1.1119 1.5396 1.102 1.1027 1.1026 1.1019 1.5456 1.1113 1.1117 1.1164 1.1147 1.0782 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 3 3 10 2 11 1 1 1 7 7 13 1 1 1 8 8 15 5 5 5 8 8 17 6 6 6 7 7 19 1 1 1 10 10 21 2 2 2 9 9 23 2 2 4 3 3 4 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 6 9 9 10 11 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 4 25 25 4 26 26 105.0724 112.3181 112.3106 121.7048 109.5931 128.6381 104.851 104.8888 108.2088 106.3985 112.2474 110.7376 112.1109 107.0005 108.1917 112.3328 106.249 112.3133 110.7163 106.8803 105.9148 111.0563 111.1227 111.4844 111.0124 106.3374 105.8263 111.1447 111.1114 110.9846 111.499 106.3634 106.4199 110.0879 113.9825 109.8437 110.2959 106.2173 110.3959 109.3925 109.2723 110.4794 110.5011 106.7198 108.5408 124.7653 126.6901 112.1228 124.7703 123.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 10 11 3 3 3 11 11 11 3 3 10 10 2 2 12 12 11 11 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 3 3 10 10 10 10 10 10 11 11 11 11 12 12 11 11 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 13 14 7 13 14 8 15 16 8 15 16 10 21 22 10 21 22 12 12 9 23 24 9 23 24 4 25 4 25 4 26 2 25 3 26 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 6 19 20 6 19 20 6 19 20 2 23 24 2 23 24 2 23 24 25.3245 -93.7121 149.5653 -97.0559 143.9076 27.185 -25.7346 -150.2795 93.1877 96.6506 -27.8943 -144.4271 -88.5751 152.4398 33.2201 153.242 34.2568 -84.9628 177.9008 0.574 -89.2519 32.5244 149.0234 87.5233 -150.7003 -34.2014 -0.5923 -179.9224 -177.6804 2.9894 -0.3712 179.4379 0.3391 179.6529 0.017 -179.7958 -15.295 -136.4845 105.3603 100.958 -20.2315 -138.3867 -139.6175 99.1931 -18.9622 16.3352 -104.2442 137.5184 140.8917 20.3123 -97.9252 -99.7162 139.7044 21.467 -0.6145 120.0691 -121.5467 120.2982 -119.0182 -0.634 -121.3414 -0.6579 117.7264 -175.3759 63.4922 -54.3806 -56.2311 -177.363 64.7642 60.5146 -60.6173 -178.4901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 25494 LenC2= 4680 LenP2D= 16116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.71D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00242 0.00328 0.00427 0.00449 0.01147 0.01810 0.01900 0.02068 0.02232 0.03660 0.04152 0.04301 0.04342 0.04572 0.04993 0.05233 0.05390 0.05453 0.05682 0.05767 0.06077 0.06201 0.06495 0.06871 0.07010 0.08262 0.08507 0.08749 0.09042 0.09406 0.09609 0.11429 0.12325 0.12720 0.14024 0.15442 0.15737 0.18510 0.20704 0.21283 0.22246 0.22734 0.23611 0.25764 0.26579 0.27886 0.28318 0.30684 0.30862 0.31420 0.32012 0.32102 0.32414 0.32425 0.32465 0.32824 0.33196 0.33362 0.33391 0.33410 0.33463 0.34454 0.34483 0.36033 0.36200 0.36826 0.40208 0.43110 0.47537 0.49712 0.58388 RFO step: Lambda=-2.88276402D-07. 1 2 3 0.00203991 0.00000288 0.00000000 0.00000252 0.00000110 0.00000110 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 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 2.82631 2.81767 2.80444 2.64823 2.77669 2.60677 2.57787 2.56330 2.62955 2.97097 2.09022 2.08566 2.95749 2.08458 2.09246 2.95698 2.08646 2.08612 2.08796 2.08638 2.92651 2.08927 2.10505 2.08467 2.08380 2.05399 2.05339 1.80319 1.98359 2.00470 2.09545 1.91531 2.27124 1.77974 1.79754 1.86308 1.89494 1.93281 1.92125 1.96985 1.88104 1.85651 1.93464 1.88917 1.98511 1.91506 1.88155 1.82624 1.93456 1.94028 1.95328 1.93743 1.87331 1.81400 1.92828 1.95159 1.93143 1.96207 1.87718 1.90573 1.89908 1.98845 1.90088 1.89335 1.87467 1.95823 1.89054 1.89665 1.91787 1.91177 1.88728 1.92524 2.16225 2.19566 2.00694 2.12207 2.15417 0.62308 -1.44762 2.77364 -1.56069 2.65180 0.58987 -0.68226 -2.84844 1.37465 1.48778 -0.67840 -2.73849 -1.52987 2.68061 0.58971 2.68182 0.60912 -1.48179 3.09935 0.00511 -1.24339 0.87672 2.92318 1.83989 -2.32318 -0.27673 -0.00565 -3.13911 -3.09363 0.05609 -0.00310 3.13394 0.00345 3.13672 -0.00010 -3.13705 -0.32601 -2.43453 1.76659 1.72743 -0.38108 -2.46315 -2.45336 1.72130 -0.36076 0.47263 -1.59971 2.59330 2.60720 0.53485 -1.55533 -1.56706 2.64378 0.55360 -0.08526 1.98492 -2.19892 2.01079 -2.20222 -0.10287 -2.17977 -0.10959 1.98976 3.08820 0.98383 -1.08708 -1.12341 3.05541 0.98450 0.91192 -1.19245 3.01983 -0.00015 -0.00008 -0.00012 -0.00012 0.00004 0.00009 0.00009 0.00000 -0.00007 0.00008 0.00003 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00006 -0.00006 0.00000 0.00004 -0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00005 0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00003 0.00001 0.00001 0.00000 0.00004 0.00001 0.00001 -0.00001 -0.00005 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00007 0.00006 -0.00001 0.00001 -0.00003 0.00000 0.00010 -0.00012 0.00008 -0.00012 0.00007 -0.00011 -0.00009 0.00005 -0.00003 -0.00001 0.00005 -0.00016 -0.00002 -0.00007 0.00012 0.00002 -0.00002 -0.00002 0.00011 -0.00014 -0.00002 0.00008 0.00000 -0.00003 -0.00007 -0.00014 -0.00002 0.00008 -0.00014 0.00003 0.00003 0.00003 -0.00007 -0.00004 -0.00003 0.00006 0.00002 0.00006 0.00007 0.00007 0.00008 -0.00026 -0.00004 0.00008 -0.00002 -0.00014 0.00022 -0.00005 -0.00009 0.00008 -0.00005 0.00003 -0.00012 -0.00007 0.00007 0.00015 -0.00002 0.00028 -0.00006 0.00004 -0.00030 0.00007 0.00009 -0.00016 0.00007 0.00012 -0.00011 -0.00002 -0.00042 -0.00049 -0.00049 -0.00038 -0.00045 -0.00045 -0.00012 -0.00013 -0.00016 -0.00023 -0.00024 -0.00027 -0.00023 -0.00013 -0.00026 -0.00025 -0.00015 -0.00028 0.00083 0.00001 0.00230 0.00252 0.00273 0.00332 0.00354 0.00375 -0.00022 0.00015 -0.00116 -0.00079 0.00020 0.00008 0.00032 -0.00007 -0.00033 -0.00020 0.00076 0.00100 0.00079 0.00086 0.00110 0.00089 0.00094 0.00117 0.00097 0.00055 0.00069 0.00054 0.00048 0.00063 0.00047 0.00061 0.00076 0.00061 -0.00077 -0.00097 -0.00097 -0.00079 -0.00099 -0.00099 -0.00089 -0.00109 -0.00109 -0.00083 -0.00120 -0.00113 -0.00087 -0.00124 -0.00116 -0.00069 -0.00106 -0.00099 -0.00048 -0.00036 -0.00045 -0.00018 0.00001 0.00015 0.00015 0.00002 -0.00015 0.00037 0.00013 -0.00007 0.00004 -0.00005 0.00012 0.00009 -0.00006 0.00001 0.00001 -0.00004 0.00008 0.00008 0.00006 -0.00002 -0.00005 -0.00001 0.00000 0.00017 0.00041 0.00042 0.00026 -0.00019 -0.00007 0.00017 -0.00003 0.00020 0.00008 0.00015 -0.00014 -0.00023 -0.00005 0.00004 0.00023 0.00007 -0.00009 -0.00016 -0.00009 -0.00007 -0.00012 0.00014 -0.00007 0.00003 0.00009 -0.00020 -0.00016 0.00028 -0.00009 0.00009 0.00008 0.00021 0.00026 0.00009 0.00004 -0.00043 -0.00017 -0.00006 0.00007 0.00009 -0.00017 0.00007 0.00000 0.00012 -0.00018 0.00006 -0.00007 -0.00001 0.00007 -0.00081 -0.00080 -0.00087 -0.00170 -0.00168 -0.00176 -0.00018 -0.00024 -0.00031 0.00071 0.00065 0.00058 0.00122 0.00090 0.00088 0.00037 0.00005 0.00002 -0.00033 -0.00019 0.00103 0.00083 0.00092 0.00086 0.00066 0.00075 0.00025 -0.00027 0.00040 -0.00013 0.00007 0.00000 -0.00019 0.00034 0.00008 0.00014 0.00146 0.00165 0.00153 0.00159 0.00178 0.00166 0.00128 0.00147 0.00135 0.00099 0.00129 0.00112 0.00126 0.00156 0.00138 0.00097 0.00127 0.00110 -0.00144 -0.00179 -0.00169 -0.00167 -0.00202 -0.00192 -0.00158 -0.00193 -0.00183 -0.00070 -0.00063 -0.00057 -0.00023 -0.00017 -0.00011 -0.00066 -0.00059 -0.00054 -0.00052 -0.00038 -0.00045 -0.00025 0.00007 0.00014 0.00016 -0.00001 -0.00015 0.00047 0.00001 0.00001 -0.00008 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00008 0.00006 -0.00001 0.00011 -0.00003 -0.00003 -0.00002 0.00027 0.00027 0.00039 0.00033 -0.00019 -0.00011 0.00010 -0.00017 0.00018 0.00016 0.00001 -0.00010 -0.00020 -0.00002 -0.00003 0.00019 0.00003 -0.00003 -0.00014 -0.00003 -0.00001 -0.00006 0.00023 -0.00033 -0.00001 0.00017 -0.00023 -0.00030 0.00050 -0.00014 -0.00001 0.00016 0.00015 0.00029 -0.00003 -0.00003 -0.00036 -0.00003 -0.00008 0.00035 0.00003 -0.00013 -0.00023 0.00007 0.00021 -0.00034 0.00013 0.00005 -0.00011 0.00006 -0.00123 -0.00129 -0.00136 -0.00208 -0.00213 -0.00221 -0.00030 -0.00037 -0.00046 0.00048 0.00041 0.00031 0.00099 0.00077 0.00062 0.00012 -0.00010 -0.00025 0.00051 -0.00018 0.00333 0.00335 0.00365 0.00418 0.00420 0.00450 0.00003 -0.00012 -0.00076 -0.00091 0.00027 0.00008 0.00012 0.00028 -0.00026 -0.00006 0.00222 0.00265 0.00232 0.00245 0.00288 0.00255 0.00221 0.00264 0.00232 0.00154 0.00198 0.00165 0.00174 0.00218 0.00186 0.00158 0.00203 0.00170 -0.00221 -0.00276 -0.00266 -0.00246 -0.00301 -0.00291 -0.00247 -0.00302 -0.00292 -0.00153 -0.00183 -0.00170 -0.00110 -0.00140 -0.00128 -0.00135 -0.00165 -0.00152 2.82579 2.81728 2.80398 2.64797 2.77676 2.60691 2.57803 2.56329 2.62941 2.97144 2.09023 2.08567 2.95741 2.08460 2.09247 2.95698 2.08644 2.08610 2.08796 2.08638 2.92643 2.08933 2.10504 2.08478 2.08377 2.05396 2.05337 1.80346 1.98386 2.00510 2.09578 1.91512 2.27113 1.77984 1.79737 1.86326 1.89510 1.93281 1.92115 1.96964 1.88102 1.85648 1.93483 1.88920 1.98509 1.91492 1.88152 1.82624 1.93450 1.94051 1.95295 1.93742 1.87348 1.81377 1.92798 1.95209 1.93129 1.96206 1.87734 1.90588 1.89937 1.98841 1.90085 1.89299 1.87465 1.95816 1.89089 1.89667 1.91774 1.91154 1.88735 1.92545 2.16191 2.19579 2.00700 2.12195 2.15423 0.62184 -1.44891 2.77227 -1.56277 2.64966 0.58766 -0.68256 -2.84881 1.37419 1.48826 -0.67799 -2.73818 -1.52888 2.68138 0.59032 2.68194 0.60902 -1.48204 3.09986 0.00494 -1.24007 0.88007 2.92683 1.84406 -2.31898 -0.27223 -0.00562 -3.13923 -3.09439 0.05518 -0.00283 3.13402 0.00358 3.13700 -0.00036 -3.13711 -0.32380 -2.43188 1.76891 1.72988 -0.37820 -2.46060 -2.45115 1.72395 -0.35845 0.47417 -1.59773 2.59495 2.60894 0.53704 -1.55347 -1.56547 2.64581 0.55531 -0.08747 1.98216 -2.20158 2.00833 -2.20523 -0.10578 -2.18224 -0.11262 1.98683 3.08667 0.98200 -1.08878 -1.12451 3.05400 0.98322 0.91057 -1.19410 3.01830 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000030 0.007929 0.002040 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.085319e-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 1 1 2 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 5 6 9 3 10 11 12 11 12 7 13 14 8 15 16 8 17 18 19 20 10 21 22 23 24 25 26 1.4956 1.491 1.484 1.4014 1.4694 1.3794 1.3641 1.3564 1.3915 1.5722 1.1061 1.1037 1.565 1.1031 1.1073 1.5648 1.1041 1.1039 1.1049 1.1041 1.5486 1.1056 1.1139 1.1032 1.1027 1.0869 1.0866 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 5 5 6 3 3 10 2 11 1 1 1 7 7 13 1 1 1 8 8 15 5 5 5 8 8 17 6 6 6 7 7 19 1 1 1 10 10 21 2 2 2 9 9 23 2 2 4 3 3 4 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 6 9 9 10 11 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 4 25 25 4 26 26 103.3152 113.6514 114.861 120.0603 109.7389 130.1323 101.9715 102.9912 106.7468 108.5722 110.7418 110.0798 112.864 107.7756 106.3703 110.8468 108.2413 113.7386 109.7249 107.8046 104.636 110.8422 111.17 111.915 111.0064 107.3327 103.9347 110.4822 111.8177 110.6629 112.4181 107.5545 109.1903 108.809 113.9296 108.9122 108.4809 107.411 112.1986 108.3197 108.6699 109.8861 109.5362 108.133 110.3081 123.8879 125.8022 114.9893 121.5854 123.4247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 10 11 3 3 3 11 11 11 3 3 10 10 2 2 12 12 11 11 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 3 3 10 10 10 10 10 10 11 11 11 11 12 12 11 11 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 7 13 14 7 13 14 8 15 16 8 15 16 10 21 22 10 21 22 12 12 9 23 24 9 23 24 4 25 4 25 4 26 2 25 3 26 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 6 19 20 6 19 20 6 19 20 2 23 24 2 23 24 2 23 35.6996 -82.9424 158.9177 -89.4211 151.9369 33.797 -39.0907 -163.2037 78.7615 85.2436 -38.8693 -156.9041 -87.6553 153.5877 33.7876 153.6568 34.8998 -84.9002 177.5798 0.2931 -71.2413 50.2323 167.4858 105.4178 -133.1086 -15.8552 -0.3239 -179.8579 -177.252 3.214 -0.1778 179.5613 0.1979 179.7209 -0.0059 -179.7397 -18.6792 -139.4883 101.218 98.9746 -21.8345 -141.1282 -140.5674 98.6235 -20.6702 27.08 -91.6566 148.5849 149.3814 30.6448 -89.1137 -89.7859 151.4775 31.719 -4.8851 113.7275 -125.9887 115.2097 -126.1777 -5.894 -124.8917 -6.2791 114.0046 176.9407 56.3692 -62.2852 -64.3666 175.0619 56.4074 52.2492 -68.3223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.11239999999998 AuxInfo=1/0/N:7,8,5,6,9,10,12,11,4,3,1,2/E:(1,2)(3,4)/CRV:7.3,8.3,9.2,10.2/rA:26NNN2N2CCCCCCC3C3HHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s6s7;s1;s2s9;s2s4;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.754543 0.000000 4.603314 1.361534 0.000000 5.817064 2.243623 2.296684 0.000000 1.502323 4.520480 5.038548 6.691358 0.000000 1.501697 4.901569 5.782028 6.736057 2.384404 0.000000 2.468473 5.597591 5.996757 7.618978 1.544694 2.460141 0.000000 2.467421 5.795427 6.408751 7.637587 2.461854 1.544348 1.539608 0.000000 1.495877 2.481662 3.294265 4.430592 2.490267 2.489638 3.329423 3.324042 0.000000 2.435868 1.476321 2.479122 3.682941 3.208311 3.751052 4.446494 4.708944 1.545554 0.000000 4.676161 1.409522 2.264427 1.354014 5.687040 5.598344 6.698855 6.644658 3.399159 2.600943 0.000000 5.741377 2.162383 1.366812 1.401392 6.323277 6.795557 7.212905 7.477922 4.337922 3.581662 2.184574 0.000000 2.105907 5.181118 5.776752 7.404854 1.111368 2.882442 2.199310 3.070656 3.334692 3.762123 6.327248 7.083450 0.000000 2.175780 4.109779 4.376501 6.279525 1.104700 3.323508 2.211569 3.350422 2.576127 2.948429 5.417927 5.715831 1.781412 0.000000 2.175872 4.809008 5.754888 6.365127 3.326553 1.104172 3.356569 2.213381 2.579867 3.903119 5.257835 6.591542 3.923837 4.125179 0.000000 2.103797 5.598145 6.587657 7.459407 2.876034 1.111940 3.058417 2.199164 3.335536 4.343196 6.232610 7.610731 2.958503 3.918433 1.780064 0.000000 3.321355 6.572669 6.950590 8.650619 2.196295 3.222860 1.102011 2.197185 4.354558 5.351003 7.711202 8.208149 2.362264 2.827411 4.200426 3.526773 0.000000 3.112487 5.600001 5.764256 7.498633 2.197627 3.226404 1.102667 2.191742 3.534049 4.658819 6.742246 6.942004 3.031792 2.381978 3.922352 4.010749 1.764634 0.000000 3.102776 5.885424 6.389419 7.515539 3.218569 2.197536 2.191329 1.102584 3.515390 5.023445 6.648814 7.343051 4.014394 3.900816 2.388812 3.037246 2.932925 2.329874 0.000000 3.326210 6.832427 7.491989 8.678013 3.233316 2.196634 2.197318 1.101946 4.351681 5.687671 7.642955 8.563547 3.553568 4.204161 2.821630 2.366175 2.347090 2.926245 1.764814 0.000000 2.148153 2.709220 3.665827 4.224313 3.403776 2.571673 4.003718 3.574665 1.111303 2.188564 3.169190 4.425658 4.212133 3.647731 2.175465 3.403937 5.051941 4.218972 3.576959 4.538007 0.000000 2.196644 2.750070 3.105086 4.539545 2.634918 3.008867 3.143181 3.345861 1.111662 2.194644 3.780690 4.168150 3.667579 2.456902 3.120340 4.009684 4.211873 2.991653 3.297073 4.444257 1.777873 0.000000 2.716250 2.126134 2.638262 4.326894 2.952503 4.190235 4.318498 4.932357 2.200574 1.116421 3.432278 3.920414 3.379724 2.395319 4.586478 4.734029 5.095145 4.485499 5.349218 5.888256 3.118092 2.549793 0.000000 2.639659 2.123271 3.330355 4.053304 3.620581 3.854776 4.953692 5.064350 2.199527 1.114662 2.797322 4.251322 3.915124 3.584263 3.982172 4.186306 5.776063 5.368889 5.512650 5.927001 2.569616 3.121399 1.790221 0.000000 4.730348 2.209602 3.294969 2.177226 5.933810 5.491889 6.951030 6.707473 3.635526 2.958712 1.078174 3.238060 6.487324 5.847668 5.046421 5.989449 7.946682 7.136245 6.762583 7.625454 3.188372 4.248171 3.923112 2.781454 0.000000 6.681065 3.208574 2.172714 2.187709 7.141293 7.726946 7.953334 8.291643 5.273676 4.577000 3.220913 1.080657 7.928133 6.446879 7.530207 8.586466 8.931082 7.566961 8.087209 9.389088 5.388046 4.954607 4.788796 5.294646 4.241886 0.000000 2.7248679 0.3805322 0.3656777 -9.95080 -9.94295 -9.93282 -9.92214 -9.92136 -9.89779 -9.89729 -0.99633 -0.85206 -0.82816 -0.76940 -0.71689 -0.66980 -0.66096 -0.59961 -0.56889 -0.53723 -0.52645 -0.52007 -0.48343 -0.45269 -0.43397 -0.42787 -0.41683 -0.40569 -0.38648 -0.37728 -0.37347 -0.35900 -0.34632 -0.31937 -0.31238 -0.30812 -0.30678 -0.27797 -0.26299 -0.25609 -0.23288 -0.21469 -0.17460 -0.03948 0.00035 0.05179 0.07899 0.08515 0.08824 0.09380 0.09966 0.10617 0.11159 0.11300 0.12164 0.12289 0.13695 0.14534 0.15133 0.16478 0.17612 0.17815 0.19294 0.19696 0.21248 0.22482 0.23000 0.23914 0.24987 0.26259 0.27153 0.27612 0.28015 0.28763 0.28870 0.29537 0.30021 0.31725 0.32695 0.33214 0.34223 0.34808 0.36282 0.36624 0.38361 0.39014 0.39677 0.41510 0.42333 0.43122 0.45455 0.46031 0.48435 0.49736 0.51082 0.53399 0.54335 0.58811 0.60670 0.62480 0.63822 0.65086 0.68100 0.72440 0.75620 0.78353 0.81261 0.83096 0.84637 0.85470 0.88151 0.91617 0.94987 0.96444 0.97535 0.99324 1.01108 1.04229 1.06051 1.06904 1.09282 1.09536 1.14828 1.15299 1.17877 1.18651 1.21166 1.24752 1.25978 1.36142 1.41275 1.43256 1.48019 1.52982 22.42616 22.45388 22.46880 22.51891 22.58312 22.60432 22.64336 22.68394 31.38054 31.47468 31.49735 31.52543 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 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-0.14428 -0.05521 0.01896 0.04443 -0.00119 0.02774 -0.01789 -0.00250 -0.03149 0.00903 -0.08381 -0.02149 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.15955 0.83073 0.84443 0.75689 0.91333 0.89109 1.16603 0.08900 0.04656 0.39685 1.15935 0.83093 0.84908 0.67089 1.02164 0.96865 1.04867 0.17332 0.10367 0.26376 1.16000 0.83012 0.90622 0.81479 0.97216 1.00643 0.86580 0.12745 0.21542 0.16183 1.15988 0.83030 0.89657 0.75682 1.05080 0.95916 0.88118 0.28431 0.10948 0.19243 1.17437 0.81417 0.73559 0.62852 0.87443 0.82825 0.92084 0.13920 0.11037 0.18463 1.17437 0.81418 0.73597 0.62003 0.85017 0.86060 0.91023 0.14594 0.12360 0.18313 1.17429 0.81426 0.72761 0.60252 0.89585 0.87075 0.90068 0.17070 0.11139 0.18681 1.17429 0.81427 0.72817 0.59840 0.90470 0.85240 0.90999 0.18292 0.08580 0.20241 1.17438 0.81419 0.73643 0.62439 0.80604 0.93901 0.87459 0.02691 0.19475 0.13821 1.17437 0.81415 0.73955 0.64347 0.76273 0.96855 0.89048 0.04045 0.21292 0.13211 1.17441 0.81436 0.78171 0.40873 0.81121 0.89553 0.86948 0.12730 0.11765 0.18144 1.17444 0.81429 0.78779 0.45212 0.85452 0.84895 0.87159 0.13794 0.15205 0.19157 0.51555 0.25397 0.51611 0.26331 0.51663 0.26509 0.51548 0.25965 0.51588 0.25223 0.51672 0.25312 0.51702 0.25286 0.51603 0.25348 0.51396 0.27141 0.51316 0.26594 0.50536 0.24683 0.50509 0.25833 0.51310 0.21033 0.51245 0.22378 -4.2077 -0.5406 -0.6249 4.2880 -81.5681 -71.9472 -73.1767 1.8978 -4.1490 0.9921 -6.0041 3.6168 2.3873 1.8978 -4.1490 0.9921 -60.5645 -4.9897 -15.7274 4.2224 25.2006 -13.9824 15.2672 6.0665 -10.3719 13.9182 -3648.1278 -418.5401 -294.7039 80.1276 -106.4191 -76.2778 -17.8542 -114.1277 -13.2909 -635.2356 -603.7652 -116.0611 48.6225 -44.1261 -6.7551 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 0 152.11239999999998 AuxInfo=1/0/N:7,8,5,6,9,10,12,11,4,3,1,2/E:(1,2)(3,4)/CRV:7.3,8.3,9.2,10.2/rA:26NNN2N2CCCCCCC3C3HHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s6s7;s1;s2s9;s2s4;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.786796 0.000000 4.476146 1.401381 0.000000 5.919302 2.245353 2.324000 0.000000 1.495619 4.511716 4.860836 6.706513 0.000000 1.491045 4.972051 5.645407 6.933119 2.342494 0.000000 2.462448 5.463861 5.586881 7.502058 1.572169 2.465221 0.000000 2.447026 5.667172 5.994949 7.571037 2.482626 1.565035 1.564768 0.000000 1.484045 2.505351 3.163297 4.527234 2.494016 2.507227 3.247297 3.204062 0.000000 2.472161 1.469364 2.487125 3.682421 3.252109 3.792097 4.406971 4.643530 1.548642 0.000000 4.841596 1.379443 2.274312 1.356439 5.762376 5.878513 6.698871 6.706382 3.554867 2.583561 0.000000 5.668894 2.148916 1.364149 1.391500 6.185200 6.747880 6.859453 7.135192 4.268653 3.556327 2.150539 0.000000 2.124643 5.288720 5.748236 7.526165 1.106095 2.762720 2.211161 3.061365 3.381168 3.919091 6.496821 7.076033 0.000000 2.150395 4.054460 4.202943 6.223080 1.103683 3.307233 2.244598 3.383408 2.596321 2.948671 5.392495 5.563841 1.785202 0.000000 2.147262 4.936839 5.715285 6.673547 3.319334 1.103112 3.414431 2.248594 2.646135 3.937127 5.624979 6.657174 3.805758 4.167344 0.000000 2.117280 5.769696 6.538603 7.789583 2.718293 1.107280 2.956847 2.201170 3.403446 4.465648 6.648948 7.667194 2.684125 3.775261 1.786028 0.000000 3.332202 6.470687 6.568938 8.547143 2.219453 3.197195 1.104105 2.226474 4.293286 5.355500 7.731821 7.868744 2.377338 2.853783 4.211068 3.368105 0.000000 3.074591 5.334188 5.185837 7.222246 2.223493 3.259388 1.103928 2.214860 3.397861 4.520783 6.597839 6.419041 3.054415 2.427621 4.043359 3.943139 1.778748 0.000000 2.971440 5.536516 5.733319 7.222037 3.190571 2.209138 2.211212 1.104898 3.228268 4.759336 6.497669 6.756546 3.974839 3.885648 2.456032 3.075853 2.994942 2.353101 0.000000 3.367329 6.750992 7.098634 8.645880 3.295331 2.225455 2.232743 1.104062 4.267261 5.686910 7.760922 8.231500 3.602411 4.266257 2.809254 2.416114 2.400209 2.937901 1.782026 0.000000 2.117246 2.788503 3.589025 4.444579 3.390637 2.586696 3.915170 3.426023 1.105593 2.174976 3.463566 4.433384 4.216865 3.663286 2.244960 3.518827 4.973448 4.092850 3.255434 4.406882 0.000000 2.187312 2.691366 2.820498 4.532992 2.650587 3.031454 3.014070 3.180861 1.113944 2.175508 3.846431 3.969607 3.711065 2.537704 3.253190 4.033017 4.095754 2.799860 2.965424 4.283241 1.788921 0.000000 2.691901 2.096420 2.698798 4.271145 2.963491 4.164542 4.274239 4.863891 2.185745 1.103160 3.322187 3.911668 3.510180 2.366904 4.564356 4.725094 5.094799 4.365987 5.119102 5.884489 3.088786 2.562682 0.000000 2.733972 2.100552 3.377663 4.022319 3.741490 3.930364 5.012678 5.075856 2.180905 1.102700 2.726913 4.236486 4.182668 3.629810 3.956334 4.410122 5.903832 5.315952 5.300089 6.034726 2.479938 3.087217 1.786082 0.000000 5.022031 2.180883 3.313586 2.178597 6.116188 5.958081 7.129951 6.986760 3.898872 2.941430 1.086924 3.212394 6.742594 5.885172 5.592646 6.617243 8.147833 7.176515 6.847996 7.985186 3.631099 4.434926 3.771521 2.660001 0.000000 6.546782 3.196878 2.143450 2.186949 6.930276 7.595056 7.475400 7.821976 5.153276 4.547969 3.199003 1.086608 7.855330 6.242649 7.529910 8.552459 8.455367 6.902594 7.365447 8.908632 5.341848 4.684676 4.794107 5.292184 4.229885 0.000000 2.6091734 0.3887669 0.3750031 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 25494 LenC2= 4702 LenP2D= 16153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.68D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -531.310670629841 -531.322839118968 -0.012168489127 -531.452640754179 -0.129801635210 -531.464110957723 -0.011470203544 -531.490606071774 -0.026495114051 -531.492027996702 -0.001421924928 -531.492230757193 -0.000202760491 -531.492240827556 -0.000010070364 -531.492242274571 -0.000001447015 -531.492124090378 0.000118184193 -531.492124508659 -0.000000418280 -531.492124446490 0.000000062169 -531.492124541850 -0.000000095360 -531.492124545007 -0.000000003158 -531.492124545415 -0.000000000408 -531.492124545458 -0.000000000042 -531.492124545461 -0.000000000004 -531.492124545 17 5.290266447765e+02 -2.616088849127e+03 8.656353725421e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65542664e+00 -2.12673893e-01 -2.45843117e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006086507 -0.004010261 0.021450809 0.007900023 -0.022949891 -0.013152273 0.003788349 0.025644544 0.014521921 0.005177393 -0.001751812 0.002609122 -0.000241605 0.000214501 -0.017398054 -0.003080035 -0.004124144 -0.016854064 -0.004938151 0.008858203 0.005444555 -0.006588361 -0.006561764 0.007330458 -0.001697655 -0.000708779 -0.009246390 0.004446985 0.002786587 -0.000105807 -0.004483816 0.022949849 0.007728968 -0.010799480 -0.019631723 -0.015412153 -0.000951877 0.001843183 0.003349596 0.002652330 -0.002460287 -0.000614321 0.002914645 0.001787239 -0.001762218 -0.001895490 -0.000425902 0.003814849 -0.000842608 0.001143858 -0.000990377 0.000980966 0.000166834 0.001204578 0.001192578 0.000002125 0.001376770 -0.001319734 -0.001116710 -0.000497426 -0.000753504 0.002713110 -0.004321397 0.000737760 0.002749579 0.000249909 0.004069995 -0.007191447 0.004538880 -0.001243063 0.000937498 0.008058342 -0.000888690 -0.004676925 -0.003148800 -0.000223461 0.003812534 0.001824524 0.025644544 0.007892801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -531.499287432709 -531.499426854097 -0.000139421388 -531.499426833067 0.000000021030 -531.499428801672 -0.000001968604 -531.499447116539 -0.000018314867 -531.499447132726 -0.000000016187 -531.499447292946 -0.000000160220 -531.499447395028 -0.000000102082 -531.499447403041 -0.000000008014 -531.499447403757 -0.000000000716 -531.499447403826 -0.000000000069 -531.499447403824 0.000000000002 -531.499447404 12 5.289878216064e+02 -2.619046117431e+03 8.671224617540e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -14.086517 -14.031390 -13.999163 -13.996040 -9.966667 -9.950567 -9.944580 -9.932422 -9.922281 -9.921610 -9.897487 -9.897397 -0.993488 -0.854325 -0.830918 -0.774074 -0.713859 -0.670802 -0.655826 -0.603397 -0.568925 -0.539608 -0.524637 -0.517013 -0.485336 -0.451214 -0.431174 -0.428389 -0.416312 -0.403730 -0.384756 -0.377460 -0.375588 -0.352280 -0.340888 -0.319859 -0.315386 -0.305662 -0.303135 -0.282010 -0.271778 -0.253742 -0.240448 -0.220519 -0.173368 -0.042040 0.000827 0.055895 0.078764 0.086889 0.090920 0.092394 0.099372 0.108429 0.112042 0.115503 0.121246 0.130994 0.140134 0.145586 0.154382 0.161584 0.172040 0.182718 0.191402 0.201809 0.205270 0.220929 0.226408 0.236502 0.240976 0.251784 0.267930 0.274315 0.280243 0.281500 0.285571 0.294588 0.297325 0.318963 0.325550 0.330451 0.344226 0.358673 0.366869 0.379421 0.384070 0.391380 0.398181 0.417687 0.420468 0.432396 0.441763 0.464905 0.484181 0.494260 0.505795 0.530484 0.544230 0.588678 0.600258 0.618473 0.622547 0.653452 0.665896 0.729999 0.760780 0.770801 0.819070 0.826215 0.839836 0.876328 0.896370 0.926512 0.950131 0.967270 0.986492 0.994449 1.016295 1.050551 1.065910 1.077378 1.097539 1.113304 1.146126 1.164528 1.178081 1.184626 1.218710 1.244246 1.268076 1.354474 1.395123 1.428484 1.485947 1.519090 22.425837 22.458138 22.469946 22.528198 22.588326 22.604763 22.639793 22.671454 31.394812 31.462598 31.486315 31.525208 22.045463 22.048457 22.047719 22.049591 15.955207 15.957214 15.954578 15.958137 15.958237 15.958178 15.959231 15.957723 1.864425 1.671393 2.031986 2.022352 1.530958 1.661146 1.438792 1.577937 1.647345 1.654193 1.361233 1.422992 1.251157 1.088642 1.117287 1.116911 1.228598 1.454845 1.336485 1.252064 1.219509 1.205026 1.261644 1.349009 1.254369 1.269211 1.302461 1.134637 1.998652 1.704184 1.503894 1.948555 1.762287 1.965671 1.887895 1.181778 1.087213 1.790844 1.231460 1.362595 1.576101 1.234798 1.477195 1.338875 1.273271 1.189259 1.341250 1.353224 1.422779 1.438941 1.255165 1.406805 1.479617 1.449740 1.429762 1.305195 1.423673 1.312659 1.444212 1.233312 1.393207 1.308054 1.150284 1.328941 1.510140 1.577572 1.594526 1.822506 1.689854 1.733100 1.530250 1.682278 2.018511 2.290301 1.793416 2.432918 2.532957 2.599534 2.035622 1.680597 2.669028 2.775935 2.917848 2.610650 2.245610 2.018803 1.666236 2.002656 1.922290 2.139448 1.950270 2.150306 2.124145 2.396737 2.645603 2.318244 2.536253 2.280492 2.463198 2.866144 2.789107 2.879538 2.945430 2.936921 2.933127 3.007804 2.849031 2.679776 2.641648 2.751466 2.616028 2.574993 2.638171 2.783329 2.660593 2.796611 3.028829 3.186172 3.159380 3.420716 3.704446 3.513794 3.441120 3.295355 57.400339 57.406779 57.405145 57.411036 57.412002 57.383448 57.387482 57.372764 80.094153 80.055777 80.067699 80.072622 5.289878216064D+02 PT1212.500S 2017-11-15T02:34:27.000+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 N N N N C C C C C C C C H H H H H H H H H H H H H H -0.094455 -0.089961 -0.060228 -0.120945 -0.410380 -0.418234 -0.454867 -0.453337 -0.328881 -0.378768 -0.181817 -0.285242 0.230481 0.220582 0.218281 0.224872 0.231884 0.230159 0.230117 0.230491 0.214627 0.220900 0.247810 0.236572 0.276570 0.263768 0.00000 -9.95057 -9.94458 -9.93242 -9.92228 -9.92161 -9.89749 -9.89740 -0.99349 -0.85433 -0.83092 -0.77407 -0.71386 -0.67080 -0.65583 -0.60340 -0.56892 -0.53961 -0.52464 -0.51701 -0.48534 -0.45121 -0.43117 -0.42839 -0.41631 -0.40373 -0.38476 -0.37746 -0.37559 -0.35228 -0.34089 -0.31986 -0.31539 -0.30566 -0.30313 -0.28201 -0.27178 -0.25374 -0.24045 -0.22052 -0.17337 -0.04204 0.00083 0.05589 0.07876 0.08689 0.09092 0.09239 0.09937 0.10843 0.11204 0.11550 0.12125 0.13099 0.14013 0.14559 0.15438 0.16158 0.17204 0.18272 0.19140 0.20181 0.20527 0.22093 0.22641 0.23650 0.24098 0.25178 0.26793 0.27432 0.28024 0.28150 0.28557 0.29459 0.29733 0.31896 0.32555 0.33045 0.34423 0.35867 0.36687 0.37942 0.38407 0.39138 0.39818 0.41769 0.42047 0.43240 0.44176 0.46491 0.48418 0.49426 0.50579 0.53048 0.54423 0.58868 0.60026 0.61847 0.62255 0.65345 0.66590 0.73000 0.76078 0.77080 0.81907 0.82621 0.83984 0.87633 0.89637 0.92651 0.95013 0.96727 0.98649 0.99445 1.01629 1.05055 1.06591 1.07738 1.09754 1.11330 1.14613 1.16453 1.17808 1.18463 1.21871 1.24425 1.26808 1.35447 1.39512 1.42848 1.48595 1.51909 22.42584 22.45814 22.46995 22.52820 22.58833 22.60476 22.63979 22.67145 31.39481 31.46260 31.48631 31.52521 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 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 -14.08652 -14.03139 -13.99916 -13.99604 -9.96667 -9.95057 -9.94458 -9.93242 -9.92228 -9.92161 -9.89749 -9.89740 -0.99349 -0.85433 -0.83092 -0.77407 -0.71386 -0.67080 -0.65583 -0.60340 -0.56892 -0.53961 -0.52464 -0.51701 -0.48534 -0.45121 -0.43117 -0.42839 -0.41631 -0.40373 -0.38476 -0.37746 -0.37559 -0.35228 -0.34089 -0.31986 -0.31539 -0.30566 -0.30313 -0.28201 -0.27178 -0.25374 -0.24045 -0.22052 -0.17337 -0.04204 0.00083 0.05589 0.07876 0.08689 0.09092 0.09239 0.09937 0.10843 0.11204 0.11550 0.12125 0.13099 0.14013 0.14559 0.15438 0.16158 0.17204 0.18272 0.19140 0.20181 0.20527 0.22093 0.22641 0.23650 0.24098 0.25178 0.26793 0.27432 0.28024 0.28150 0.28557 0.29459 0.29733 0.31896 0.32555 0.33045 0.34423 0.35867 0.36687 0.37942 0.38407 0.39138 0.39818 0.41769 0.42047 0.43240 0.44176 0.46491 0.48418 0.49426 0.50579 0.53048 0.54423 0.58868 0.60026 0.61847 0.62255 0.65345 0.66590 0.73000 0.76078 0.77080 0.81907 0.82621 0.83984 0.87633 0.89637 0.92651 0.95013 0.96727 0.98649 0.99445 1.01629 1.05055 1.06591 1.07738 1.09754 1.11330 1.14613 1.16453 1.17808 1.18463 1.21871 1.24425 1.26808 1.35447 1.39512 1.42848 1.48595 1.51909 22.42584 22.45814 22.46995 22.52820 22.58833 22.60476 22.63979 22.67145 31.39481 31.46260 31.48631 31.52521 0.00000 0.00000 0.00008 0.59309 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00103 -0.09846 -0.02598 -0.00714 -0.02338 0.04626 -0.00575 0.01086 0.00054 -0.01525 -0.02228 0.04793 0.00254 -0.00338 0.01378 0.01842 0.01102 0.01393 0.00181 -0.00921 -0.00290 -0.00136 0.00050 0.00623 0.00160 0.00776 -0.00209 0.00006 -0.00039 0.00106 -0.00112 0.00217 0.03474 0.00506 -0.00101 -0.03881 0.00395 0.02649 0.01698 -0.00387 -0.03535 0.01979 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0.12833 -0.16732 -0.15939 -0.02301 0.02796 0.04935 -0.00202 0.02667 -0.02452 -0.00481 -0.01966 -0.03252 -0.06925 -0.01281 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.15946 0.83084 0.83790 0.73826 0.91282 0.90438 1.17658 0.07497 0.04442 0.39625 1.15935 0.83094 0.84908 0.66759 1.01987 0.99857 1.02117 0.15580 0.17018 0.22014 1.16011 0.83001 0.91318 0.83190 1.02217 0.94638 0.84434 0.17094 0.22123 0.12153 1.15990 0.83027 0.89907 0.75842 1.07931 0.92277 0.88778 0.31069 0.13506 0.13054 1.17438 0.81416 0.73505 0.63649 0.88546 0.82426 0.90816 0.16383 0.10700 0.17638 1.17438 0.81417 0.73598 0.62695 0.84741 0.87305 0.89657 0.17547 0.14207 0.15539 1.17433 0.81427 0.72659 0.61256 0.89646 0.86500 0.88531 0.18110 0.12302 0.16232 1.17434 0.81428 0.72733 0.60900 0.91014 0.84164 0.89560 0.20550 0.09114 0.17179 1.17435 0.81421 0.73487 0.62263 0.80399 0.94664 0.87775 0.01202 0.18783 0.13985 1.17434 0.81414 0.74030 0.63186 0.77966 0.97293 0.88317 0.04062 0.22205 0.12452 1.17439 0.81436 0.78228 0.40192 0.80666 0.88831 0.88946 0.11868 0.14000 0.15934 1.17444 0.81426 0.79011 0.44481 0.83555 0.85352 0.88878 0.13269 0.17680 0.17054 0.51714 0.25201 0.51691 0.26246 0.51698 0.25401 0.51657 0.26517 0.51481 0.26309 0.51573 0.25417 0.51597 0.25645 0.51430 0.26607 0.51575 0.27399 0.51188 0.26125 0.51156 0.24081 0.51089 0.25734 0.51022 0.21788 0.51154 0.22789 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 N N N N C C C C C C C C H H H H H H H H H H H H H H -0.075888 -0.092674 -0.061808 -0.113821 -0.425160 -0.441434 -0.440980 -0.440757 -0.314141 -0.383592 -0.175387 -0.281510 0.230858 0.220638 0.229006 0.218263 0.222098 0.230093 0.227583 0.219625 0.210258 0.226873 0.247622 0.231767 0.271898 0.260569 0.00000 -1.46075927e+00 -2.84735617e-01 -4.00795296e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7129 -0.7237 -1.0187 3.9175 -82.1122 -71.4180 -72.9503 0.8691 -4.5655 0.9361 -6.6186 4.0755 2.5432 0.8691 -4.5655 0.9361 -65.6013 -3.5676 -16.3587 9.9657 16.1025 -21.8344 20.6640 6.3422 -10.8843 14.5942 -3630.4063 -388.8190 -350.5350 29.9072 -146.5905 -70.1336 -33.1792 -114.1450 -25.3218 -601.3870 -592.9637 -119.1680 40.3120 -44.6717 -8.0889 0 -531.4994474 8.182E-9 6.513E-5 -4.9208004,3.0300128,1.8907876,0.6461841,-3.3943031,0.6959391 C01 [X(C8H14N4)] -1.4607593 -0.2847356 -0.4007953 @ -0.000048157 0.000094973 0.000155635 -0.000113869 0.000167275 0.000068092 -0.000026387 -0.000089149 -0.000130171 0.000031236 0.000059766 -0.000006660 0.000167227 -0.000170647 -0.000063967 0.000160965 0.000099946 -0.000018393 -0.000045847 0.000034529 0.000073660 -0.000084980 -0.000034461 -0.000015929 -0.000156277 -0.000025529 -0.000192069 0.000047202 -0.000017653 -0.000000488 0.000066032 -0.000030058 0.000067843 0.000075169 -0.000102663 0.000043681 -0.000017684 0.000015856 -0.000022685 -0.000020893 0.000002372 0.000017627 -0.000034519 -0.000003639 -0.000001546 -0.000029342 0.000001654 -0.000017347 0.000009340 -0.000022113 -0.000005508 -0.000010584 -0.000007596 0.000015545 0.000024712 0.000001725 -0.000010528 0.000002289 0.000009102 0.000021736 0.000027303 -0.000015981 0.000024567 0.000040883 0.000007524 0.000006845 -0.000029368 0.000017953 -0.000009650 -0.000023194 0.000003435 0.000006878 -0.000011441 0.000015002 -0.000002136 0.000000182 -0.000011623 -0.000005032 152.11239999999998 AuxInfo=1/0/N:7,8,5,6,9,10,12,11,4,3,1,2/E:(1,2)(3,4)/CRV:7.3,8.3,9.2,10.2/rA:26NNN2N2CCCCCCC3C3HHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s6s7;s1;s2s9;s2s4;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000206232 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H14N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.11239999999998 0 1 AuxInfo=1/0/N:7,8,5,6,9,10,12,11,4,3,1,2/E:(1,2)(3,4)/CRV:7.3,8.3,9.2,10.2/rA:26NNN2N2CCCCCCC3C3HHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s6s7;s1;s2s9;s2s4;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7426.inp" -scrdir="/scratch/" chk=000206232-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 000206232 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 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000225 0.000067 0.127146 0.033952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.279594e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 691.4363882422 148 344 148 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 26 26 26 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 0 152.11239999999998 AuxInfo=1/0/N:7,8,5,6,9,10,12,11,4,3,1,2/E:(1,2)(3,4)/CRV:7.3,8.3,9.2,10.2/rA:26NNN2N2CCCCCCC3C3HHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s6s7;s1;s2s9;s2s4;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.786796 0.000000 4.476147 1.401381 0.000000 5.919302 2.245353 2.323999 0.000000 1.495619 4.511716 4.860836 6.706513 0.000000 1.491045 4.972051 5.645407 6.933119 2.342494 0.000000 2.462448 5.463860 5.586881 7.502058 1.572169 2.465222 0.000000 2.447026 5.667171 5.994949 7.571037 2.482626 1.565036 1.564769 0.000000 1.484045 2.505351 3.163298 4.527234 2.494016 2.507227 3.247297 3.204061 0.000000 2.472161 1.469364 2.487125 3.682421 3.252110 3.792097 4.406971 4.643530 1.548642 0.000000 4.841596 1.379442 2.274312 1.356439 5.762375 5.878512 6.698871 6.706382 3.554867 2.583561 0.000000 5.668894 2.148916 1.364149 1.391500 6.185200 6.747879 6.859452 7.135191 4.268653 3.556327 2.150539 0.000000 2.124642 5.288719 5.748236 7.526164 1.106094 2.762720 2.211161 3.061365 3.381168 3.919090 6.496821 7.076032 0.000000 2.150395 4.054460 4.202943 6.223079 1.103684 3.307234 2.244598 3.383409 2.596321 2.948671 5.392494 5.563840 1.785202 0.000000 2.147261 4.936838 5.715285 6.673547 3.319334 1.103111 3.414430 2.248593 2.646135 3.937127 5.624979 6.657174 3.805757 4.167344 0.000000 2.117280 5.769696 6.538603 7.789583 2.718293 1.107280 2.956847 2.201169 3.403446 4.465648 6.648948 7.667194 2.684124 3.775261 1.786029 0.000000 3.332202 6.470686 6.568937 8.547142 2.219452 3.197195 1.104105 2.226474 4.293286 5.355499 7.731821 7.868743 2.377337 2.853783 4.211067 3.368104 0.000000 3.074591 5.334188 5.185836 7.222246 2.223493 3.259389 1.103928 2.214860 3.397861 4.520784 6.597839 6.419040 3.054414 2.427621 4.043359 3.943139 1.778748 0.000000 2.971440 5.536515 5.733319 7.222036 3.190572 2.209139 2.211212 1.104899 3.228268 4.759336 6.497669 6.756545 3.974839 3.885649 2.456032 3.075854 2.994942 2.353102 0.000000 3.367329 6.750991 7.098634 8.645879 3.295330 2.225456 2.232742 1.104062 4.267261 5.686910 7.760922 8.231499 3.602411 4.266257 2.809253 2.416114 2.400209 2.937901 1.782026 0.000000 2.117246 2.788503 3.589025 4.444579 3.390637 2.586696 3.915169 3.426023 1.105593 2.174977 3.463566 4.433384 4.216865 3.663285 2.244960 3.518828 4.973448 4.092850 3.255434 4.406881 0.000000 2.187313 2.691366 2.820498 4.532991 2.650588 3.031455 3.014070 3.180862 1.113945 2.175509 3.846431 3.969607 3.711065 2.537704 3.253190 4.033018 4.095753 2.799860 2.965424 4.283241 1.788921 0.000000 2.691901 2.096421 2.698799 4.271145 2.963491 4.164541 4.274239 4.863891 2.185745 1.103160 3.322187 3.911668 3.510180 2.366903 4.564355 4.725093 5.094798 4.365986 5.119102 5.884488 3.088785 2.562682 0.000000 2.733972 2.100551 3.377662 4.022319 3.741491 3.930364 5.012678 5.075856 2.180905 1.102699 2.726913 4.236485 4.182668 3.629809 3.956334 4.410123 5.903832 5.315951 5.300089 6.034726 2.479939 3.087217 1.786081 0.000000 5.022031 2.180883 3.313586 2.178597 6.116189 5.958080 7.129951 6.986760 3.898872 2.941430 1.086925 3.212394 6.742594 5.885171 5.592646 6.617243 8.147833 7.176515 6.847996 7.985186 3.631099 4.434926 3.771521 2.660001 0.000000 6.546782 3.196878 2.143450 2.186949 6.930276 7.595056 7.475400 7.821977 5.153277 4.547969 3.199002 1.086608 7.855330 6.242648 7.529910 8.552459 8.455367 6.902593 7.365447 8.908632 5.341848 4.684676 4.794108 5.292183 4.229885 0.000000 C8H14N4 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 0 152.11239999999998 AuxInfo=1/0/N:7,8,5,6,9,10,12,11,4,3,1,2/E:(1,2)(3,4)/CRV:7.3,8.3,9.2,10.2/rA:26NNN2N2CCCCCCC3C3HHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s6s7;s1;s2s9;s2s4;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6091731 0.3887669 0.3750032 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= 25494 LenC2= 4702 LenP2D= 16153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.68D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -531.321827944295 -531.332994702160 -0.011166757865 -531.461228191708 -0.128233489548 -531.474354824816 -0.013126633109 -531.497695094965 -0.023340270149 -531.499093423417 -0.001398328453 -531.499335159050 -0.000241735632 -531.499346172925 -0.000011013875 -531.499347842938 -0.000001670013 -531.499363946717 -0.000016103779 -531.499364159857 -0.000000213141 -531.499364140200 0.000000019657 -531.499364203424 -0.000000063224 -531.499364204567 -0.000000001143 -531.499364204676 -0.000000000109 -531.499364204725 -0.000000000049 -531.499364204730 -0.000000000005 -531.499364205 17 5.289880614608e+02 -2.619046432713e+03 8.671226188052e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453426. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 1.49D+02 5.48D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 7.49D+01 2.80D+00. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 3.38D-01 8.14D-02. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 2.03D-04 1.33D-03. 40 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 2.69D-08 1.81D-05. 4 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 8.96D-13 9.87D-08. 1 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 2.39D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 357 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.429 -1.068 102.766 8.135 -1.341 82.955 204.949 1.501 190.129 26.879 -3.118 137.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT957.100S 2017-11-15T02:38:47.000+01:00 -14.08652 -14.03139 -13.99916 -13.99604 -9.96666 -9.95057 -9.94458 -9.93243 -9.92228 -9.92160 -9.89748 -9.89739 -0.99349 -0.85432 -0.83091 -0.77407 -0.71385 -0.67080 -0.65583 -0.60340 -0.56892 -0.53961 -0.52464 -0.51701 -0.48533 -0.45121 -0.43117 -0.42838 -0.41631 -0.40372 -0.38475 -0.37746 -0.37559 -0.35228 -0.34089 -0.31986 -0.31539 -0.30566 -0.30314 -0.28201 -0.27178 -0.25374 -0.24045 -0.22052 -0.17337 -0.04203 0.00084 0.05590 0.07877 0.08689 0.09092 0.09239 0.09937 0.10844 0.11206 0.11551 0.12126 0.13100 0.14013 0.14559 0.15439 0.16158 0.17205 0.18273 0.19141 0.20180 0.20527 0.22095 0.22641 0.23651 0.24099 0.25178 0.26793 0.27432 0.28026 0.28151 0.28559 0.29462 0.29733 0.31897 0.32558 0.33048 0.34423 0.35868 0.36688 0.37943 0.38411 0.39139 0.39820 0.41769 0.42047 0.43242 0.44177 0.46490 0.48419 0.49427 0.50578 0.53048 0.54422 0.58869 0.60027 0.61847 0.62253 0.65347 0.66590 0.72999 0.76077 0.77081 0.81908 0.82621 0.83984 0.87634 0.89639 0.92654 0.95014 0.96729 0.98649 0.99444 1.01629 1.05055 1.06592 1.07739 1.09754 1.11332 1.14614 1.16454 1.17808 1.18463 1.21870 1.24425 1.26808 1.35449 1.39514 1.42848 1.48595 1.51907 22.42584 22.45814 22.46995 22.52820 22.58833 22.60476 22.63979 22.67146 31.39481 31.46260 31.48632 31.52521 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 N N N N C C C C C C C C H H H H H H H H H H H H H H -0.075943 -0.092699 -0.061858 -0.113857 -0.424983 -0.441450 -0.441079 -0.440603 -0.313995 -0.383667 -0.175198 -0.281490 0.230829 0.220552 0.229001 0.218264 0.222106 0.230094 0.227535 0.219601 0.210205 0.226839 0.247639 0.231781 0.271804 0.260573 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N C C C C C C C C -0.075943 -0.092699 -0.061858 -0.113857 0.026397 0.005814 0.011121 0.006533 0.123049 0.095753 0.096606 -0.020917 0.00000 1.50191076e+00 -3.27591624e-01 1.10486982e-01 1.35429119e+02 -1.06845082e+00 1.02766395e+02 8.13496557e+00 -1.34066348e+00 8.29550459e+01 -35.5512 -10.6263 -5.0567 0.0003 0.0007 0.0007 28.6086 33.8296 40.5587 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3321 33.7187 39.9776 57.2716 91.0793 126.9141 231.6667 293.4864 340.6996 394.5556 427.4813 615.3212 636.3649 639.7433 667.2705 716.6303 774.6226 789.1391 804.6686 832.2282 842.3893 850.9135 877.4850 906.5049 916.3959 933.6901 952.3645 1019.0746 1020.0072 1042.7029 1067.5508 1073.1528 1098.1365 1115.4291 1169.2167 1176.2695 1183.3047 1207.2766 1218.8035 1236.5612 1249.8077 1268.8494 1284.1911 1294.2565 1299.2135 1309.0684 1310.4110 1319.8001 1326.0073 1371.0621 1389.6698 1425.9359 1457.3751 1464.3932 1470.6401 1471.6003 1479.6606 1489.8207 2920.9932 2987.4656 2997.1189 3004.6294 3020.6626 3031.9473 3038.5083 3055.5774 3069.6492 3075.9311 3090.8786 3101.8048 3241.9660 3255.0855 2.2255 3.2336 3.0724 3.6983 2.7670 3.1379 3.6489 3.5398 2.5285 2.3027 2.5659 2.5564 3.3387 3.8870 3.3471 2.6678 1.5899 1.4295 1.4861 1.7794 1.3893 2.4590 3.5242 2.5994 6.2237 1.6335 4.8327 2.4327 2.9353 2.8492 2.3334 1.9277 2.0551 2.3469 1.6392 1.3304 1.6553 1.5790 1.1725 2.9519 1.3949 1.8158 1.3222 1.6481 1.2485 1.3581 1.8954 1.4886 1.3483 1.3534 3.1543 2.8259 1.1676 1.0826 1.0924 1.0831 1.0881 1.0940 1.0674 1.0653 1.0634 1.0596 1.0642 1.0626 1.0898 1.1013 1.1009 1.1024 1.1059 1.1061 1.0979 1.1008 0.0002 0.0022 0.0029 0.0071 0.0135 0.0298 0.1154 0.1796 0.1729 0.2112 0.2763 0.5703 0.7966 0.9373 0.8781 0.8072 0.5621 0.5245 0.5669 0.7261 0.5808 1.0490 1.5988 1.2585 3.0794 0.8390 2.5826 1.4885 1.7993 1.8251 1.5668 1.3080 1.4601 1.7204 1.3203 1.0846 1.3656 1.3560 1.0262 2.6594 1.2837 1.7224 1.2847 1.6266 1.2417 1.3712 1.9177 1.5277 1.3968 1.4989 3.5890 3.3854 1.4611 1.3679 1.3920 1.3820 1.4036 1.4307 5.3659 5.6018 5.6279 5.6361 5.7208 5.7554 5.9282 6.0583 6.1121 6.1452 6.2251 6.2698 6.7991 6.8718 0.2431 0.7143 1.0614 0.9509 0.4491 0.9420 2.2071 1.7085 0.2317 3.5189 10.2439 4.0332 7.8666 7.6313 22.3523 18.3824 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